Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7108. 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 26-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity gfpr int integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=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=101,11=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 0.64145 0.654 1.48277 C 0.67147 -0.69704 1.47223 H 0.45645 -1.31328 2.33726 H 0.40459 1.24845 2.35648 C 0.87358 1.33366 0.20173 H 0.76159 2.41821 0.19323 C 0.94052 -1.34415 0.18809 H 0.83283 -2.42434 0.13284 C 2.06531 0.79781 -0.57618 C 2.09329 -0.7477 -0.59572 H 2.99684 1.17931 -0.11215 H 2.06165 1.19342 -1.60807 H 3.04803 -1.10649 -0.16067 H 2.0833 -1.11741 -1.63751 C -0.5964 0.75668 -0.8899 C -0.60059 -0.72784 -0.92777 H -0.48523 1.35582 -1.78746 H -0.45383 -1.30159 -1.83198 O -1.7867 1.15212 -0.22275 O -1.77461 -1.16326 -0.27448 C -2.36783 -0.02126 0.39155 H -2.10056 -0.04608 1.45658 H -3.44007 -0.02173 0.15845 Add virtual bond connecting atoms C15 and C5 Dist= 3.63D+00. Add virtual bond connecting atoms C16 and C7 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3514 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.083 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4686 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0836 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4629 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0903 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5207 calculate D2E/DX2 analytically ! ! R8 R(5,15) 1.9197 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5162 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.0 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5459 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1084 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.1051 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.1088 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.1055 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.485 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0849 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4207 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0809 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.4123 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4463 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.449 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0983 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0973 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 124.0489 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.8943 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.9638 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.9101 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 116.9458 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 119.0551 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 116.8011 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 114.0161 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 103.6436 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 115.2775 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 102.4668 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 101.7292 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 117.7742 calculate D2E/DX2 analytically ! ! A14 A(2,7,10) 114.8083 calculate D2E/DX2 analytically ! ! A15 A(2,7,16) 102.223 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 116.1023 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 101.627 calculate D2E/DX2 analytically ! ! A18 A(10,7,16) 100.1486 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 111.8971 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 108.855 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 110.4201 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.5228 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2519 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 105.6919 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 111.8998 calculate D2E/DX2 analytically ! ! A26 A(7,10,13) 108.936 calculate D2E/DX2 analytically ! ! A27 A(7,10,14) 110.4093 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 109.5188 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 110.2489 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 105.6235 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 108.4887 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 103.0624 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 106.9097 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 122.0915 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 106.7299 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 108.703 calculate D2E/DX2 analytically ! ! A37 A(7,16,15) 106.9569 calculate D2E/DX2 analytically ! ! A38 A(7,16,18) 101.4511 calculate D2E/DX2 analytically ! ! A39 A(7,16,20) 106.7057 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 123.4757 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 107.3826 calculate D2E/DX2 analytically ! ! A42 A(18,16,20) 109.6436 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 108.0764 calculate D2E/DX2 analytically ! ! A44 A(16,20,21) 108.0557 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2405 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.4148 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 107.6226 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.1645 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 107.5817 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3442 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.3 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) 176.8292 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -176.1481 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 0.381 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 174.724 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -46.7883 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 62.916 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,6) -1.9126 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,9) 136.5752 calculate D2E/DX2 analytically ! ! D10 D(4,1,5,15) -113.7205 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -171.7338 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,10) 45.9624 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,16) -61.4203 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 4.9712 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,10) -137.3326 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,16) 115.2847 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 44.8779 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -76.3103 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) 168.0885 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -175.983 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 62.8288 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) -52.7724 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -65.9923 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) 172.8195 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 57.2183 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -55.9795 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 173.2791 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,19) 58.7855 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) -177.9077 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 51.3508 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) -63.1427 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 62.5845 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -68.157 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) 177.3494 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,9) -43.2786 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,13) 77.9611 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,14) -166.4794 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,9) 173.7686 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,13) -64.9917 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,14) 50.5678 calculate D2E/DX2 analytically ! ! D41 D(16,7,10,9) 65.3657 calculate D2E/DX2 analytically ! ! D42 D(16,7,10,13) -173.3946 calculate D2E/DX2 analytically ! ! D43 D(16,7,10,14) -57.8351 calculate D2E/DX2 analytically ! ! D44 D(2,7,16,15) 55.7742 calculate D2E/DX2 analytically ! ! D45 D(2,7,16,18) -173.6745 calculate D2E/DX2 analytically ! ! D46 D(2,7,16,20) -58.9091 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,15) 177.8715 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,18) -51.5772 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,20) 63.1882 calculate D2E/DX2 analytically ! ! D50 D(10,7,16,15) -62.5798 calculate D2E/DX2 analytically ! ! D51 D(10,7,16,18) 67.9715 calculate D2E/DX2 analytically ! ! D52 D(10,7,16,20) -177.2631 calculate D2E/DX2 analytically ! ! D53 D(5,9,10,7) -1.1007 calculate D2E/DX2 analytically ! ! D54 D(5,9,10,13) -122.0032 calculate D2E/DX2 analytically ! ! D55 D(5,9,10,14) 122.1908 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,7) 119.7006 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) -1.2019 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) -117.0079 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,7) -124.4064 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) 114.6912 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) -1.1149 calculate D2E/DX2 analytically ! ! D62 D(5,15,16,7) 0.0005 calculate D2E/DX2 analytically ! ! D63 D(5,15,16,18) -116.7726 calculate D2E/DX2 analytically ! ! D64 D(5,15,16,20) 114.2276 calculate D2E/DX2 analytically ! ! D65 D(17,15,16,7) 119.4055 calculate D2E/DX2 analytically ! ! D66 D(17,15,16,18) 2.6323 calculate D2E/DX2 analytically ! ! D67 D(17,15,16,20) -126.3675 calculate D2E/DX2 analytically ! ! D68 D(19,15,16,7) -114.8819 calculate D2E/DX2 analytically ! ! D69 D(19,15,16,18) 128.345 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,20) -0.6548 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,21) -103.9799 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) 11.9631 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 145.3911 calculate D2E/DX2 analytically ! ! D74 D(7,16,20,21) 103.5128 calculate D2E/DX2 analytically ! ! D75 D(15,16,20,21) -10.8825 calculate D2E/DX2 analytically ! ! D76 D(18,16,20,21) -147.3874 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -18.6068 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 99.1167 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -133.6083 calculate D2E/DX2 analytically ! ! D80 D(16,20,21,19) 18.1795 calculate D2E/DX2 analytically ! ! D81 D(16,20,21,22) -99.7101 calculate D2E/DX2 analytically ! ! D82 D(16,20,21,23) 133.2088 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 0.641451 0.653995 1.482772 2 6 0 0.671471 -0.697040 1.472234 3 1 0 0.456453 -1.313279 2.337258 4 1 0 0.404590 1.248445 2.356483 5 6 0 0.873579 1.333663 0.201728 6 1 0 0.761592 2.418213 0.193225 7 6 0 0.940521 -1.344154 0.188087 8 1 0 0.832834 -2.424338 0.132835 9 6 0 2.065314 0.797805 -0.576177 10 6 0 2.093291 -0.747703 -0.595720 11 1 0 2.996840 1.179306 -0.112152 12 1 0 2.061650 1.193420 -1.608065 13 1 0 3.048028 -1.106493 -0.160665 14 1 0 2.083298 -1.117411 -1.637506 15 6 0 -0.596395 0.756682 -0.889899 16 6 0 -0.600590 -0.727838 -0.927768 17 1 0 -0.485230 1.355816 -1.787464 18 1 0 -0.453826 -1.301585 -1.831981 19 8 0 -1.786697 1.152115 -0.222745 20 8 0 -1.774614 -1.163262 -0.274484 21 6 0 -2.367827 -0.021261 0.391549 22 1 0 -2.100563 -0.046075 1.456576 23 1 0 -3.440070 -0.021729 0.158451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351410 0.000000 3 H 2.152798 1.083628 0.000000 4 H 1.082980 2.153609 2.562321 0.000000 5 C 1.468641 2.403911 3.426483 2.206849 0.000000 6 H 2.188568 3.368796 4.314397 2.485054 1.090350 7 C 2.399636 1.462935 2.203227 3.422095 2.678688 8 H 3.366763 2.191708 2.497117 4.314781 3.758853 9 C 2.507457 2.893674 3.941220 3.400232 1.520695 10 C 2.897020 2.510094 3.406094 3.943580 2.540808 11 H 2.892679 3.382055 4.320435 3.580321 2.151879 12 H 3.444012 3.872296 4.942244 4.297268 2.169454 13 H 3.404676 2.912393 3.605363 4.343907 3.288452 14 H 3.866903 3.440996 4.299272 4.936323 3.294536 15 C 2.678129 3.049666 3.975899 3.432608 1.919734 16 C 3.043490 2.716449 3.481447 3.962624 2.774657 17 H 3.529363 4.022164 5.002416 4.239765 2.409095 18 H 4.001439 3.542542 4.267470 4.978229 3.583645 19 O 3.008790 3.512110 4.202797 3.385770 2.700038 20 O 3.496819 3.041664 3.438221 4.181776 3.670741 21 C 3.271466 3.295738 3.664922 3.627591 3.518318 22 H 2.830093 2.847485 2.986593 2.959967 3.510533 23 H 4.343874 4.368849 4.647386 4.607179 4.521784 6 7 8 9 10 6 H 0.000000 7 C 3.766623 0.000000 8 H 4.843452 1.086944 0.000000 9 C 2.217519 2.537173 3.521919 0.000000 10 C 3.524043 1.516241 2.220507 1.545885 0.000000 11 H 2.573806 3.269012 4.210605 1.108424 2.182568 12 H 2.536713 3.304902 4.198678 1.105132 2.189475 13 H 4.216228 2.149348 2.594213 2.182826 1.108840 14 H 4.195130 2.165673 2.530973 2.189702 1.105487 15 C 2.403741 2.817388 3.634222 2.680449 3.095824 16 C 3.606910 2.000000 2.461239 3.091641 2.714341 17 H 2.570288 3.636675 4.440091 2.878171 3.534659 18 H 4.406313 2.454932 2.603185 3.511488 2.884949 19 O 2.875728 3.719927 4.447403 3.884384 4.336211 20 O 4.413395 2.760191 2.924894 4.322251 3.903405 21 C 3.972862 3.568839 4.010728 4.610868 4.626445 22 H 3.982550 3.541506 4.001655 4.711555 4.721505 23 H 4.858857 4.575944 4.902132 5.614318 5.631509 11 12 13 14 15 11 H 0.000000 12 H 1.764238 0.000000 13 H 2.286887 2.890936 0.000000 14 H 2.904509 2.311120 1.764053 0.000000 15 C 3.700654 2.787778 4.157526 3.354384 0.000000 16 C 4.152581 3.352843 3.747565 2.803346 1.485009 17 H 3.868157 2.558350 4.603624 3.568848 1.084870 18 H 4.584728 3.550043 3.885143 2.551223 2.268107 19 O 4.784893 4.090305 5.336640 4.704164 1.420662 20 O 5.317965 4.695669 4.824319 4.091872 2.335192 21 C 5.520392 5.009408 5.551050 5.013095 2.320620 22 H 5.472292 5.315298 5.499813 5.312796 2.900497 23 H 6.553588 5.904751 6.585891 5.910463 3.129129 16 17 18 19 20 16 C 0.000000 17 H 2.256989 0.000000 18 H 1.080892 2.657959 0.000000 19 O 2.331980 2.045399 3.222860 0.000000 20 O 1.412341 3.208952 2.046805 2.315987 0.000000 21 C 2.315810 3.191960 3.201049 1.446333 1.449023 22 H 2.898244 3.885665 3.886213 2.086694 2.085885 23 H 3.121075 3.796748 3.810184 2.063217 2.065012 21 22 23 21 C 0.000000 22 H 1.098330 0.000000 23 H 1.097288 1.865476 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 0.641451 0.653995 1.482772 2 6 0 0.671471 -0.697040 1.472234 3 1 0 0.456453 -1.313279 2.337258 4 1 0 0.404590 1.248445 2.356483 5 6 0 0.873579 1.333663 0.201728 6 1 0 0.761592 2.418213 0.193225 7 6 0 0.940521 -1.344154 0.188087 8 1 0 0.832834 -2.424338 0.132835 9 6 0 2.065314 0.797805 -0.576177 10 6 0 2.093291 -0.747703 -0.595720 11 1 0 2.996840 1.179306 -0.112152 12 1 0 2.061650 1.193420 -1.608065 13 1 0 3.048028 -1.106493 -0.160665 14 1 0 2.083298 -1.117411 -1.637506 15 6 0 -0.596395 0.756682 -0.889899 16 6 0 -0.600590 -0.727838 -0.927768 17 1 0 -0.485230 1.355816 -1.787464 18 1 0 -0.453826 -1.301585 -1.831981 19 8 0 -1.786697 1.152115 -0.222745 20 8 0 -1.774614 -1.163262 -0.274484 21 6 0 -2.367827 -0.021261 0.391549 22 1 0 -2.100563 -0.046075 1.456576 23 1 0 -3.440070 -0.021729 0.158451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532227 1.0822062 1.0004128 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.212166858020 1.235871165458 2.802033020557 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 1.212166858020 1.235871165458 2.802033020557 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 1.212166858020 1.235871165458 2.802033020557 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.212166858020 1.235871165458 2.802033020557 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.268896241798 -1.317214984812 2.782119086568 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 1.268896241798 -1.317214984812 2.782119086568 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 1.268896241798 -1.317214984812 2.782119086568 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.268896241798 -1.317214984812 2.782119086568 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.862571019337 -2.481737896224 4.416777544941 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 0.862571019337 -2.481737896224 4.416777544941 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 33 - 35 0.862571019337 -2.481737896224 4.416777544941 0.1100000000D+01 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 0.764564522139 2.359218899292 4.453107529846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 0.764564522139 2.359218899292 4.453107529846 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 0.764564522139 2.359218899292 4.453107529846 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 1.650825303757 2.520257513287 0.381210696380 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 16 SP 3 bf 42 - 45 1.650825303757 2.520257513287 0.381210696380 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 17 SP 1 bf 46 - 49 1.650825303757 2.520257513287 0.381210696380 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 1.650825303757 2.520257513287 0.381210696380 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 1.439200699635 4.569760006849 0.365142355072 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 1.439200699635 4.569760006849 0.365142355072 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 1.439200699635 4.569760006849 0.365142355072 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 22 S 6 bf 61 - 61 1.777326964580 -2.540083260347 0.355432942202 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 C7 Shell 23 SP 3 bf 62 - 65 1.777326964580 -2.540083260347 0.355432942202 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 C7 Shell 24 SP 1 bf 66 - 69 1.777326964580 -2.540083260347 0.355432942202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 25 D 1 bf 70 - 75 1.777326964580 -2.540083260347 0.355432942202 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 1.573827870817 -4.581335177951 0.251021793907 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 1.573827870817 -4.581335177951 0.251021793907 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 1.573827870817 -4.581335177951 0.251021793907 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 3.902877999496 1.507632475401 -1.088816711022 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 C9 Shell 30 SP 3 bf 82 - 85 3.902877999496 1.507632475401 -1.088816711022 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 C9 Shell 31 SP 1 bf 86 - 89 3.902877999496 1.507632475401 -1.088816711022 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 3.902877999496 1.507632475401 -1.088816711022 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 96 - 96 3.955746644756 -1.412954384815 -1.125747628837 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 C10 Shell 34 SP 3 bf 97 - 100 3.955746644756 -1.412954384815 -1.125747628837 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 C10 Shell 35 SP 1 bf 101 - 104 3.955746644756 -1.412954384815 -1.125747628837 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 105 - 110 3.955746644756 -1.412954384815 -1.125747628837 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 5.663207080146 2.228564750558 -0.211936542210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 5.663207080146 2.228564750558 -0.211936542210 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 5.663207080146 2.228564750558 -0.211936542210 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 3.895954099967 2.255236479991 -3.038802430833 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 3.895954099967 2.255236479991 -3.038802430833 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 3.895954099967 2.255236479991 -3.038802430833 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 5.759938051975 -2.090969361643 -0.303612826095 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 5.759938051975 -2.090969361643 -0.303612826095 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 5.759938051975 -2.090969361643 -0.303612826095 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 3.936862558222 -2.111601252512 -3.094437857912 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 3.936862558222 -2.111601252512 -3.094437857912 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 3.936862558222 -2.111601252512 -3.094437857912 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -1.127023061868 1.429921651282 -1.681665372883 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 C15 Shell 50 SP 3 bf 132 - 135 -1.127023061868 1.429921651282 -1.681665372883 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 C15 Shell 51 SP 1 bf 136 - 139 -1.127023061868 1.429921651282 -1.681665372883 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -1.127023061868 1.429921651282 -1.681665372883 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 -1.134950676965 -1.375414586905 -1.753227411810 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 C16 Shell 54 SP 3 bf 147 - 150 -1.134950676965 -1.375414586905 -1.753227411810 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 C16 Shell 55 SP 1 bf 151 - 154 -1.134950676965 -1.375414586905 -1.753227411810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 -1.134950676965 -1.375414586905 -1.753227411810 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 161 - 161 -0.916951569950 2.562120812159 -3.377817409347 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 162 - 162 -0.916951569950 2.562120812159 -3.377817409347 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 59 P 1 bf 163 - 165 -0.916951569950 2.562120812159 -3.377817409347 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 -0.857606993495 -2.459639307624 -3.461942347605 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 -0.857606993495 -2.459639307624 -3.461942347605 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 -0.857606993495 -2.459639307624 -3.461942347605 0.1100000000D+01 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 -3.376367800298 2.177181896750 -0.420927024424 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 O19 Shell 64 SP 3 bf 172 - 175 -3.376367800298 2.177181896750 -0.420927024424 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 O19 Shell 65 SP 1 bf 176 - 179 -3.376367800298 2.177181896750 -0.420927024424 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 -3.376367800298 2.177181896750 -0.420927024424 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 67 S 6 bf 186 - 186 -3.353534573160 -2.198246529374 -0.518699564814 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 O20 Shell 68 SP 3 bf 187 - 190 -3.353534573160 -2.198246529374 -0.518699564814 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 O20 Shell 69 SP 1 bf 191 - 194 -3.353534573160 -2.198246529374 -0.518699564814 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 70 D 1 bf 195 - 200 -3.353534573160 -2.198246529374 -0.518699564814 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 71 S 6 bf 201 - 201 -4.474544517026 -0.040177310390 0.739920400651 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 C21 Shell 72 SP 3 bf 202 - 205 -4.474544517026 -0.040177310390 0.739920400651 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 C21 Shell 73 SP 1 bf 206 - 209 -4.474544517026 -0.040177310390 0.739920400651 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 74 D 1 bf 210 - 215 -4.474544517026 -0.040177310390 0.739920400651 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 -3.969488755423 -0.087069013173 2.752529754779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 -3.969488755423 -0.087069013173 2.752529754779 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 -3.969488755423 -0.087069013173 2.752529754779 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 -6.500790134997 -0.041061547673 0.299429018527 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 -6.500790134997 -0.041061547673 0.299429018527 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 -6.500790134997 -0.041061547673 0.299429018527 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.3078096850 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.536182070 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.01D-01 8.61D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.46D-02 4.27D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.02D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.14D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 7.77D-10 2.68D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 7.66D-13 8.65D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 7.46D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 388 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15963 -19.15737 -10.28193 -10.24951 -10.24921 Alpha occ. eigenvalues -- -10.19534 -10.19438 -10.18555 -10.18532 -10.17700 Alpha occ. eigenvalues -- -10.17579 -1.07720 -0.98947 -0.83844 -0.75130 Alpha occ. eigenvalues -- -0.73951 -0.72877 -0.63081 -0.60492 -0.59576 Alpha occ. eigenvalues -- -0.59292 -0.52018 -0.49877 -0.48691 -0.48033 Alpha occ. eigenvalues -- -0.45635 -0.43690 -0.42002 -0.40143 -0.40051 Alpha occ. eigenvalues -- -0.38913 -0.38109 -0.36808 -0.34548 -0.34261 Alpha occ. eigenvalues -- -0.32715 -0.31728 -0.31216 -0.27367 -0.21797 Alpha occ. eigenvalues -- -0.20373 Alpha virt. eigenvalues -- 0.00971 0.04034 0.08321 0.10147 0.11366 Alpha virt. eigenvalues -- 0.12328 0.13265 0.13887 0.14453 0.15501 Alpha virt. eigenvalues -- 0.16726 0.17002 0.17326 0.18577 0.19465 Alpha virt. eigenvalues -- 0.19633 0.20365 0.22862 0.24129 0.24951 Alpha virt. eigenvalues -- 0.25942 0.29686 0.31996 0.32672 0.41918 Alpha virt. eigenvalues -- 0.42939 0.47902 0.49540 0.50951 0.52250 Alpha virt. eigenvalues -- 0.53060 0.54259 0.55586 0.55972 0.57603 Alpha virt. eigenvalues -- 0.59078 0.59218 0.62240 0.63975 0.64842 Alpha virt. eigenvalues -- 0.68180 0.69262 0.71996 0.72447 0.75058 Alpha virt. eigenvalues -- 0.77947 0.78750 0.79743 0.81877 0.82596 Alpha virt. eigenvalues -- 0.83009 0.83813 0.84081 0.84370 0.86026 Alpha virt. eigenvalues -- 0.86738 0.86912 0.87476 0.90352 0.92132 Alpha virt. eigenvalues -- 0.92824 0.93373 0.94299 1.00554 1.01073 Alpha virt. eigenvalues -- 1.01633 1.08529 1.09641 1.11995 1.14010 Alpha virt. eigenvalues -- 1.14821 1.18582 1.22366 1.24081 1.25035 Alpha virt. eigenvalues -- 1.29810 1.36469 1.39072 1.41760 1.43700 Alpha virt. eigenvalues -- 1.46914 1.49140 1.50240 1.56265 1.59419 Alpha virt. eigenvalues -- 1.59824 1.62388 1.64684 1.66903 1.70173 Alpha virt. eigenvalues -- 1.70873 1.71666 1.74757 1.78613 1.83299 Alpha virt. eigenvalues -- 1.85048 1.86409 1.89768 1.90568 1.91376 Alpha virt. eigenvalues -- 1.91996 1.93349 1.93795 1.94385 1.96284 Alpha virt. eigenvalues -- 1.99790 2.02326 2.02940 2.03503 2.05225 Alpha virt. eigenvalues -- 2.06187 2.07816 2.08850 2.16752 2.18351 Alpha virt. eigenvalues -- 2.19640 2.21817 2.25333 2.26303 2.29441 Alpha virt. eigenvalues -- 2.30407 2.33026 2.33633 2.33990 2.37928 Alpha virt. eigenvalues -- 2.38523 2.38967 2.41262 2.44882 2.45386 Alpha virt. eigenvalues -- 2.47285 2.47609 2.48799 2.51433 2.52892 Alpha virt. eigenvalues -- 2.54995 2.57336 2.59068 2.59498 2.59962 Alpha virt. eigenvalues -- 2.62737 2.63294 2.64605 2.67897 2.72118 Alpha virt. eigenvalues -- 2.72897 2.75487 2.76025 2.76660 2.76994 Alpha virt. eigenvalues -- 2.82839 2.85459 2.86145 2.89824 2.90786 Alpha virt. eigenvalues -- 2.91221 2.95768 3.00235 3.01641 3.10085 Alpha virt. eigenvalues -- 3.21807 3.21930 3.26290 3.28704 3.32201 Alpha virt. eigenvalues -- 3.32676 3.36354 3.39705 3.40150 3.44156 Alpha virt. eigenvalues -- 3.51770 3.53485 3.73114 4.03616 4.22155 Alpha virt. eigenvalues -- 4.22741 4.38724 4.44325 4.54242 4.55578 Alpha virt. eigenvalues -- 4.62825 4.73664 4.80632 5.12307 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15963 -19.15737 -10.28193 -10.24951 -10.24921 1 1 C 1S -0.00002 0.00001 -0.00006 -0.00013 0.00016 2 2S -0.00006 -0.00001 -0.00015 -0.00023 0.00043 3 2PX 0.00001 -0.00004 0.00006 0.00003 0.00001 4 2PY 0.00002 0.00003 0.00003 0.00003 0.00005 5 2PZ 0.00001 -0.00002 0.00001 0.00017 -0.00018 6 3S 0.00055 -0.00013 0.00129 -0.00004 -0.00187 7 3PX -0.00004 0.00001 -0.00004 0.00006 0.00004 8 3PY -0.00015 0.00013 0.00019 -0.00063 0.00192 9 3PZ -0.00021 0.00000 -0.00054 -0.00022 0.00017 10 4XX -0.00004 0.00003 -0.00011 -0.00012 0.00016 11 4YY -0.00002 0.00003 -0.00005 -0.00013 0.00018 12 4ZZ -0.00002 0.00002 -0.00002 -0.00017 0.00015 13 4XY 0.00001 -0.00001 -0.00001 0.00008 -0.00008 14 4XZ 0.00000 0.00002 -0.00001 0.00007 -0.00005 15 4YZ 0.00000 -0.00001 -0.00002 -0.00006 -0.00002 16 2 C 1S 0.00001 -0.00001 -0.00005 -0.00009 -0.00018 17 2S -0.00001 -0.00005 -0.00012 -0.00012 -0.00044 18 2PX -0.00004 0.00001 0.00006 0.00003 0.00000 19 2PY -0.00002 -0.00002 -0.00003 -0.00004 0.00003 20 2PZ -0.00002 0.00001 0.00000 0.00012 0.00021 21 3S -0.00021 0.00047 0.00108 -0.00053 0.00173 22 3PX 0.00001 -0.00004 -0.00001 0.00004 -0.00012 23 3PY -0.00017 0.00013 -0.00021 0.00015 0.00201 24 3PZ 0.00005 -0.00017 -0.00045 -0.00013 -0.00016 25 4XX 0.00003 -0.00004 -0.00010 -0.00008 -0.00018 26 4YY 0.00003 -0.00002 -0.00004 -0.00009 -0.00020 27 4ZZ 0.00002 -0.00002 -0.00002 -0.00013 -0.00018 28 4XY 0.00001 -0.00001 0.00001 -0.00006 -0.00010 29 4XZ 0.00002 0.00000 -0.00002 0.00005 0.00005 30 4YZ 0.00001 0.00000 0.00002 0.00007 -0.00001 31 3 H 1S 0.00000 0.00000 -0.00001 0.00011 0.00009 32 2S 0.00000 0.00004 -0.00011 0.00012 0.00035 33 3PX -0.00001 0.00001 0.00002 0.00001 0.00004 34 3PY 0.00000 0.00000 0.00001 0.00004 -0.00002 35 3PZ -0.00001 0.00000 0.00003 -0.00004 -0.00007 36 4 H 1S 0.00000 0.00000 -0.00001 0.00013 -0.00006 37 2S 0.00005 0.00002 -0.00009 0.00021 -0.00030 38 3PX 0.00001 -0.00001 0.00002 0.00002 -0.00004 39 3PY 0.00000 0.00000 -0.00001 -0.00003 -0.00003 40 3PZ 0.00000 -0.00001 0.00003 -0.00006 0.00005 41 5 C 1S 0.00000 0.00000 0.00006 0.00005 0.00003 42 2S 0.00003 -0.00005 0.00021 -0.00052 0.00088 43 2PX -0.00001 -0.00007 0.00000 0.00002 0.00014 44 2PY 0.00000 -0.00001 -0.00003 0.00003 -0.00006 45 2PZ 0.00000 0.00002 0.00000 -0.00008 0.00023 46 3S -0.00032 0.00055 -0.00139 0.00298 -0.00443 47 3PX 0.00009 0.00037 0.00024 -0.00167 0.00191 48 3PY 0.00017 -0.00013 0.00077 -0.00061 0.00134 49 3PZ -0.00012 -0.00039 -0.00048 -0.00017 -0.00020 50 4XX -0.00001 0.00006 0.00002 -0.00010 0.00004 51 4YY -0.00001 0.00003 0.00006 -0.00026 0.00026 52 4ZZ 0.00001 0.00003 0.00004 -0.00020 0.00019 53 4XY -0.00001 -0.00001 -0.00003 0.00010 -0.00014 54 4XZ 0.00001 -0.00001 0.00003 0.00008 -0.00012 55 4YZ 0.00001 0.00001 0.00002 0.00001 -0.00004 56 6 H 1S 0.00000 0.00001 0.00000 -0.00014 0.00011 57 2S -0.00003 0.00000 -0.00021 -0.00001 0.00005 58 3PX -0.00001 -0.00005 -0.00002 0.00006 -0.00010 59 3PY 0.00000 0.00000 0.00002 -0.00005 0.00003 60 3PZ 0.00001 0.00002 0.00002 -0.00002 0.00001 61 7 C 1S 0.00000 0.00000 0.00005 0.00003 -0.00009 62 2S -0.00007 0.00003 0.00019 -0.00033 -0.00102 63 2PX -0.00007 -0.00001 0.00000 0.00005 -0.00008 64 2PY 0.00001 -0.00001 0.00003 -0.00001 -0.00007 65 2PZ 0.00002 0.00000 0.00001 -0.00003 -0.00022 66 3S 0.00063 -0.00029 -0.00124 0.00177 0.00469 67 3PX 0.00032 0.00009 0.00023 -0.00115 -0.00207 68 3PY 0.00020 -0.00015 -0.00069 0.00022 0.00131 69 3PZ -0.00038 -0.00009 -0.00046 -0.00018 0.00025 70 4XX 0.00006 -0.00001 0.00002 -0.00006 -0.00006 71 4YY 0.00002 -0.00001 0.00006 -0.00020 -0.00032 72 4ZZ 0.00002 0.00000 0.00004 -0.00013 -0.00022 73 4XY 0.00001 0.00001 0.00003 -0.00007 -0.00016 74 4XZ -0.00001 0.00001 0.00003 0.00007 0.00016 75 4YZ -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 76 8 H 1S 0.00001 0.00000 0.00000 -0.00010 -0.00013 77 2S 0.00002 -0.00003 -0.00020 -0.00005 -0.00010 78 3PX -0.00004 -0.00001 -0.00002 0.00004 0.00012 79 3PY 0.00000 0.00000 -0.00002 0.00005 0.00004 80 3PZ 0.00002 0.00001 0.00002 -0.00001 0.00000 81 9 C 1S 0.00000 0.00003 -0.00001 -0.00007 0.00006 82 2S -0.00002 0.00015 -0.00005 -0.00012 0.00014 83 2PX 0.00001 -0.00002 0.00000 0.00014 -0.00013 84 2PY -0.00002 -0.00001 0.00003 0.00002 0.00003 85 2PZ 0.00000 -0.00002 0.00003 0.00006 0.00000 86 3S 0.00024 -0.00099 0.00017 0.00029 -0.00005 87 3PX -0.00018 0.00056 -0.00026 -0.00046 0.00069 88 3PY -0.00016 0.00001 -0.00017 0.00016 -0.00034 89 3PZ -0.00002 -0.00004 0.00005 -0.00041 0.00053 90 4XX 0.00000 0.00002 0.00001 -0.00007 0.00005 91 4YY 0.00000 0.00004 -0.00003 -0.00007 0.00007 92 4ZZ 0.00001 0.00005 -0.00001 -0.00005 0.00008 93 4XY 0.00001 0.00002 0.00001 -0.00006 0.00000 94 4XZ 0.00000 0.00002 -0.00003 0.00001 0.00000 95 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00005 96 10 C 1S 0.00003 0.00000 -0.00001 -0.00006 -0.00007 97 2S 0.00015 -0.00003 -0.00005 -0.00010 -0.00015 98 2PX -0.00002 0.00001 0.00001 0.00010 0.00015 99 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00003 100 2PZ -0.00002 0.00000 0.00003 0.00005 0.00001 101 3S -0.00098 0.00024 0.00016 0.00036 0.00003 102 3PX 0.00056 -0.00020 -0.00026 -0.00032 -0.00073 103 3PY -0.00001 0.00014 0.00015 -0.00004 -0.00035 104 3PZ -0.00004 -0.00002 0.00006 -0.00027 -0.00061 105 4XX 0.00002 0.00000 0.00000 -0.00006 -0.00006 106 4YY 0.00004 0.00000 -0.00003 -0.00005 -0.00007 107 4ZZ 0.00005 0.00000 -0.00001 -0.00003 -0.00008 108 4XY -0.00002 -0.00001 -0.00001 0.00006 0.00001 109 4XZ 0.00002 0.00000 -0.00003 0.00001 0.00000 110 4YZ 0.00001 0.00000 0.00001 -0.00001 -0.00005 111 11 H 1S 0.00001 0.00000 0.00002 0.00003 -0.00005 112 2S 0.00006 -0.00013 0.00010 0.00048 -0.00050 113 3PX 0.00000 0.00000 0.00000 -0.00006 0.00005 114 3PY 0.00001 0.00001 0.00001 -0.00003 0.00002 115 3PZ 0.00000 0.00001 -0.00001 0.00001 -0.00001 116 12 H 1S -0.00002 0.00007 -0.00002 -0.00007 0.00008 117 2S 0.00001 0.00001 0.00003 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0.00752 221 23 H 1S 0.54355 222 2S 0.33644 223 3PX 0.00768 224 3PY 0.00113 225 3PZ 0.00204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.869165 0.628139 -0.048479 0.379334 0.409277 -0.035454 2 C 0.628139 4.848169 0.378808 -0.047523 -0.043813 0.006732 3 H -0.048479 0.378808 0.638081 -0.007480 0.005412 -0.000128 4 H 0.379334 -0.047523 -0.007480 0.635842 -0.047282 -0.006833 5 C 0.409277 -0.043813 0.005412 -0.047282 5.031926 0.373287 6 H -0.035454 0.006732 -0.000128 -0.006833 0.373287 0.637225 7 C -0.045222 0.416165 -0.047994 0.005369 -0.016033 0.000286 8 H 0.006749 -0.035649 -0.006720 -0.000135 0.000165 -0.000012 9 C -0.030926 -0.028056 -0.000135 0.003953 0.346641 -0.040762 10 C -0.028756 -0.031590 0.004000 -0.000083 -0.042900 0.005532 11 H -0.005586 0.002770 0.000002 0.000218 -0.030862 -0.002457 12 H 0.004925 0.000755 0.000018 -0.000190 -0.037769 -0.001560 13 H 0.002672 -0.005701 0.000223 0.000003 0.002298 -0.000122 14 H 0.000767 0.004840 -0.000191 0.000017 0.001708 -0.000171 15 C -0.024120 -0.025460 0.000260 0.001510 0.278320 -0.023581 16 C -0.028185 -0.018984 0.001586 0.000252 -0.027427 0.002567 17 H 0.002302 0.000829 0.000012 -0.000133 -0.040609 -0.001078 18 H 0.000977 0.001853 -0.000130 0.000011 0.002440 -0.000092 19 O 0.005099 0.000968 -0.000025 -0.000094 -0.040945 0.001731 20 O 0.001755 0.004247 -0.000225 -0.000022 -0.000243 -0.000032 21 C -0.002045 -0.002147 -0.000156 -0.000178 0.000408 -0.000183 22 H 0.000295 0.001002 0.000810 0.000795 0.002178 0.000025 23 H 0.000464 0.000401 -0.000008 -0.000006 -0.000221 0.000001 7 8 9 10 11 12 1 C -0.045222 0.006749 -0.030926 -0.028756 -0.005586 0.004925 2 C 0.416165 -0.035649 -0.028056 -0.031590 0.002770 0.000755 3 H -0.047994 -0.006720 -0.000135 0.004000 0.000002 0.000018 4 H 0.005369 -0.000135 0.003953 -0.000083 0.000218 -0.000190 5 C -0.016033 0.000165 0.346641 -0.042900 -0.030862 -0.037769 6 H 0.000286 -0.000012 -0.040762 0.005532 -0.002457 -0.001560 7 C 5.031389 0.373719 -0.045048 0.353010 0.001915 0.002109 8 H 0.373719 0.635509 0.005605 -0.041505 -0.000134 -0.000166 9 C -0.045048 0.005605 4.982366 0.350149 0.370680 0.369359 10 C 0.353010 -0.041505 0.350149 4.967952 -0.034844 -0.032650 11 H 0.001915 -0.000134 0.370680 -0.034844 0.644163 -0.040884 12 H 0.002109 -0.000166 0.369359 -0.032650 -0.040884 0.655932 13 H -0.032742 -0.002127 -0.036062 0.370820 -0.012560 0.005087 14 H -0.037827 -0.001741 -0.032158 0.370496 0.005083 -0.012839 15 C -0.024696 0.002125 -0.032935 -0.011661 0.003445 -0.006714 16 C 0.267060 -0.020861 -0.012655 -0.028658 0.000239 0.001537 17 H 0.002423 -0.000078 -0.000783 0.000239 -0.000286 0.005836 18 H -0.037417 -0.000573 0.000487 -0.000780 0.000020 -0.000461 19 O -0.000022 -0.000024 0.001394 0.000211 -0.000046 0.000121 20 O -0.037608 0.001722 0.000261 0.001087 0.000000 -0.000004 21 C 0.000740 -0.000153 -0.000065 -0.000047 0.000002 -0.000005 22 H 0.001962 0.000008 -0.000080 -0.000058 0.000003 -0.000003 23 H -0.000202 0.000002 0.000008 0.000006 0.000000 0.000000 13 14 15 16 17 18 1 C 0.002672 0.000767 -0.024120 -0.028185 0.002302 0.000977 2 C -0.005701 0.004840 -0.025460 -0.018984 0.000829 0.001853 3 H 0.000223 -0.000191 0.000260 0.001586 0.000012 -0.000130 4 H 0.000003 0.000017 0.001510 0.000252 -0.000133 0.000011 5 C 0.002298 0.001708 0.278320 -0.027427 -0.040609 0.002440 6 H -0.000122 -0.000171 -0.023581 0.002567 -0.001078 -0.000092 7 C -0.032742 -0.037827 -0.024696 0.267060 0.002423 -0.037417 8 H -0.002127 -0.001741 0.002125 -0.020861 -0.000078 -0.000573 9 C -0.036062 -0.032158 -0.032935 -0.012655 -0.000783 0.000487 10 C 0.370820 0.370496 -0.011661 -0.028658 0.000239 -0.000780 11 H -0.012560 0.005083 0.003445 0.000239 -0.000286 0.000020 12 H 0.005087 -0.012839 -0.006714 0.001537 0.005836 -0.000461 13 H 0.648428 -0.041846 0.000239 0.003265 0.000025 -0.000302 14 H -0.041846 0.656166 0.001558 -0.007182 -0.000449 0.005763 15 C 0.000239 0.001558 4.872985 0.360135 0.370427 -0.036467 16 C 0.003265 -0.007182 0.360135 4.875801 -0.036608 0.369056 17 H 0.000025 -0.000449 0.370427 -0.036608 0.622949 -0.003261 18 H -0.000302 0.005763 -0.036467 0.369056 -0.003261 0.620067 19 O 0.000000 -0.000004 0.229408 -0.034939 -0.036876 0.001971 20 O -0.000042 0.000126 -0.035063 0.232739 0.001981 -0.036545 21 C 0.000002 -0.000007 -0.053241 -0.053696 0.005470 0.005412 22 H 0.000002 -0.000004 0.001745 0.001869 -0.000418 -0.000400 23 H 0.000000 0.000000 0.003798 0.003757 0.000099 0.000089 19 20 21 22 23 1 C 0.005099 0.001755 -0.002045 0.000295 0.000464 2 C 0.000968 0.004247 -0.002147 0.001002 0.000401 3 H -0.000025 -0.000225 -0.000156 0.000810 -0.000008 4 H -0.000094 -0.000022 -0.000178 0.000795 -0.000006 5 C -0.040945 -0.000243 0.000408 0.002178 -0.000221 6 H 0.001731 -0.000032 -0.000183 0.000025 0.000001 7 C -0.000022 -0.037608 0.000740 0.001962 -0.000202 8 H -0.000024 0.001722 -0.000153 0.000008 0.000002 9 C 0.001394 0.000261 -0.000065 -0.000080 0.000008 10 C 0.000211 0.001087 -0.000047 -0.000058 0.000006 11 H -0.000046 0.000000 0.000002 0.000003 0.000000 12 H 0.000121 -0.000004 -0.000005 -0.000003 0.000000 13 H 0.000000 -0.000042 0.000002 0.000002 0.000000 14 H -0.000004 0.000126 -0.000007 -0.000004 0.000000 15 C 0.229408 -0.035063 -0.053241 0.001745 0.003798 16 C -0.034939 0.232739 -0.053696 0.001869 0.003757 17 H -0.036876 0.001981 0.005470 -0.000418 0.000099 18 H 0.001971 -0.036545 0.005412 -0.000400 0.000089 19 O 8.259983 -0.044143 0.251259 -0.046061 -0.034323 20 O -0.044143 8.251141 0.248253 -0.045951 -0.033931 21 C 0.251259 0.248253 4.558715 0.369062 0.368978 22 H -0.046061 -0.045951 0.369062 0.663711 -0.059177 23 H -0.034323 -0.033931 0.368978 -0.059177 0.641102 Mulliken charges: 1 1 C -0.063147 2 C -0.056755 3 H 0.082460 4 H 0.082655 5 C -0.125958 6 H 0.085078 7 C -0.131335 8 H 0.084275 9 C -0.171234 10 C -0.169969 11 H 0.099120 12 H 0.087566 13 H 0.098441 14 H 0.087894 15 C 0.147982 16 C 0.149334 17 H 0.107987 18 H 0.108284 19 O -0.514645 20 O -0.509502 21 C 0.303622 22 H 0.108686 23 H 0.109162 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019509 2 C 0.025705 5 C -0.040880 7 C -0.047060 9 C 0.015451 10 C 0.016366 15 C 0.255969 16 C 0.257617 19 O -0.514645 20 O -0.509502 21 C 0.521470 APT charges: 1 1 C -0.479033 2 C -0.467587 3 H 0.497857 4 H 0.495497 5 C -0.492085 6 H 0.454977 7 C -0.486311 8 H 0.453471 9 C -0.894287 10 C -0.896918 11 H 0.520224 12 H 0.390327 13 H 0.521985 14 H 0.387967 15 C -0.327884 16 C -0.328178 17 H 0.467595 18 H 0.465432 19 O -0.360567 20 O -0.346891 21 C -0.453317 22 H 0.247548 23 H 0.630179 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016464 2 C 0.030270 5 C -0.037108 7 C -0.032841 9 C 0.016263 10 C 0.013034 15 C 0.139711 16 C 0.137254 19 O -0.360567 20 O -0.346891 21 C 0.424410 Electronic spatial extent (au): = 1410.4027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8015 Y= 0.0077 Z= -0.2523 Tot= 0.8403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.5332 YY= -66.7577 ZZ= -61.7528 XY= 0.0863 XZ= -2.5965 YZ= -0.1198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8520 YY= -2.0765 ZZ= 2.9284 XY= 0.0863 XZ= -2.5965 YZ= -0.1198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.5378 YYY= 0.0429 ZZZ= -3.0294 XYY= 5.2505 XXY= -0.3543 XXZ= 3.4569 XZZ= -8.4014 YZZ= -0.1353 YYZ= -0.2860 XYZ= 0.2492 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -950.9746 YYYY= -454.5839 ZZZZ= -372.2190 XXXY= 1.3481 XXXZ= -10.5788 YYYX= -0.3230 YYYZ= -0.0458 ZZZX= -1.9407 ZZZY= 0.3195 XXYY= -265.1385 XXZZ= -237.7569 YYZZ= -132.1527 XXYZ= -0.3067 YYXZ= 0.6295 ZZXY= -0.1743 N-N= 6.583078096850D+02 E-N=-2.481606914259D+03 KE= 4.955458236878D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.159627 29.027022 2 O -19.157366 29.027080 3 O -10.281928 15.890275 4 O -10.249510 15.888004 5 O -10.249214 15.896328 6 O -10.195341 15.892111 7 O -10.194378 15.891638 8 O -10.185553 15.883992 9 O -10.185319 15.889579 10 O -10.177000 15.877970 11 O -10.175794 15.886034 12 O -1.077197 2.283848 13 O -0.989473 2.758474 14 O -0.838436 1.372464 15 O -0.751301 1.648450 16 O -0.739515 1.504375 17 O -0.728766 1.472516 18 O -0.630808 1.817242 19 O -0.604918 1.724409 20 O -0.595758 1.389890 21 O -0.592915 1.451268 22 O -0.520181 1.147173 23 O -0.498769 1.086695 24 O -0.486913 1.275114 25 O -0.480327 1.386330 26 O -0.456350 1.041316 27 O -0.436897 1.578545 28 O -0.420021 1.373859 29 O -0.401430 1.223267 30 O -0.400508 1.554439 31 O -0.389127 1.216847 32 O -0.381089 1.544849 33 O -0.368081 1.561513 34 O -0.345476 1.506148 35 O -0.342615 1.776192 36 O -0.327148 1.987964 37 O -0.317278 1.464392 38 O -0.312158 1.644062 39 O -0.273674 1.576156 40 O -0.217971 1.682067 41 O -0.203726 1.673015 42 V 0.009712 1.480517 43 V 0.040343 1.646634 44 V 0.083209 0.928105 45 V 0.101465 1.267490 46 V 0.113665 1.923491 47 V 0.123275 0.966207 48 V 0.132648 1.037221 49 V 0.138865 1.236379 50 V 0.144528 1.216525 51 V 0.155012 1.749283 52 V 0.167260 1.244827 53 V 0.170017 1.324902 54 V 0.173259 1.694260 55 V 0.185774 1.418257 56 V 0.194650 1.310273 57 V 0.196333 1.178848 58 V 0.203650 2.370552 59 V 0.228617 1.335081 60 V 0.241295 1.264857 61 V 0.249507 1.478336 62 V 0.259419 1.561681 63 V 0.296862 1.660869 64 V 0.319963 1.709011 65 V 0.326717 2.524034 66 V 0.419182 1.933145 67 V 0.429392 2.100092 68 V 0.479022 1.672574 69 V 0.495398 1.955339 70 V 0.509511 1.912179 71 V 0.522496 2.200306 72 V 0.530602 2.515231 73 V 0.542591 1.934201 74 V 0.555860 1.819794 75 V 0.559724 2.129998 76 V 0.576026 2.196855 77 V 0.590778 2.063562 78 V 0.592182 2.061996 79 V 0.622398 2.107234 80 V 0.639750 2.588776 81 V 0.648418 2.659438 82 V 0.681800 2.502747 83 V 0.692619 2.277253 84 V 0.719962 2.413844 85 V 0.724470 2.245269 86 V 0.750577 2.431616 87 V 0.779468 2.305294 88 V 0.787498 2.509597 89 V 0.797429 2.388754 90 V 0.818770 2.599405 91 V 0.825964 2.471235 92 V 0.830093 2.652557 93 V 0.838126 2.482651 94 V 0.840812 2.345925 95 V 0.843695 2.614536 96 V 0.860258 2.545388 97 V 0.867381 2.544354 98 V 0.869116 2.489715 99 V 0.874755 2.240484 100 V 0.903517 2.728066 101 V 0.921317 2.525466 102 V 0.928238 2.549493 103 V 0.933732 2.599876 104 V 0.942986 2.414471 105 V 1.005541 2.503506 106 V 1.010728 2.391265 107 V 1.016326 2.620451 108 V 1.085294 2.814715 109 V 1.096406 2.565727 110 V 1.119953 2.564519 111 V 1.140104 2.327050 112 V 1.148207 2.655698 113 V 1.185820 2.294180 114 V 1.223664 2.334200 115 V 1.240806 2.556626 116 V 1.250346 2.689220 117 V 1.298098 2.691304 118 V 1.364695 3.085705 119 V 1.390716 2.562778 120 V 1.417601 2.513407 121 V 1.436997 2.553845 122 V 1.469136 2.634155 123 V 1.491396 2.701063 124 V 1.502401 2.635230 125 V 1.562650 2.789992 126 V 1.594193 2.979217 127 V 1.598243 2.748080 128 V 1.623884 2.777267 129 V 1.646840 2.733118 130 V 1.669028 2.863429 131 V 1.701733 2.829828 132 V 1.708728 2.758752 133 V 1.716660 2.883053 134 V 1.747569 2.993034 135 V 1.786127 3.017540 136 V 1.832987 3.032802 137 V 1.850483 3.030992 138 V 1.864092 3.068337 139 V 1.897677 3.435685 140 V 1.905676 3.318852 141 V 1.913758 3.095615 142 V 1.919964 3.592196 143 V 1.933489 3.321558 144 V 1.937947 3.239912 145 V 1.943851 3.232632 146 V 1.962837 3.193167 147 V 1.997904 3.183234 148 V 2.023256 3.205925 149 V 2.029396 3.440588 150 V 2.035029 3.139188 151 V 2.052249 3.279078 152 V 2.061870 3.385064 153 V 2.078163 3.368058 154 V 2.088502 3.283582 155 V 2.167517 3.722498 156 V 2.183507 3.387597 157 V 2.196397 3.379469 158 V 2.218165 3.411926 159 V 2.253331 3.549722 160 V 2.263029 3.245742 161 V 2.294406 3.485573 162 V 2.304071 3.518073 163 V 2.330256 3.601115 164 V 2.336328 3.459932 165 V 2.339901 3.583217 166 V 2.379278 3.520110 167 V 2.385225 3.633029 168 V 2.389665 3.519365 169 V 2.412622 3.408978 170 V 2.448815 3.521397 171 V 2.453864 3.662554 172 V 2.472851 3.412581 173 V 2.476089 3.598738 174 V 2.487991 3.665977 175 V 2.514335 3.845445 176 V 2.528918 3.733929 177 V 2.549953 3.552221 178 V 2.573357 3.802188 179 V 2.590677 3.729682 180 V 2.594984 3.685010 181 V 2.599624 3.839905 182 V 2.627373 3.898916 183 V 2.632945 3.995418 184 V 2.646054 3.872612 185 V 2.678968 3.892453 186 V 2.721182 3.912453 187 V 2.728972 3.858995 188 V 2.754867 3.957696 189 V 2.760254 4.054518 190 V 2.766600 3.824402 191 V 2.769936 4.162422 192 V 2.828394 4.071778 193 V 2.854588 4.213391 194 V 2.861449 4.520409 195 V 2.898243 4.189967 196 V 2.907860 4.144708 197 V 2.912211 4.151507 198 V 2.957682 4.224568 199 V 3.002352 4.376239 200 V 3.016408 4.398443 201 V 3.100849 4.954742 202 V 3.218065 4.895711 203 V 3.219300 4.858032 204 V 3.262900 4.980718 205 V 3.287039 5.031954 206 V 3.322008 5.093088 207 V 3.326757 4.996404 208 V 3.363542 5.304132 209 V 3.397051 5.075590 210 V 3.401496 4.979980 211 V 3.441556 5.258729 212 V 3.517698 5.363809 213 V 3.534850 5.124242 214 V 3.731144 5.758562 215 V 4.036163 10.790145 216 V 4.221549 10.220333 217 V 4.227414 10.298852 218 V 4.387244 9.996475 219 V 4.443247 10.212835 220 V 4.542420 10.326306 221 V 4.555776 9.960734 222 V 4.628254 10.477978 223 V 4.736643 10.497023 224 V 4.806323 10.615793 225 V 5.123067 11.899173 Total kinetic energy from orbitals= 4.955458236878D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 154.245 -1.257 157.573 13.763 0.419 149.604 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 0.005756804 0.007628305 -0.002436654 2 6 0.005455612 -0.006985748 -0.002598837 3 1 -0.002533425 0.001598622 0.003436438 4 1 -0.002434695 -0.001728417 0.003593470 5 6 -0.039672019 -0.019692563 -0.029009667 6 1 0.002344361 -0.000745480 0.001949776 7 6 -0.041630073 0.021477064 -0.028933037 8 1 0.002712981 -0.001087850 0.002385804 9 6 0.013159377 0.009467031 -0.002347913 10 6 0.013531116 -0.008884325 -0.003400714 11 1 -0.005618234 -0.002200280 -0.003233608 12 1 -0.000794390 -0.000522703 0.004998911 13 1 -0.005319182 0.002214263 -0.003170791 14 1 -0.000665278 0.000369172 0.005335282 15 6 0.022998938 0.018779093 0.040508908 16 6 0.024237143 -0.019526253 0.041881152 17 1 0.002382375 -0.003697350 -0.006149295 18 1 0.001688634 0.003188981 -0.007831607 19 8 -0.003789739 -0.015579277 0.001044843 20 8 -0.004020758 0.015324285 0.001163745 21 6 0.019264203 0.000955244 -0.022981044 22 1 -0.007998494 -0.000119582 -0.002039270 23 1 0.000944743 -0.000232229 0.007834107 ------------------------------------------------------------------- Cartesian Forces: Max 0.041881152 RMS 0.014085085 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039610289 RMS 0.005408605 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 --- -0.02093 0.00069 0.00188 0.00334 0.00438 Eigenvalues --- 0.01231 0.01423 0.01763 0.01865 0.02539 Eigenvalues --- 0.02643 0.02685 0.03131 0.03572 0.03777 Eigenvalues --- 0.03946 0.04003 0.04296 0.04595 0.04754 Eigenvalues --- 0.05104 0.06411 0.06931 0.07217 0.07513 Eigenvalues --- 0.07709 0.07757 0.08441 0.08634 0.09625 Eigenvalues --- 0.09849 0.10160 0.10388 0.10842 0.11458 Eigenvalues --- 0.11706 0.12940 0.15452 0.17662 0.18652 Eigenvalues --- 0.23852 0.24768 0.25210 0.25955 0.27330 Eigenvalues --- 0.28873 0.29354 0.29534 0.30266 0.30665 Eigenvalues --- 0.31493 0.31647 0.32660 0.32748 0.33838 Eigenvalues --- 0.34788 0.35537 0.35639 0.36394 0.36481 Eigenvalues --- 0.36581 0.38342 0.49925 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D9 D69 1 -0.63600 -0.50178 0.15004 -0.13570 -0.13266 D12 D35 D67 D76 R17 1 0.13003 -0.12400 0.12399 0.11822 0.11395 RFO step: Lambda0=4.223716570D-02 Lambda=-1.93406463D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.03322698 RMS(Int)= 0.00238755 Iteration 2 RMS(Cart)= 0.00365073 RMS(Int)= 0.00057333 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00057332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55379 0.00005 0.00000 0.01727 0.01752 2.57131 R2 2.04653 0.00248 0.00000 0.00260 0.00260 2.04913 R3 2.77533 -0.00233 0.00000 -0.03533 -0.03537 2.73996 R4 2.04776 0.00234 0.00000 0.00334 0.00334 2.05110 R5 2.76455 -0.00206 0.00000 -0.04371 -0.04344 2.72111 R6 2.06046 -0.00100 0.00000 -0.00146 -0.00146 2.05900 R7 2.87370 0.00402 0.00000 -0.00077 -0.00080 2.87290 R8 3.62777 -0.03955 0.00000 0.06674 0.06692 3.69469 R9 2.05403 0.00069 0.00000 -0.00065 -0.00065 2.05338 R10 2.86528 0.00456 0.00000 -0.00482 -0.00463 2.86065 R11 3.77945 -0.03961 0.00000 0.22564 0.22519 4.00465 R12 2.92130 0.00198 0.00000 0.00485 0.00505 2.92635 R13 2.09462 -0.00683 0.00000 -0.00939 -0.00939 2.08523 R14 2.08840 -0.00485 0.00000 -0.00643 -0.00643 2.08196 R15 2.09540 -0.00654 0.00000 -0.00741 -0.00741 2.08799 R16 2.08907 -0.00515 0.00000 -0.00739 -0.00739 2.08168 R17 2.80626 0.00078 0.00000 -0.04145 -0.04166 2.76460 R18 2.05011 0.00329 0.00000 0.00206 0.00206 2.05217 R19 2.68466 -0.00659 0.00000 -0.01618 -0.01614 2.66853 R20 2.04259 0.00509 0.00000 0.00160 0.00160 2.04418 R21 2.66894 -0.00679 0.00000 -0.03070 -0.03062 2.63832 R22 2.73317 -0.01502 0.00000 -0.02680 -0.02698 2.70620 R23 2.73826 -0.01484 0.00000 -0.01915 -0.01932 2.71894 R24 2.07554 -0.00392 0.00000 -0.00243 -0.00243 2.07311 R25 2.07357 -0.00259 0.00000 -0.00039 -0.00039 2.07318 A1 2.16506 -0.00301 0.00000 -0.02126 -0.02166 2.14340 A2 2.04019 -0.00153 0.00000 0.00520 0.00436 2.04455 A3 2.07631 0.00443 0.00000 0.01257 0.01200 2.08832 A4 2.16264 -0.00307 0.00000 -0.02402 -0.02441 2.13823 A5 2.04109 -0.00123 0.00000 0.01182 0.01145 2.05253 A6 2.07790 0.00421 0.00000 0.00938 0.00890 2.08680 A7 2.03856 -0.00113 0.00000 0.01117 0.01054 2.04910 A8 1.98996 0.00220 0.00000 0.03830 0.03685 2.02681 A9 1.80892 -0.00081 0.00000 -0.01590 -0.01481 1.79411 A10 2.01197 -0.00266 0.00000 -0.00088 -0.00177 2.01021 A11 1.78838 0.00179 0.00000 -0.02697 -0.02752 1.76087 A12 1.77551 0.00127 0.00000 -0.02581 -0.02539 1.75012 A13 2.05555 -0.00107 0.00000 0.01817 0.01588 2.07143 A14 2.00378 0.00199 0.00000 0.04710 0.04448 2.04826 A15 1.78413 -0.00076 0.00000 -0.04498 -0.04367 1.74046 A16 2.02637 -0.00256 0.00000 0.00709 0.00478 2.03114 A17 1.77373 0.00183 0.00000 -0.01966 -0.01966 1.75406 A18 1.74792 0.00147 0.00000 -0.04785 -0.04694 1.70098 A19 1.95297 -0.00252 0.00000 0.00315 0.00239 1.95537 A20 1.89988 0.00108 0.00000 -0.00175 -0.00165 1.89823 A21 1.92719 -0.00038 0.00000 -0.00342 -0.00308 1.92412 A22 1.91153 0.00175 0.00000 -0.00160 -0.00143 1.91011 A23 1.92426 0.00073 0.00000 0.00512 0.00540 1.92966 A24 1.84467 -0.00050 0.00000 -0.00189 -0.00201 1.84266 A25 1.95302 -0.00272 0.00000 0.00460 0.00405 1.95707 A26 1.90129 0.00152 0.00000 -0.00195 -0.00167 1.89963 A27 1.92701 -0.00050 0.00000 -0.00106 -0.00105 1.92596 A28 1.91146 0.00147 0.00000 -0.00438 -0.00436 1.90710 A29 1.92421 0.00099 0.00000 0.00610 0.00641 1.93062 A30 1.84348 -0.00059 0.00000 -0.00397 -0.00405 1.83943 A31 1.89348 0.00233 0.00000 0.01466 0.01445 1.90794 A32 1.79878 -0.00166 0.00000 -0.05634 -0.05628 1.74250 A33 1.86593 0.00496 0.00000 0.00319 0.00333 1.86925 A34 2.13090 -0.00252 0.00000 0.00715 0.00670 2.13760 A35 1.86279 -0.00318 0.00000 0.00022 0.00026 1.86304 A36 1.89723 0.00138 0.00000 0.02977 0.02947 1.92670 A37 1.86675 0.00181 0.00000 -0.02184 -0.02229 1.84446 A38 1.77066 -0.00114 0.00000 -0.06521 -0.06425 1.70640 A39 1.86237 0.00514 0.00000 0.00166 0.00193 1.86430 A40 2.15506 -0.00261 0.00000 0.02796 0.02536 2.18041 A41 1.87418 -0.00288 0.00000 0.01048 0.01024 1.88442 A42 1.91364 0.00127 0.00000 0.03689 0.03551 1.94915 A43 1.88629 0.00133 0.00000 -0.00360 -0.00361 1.88268 A44 1.88593 0.00118 0.00000 -0.00400 -0.00391 1.88202 A45 1.85425 0.00317 0.00000 0.00555 0.00528 1.85953 A46 1.90965 0.00195 0.00000 0.01151 0.01144 1.92109 A47 1.87837 0.00072 0.00000 0.01247 0.01248 1.89085 A48 1.90528 0.00170 0.00000 0.00397 0.00387 1.90915 A49 1.87766 0.00063 0.00000 0.01022 0.01023 1.88788 A50 2.03059 -0.00731 0.00000 -0.04006 -0.04004 1.99055 D1 0.00524 -0.00011 0.00000 0.00482 0.00501 0.01025 D2 3.08625 -0.00178 0.00000 -0.04964 -0.04872 3.03753 D3 -3.07436 0.00174 0.00000 0.07071 0.06981 -3.00456 D4 0.00665 0.00006 0.00000 0.01625 0.01608 0.02273 D5 3.04951 -0.00030 0.00000 -0.01081 -0.01094 3.03857 D6 -0.81661 -0.00337 0.00000 0.05007 0.05037 -0.76624 D7 1.09809 -0.00142 0.00000 0.02691 0.02704 1.12513 D8 -0.03338 0.00171 0.00000 0.05283 0.05295 0.01957 D9 2.38369 -0.00136 0.00000 0.11370 0.11426 2.49795 D10 -1.98480 0.00059 0.00000 0.09054 0.09094 -1.89386 D11 -2.99732 -0.00011 0.00000 0.02943 0.03015 -2.96717 D12 0.80220 0.00320 0.00000 -0.07841 -0.07917 0.72303 D13 -1.07199 0.00116 0.00000 -0.01545 -0.01498 -1.08697 D14 0.08676 -0.00195 0.00000 -0.02350 -0.02315 0.06362 D15 -2.39691 0.00136 0.00000 -0.13134 -0.13247 -2.52937 D16 2.01210 -0.00068 0.00000 -0.06838 -0.06828 1.94381 D17 0.78327 0.00272 0.00000 -0.05119 -0.05130 0.73197 D18 -1.33187 0.00142 0.00000 -0.05002 -0.04993 -1.38179 D19 2.93370 0.00161 0.00000 -0.04483 -0.04487 2.88883 D20 -3.07148 0.00031 0.00000 0.01355 0.01343 -3.05805 D21 1.09657 -0.00099 0.00000 0.01472 0.01480 1.11137 D22 -0.92105 -0.00080 0.00000 0.01990 0.01986 -0.90119 D23 -1.15178 0.00210 0.00000 -0.03336 -0.03353 -1.18532 D24 3.01627 0.00079 0.00000 -0.03219 -0.03216 2.98411 D25 0.99865 0.00098 0.00000 -0.02701 -0.02711 0.97154 D26 -0.97703 -0.00106 0.00000 -0.00958 -0.00931 -0.98633 D27 3.02429 0.00167 0.00000 0.00919 0.00955 3.03384 D28 1.02600 -0.00110 0.00000 -0.00053 -0.00009 1.02591 D29 -3.10507 -0.00023 0.00000 -0.00398 -0.00400 -3.10907 D30 0.89624 0.00250 0.00000 0.01478 0.01486 0.91110 D31 -1.10205 -0.00027 0.00000 0.00506 0.00522 -1.09683 D32 1.09230 0.00154 0.00000 0.01637 0.01589 1.10819 D33 -1.18956 0.00427 0.00000 0.03514 0.03474 -1.15482 D34 3.09533 0.00150 0.00000 0.02542 0.02511 3.12044 D35 -0.75535 -0.00266 0.00000 0.07271 0.07347 -0.68188 D36 1.36068 -0.00153 0.00000 0.06885 0.06947 1.43015 D37 -2.90561 -0.00165 0.00000 0.06235 0.06306 -2.84256 D38 3.03283 0.00005 0.00000 -0.03722 -0.03718 2.99566 D39 -1.13432 0.00118 0.00000 -0.04108 -0.04118 -1.17550 D40 0.88257 0.00106 0.00000 -0.04758 -0.04759 0.83499 D41 1.14085 -0.00204 0.00000 0.01080 0.01054 1.15139 D42 -3.02631 -0.00091 0.00000 0.00694 0.00654 -3.01977 D43 -1.00941 -0.00102 0.00000 0.00044 0.00013 -1.00929 D44 0.97344 0.00094 0.00000 0.00763 0.00761 0.98105 D45 -3.03119 -0.00181 0.00000 -0.00861 -0.00761 -3.03880 D46 -1.02816 0.00096 0.00000 0.00510 0.00543 -1.02273 D47 3.10444 0.00019 0.00000 0.00286 0.00249 3.10693 D48 -0.90019 -0.00256 0.00000 -0.01339 -0.01272 -0.91292 D49 1.10284 0.00021 0.00000 0.00033 0.00031 1.10316 D50 -1.09222 -0.00146 0.00000 -0.01206 -0.01263 -1.10486 D51 1.18633 -0.00421 0.00000 -0.02831 -0.02785 1.15848 D52 -3.09382 -0.00144 0.00000 -0.01459 -0.01481 -3.10864 D53 -0.01921 0.00015 0.00000 -0.00993 -0.00968 -0.02889 D54 -2.12936 -0.00099 0.00000 -0.00749 -0.00725 -2.13660 D55 2.13263 -0.00170 0.00000 -0.00363 -0.00346 2.12918 D56 2.08917 0.00105 0.00000 -0.01116 -0.01116 2.07801 D57 -0.02098 -0.00009 0.00000 -0.00873 -0.00873 -0.02971 D58 -2.04217 -0.00080 0.00000 -0.00487 -0.00494 -2.04711 D59 -2.17130 0.00188 0.00000 -0.01145 -0.01133 -2.18263 D60 2.00174 0.00074 0.00000 -0.00901 -0.00890 1.99284 D61 -0.01946 0.00004 0.00000 -0.00515 -0.00511 -0.02457 D62 0.00001 0.00000 0.00000 -0.00086 -0.00075 -0.00074 D63 -2.03807 0.00171 0.00000 0.08952 0.09043 -1.94764 D64 1.99365 0.00541 0.00000 -0.00447 -0.00450 1.98915 D65 2.08402 -0.00206 0.00000 -0.06069 -0.06092 2.02310 D66 0.04594 -0.00034 0.00000 0.02969 0.03026 0.07621 D67 -2.20553 0.00335 0.00000 -0.06430 -0.06466 -2.27019 D68 -2.00507 -0.00528 0.00000 -0.01181 -0.01190 -2.01697 D69 2.24004 -0.00357 0.00000 0.07857 0.07928 2.31932 D70 -0.01143 0.00013 0.00000 -0.01541 -0.01564 -0.02707 D71 -1.81479 -0.00326 0.00000 -0.02038 -0.02028 -1.83507 D72 0.20880 0.00027 0.00000 -0.00186 -0.00185 0.20694 D73 2.53755 -0.00434 0.00000 0.02935 0.02974 2.56730 D74 1.80664 0.00276 0.00000 0.00788 0.00757 1.81421 D75 -0.18993 -0.00042 0.00000 0.02724 0.02747 -0.16247 D76 -2.57240 0.00448 0.00000 -0.05002 -0.05019 -2.62258 D77 -0.32475 -0.00158 0.00000 0.01820 0.01836 -0.30639 D78 1.72991 0.00318 0.00000 0.03186 0.03194 1.76185 D79 -2.33190 -0.00418 0.00000 -0.00211 -0.00212 -2.33402 D80 0.31729 0.00159 0.00000 -0.02810 -0.02827 0.28903 D81 -1.74027 -0.00331 0.00000 -0.04673 -0.04676 -1.78702 D82 2.32493 0.00425 0.00000 -0.00628 -0.00628 2.31865 Item Value Threshold Converged? Maximum Force 0.039610 0.000450 NO RMS Force 0.005409 0.000300 NO Maximum Displacement 0.134260 0.001800 NO RMS Displacement 0.033623 0.001200 NO Predicted change in Energy= 1.055980D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652929 0.651416 1.489392 2 6 0 0.694706 -0.708607 1.483180 3 1 0 0.401145 -1.305192 2.341079 4 1 0 0.333543 1.225477 2.352103 5 6 0 0.901917 1.326628 0.230671 6 1 0 0.772887 2.408291 0.207696 7 6 0 1.009809 -1.360722 0.238627 8 1 0 0.888179 -2.438246 0.168994 9 6 0 2.062581 0.796073 -0.595522 10 6 0 2.107572 -0.751786 -0.607346 11 1 0 3.005056 1.187698 -0.176020 12 1 0 2.010172 1.189510 -1.623269 13 1 0 3.085557 -1.091099 -0.221009 14 1 0 2.052410 -1.133553 -1.639181 15 6 0 -0.604665 0.751345 -0.874709 16 6 0 -0.632537 -0.710229 -0.932025 17 1 0 -0.435360 1.366235 -1.753663 18 1 0 -0.425144 -1.299493 -1.815150 19 8 0 -1.784222 1.155061 -0.211573 20 8 0 -1.789177 -1.144789 -0.281988 21 6 0 -2.379110 -0.008396 0.374315 22 1 0 -2.151159 -0.048330 1.446672 23 1 0 -3.451989 0.000001 0.145300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360679 0.000000 3 H 2.148739 1.085395 0.000000 4 H 1.084353 2.150847 2.531595 0.000000 5 C 1.449926 2.398728 3.410435 2.198580 0.000000 6 H 2.178014 3.368683 4.298776 2.488083 1.089575 7 C 2.395929 1.439950 2.189489 3.407717 2.689526 8 H 3.368206 2.180865 2.497793 4.300750 3.765404 9 C 2.520895 2.907945 3.974834 3.444191 1.520271 10 C 2.912263 2.523560 3.451284 3.976819 2.544736 11 H 2.931501 3.418572 4.396662 3.678290 2.146600 12 H 3.438068 3.870830 4.952632 4.314622 2.164284 13 H 3.446667 2.960867 3.717015 4.422783 3.289027 14 H 3.864277 3.431192 4.312610 4.944681 3.297343 15 C 2.679647 3.062591 3.947441 3.393722 1.955148 16 C 3.061008 2.755865 3.483632 3.932654 2.802713 17 H 3.494674 4.007389 4.960158 4.179514 2.393211 18 H 3.986011 3.533014 4.237573 4.931234 3.583710 19 O 3.014407 3.534195 4.164698 3.326007 2.727702 20 O 3.511129 3.078270 3.421070 4.130682 3.689540 21 C 3.297274 3.341889 3.644127 3.576671 3.545146 22 H 2.890394 2.921685 2.982268 2.935324 3.562364 23 H 4.368212 4.414422 4.622945 4.549947 4.552331 6 7 8 9 10 6 H 0.000000 7 C 3.776579 0.000000 8 H 4.848063 1.086601 0.000000 9 C 2.215337 2.540845 3.524844 0.000000 10 C 3.525871 1.513789 2.221209 1.548558 0.000000 11 H 2.572871 3.263033 4.212799 1.103454 2.180164 12 H 2.523635 3.312260 4.199010 1.101727 2.193220 13 H 4.216392 2.143056 2.606794 2.179027 1.104918 14 H 4.194377 2.159811 2.515383 2.193806 1.101577 15 C 2.411373 2.882164 3.673063 2.682191 3.112414 16 C 3.605461 2.119167 2.551640 3.105776 2.759591 17 H 2.528373 3.673421 4.463456 2.811776 3.502365 18 H 4.390312 2.506160 2.637879 3.473854 2.858920 19 O 2.878399 3.786615 4.494265 3.882549 4.351869 20 O 4.407759 2.855170 3.007433 4.324498 3.930008 21 C 3.975327 3.651297 4.076949 4.616966 4.652591 22 H 4.014983 3.629526 4.072068 4.758064 4.780233 23 H 4.863469 4.665610 4.978219 5.620767 5.660422 11 12 13 14 15 11 H 0.000000 12 H 1.756225 0.000000 13 H 2.280662 2.885128 0.000000 14 H 2.904579 2.323502 1.755109 0.000000 15 C 3.702520 2.754942 4.176082 3.346237 0.000000 16 C 4.172021 3.327272 3.804580 2.808596 1.462963 17 H 3.789102 2.455374 4.558988 3.528604 1.085962 18 H 4.543031 3.487509 3.861312 2.489332 2.263314 19 O 4.789522 4.048642 5.362842 4.689943 1.412123 20 O 5.332579 4.656505 4.875411 4.074296 2.312944 21 C 5.542811 4.969016 5.602611 4.995849 2.299114 22 H 5.545038 5.317279 5.593900 5.326367 2.901712 23 H 6.573226 5.863273 6.638086 5.896415 3.116438 16 17 18 19 20 16 C 0.000000 17 H 2.241801 0.000000 18 H 1.081736 2.666456 0.000000 19 O 2.307539 2.059627 3.231623 0.000000 20 O 1.396140 3.209967 2.057937 2.300933 0.000000 21 C 2.291203 3.193127 3.206036 1.432057 1.438799 22 H 2.898710 3.897063 3.896667 2.081483 2.078825 23 H 3.100703 3.817421 3.833254 2.059846 2.063506 21 22 23 21 C 0.000000 22 H 1.097045 0.000000 23 H 1.097081 1.840670 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 0.643765 0.632512 1.495248 2 6 0 0.699664 -0.726709 1.466230 3 1 0 0.413611 -1.340574 2.314419 4 1 0 0.319728 1.188715 2.367865 5 6 0 0.883827 1.331223 0.247667 6 1 0 0.743528 2.411717 0.242961 7 6 0 1.019655 -1.354614 0.210524 8 1 0 0.909125 -2.432033 0.123037 9 6 0 2.048698 0.826669 -0.588829 10 6 0 2.109755 -0.720223 -0.626605 11 1 0 2.987682 1.221024 -0.164090 12 1 0 1.990657 1.236662 -1.609780 13 1 0 3.091794 -1.055740 -0.247300 14 1 0 2.057011 -1.085245 -1.664607 15 6 0 -0.618356 0.758834 -0.865176 16 6 0 -0.631124 -0.701790 -0.946896 17 1 0 -0.456774 1.390058 -1.733945 18 1 0 -0.418946 -1.274018 -1.840030 19 8 0 -1.801046 1.139101 -0.193810 20 8 0 -1.782205 -1.159177 -0.302680 21 6 0 -2.382928 -0.040119 0.373325 22 1 0 -2.152960 -0.095594 1.444559 23 1 0 -3.456179 -0.039071 0.145910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9503534 1.0672905 0.9903918 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 657.2144843320 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009044 -0.001232 -0.004316 Ang= -1.16 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=329173426. 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) = -500.525828893 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0098 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 0.005901932 0.005793056 0.000748339 2 6 0.005008223 -0.005039231 0.000578378 3 1 -0.001606943 0.000944640 0.001712134 4 1 -0.001621898 -0.001050444 0.001814282 5 6 -0.034246969 -0.015066374 -0.025477375 6 1 0.002575571 -0.000107206 0.002323868 7 6 -0.034943462 0.015664782 -0.024731469 8 1 0.002596029 -0.001004221 0.002375522 9 6 0.009627142 0.006564694 -0.000379602 10 6 0.009960152 -0.005846103 -0.001265781 11 1 -0.003240866 -0.001413947 -0.001566830 12 1 -0.000631695 -0.000179458 0.002845729 13 1 -0.003125952 0.001347925 -0.001678469 14 1 -0.000571074 0.000057820 0.003024199 15 6 0.021945397 0.015143053 0.030051285 16 6 0.022526019 -0.015627542 0.029844337 17 1 0.000164804 -0.003638733 -0.004798298 18 1 0.000344960 0.003237193 -0.005585091 19 8 -0.003170093 -0.008391811 0.000128815 20 8 -0.003681240 0.008319989 0.000550455 21 6 0.010900424 0.000533443 -0.014519984 22 1 -0.005000549 -0.000041617 -0.001007341 23 1 0.000290085 -0.000199907 0.005012896 ------------------------------------------------------------------- Cartesian Forces: Max 0.034943462 RMS 0.011087990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030537392 RMS 0.003970964 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 --- -0.02607 0.00069 0.00190 0.00343 0.00441 Eigenvalues --- 0.01280 0.01423 0.01764 0.01863 0.02539 Eigenvalues --- 0.02658 0.02685 0.03142 0.03570 0.03776 Eigenvalues --- 0.03951 0.04003 0.04301 0.04592 0.04744 Eigenvalues --- 0.05098 0.06403 0.06935 0.07217 0.07510 Eigenvalues --- 0.07717 0.07758 0.08432 0.08626 0.09625 Eigenvalues --- 0.09846 0.10158 0.10380 0.10841 0.11445 Eigenvalues --- 0.11669 0.12933 0.15439 0.17639 0.18639 Eigenvalues --- 0.23850 0.24765 0.25203 0.25951 0.27324 Eigenvalues --- 0.28858 0.29345 0.29529 0.30265 0.30665 Eigenvalues --- 0.31493 0.31646 0.32660 0.32744 0.33836 Eigenvalues --- 0.34788 0.35537 0.35637 0.36394 0.36480 Eigenvalues --- 0.36581 0.38327 0.49862 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D69 D12 1 0.63659 0.49934 -0.15055 0.13899 -0.13434 D9 D67 D35 D76 R17 1 0.13422 -0.12748 0.12740 -0.12199 -0.11803 RFO step: Lambda0=3.071445297D-02 Lambda=-1.07684948D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.03060271 RMS(Int)= 0.00392174 Iteration 2 RMS(Cart)= 0.00629307 RMS(Int)= 0.00051927 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00051922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57131 0.00062 0.00000 0.01935 0.01956 2.59087 R2 2.04913 0.00136 0.00000 0.00124 0.00124 2.05037 R3 2.73996 -0.00049 0.00000 -0.02952 -0.02953 2.71044 R4 2.05110 0.00127 0.00000 0.00228 0.00228 2.05338 R5 2.72111 -0.00029 0.00000 -0.04056 -0.04033 2.68078 R6 2.05900 -0.00046 0.00000 -0.00047 -0.00047 2.05852 R7 2.87290 0.00273 0.00000 -0.00006 -0.00011 2.87279 R8 3.69469 -0.03054 0.00000 0.04228 0.04258 3.73728 R9 2.05338 0.00055 0.00000 -0.00069 -0.00069 2.05268 R10 2.86065 0.00305 0.00000 -0.00545 -0.00526 2.85539 R11 4.00465 -0.03048 0.00000 0.24972 0.24919 4.25384 R12 2.92635 0.00120 0.00000 0.00478 0.00497 2.93132 R13 2.08523 -0.00387 0.00000 -0.00617 -0.00617 2.07906 R14 2.08196 -0.00269 0.00000 -0.00361 -0.00361 2.07836 R15 2.08799 -0.00377 0.00000 -0.00403 -0.00403 2.08396 R16 2.08168 -0.00282 0.00000 -0.00441 -0.00441 2.07727 R17 2.76460 0.00176 0.00000 -0.04184 -0.04194 2.72266 R18 2.05217 0.00185 0.00000 0.00079 0.00079 2.05296 R19 2.66853 -0.00293 0.00000 -0.00694 -0.00690 2.66163 R20 2.04418 0.00286 0.00000 -0.00137 -0.00137 2.04281 R21 2.63832 -0.00265 0.00000 -0.02399 -0.02388 2.61444 R22 2.70620 -0.00818 0.00000 -0.01681 -0.01702 2.68917 R23 2.71894 -0.00822 0.00000 -0.00827 -0.00845 2.71048 R24 2.07311 -0.00202 0.00000 -0.00073 -0.00073 2.07238 R25 2.07318 -0.00133 0.00000 0.00039 0.00039 2.07357 A1 2.14340 -0.00154 0.00000 -0.01660 -0.01721 2.12620 A2 2.04455 -0.00127 0.00000 0.00270 0.00202 2.04657 A3 2.08832 0.00262 0.00000 0.00618 0.00539 2.09370 A4 2.13823 -0.00158 0.00000 -0.01974 -0.02016 2.11807 A5 2.05253 -0.00103 0.00000 0.01216 0.01202 2.06455 A6 2.08680 0.00247 0.00000 0.00265 0.00216 2.08896 A7 2.04910 -0.00094 0.00000 0.00476 0.00466 2.05376 A8 2.02681 0.00089 0.00000 0.02541 0.02448 2.05129 A9 1.79411 0.00014 0.00000 -0.00399 -0.00318 1.79093 A10 2.01021 -0.00179 0.00000 -0.00342 -0.00363 2.00657 A11 1.76087 0.00160 0.00000 -0.02047 -0.02099 1.73988 A12 1.75012 0.00113 0.00000 -0.01748 -0.01729 1.73283 A13 2.07143 -0.00076 0.00000 0.01313 0.01125 2.08268 A14 2.04826 0.00088 0.00000 0.03675 0.03430 2.08256 A15 1.74046 0.00007 0.00000 -0.04323 -0.04224 1.69822 A16 2.03114 -0.00162 0.00000 0.00558 0.00374 2.03489 A17 1.75406 0.00152 0.00000 -0.01252 -0.01248 1.74158 A18 1.70098 0.00123 0.00000 -0.04766 -0.04693 1.65405 A19 1.95537 -0.00153 0.00000 0.00266 0.00211 1.95748 A20 1.89823 0.00074 0.00000 -0.00248 -0.00245 1.89578 A21 1.92412 -0.00042 0.00000 -0.00249 -0.00220 1.92192 A22 1.91011 0.00130 0.00000 -0.00081 -0.00066 1.90945 A23 1.92966 0.00023 0.00000 0.00330 0.00348 1.93314 A24 1.84266 -0.00020 0.00000 -0.00047 -0.00056 1.84210 A25 1.95707 -0.00174 0.00000 0.00503 0.00471 1.96178 A26 1.89963 0.00104 0.00000 -0.00265 -0.00242 1.89720 A27 1.92596 -0.00046 0.00000 -0.00010 -0.00018 1.92578 A28 1.90710 0.00114 0.00000 -0.00443 -0.00445 1.90265 A29 1.93062 0.00045 0.00000 0.00492 0.00512 1.93574 A30 1.83943 -0.00030 0.00000 -0.00351 -0.00356 1.83587 A31 1.90794 0.00164 0.00000 0.01967 0.01957 1.92751 A32 1.74250 -0.00040 0.00000 -0.04426 -0.04427 1.69822 A33 1.86925 0.00361 0.00000 -0.00052 -0.00050 1.86876 A34 2.13760 -0.00237 0.00000 -0.00135 -0.00149 2.13612 A35 1.86304 -0.00211 0.00000 0.00120 0.00130 1.86435 A36 1.92670 0.00079 0.00000 0.02336 0.02314 1.94984 A37 1.84446 0.00144 0.00000 -0.02668 -0.02707 1.81739 A38 1.70640 -0.00045 0.00000 -0.06199 -0.06100 1.64540 A39 1.86430 0.00365 0.00000 -0.00294 -0.00263 1.86166 A40 2.18041 -0.00223 0.00000 0.02556 0.02267 2.20308 A41 1.88442 -0.00187 0.00000 0.01384 0.01340 1.89782 A42 1.94915 0.00096 0.00000 0.03281 0.03114 1.98029 A43 1.88268 0.00102 0.00000 -0.00429 -0.00440 1.87827 A44 1.88202 0.00076 0.00000 -0.00506 -0.00502 1.87700 A45 1.85953 0.00195 0.00000 0.00477 0.00443 1.86395 A46 1.92109 0.00125 0.00000 0.00862 0.00864 1.92973 A47 1.89085 0.00047 0.00000 0.01056 0.01060 1.90145 A48 1.90915 0.00109 0.00000 -0.00040 -0.00043 1.90872 A49 1.88788 0.00038 0.00000 0.00814 0.00819 1.89607 A50 1.99055 -0.00471 0.00000 -0.02946 -0.02946 1.96109 D1 0.01025 -0.00009 0.00000 0.00381 0.00404 0.01429 D2 3.03753 -0.00133 0.00000 -0.04593 -0.04528 2.99226 D3 -3.00456 0.00142 0.00000 0.07358 0.07294 -2.93161 D4 0.02273 0.00018 0.00000 0.02384 0.02363 0.04635 D5 3.03857 0.00007 0.00000 -0.00156 -0.00142 3.03714 D6 -0.76624 -0.00331 0.00000 0.03643 0.03655 -0.72969 D7 1.12513 -0.00153 0.00000 0.02359 0.02387 1.14900 D8 0.01957 0.00184 0.00000 0.06764 0.06785 0.08742 D9 2.49795 -0.00154 0.00000 0.10563 0.10582 2.60378 D10 -1.89386 0.00024 0.00000 0.09279 0.09314 -1.80072 D11 -2.96717 -0.00033 0.00000 0.02730 0.02779 -2.93937 D12 0.72303 0.00300 0.00000 -0.07947 -0.08004 0.64299 D13 -1.08697 0.00126 0.00000 -0.01019 -0.00976 -1.09673 D14 0.06362 -0.00180 0.00000 -0.02247 -0.02221 0.04140 D15 -2.52937 0.00153 0.00000 -0.12924 -0.13005 -2.65942 D16 1.94381 -0.00021 0.00000 -0.05996 -0.05976 1.88405 D17 0.73197 0.00296 0.00000 -0.03848 -0.03838 0.69359 D18 -1.38179 0.00180 0.00000 -0.03749 -0.03724 -1.41903 D19 2.88883 0.00186 0.00000 -0.03414 -0.03398 2.85485 D20 -3.05805 -0.00005 0.00000 0.00146 0.00137 -3.05668 D21 1.11137 -0.00121 0.00000 0.00245 0.00251 1.11388 D22 -0.90119 -0.00116 0.00000 0.00579 0.00577 -0.89543 D23 -1.18532 0.00180 0.00000 -0.03293 -0.03319 -1.21851 D24 2.98411 0.00065 0.00000 -0.03194 -0.03205 2.95205 D25 0.97154 0.00070 0.00000 -0.02860 -0.02879 0.94275 D26 -0.98633 -0.00064 0.00000 -0.00712 -0.00701 -0.99334 D27 3.03384 0.00155 0.00000 0.01084 0.01124 3.04508 D28 1.02591 -0.00036 0.00000 0.00397 0.00432 1.03023 D29 -3.10907 -0.00028 0.00000 -0.00296 -0.00306 -3.11213 D30 0.91110 0.00191 0.00000 0.01500 0.01519 0.92629 D31 -1.09683 0.00000 0.00000 0.00813 0.00827 -1.08855 D32 1.10819 0.00078 0.00000 0.01257 0.01203 1.12022 D33 -1.15482 0.00297 0.00000 0.03052 0.03028 -1.12454 D34 3.12044 0.00106 0.00000 0.02365 0.02336 -3.13939 D35 -0.68188 -0.00278 0.00000 0.07275 0.07338 -0.60851 D36 1.43015 -0.00176 0.00000 0.06862 0.06917 1.49931 D37 -2.84256 -0.00178 0.00000 0.06283 0.06343 -2.77913 D38 2.99566 0.00022 0.00000 -0.03363 -0.03359 2.96207 D39 -1.17550 0.00124 0.00000 -0.03776 -0.03780 -1.21330 D40 0.83499 0.00123 0.00000 -0.04355 -0.04354 0.79145 D41 1.15139 -0.00176 0.00000 0.00553 0.00525 1.15664 D42 -3.01977 -0.00074 0.00000 0.00140 0.00104 -3.01873 D43 -1.00929 -0.00076 0.00000 -0.00439 -0.00470 -1.01399 D44 0.98105 0.00050 0.00000 0.00429 0.00440 0.98545 D45 -3.03880 -0.00161 0.00000 -0.00774 -0.00666 -3.04546 D46 -1.02273 0.00033 0.00000 0.00221 0.00270 -1.02003 D47 3.10693 0.00020 0.00000 0.00029 -0.00008 3.10685 D48 -0.91292 -0.00192 0.00000 -0.01174 -0.01114 -0.92406 D49 1.10316 0.00002 0.00000 -0.00178 -0.00178 1.10138 D50 -1.10486 -0.00077 0.00000 -0.01048 -0.01118 -1.11603 D51 1.15848 -0.00288 0.00000 -0.02252 -0.02224 1.13624 D52 -3.10864 -0.00094 0.00000 -0.01256 -0.01287 -3.12151 D53 -0.02889 0.00004 0.00000 -0.01528 -0.01500 -0.04389 D54 -2.13660 -0.00091 0.00000 -0.01219 -0.01197 -2.14857 D55 2.12918 -0.00147 0.00000 -0.00814 -0.00796 2.12122 D56 2.07801 0.00087 0.00000 -0.01722 -0.01717 2.06084 D57 -0.02971 -0.00009 0.00000 -0.01413 -0.01413 -0.04384 D58 -2.04711 -0.00065 0.00000 -0.01009 -0.01012 -2.05724 D59 -2.18263 0.00152 0.00000 -0.01637 -0.01623 -2.19887 D60 1.99284 0.00057 0.00000 -0.01328 -0.01320 1.97964 D61 -0.02457 0.00000 0.00000 -0.00924 -0.00919 -0.03376 D62 -0.00074 0.00001 0.00000 -0.00028 -0.00019 -0.00093 D63 -1.94764 0.00066 0.00000 0.09161 0.09243 -1.85521 D64 1.98915 0.00403 0.00000 -0.01021 -0.01032 1.97883 D65 2.02310 -0.00075 0.00000 -0.04487 -0.04498 1.97813 D66 0.07621 -0.00010 0.00000 0.04702 0.04765 0.12385 D67 -2.27019 0.00326 0.00000 -0.05479 -0.05511 -2.32530 D68 -2.01697 -0.00391 0.00000 -0.01017 -0.01030 -2.02726 D69 2.31932 -0.00327 0.00000 0.08172 0.08233 2.40165 D70 -0.02707 0.00010 0.00000 -0.02009 -0.02043 -0.04750 D71 -1.83507 -0.00239 0.00000 -0.02628 -0.02628 -1.86135 D72 0.20694 0.00023 0.00000 -0.00317 -0.00316 0.20378 D73 2.56730 -0.00405 0.00000 0.01476 0.01510 2.58240 D74 1.81421 0.00222 0.00000 0.01017 0.00990 1.82411 D75 -0.16247 -0.00032 0.00000 0.03582 0.03612 -0.12634 D76 -2.62258 0.00393 0.00000 -0.04905 -0.04926 -2.67184 D77 -0.30639 -0.00108 0.00000 0.02514 0.02530 -0.28108 D78 1.76185 0.00202 0.00000 0.03204 0.03209 1.79394 D79 -2.33402 -0.00275 0.00000 0.00800 0.00804 -2.32598 D80 0.28903 0.00102 0.00000 -0.03776 -0.03787 0.25116 D81 -1.78702 -0.00215 0.00000 -0.05048 -0.05045 -1.83747 D82 2.31865 0.00275 0.00000 -0.01903 -0.01904 2.29961 Item Value Threshold Converged? Maximum Force 0.030537 0.000450 NO RMS Force 0.003971 0.000300 NO Maximum Displacement 0.140235 0.001800 NO RMS Displacement 0.032493 0.001200 NO Predicted change in Energy= 9.191081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670393 0.647418 1.495534 2 6 0 0.727634 -0.722416 1.494383 3 1 0 0.364922 -1.304201 2.337395 4 1 0 0.274681 1.202779 2.339469 5 6 0 0.920761 1.316441 0.251771 6 1 0 0.779633 2.396138 0.220745 7 6 0 1.084019 -1.379427 0.288658 8 1 0 0.952890 -2.454837 0.209903 9 6 0 2.057273 0.792762 -0.611449 10 6 0 2.123909 -0.756991 -0.613753 11 1 0 3.005287 1.198793 -0.228267 12 1 0 1.963441 1.180459 -1.636382 13 1 0 3.123519 -1.074136 -0.272679 14 1 0 2.029309 -1.152219 -1.635117 15 6 0 -0.612614 0.748283 -0.860517 16 6 0 -0.669538 -0.689028 -0.942415 17 1 0 -0.396150 1.372219 -1.723112 18 1 0 -0.407059 -1.290897 -1.801158 19 8 0 -1.782405 1.165276 -0.196059 20 8 0 -1.808736 -1.126534 -0.290575 21 6 0 -2.398277 0.008503 0.358598 22 1 0 -2.207656 -0.049816 1.436987 23 1 0 -3.470136 0.028724 0.124615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371029 0.000000 3 H 2.147291 1.086602 0.000000 4 H 1.085007 2.150747 2.508605 0.000000 5 C 1.434302 2.395479 3.395078 2.188337 0.000000 6 H 2.166805 3.369011 4.283072 2.483561 1.089324 7 C 2.394940 1.418607 2.172575 3.395385 2.701059 8 H 3.369961 2.168390 2.489155 4.286394 3.771647 9 C 2.526646 2.915173 3.994620 3.471839 1.520213 10 C 2.921330 2.528838 3.478901 3.997733 2.548690 11 H 2.954189 3.441841 4.451868 3.748265 2.142317 12 H 3.430015 3.866503 4.951738 4.319699 2.161202 13 H 3.479676 2.997746 3.804638 4.485926 3.292726 14 H 3.858280 3.416557 4.309772 4.941869 3.299016 15 C 2.684633 3.082981 3.923635 3.351681 1.977683 16 C 3.086275 2.809126 3.493665 3.904004 2.824365 17 H 3.467352 4.000332 4.922415 4.121078 2.374348 18 H 3.973178 3.531471 4.209959 4.881391 3.574330 19 O 3.024216 3.566689 4.138565 3.265258 2.744178 20 O 3.533153 3.127708 3.415052 4.084538 3.703029 21 C 3.334302 3.405226 3.643363 3.534805 3.569051 22 H 2.961879 3.011911 3.000396 2.923263 3.613640 23 H 4.405244 4.479034 4.623933 4.506399 4.577593 6 7 8 9 10 6 H 0.000000 7 C 3.788424 0.000000 8 H 4.854080 1.086234 0.000000 9 C 2.212628 2.544764 3.527206 0.000000 10 C 3.527845 1.511008 2.220895 1.551187 0.000000 11 H 2.566862 3.256640 4.213471 1.100191 2.179568 12 H 2.515591 3.321473 4.200638 1.099818 2.196641 13 H 4.216642 2.137256 2.617413 2.176455 1.102784 14 H 4.194848 2.155483 2.501917 2.198097 1.099244 15 C 2.413070 2.954034 3.722443 2.681848 3.132939 16 C 3.601568 2.251034 2.660487 3.121016 2.813536 17 H 2.491878 3.716137 4.494754 2.755149 3.480648 18 H 4.369274 2.568751 2.692319 3.439473 2.846188 19 O 2.872766 3.863528 4.555421 3.880005 4.373657 20 O 4.401173 2.960996 3.105068 4.328127 3.963169 21 C 3.977300 3.749349 4.161787 4.626875 4.688455 22 H 4.047942 3.731172 4.156791 4.805793 4.844388 23 H 4.865637 4.769709 5.073313 5.628303 5.697006 11 12 13 14 15 11 H 0.000000 12 H 1.751732 0.000000 13 H 2.276435 2.879004 0.000000 14 H 2.908439 2.333608 1.749180 0.000000 15 C 3.700258 2.724850 4.198268 3.345396 0.000000 16 C 4.192638 3.302901 3.870935 2.824564 1.440768 17 H 3.719464 2.368959 4.525094 3.501912 1.086381 18 H 4.507399 3.428414 3.853338 2.445954 2.255064 19 O 4.787917 4.013244 5.393415 4.687306 1.408473 20 O 5.346573 4.621984 4.932566 4.066823 2.295753 21 C 5.564144 4.937409 5.662229 4.992564 2.285193 22 H 5.613098 5.325150 5.691539 5.348363 2.908547 23 H 6.589741 5.826780 6.697046 5.893656 3.107037 16 17 18 19 20 16 C 0.000000 17 H 2.221029 0.000000 18 H 1.081009 2.664281 0.000000 19 O 2.287786 2.072780 3.240479 0.000000 20 O 1.383502 3.208010 2.067263 2.293909 0.000000 21 C 2.273262 3.194017 3.212154 1.423048 1.434326 22 H 2.904471 3.910238 3.907431 2.079453 2.074349 23 H 3.081731 3.829942 3.851291 2.059858 2.065732 21 22 23 21 C 0.000000 22 H 1.096658 0.000000 23 H 1.097287 1.822730 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 0.655136 0.601411 1.508956 2 6 0 0.745373 -0.765482 1.452540 3 1 0 0.401958 -1.389170 2.273383 4 1 0 0.251324 1.112783 2.376524 5 6 0 0.881687 1.325535 0.291770 6 1 0 0.714385 2.401855 0.304824 7 6 0 1.110107 -1.364880 0.219602 8 1 0 1.004461 -2.439152 0.098430 9 6 0 2.025188 0.864607 -0.597611 10 6 0 2.129148 -0.681734 -0.662447 11 1 0 2.965465 1.277935 -0.203330 12 1 0 1.915766 1.290586 -1.605663 13 1 0 3.138181 -0.987849 -0.339526 14 1 0 2.037854 -1.037983 -1.698348 15 6 0 -0.644326 0.765173 -0.834511 16 6 0 -0.667085 -0.668672 -0.973727 17 1 0 -0.448249 1.428190 -1.672476 18 1 0 -0.395434 -1.229150 -1.857272 19 8 0 -1.819740 1.126672 -0.147840 20 8 0 -1.791395 -1.159486 -0.334112 21 6 0 -2.404141 -0.066001 0.363114 22 1 0 -2.205574 -0.162746 1.437298 23 1 0 -3.477588 -0.062525 0.135653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9464637 1.0496395 0.9773533 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.5490563263 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= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.012523 -0.002873 -0.005808 Ang= -1.62 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=329173426. 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) = -500.516932319 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0096 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 0.005022996 0.005550713 0.001459842 2 6 0.003207554 -0.004391738 0.001632886 3 1 -0.000457406 0.000389842 0.000879409 4 1 -0.000664329 -0.000443687 0.000926688 5 6 -0.026288905 -0.010408834 -0.019014999 6 1 0.002333791 0.000191007 0.002200913 7 6 -0.026506179 0.009975977 -0.018760095 8 1 0.002375656 -0.001019538 0.002191429 9 6 0.006733877 0.004314971 0.000718540 10 6 0.007413077 -0.003484222 -0.000238827 11 1 -0.001714850 -0.000880380 -0.000578907 12 1 -0.000422920 -0.000040551 0.001520042 13 1 -0.001796385 0.000757101 -0.000876873 14 1 -0.000466727 -0.000051672 0.001575168 15 6 0.017487115 0.010451450 0.019947964 16 6 0.018123857 -0.010341601 0.018729301 17 1 -0.001093719 -0.002801703 -0.003409651 18 1 -0.000090235 0.002387878 -0.003656188 19 8 -0.002197134 -0.003826928 -0.000100859 20 8 -0.003591847 0.003655865 0.000907010 21 6 0.005404963 0.000148759 -0.008446053 22 1 -0.002801829 0.000022062 -0.000416947 23 1 -0.000010420 -0.000154771 0.002810211 ------------------------------------------------------------------- Cartesian Forces: Max 0.026506179 RMS 0.007964926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020969686 RMS 0.002682837 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 --- -0.03245 0.00069 0.00202 0.00381 0.00460 Eigenvalues --- 0.01363 0.01429 0.01765 0.01856 0.02537 Eigenvalues --- 0.02667 0.02691 0.03160 0.03559 0.03772 Eigenvalues --- 0.03951 0.04001 0.04305 0.04580 0.04718 Eigenvalues --- 0.05081 0.06385 0.06934 0.07216 0.07500 Eigenvalues --- 0.07717 0.07759 0.08405 0.08603 0.09622 Eigenvalues --- 0.09838 0.10152 0.10361 0.10837 0.11388 Eigenvalues --- 0.11566 0.12912 0.15402 0.17601 0.18606 Eigenvalues --- 0.23841 0.24758 0.25185 0.25939 0.27307 Eigenvalues --- 0.28812 0.29322 0.29513 0.30265 0.30664 Eigenvalues --- 0.31492 0.31643 0.32660 0.32734 0.33834 Eigenvalues --- 0.34788 0.35535 0.35634 0.36394 0.36479 Eigenvalues --- 0.36581 0.38298 0.49749 Eigenvectors required to have negative eigenvalues: R11 R8 D15 D69 D12 1 -0.63012 -0.50461 0.14858 -0.14843 0.13802 D67 D9 D35 D76 R17 1 0.13309 -0.13202 -0.12948 0.12688 0.12148 RFO step: Lambda0=1.767811109D-02 Lambda=-4.81003011D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.02809869 RMS(Int)= 0.00452891 Iteration 2 RMS(Cart)= 0.00733029 RMS(Int)= 0.00048151 Iteration 3 RMS(Cart)= 0.00001372 RMS(Int)= 0.00048142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59087 0.00199 0.00000 0.02467 0.02483 2.61570 R2 2.05037 0.00074 0.00000 0.00067 0.00067 2.05103 R3 2.71044 -0.00014 0.00000 -0.02841 -0.02834 2.68210 R4 2.05338 0.00063 0.00000 0.00158 0.00158 2.05496 R5 2.68078 0.00049 0.00000 -0.03753 -0.03741 2.64337 R6 2.05852 -0.00018 0.00000 0.00010 0.00010 2.05863 R7 2.87279 0.00190 0.00000 0.00132 0.00135 2.87414 R8 3.73728 -0.02081 0.00000 0.04051 0.04085 3.77813 R9 2.05268 0.00056 0.00000 0.00015 0.00015 2.05283 R10 2.85539 0.00221 0.00000 -0.00292 -0.00279 2.85261 R11 4.25384 -0.02097 0.00000 0.25904 0.25849 4.51232 R12 2.93132 0.00088 0.00000 0.00537 0.00560 2.93692 R13 2.07906 -0.00200 0.00000 -0.00421 -0.00421 2.07485 R14 2.07836 -0.00139 0.00000 -0.00212 -0.00212 2.07623 R15 2.08396 -0.00212 0.00000 -0.00281 -0.00281 2.08115 R16 2.07727 -0.00140 0.00000 -0.00243 -0.00243 2.07484 R17 2.72266 0.00186 0.00000 -0.04366 -0.04368 2.67897 R18 2.05296 0.00088 0.00000 -0.00043 -0.00043 2.05253 R19 2.66163 -0.00090 0.00000 -0.00170 -0.00167 2.65996 R20 2.04281 0.00155 0.00000 -0.00312 -0.00312 2.03969 R21 2.61444 0.00039 0.00000 -0.01391 -0.01375 2.60069 R22 2.68917 -0.00377 0.00000 -0.00922 -0.00949 2.67968 R23 2.71048 -0.00410 0.00000 -0.00277 -0.00299 2.70749 R24 2.07238 -0.00090 0.00000 0.00049 0.00049 2.07287 R25 2.07357 -0.00059 0.00000 0.00109 0.00109 2.07466 A1 2.12620 -0.00064 0.00000 -0.01451 -0.01511 2.11109 A2 2.04657 -0.00095 0.00000 0.00069 0.00020 2.04676 A3 2.09370 0.00138 0.00000 0.00231 0.00149 2.09519 A4 2.11807 -0.00060 0.00000 -0.01603 -0.01623 2.10185 A5 2.06455 -0.00081 0.00000 0.01311 0.01312 2.07767 A6 2.08896 0.00130 0.00000 -0.00151 -0.00172 2.08724 A7 2.05376 -0.00078 0.00000 0.00034 0.00043 2.05419 A8 2.05129 0.00012 0.00000 0.01328 0.01270 2.06399 A9 1.79093 0.00059 0.00000 0.00460 0.00520 1.79613 A10 2.00657 -0.00103 0.00000 -0.00347 -0.00332 2.00325 A11 1.73988 0.00137 0.00000 -0.01262 -0.01303 1.72685 A12 1.73283 0.00083 0.00000 -0.00937 -0.00933 1.72350 A13 2.08268 -0.00048 0.00000 0.00716 0.00603 2.08870 A14 2.08256 0.00020 0.00000 0.02587 0.02366 2.10622 A15 1.69822 0.00035 0.00000 -0.04045 -0.03980 1.65841 A16 2.03489 -0.00082 0.00000 0.00412 0.00312 2.03801 A17 1.74158 0.00132 0.00000 -0.00034 -0.00031 1.74127 A18 1.65405 0.00090 0.00000 -0.04511 -0.04460 1.60945 A19 1.95748 -0.00063 0.00000 0.00312 0.00279 1.96027 A20 1.89578 0.00036 0.00000 -0.00477 -0.00478 1.89101 A21 1.92192 -0.00038 0.00000 -0.00061 -0.00041 1.92151 A22 1.90945 0.00087 0.00000 -0.00015 -0.00006 1.90939 A23 1.93314 -0.00015 0.00000 0.00095 0.00106 1.93419 A24 1.84210 0.00000 0.00000 0.00120 0.00115 1.84325 A25 1.96178 -0.00105 0.00000 0.00524 0.00499 1.96677 A26 1.89720 0.00064 0.00000 -0.00361 -0.00344 1.89377 A27 1.92578 -0.00033 0.00000 0.00023 0.00017 1.92595 A28 1.90265 0.00083 0.00000 -0.00347 -0.00348 1.89918 A29 1.93574 0.00014 0.00000 0.00378 0.00393 1.93967 A30 1.83587 -0.00013 0.00000 -0.00296 -0.00300 1.83287 A31 1.92751 0.00101 0.00000 0.02084 0.02077 1.94828 A32 1.69822 0.00031 0.00000 -0.03386 -0.03386 1.66437 A33 1.86876 0.00230 0.00000 -0.00729 -0.00732 1.86144 A34 2.13612 -0.00185 0.00000 -0.00402 -0.00405 2.13206 A35 1.86435 -0.00124 0.00000 0.00333 0.00352 1.86786 A36 1.94984 0.00034 0.00000 0.01806 0.01780 1.96764 A37 1.81739 0.00123 0.00000 -0.02695 -0.02722 1.79017 A38 1.64540 -0.00032 0.00000 -0.06418 -0.06307 1.58233 A39 1.86166 0.00225 0.00000 -0.01031 -0.00994 1.85172 A40 2.20308 -0.00151 0.00000 0.02599 0.02282 2.22590 A41 1.89782 -0.00117 0.00000 0.01513 0.01434 1.91216 A42 1.98029 0.00075 0.00000 0.02835 0.02612 2.00641 A43 1.87827 0.00078 0.00000 -0.00373 -0.00407 1.87421 A44 1.87700 0.00027 0.00000 -0.00606 -0.00616 1.87084 A45 1.86395 0.00123 0.00000 0.00545 0.00489 1.86884 A46 1.92973 0.00064 0.00000 0.00489 0.00501 1.93474 A47 1.90145 0.00024 0.00000 0.00865 0.00872 1.91017 A48 1.90872 0.00062 0.00000 -0.00308 -0.00304 1.90568 A49 1.89607 0.00013 0.00000 0.00688 0.00702 1.90309 A50 1.96109 -0.00268 0.00000 -0.02137 -0.02138 1.93971 D1 0.01429 -0.00013 0.00000 -0.00337 -0.00308 0.01121 D2 2.99226 -0.00077 0.00000 -0.03446 -0.03397 2.95829 D3 -2.93161 0.00093 0.00000 0.06284 0.06247 -2.86914 D4 0.04635 0.00029 0.00000 0.03176 0.03158 0.07793 D5 3.03714 0.00025 0.00000 0.00455 0.00481 3.04195 D6 -0.72969 -0.00285 0.00000 0.01974 0.01984 -0.70985 D7 1.14900 -0.00145 0.00000 0.01669 0.01703 1.16603 D8 0.08742 0.00152 0.00000 0.07145 0.07168 0.15910 D9 2.60378 -0.00158 0.00000 0.08664 0.08671 2.69049 D10 -1.80072 -0.00018 0.00000 0.08359 0.08390 -1.71682 D11 -2.93937 -0.00053 0.00000 0.01424 0.01445 -2.92493 D12 0.64299 0.00242 0.00000 -0.07995 -0.08034 0.56264 D13 -1.09673 0.00111 0.00000 -0.00912 -0.00879 -1.10552 D14 0.04140 -0.00134 0.00000 -0.01775 -0.01760 0.02380 D15 -2.65942 0.00161 0.00000 -0.11194 -0.11239 -2.77181 D16 1.88405 0.00030 0.00000 -0.04111 -0.04084 1.84321 D17 0.69359 0.00271 0.00000 -0.02127 -0.02110 0.67250 D18 -1.41903 0.00177 0.00000 -0.01983 -0.01956 -1.43859 D19 2.85485 0.00177 0.00000 -0.01825 -0.01803 2.83682 D20 -3.05668 -0.00024 0.00000 -0.00535 -0.00538 -3.06206 D21 1.11388 -0.00118 0.00000 -0.00391 -0.00385 1.11003 D22 -0.89543 -0.00117 0.00000 -0.00233 -0.00232 -0.89774 D23 -1.21851 0.00146 0.00000 -0.02575 -0.02603 -1.24454 D24 2.95205 0.00052 0.00000 -0.02431 -0.02450 2.92755 D25 0.94275 0.00053 0.00000 -0.02273 -0.02297 0.91978 D26 -0.99334 -0.00040 0.00000 -0.00549 -0.00549 -0.99883 D27 3.04508 0.00112 0.00000 0.00918 0.00951 3.05459 D28 1.03023 -0.00004 0.00000 0.00526 0.00544 1.03567 D29 -3.11213 -0.00026 0.00000 -0.00278 -0.00291 -3.11505 D30 0.92629 0.00126 0.00000 0.01188 0.01209 0.93838 D31 -1.08855 0.00010 0.00000 0.00796 0.00802 -1.08054 D32 1.12022 0.00022 0.00000 0.00691 0.00647 1.12669 D33 -1.12454 0.00173 0.00000 0.02158 0.02148 -1.10307 D34 -3.13939 0.00058 0.00000 0.01766 0.01740 -3.12198 D35 -0.60851 -0.00238 0.00000 0.07404 0.07451 -0.53399 D36 1.49931 -0.00158 0.00000 0.07057 0.07098 1.57029 D37 -2.77913 -0.00156 0.00000 0.06510 0.06555 -2.71357 D38 2.96207 0.00041 0.00000 -0.01818 -0.01815 2.94392 D39 -1.21330 0.00121 0.00000 -0.02165 -0.02168 -1.23499 D40 0.79145 0.00124 0.00000 -0.02712 -0.02711 0.76433 D41 1.15664 -0.00141 0.00000 0.00547 0.00525 1.16189 D42 -3.01873 -0.00060 0.00000 0.00200 0.00172 -3.01701 D43 -1.01399 -0.00058 0.00000 -0.00347 -0.00371 -1.01769 D44 0.98545 0.00019 0.00000 0.00085 0.00098 0.98643 D45 -3.04546 -0.00118 0.00000 -0.00402 -0.00303 -3.04850 D46 -1.02003 0.00002 0.00000 0.00018 0.00076 -1.01927 D47 3.10685 0.00013 0.00000 -0.00311 -0.00348 3.10338 D48 -0.92406 -0.00125 0.00000 -0.00798 -0.00750 -0.93155 D49 1.10138 -0.00004 0.00000 -0.00378 -0.00370 1.09768 D50 -1.11603 -0.00026 0.00000 -0.00974 -0.01045 -1.12648 D51 1.13624 -0.00163 0.00000 -0.01461 -0.01447 1.12178 D52 -3.12151 -0.00043 0.00000 -0.01041 -0.01067 -3.13218 D53 -0.04389 -0.00001 0.00000 -0.02320 -0.02300 -0.06689 D54 -2.14857 -0.00071 0.00000 -0.01966 -0.01949 -2.16807 D55 2.12122 -0.00111 0.00000 -0.01617 -0.01603 2.10518 D56 2.06084 0.00063 0.00000 -0.02729 -0.02724 2.03360 D57 -0.04384 -0.00006 0.00000 -0.02375 -0.02374 -0.06758 D58 -2.05724 -0.00047 0.00000 -0.02026 -0.02028 -2.07752 D59 -2.19887 0.00106 0.00000 -0.02537 -0.02527 -2.22414 D60 1.97964 0.00037 0.00000 -0.02183 -0.02177 1.95787 D61 -0.03376 -0.00004 0.00000 -0.01834 -0.01831 -0.05207 D62 -0.00093 -0.00002 0.00000 0.00078 0.00082 -0.00011 D63 -1.85521 0.00010 0.00000 0.09617 0.09701 -1.75820 D64 1.97883 0.00263 0.00000 -0.01747 -0.01764 1.96119 D65 1.97813 0.00000 0.00000 -0.03044 -0.03057 1.94756 D66 0.12385 0.00011 0.00000 0.06495 0.06561 0.18947 D67 -2.32530 0.00265 0.00000 -0.04869 -0.04903 -2.37433 D68 -2.02726 -0.00258 0.00000 -0.00327 -0.00345 -2.03071 D69 2.40165 -0.00247 0.00000 0.09213 0.09273 2.49438 D70 -0.04750 0.00007 0.00000 -0.02152 -0.02191 -0.06941 D71 -1.86135 -0.00157 0.00000 -0.03501 -0.03501 -1.89636 D72 0.20378 0.00015 0.00000 -0.01277 -0.01276 0.19102 D73 2.58240 -0.00321 0.00000 0.00011 0.00043 2.58283 D74 1.82411 0.00178 0.00000 0.01800 0.01776 1.84188 D75 -0.12634 -0.00018 0.00000 0.04709 0.04744 -0.07891 D76 -2.67184 0.00286 0.00000 -0.05044 -0.05059 -2.72243 D77 -0.28108 -0.00066 0.00000 0.04160 0.04180 -0.23928 D78 1.79394 0.00118 0.00000 0.04384 0.04386 1.83780 D79 -2.32598 -0.00161 0.00000 0.02611 0.02622 -2.29976 D80 0.25116 0.00053 0.00000 -0.05481 -0.05485 0.19631 D81 -1.83747 -0.00128 0.00000 -0.06210 -0.06198 -1.89946 D82 2.29961 0.00155 0.00000 -0.03820 -0.03821 2.26140 Item Value Threshold Converged? Maximum Force 0.020970 0.000450 NO RMS Force 0.002683 0.000300 NO Maximum Displacement 0.139182 0.001800 NO RMS Displacement 0.031422 0.001200 NO Predicted change in Energy= 6.361462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694272 0.645767 1.499971 2 6 0 0.765851 -0.736549 1.502833 3 1 0 0.352881 -1.307678 2.330958 4 1 0 0.236424 1.182807 2.324573 5 6 0 0.933682 1.306808 0.267032 6 1 0 0.786248 2.385657 0.233963 7 6 0 1.157670 -1.398642 0.334594 8 1 0 1.025670 -2.474024 0.255853 9 6 0 2.053813 0.788985 -0.622009 10 6 0 2.140695 -0.762732 -0.618283 11 1 0 3.002587 1.208244 -0.262053 12 1 0 1.931015 1.170799 -1.644883 13 1 0 3.158374 -1.060774 -0.321035 14 1 0 2.009319 -1.169024 -1.629805 15 6 0 -0.625964 0.745644 -0.850913 16 6 0 -0.711330 -0.665376 -0.958016 17 1 0 -0.374665 1.375664 -1.699236 18 1 0 -0.396654 -1.282254 -1.785938 19 8 0 -1.782739 1.178338 -0.175664 20 8 0 -1.832067 -1.110785 -0.295026 21 6 0 -2.426795 0.026158 0.342478 22 1 0 -2.278365 -0.049805 1.426649 23 1 0 -3.494820 0.060066 0.090528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384171 0.000000 3 H 2.150124 1.087439 0.000000 4 H 1.085360 2.153945 2.493215 0.000000 5 C 1.419307 2.393884 3.381222 2.176011 0.000000 6 H 2.153707 3.370255 4.269183 2.473824 1.089379 7 C 2.398426 1.398811 2.154398 3.387122 2.715547 8 H 3.375019 2.154364 2.473675 4.274919 3.781968 9 C 2.524215 2.915657 4.001147 3.484300 1.520929 10 C 2.926262 2.527848 3.491600 4.008962 2.554146 11 H 2.957943 3.449642 4.480459 3.787207 2.137759 12 H 3.419838 3.860531 4.943750 4.316059 2.160691 13 H 3.507156 3.025852 3.868438 4.535492 3.301594 14 H 3.849455 3.398039 4.295422 4.930656 3.299201 15 C 2.698083 3.110332 3.911338 3.319418 1.999300 16 C 3.120338 2.871046 3.516026 3.884509 2.845403 17 H 3.451130 4.001933 4.896132 4.074514 2.362779 18 H 3.962900 3.530613 4.184648 4.834626 3.561983 19 O 3.037592 3.602701 4.126052 3.213756 2.755255 20 O 3.562285 3.181434 3.421776 4.049879 3.716185 21 C 3.385965 3.481542 3.668755 3.515576 3.597022 22 H 3.053812 3.121646 3.053436 2.941048 3.674556 23 H 4.458482 4.558785 4.657795 4.491513 4.604037 6 7 8 9 10 6 H 0.000000 7 C 3.803814 0.000000 8 H 4.865625 1.086311 0.000000 9 C 2.211056 2.550268 3.531989 0.000000 10 C 3.531743 1.509534 2.221692 1.554152 0.000000 11 H 2.558220 3.248931 4.211357 1.097961 2.180482 12 H 2.513252 3.334428 4.209178 1.098696 2.199185 13 H 4.220532 2.132326 2.622689 2.175373 1.101297 14 H 4.195866 2.153344 2.495255 2.202596 1.097957 15 C 2.420939 3.030633 3.784057 2.689885 3.159702 16 C 3.601716 2.387819 2.786010 3.142305 2.873838 17 H 2.470843 3.765805 4.539099 2.720683 3.473937 18 H 4.351187 2.631753 2.759028 3.413144 2.841032 19 O 2.867946 3.942994 4.627432 3.882004 4.399660 20 O 4.400058 3.068845 3.213806 4.337753 4.001059 21 C 3.987814 3.857267 4.263559 4.646288 4.733643 22 H 4.092167 3.849453 4.261954 4.865011 4.921190 23 H 4.874064 4.881912 5.184957 5.641486 5.739203 11 12 13 14 15 11 H 0.000000 12 H 1.749825 0.000000 13 H 2.275125 2.870349 0.000000 14 H 2.916972 2.341181 1.744971 0.000000 15 C 3.705015 2.710956 4.226716 3.349230 0.000000 16 C 4.217581 3.290184 3.941660 2.847260 1.417652 17 H 3.674147 2.315402 4.507553 3.487641 1.086153 18 H 4.481031 3.384583 3.851392 2.413691 2.244821 19 O 4.786199 3.993824 5.426726 4.690878 1.407592 20 O 5.362169 4.603099 4.990759 4.067096 2.282548 21 C 5.589363 4.924461 5.728506 4.999746 2.277023 22 H 5.685320 5.351921 5.799533 5.383196 2.924117 23 H 6.607490 5.803883 6.759486 5.896249 3.096234 16 17 18 19 20 16 C 0.000000 17 H 2.197407 0.000000 18 H 1.079358 2.659422 0.000000 19 O 2.271404 2.083958 3.250957 0.000000 20 O 1.376226 3.205972 2.076687 2.292764 0.000000 21 C 2.261045 3.193901 3.219250 1.418027 1.432743 22 H 2.919102 3.927747 3.921796 2.078795 2.070996 23 H 3.061622 3.830068 3.862846 2.062186 2.069853 21 22 23 21 C 0.000000 22 H 1.096917 0.000000 23 H 1.097865 1.810263 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 0.677391 0.575179 1.518204 2 6 0 0.801505 -0.800860 1.434298 3 1 0 0.421401 -1.437617 2.229651 4 1 0 0.210268 1.042121 2.379464 5 6 0 0.875368 1.319882 0.326293 6 1 0 0.686604 2.392188 0.361983 7 6 0 1.202918 -1.373858 0.223013 8 1 0 1.110882 -2.446632 0.078936 9 6 0 2.002666 0.901754 -0.605155 10 6 0 2.148523 -0.642696 -0.698902 11 1 0 2.939436 1.334439 -0.229968 12 1 0 1.852088 1.340962 -1.600923 13 1 0 3.180593 -0.918860 -0.431659 14 1 0 2.019485 -0.990530 -1.732280 15 6 0 -0.676287 0.768805 -0.807675 16 6 0 -0.709336 -0.635153 -1.001437 17 1 0 -0.460227 1.459278 -1.617795 18 1 0 -0.382278 -1.187063 -1.869447 19 8 0 -1.839756 1.113814 -0.094498 20 8 0 -1.803572 -1.163757 -0.355508 21 6 0 -2.432717 -0.092260 0.357810 22 1 0 -2.267355 -0.229223 1.433507 23 1 0 -3.504459 -0.084275 0.119879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9421939 1.0291072 0.9608481 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.2560355193 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= 225 RedAO= T EigKep= 1.08D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.011796 -0.004217 -0.006049 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=329173426. 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) = -500.510558756 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0094 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 0.002819621 0.004409248 0.000951538 2 6 0.001184980 -0.003268283 0.002241618 3 1 0.000476198 0.000085888 0.000605023 4 1 0.000171909 -0.000013813 0.000617050 5 6 -0.015665265 -0.005779583 -0.011262049 6 1 0.001528305 0.000188184 0.001441877 7 6 -0.017623463 0.005348190 -0.013139202 8 1 0.002089830 -0.000849240 0.001748737 9 6 0.003815460 0.002233533 0.001119355 10 6 0.005238891 -0.001697760 0.000278800 11 1 -0.000698955 -0.000514104 -0.000067850 12 1 -0.000198152 0.000038308 0.000710864 13 1 -0.000874945 0.000353342 -0.000480995 14 1 -0.000386069 -0.000027988 0.000685652 15 6 0.010487653 0.006974282 0.010419041 16 6 0.012038105 -0.006717442 0.010262916 17 1 -0.001245926 -0.001500488 -0.001950448 18 1 -0.000115524 0.001173595 -0.002141353 19 8 -0.001032776 -0.001355607 -0.000106404 20 8 -0.002721141 0.001121445 0.000984012 21 6 0.002084061 -0.000210412 -0.003905244 22 1 -0.001275192 0.000116717 -0.000152977 23 1 -0.000097605 -0.000108009 0.001140036 ------------------------------------------------------------------- Cartesian Forces: Max 0.017623463 RMS 0.004878287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012446950 RMS 0.001562389 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03372 0.00067 0.00217 0.00397 0.00539 Eigenvalues --- 0.01395 0.01453 0.01768 0.01847 0.02531 Eigenvalues --- 0.02658 0.02692 0.03179 0.03539 0.03769 Eigenvalues --- 0.03935 0.03999 0.04298 0.04557 0.04685 Eigenvalues --- 0.05052 0.06357 0.06924 0.07215 0.07485 Eigenvalues --- 0.07713 0.07751 0.08361 0.08572 0.09618 Eigenvalues --- 0.09826 0.10143 0.10335 0.10832 0.11271 Eigenvalues --- 0.11470 0.12876 0.15348 0.17557 0.18550 Eigenvalues --- 0.23821 0.24748 0.25158 0.25922 0.27295 Eigenvalues --- 0.28764 0.29287 0.29493 0.30264 0.30664 Eigenvalues --- 0.31491 0.31638 0.32660 0.32723 0.33831 Eigenvalues --- 0.34788 0.35535 0.35632 0.36393 0.36475 Eigenvalues --- 0.36580 0.38274 0.49732 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D15 D67 1 -0.61072 -0.52527 -0.15819 0.14310 0.14117 D12 D9 D76 D35 R17 1 0.13744 -0.13058 0.13003 -0.12863 0.11754 RFO step: Lambda0=7.682800056D-03 Lambda=-1.46933760D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.03801649 RMS(Int)= 0.00106386 Iteration 2 RMS(Cart)= 0.00117465 RMS(Int)= 0.00045403 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00045403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61570 0.00235 0.00000 0.03247 0.03255 2.64826 R2 2.05103 0.00039 0.00000 0.00127 0.00127 2.05230 R3 2.68210 0.00005 0.00000 -0.03846 -0.03833 2.64377 R4 2.05496 0.00024 0.00000 0.00039 0.00039 2.05535 R5 2.64337 0.00135 0.00000 -0.03045 -0.03049 2.61288 R6 2.05863 -0.00006 0.00000 -0.00091 -0.00091 2.05772 R7 2.87414 0.00110 0.00000 -0.00305 -0.00266 2.87148 R8 3.77813 -0.01127 0.00000 0.16975 0.16991 3.94804 R9 2.05283 0.00046 0.00000 0.00201 0.00201 2.05484 R10 2.85261 0.00154 0.00000 0.00056 0.00033 2.85293 R11 4.51232 -0.01245 0.00000 0.19858 0.19826 4.71059 R12 2.93692 0.00057 0.00000 0.00408 0.00428 2.94121 R13 2.07485 -0.00082 0.00000 -0.00160 -0.00160 2.07324 R14 2.07623 -0.00063 0.00000 -0.00198 -0.00198 2.07425 R15 2.08115 -0.00103 0.00000 -0.00353 -0.00353 2.07761 R16 2.07484 -0.00058 0.00000 -0.00059 -0.00059 2.07425 R17 2.67897 0.00233 0.00000 -0.04504 -0.04485 2.63412 R18 2.05253 0.00037 0.00000 -0.00312 -0.00312 2.04942 R19 2.65996 -0.00022 0.00000 -0.01208 -0.01193 2.64803 R20 2.03969 0.00094 0.00000 -0.00203 -0.00203 2.03766 R21 2.60069 0.00140 0.00000 -0.00111 -0.00098 2.59971 R22 2.67968 -0.00107 0.00000 -0.00053 -0.00086 2.67882 R23 2.70749 -0.00158 0.00000 -0.00452 -0.00489 2.70260 R24 2.07287 -0.00033 0.00000 0.00127 0.00127 2.07414 R25 2.07466 -0.00017 0.00000 0.00232 0.00232 2.07699 A1 2.11109 -0.00024 0.00000 -0.01670 -0.01702 2.09407 A2 2.04676 -0.00051 0.00000 0.00217 0.00174 2.04850 A3 2.09519 0.00064 0.00000 0.00189 0.00137 2.09656 A4 2.10185 -0.00003 0.00000 -0.01210 -0.01205 2.08980 A5 2.07767 -0.00068 0.00000 0.01018 0.00988 2.08755 A6 2.08724 0.00069 0.00000 -0.00198 -0.00194 2.08530 A7 2.05419 -0.00057 0.00000 0.00650 0.00623 2.06042 A8 2.06399 -0.00020 0.00000 0.01267 0.01222 2.07621 A9 1.79613 0.00062 0.00000 -0.01092 -0.01059 1.78554 A10 2.00325 -0.00042 0.00000 0.00367 0.00347 2.00672 A11 1.72685 0.00094 0.00000 -0.01390 -0.01403 1.71282 A12 1.72350 0.00047 0.00000 -0.01423 -0.01415 1.70935 A13 2.08870 -0.00027 0.00000 -0.00244 -0.00258 2.08612 A14 2.10622 -0.00014 0.00000 0.02110 0.01965 2.12587 A15 1.65841 0.00046 0.00000 -0.02810 -0.02747 1.63094 A16 2.03801 -0.00028 0.00000 -0.00233 -0.00213 2.03588 A17 1.74127 0.00095 0.00000 0.01402 0.01391 1.75517 A18 1.60945 0.00067 0.00000 -0.03303 -0.03287 1.57658 A19 1.96027 0.00007 0.00000 0.00595 0.00564 1.96591 A20 1.89101 0.00006 0.00000 -0.00855 -0.00847 1.88254 A21 1.92151 -0.00031 0.00000 0.00287 0.00296 1.92447 A22 1.90939 0.00042 0.00000 -0.00155 -0.00147 1.90792 A23 1.93419 -0.00033 0.00000 -0.00045 -0.00037 1.93382 A24 1.84325 0.00010 0.00000 0.00118 0.00114 1.84439 A25 1.96677 -0.00059 0.00000 0.00269 0.00171 1.96849 A26 1.89377 0.00041 0.00000 -0.00073 -0.00044 1.89333 A27 1.92595 -0.00022 0.00000 -0.00256 -0.00226 1.92370 A28 1.89918 0.00047 0.00000 0.00070 0.00097 1.90015 A29 1.93967 0.00005 0.00000 0.00249 0.00281 1.94249 A30 1.83287 -0.00005 0.00000 -0.00303 -0.00318 1.82969 A31 1.94828 0.00024 0.00000 -0.00117 -0.00128 1.94700 A32 1.66437 0.00054 0.00000 -0.03920 -0.03908 1.62529 A33 1.86144 0.00135 0.00000 -0.02064 -0.02020 1.84124 A34 2.13206 -0.00103 0.00000 0.01379 0.01315 2.14522 A35 1.86786 -0.00066 0.00000 0.01212 0.01175 1.87962 A36 1.96764 0.00010 0.00000 0.02354 0.02259 1.99023 A37 1.79017 0.00098 0.00000 -0.00766 -0.00772 1.78245 A38 1.58233 -0.00036 0.00000 -0.07175 -0.07086 1.51147 A39 1.85172 0.00120 0.00000 -0.02107 -0.02082 1.83090 A40 2.22590 -0.00079 0.00000 0.02122 0.01869 2.24459 A41 1.91216 -0.00071 0.00000 0.01019 0.00926 1.92142 A42 2.00641 0.00056 0.00000 0.02591 0.02332 2.02973 A43 1.87421 0.00051 0.00000 -0.00160 -0.00280 1.87140 A44 1.87084 -0.00004 0.00000 -0.00508 -0.00642 1.86442 A45 1.86884 0.00087 0.00000 0.00763 0.00613 1.87498 A46 1.93474 0.00014 0.00000 -0.00274 -0.00238 1.93236 A47 1.91017 0.00002 0.00000 0.00614 0.00641 1.91658 A48 1.90568 0.00030 0.00000 -0.00085 -0.00062 1.90506 A49 1.90309 -0.00010 0.00000 0.00762 0.00805 1.91114 A50 1.93971 -0.00117 0.00000 -0.01670 -0.01672 1.92299 D1 0.01121 -0.00016 0.00000 -0.01624 -0.01601 -0.00480 D2 2.95829 -0.00023 0.00000 -0.03928 -0.03890 2.91939 D3 -2.86914 0.00025 0.00000 0.03702 0.03675 -2.83240 D4 0.07793 0.00017 0.00000 0.01397 0.01386 0.09179 D5 3.04195 0.00025 0.00000 -0.01095 -0.01091 3.03104 D6 -0.70985 -0.00190 0.00000 0.02882 0.02896 -0.68089 D7 1.16603 -0.00102 0.00000 0.00989 0.01001 1.17604 D8 0.15910 0.00079 0.00000 0.04471 0.04480 0.20391 D9 2.69049 -0.00136 0.00000 0.08448 0.08468 2.77517 D10 -1.71682 -0.00049 0.00000 0.06555 0.06573 -1.65109 D11 -2.92493 -0.00066 0.00000 -0.02057 -0.02065 -2.94558 D12 0.56264 0.00171 0.00000 -0.07442 -0.07475 0.48789 D13 -1.10552 0.00067 0.00000 -0.02182 -0.02155 -1.12708 D14 0.02380 -0.00081 0.00000 -0.04458 -0.04463 -0.02083 D15 -2.77181 0.00156 0.00000 -0.09843 -0.09873 -2.87054 D16 1.84321 0.00052 0.00000 -0.04583 -0.04553 1.79768 D17 0.67250 0.00194 0.00000 -0.00851 -0.00852 0.66398 D18 -1.43859 0.00133 0.00000 -0.00454 -0.00449 -1.44308 D19 2.83682 0.00134 0.00000 -0.00270 -0.00269 2.83413 D20 -3.06206 -0.00020 0.00000 0.03097 0.03099 -3.03107 D21 1.11003 -0.00082 0.00000 0.03495 0.03502 1.14505 D22 -0.89774 -0.00081 0.00000 0.03678 0.03682 -0.86092 D23 -1.24454 0.00099 0.00000 0.00888 0.00876 -1.23578 D24 2.92755 0.00037 0.00000 0.01285 0.01279 2.94034 D25 0.91978 0.00038 0.00000 0.01469 0.01459 0.93437 D26 -0.99883 -0.00025 0.00000 0.00487 0.00493 -0.99391 D27 3.05459 0.00054 0.00000 0.01192 0.01209 3.06668 D28 1.03567 -0.00011 0.00000 0.00656 0.00645 1.04212 D29 -3.11505 -0.00017 0.00000 0.00646 0.00649 -3.10856 D30 0.93838 0.00061 0.00000 0.01351 0.01365 0.95203 D31 -1.08054 -0.00004 0.00000 0.00815 0.00801 -1.07253 D32 1.12669 -0.00009 0.00000 0.00977 0.00969 1.13639 D33 -1.10307 0.00069 0.00000 0.01682 0.01686 -1.08621 D34 -3.12198 0.00004 0.00000 0.01146 0.01121 -3.11077 D35 -0.53399 -0.00173 0.00000 0.08890 0.08911 -0.44488 D36 1.57029 -0.00123 0.00000 0.09099 0.09112 1.66141 D37 -2.71357 -0.00118 0.00000 0.08560 0.08588 -2.62770 D38 2.94392 0.00057 0.00000 0.03675 0.03674 2.98065 D39 -1.23499 0.00107 0.00000 0.03884 0.03875 -1.19624 D40 0.76433 0.00112 0.00000 0.03344 0.03350 0.79783 D41 1.16189 -0.00081 0.00000 0.03857 0.03841 1.20030 D42 -3.01701 -0.00031 0.00000 0.04066 0.04042 -2.97659 D43 -1.01769 -0.00026 0.00000 0.03526 0.03517 -0.98252 D44 0.98643 0.00009 0.00000 0.01208 0.01205 0.99848 D45 -3.04850 -0.00065 0.00000 0.01153 0.01172 -3.03678 D46 -1.01927 0.00001 0.00000 0.01203 0.01269 -1.00658 D47 3.10338 0.00012 0.00000 0.00531 0.00510 3.10848 D48 -0.93155 -0.00062 0.00000 0.00476 0.00478 -0.92678 D49 1.09768 0.00004 0.00000 0.00525 0.00575 1.10342 D50 -1.12648 0.00010 0.00000 -0.00229 -0.00245 -1.12894 D51 1.12178 -0.00064 0.00000 -0.00284 -0.00278 1.11899 D52 -3.13218 0.00002 0.00000 -0.00235 -0.00181 -3.13399 D53 -0.06689 0.00002 0.00000 -0.04274 -0.04271 -0.10960 D54 -2.16807 -0.00044 0.00000 -0.04403 -0.04393 -2.21199 D55 2.10518 -0.00067 0.00000 -0.04217 -0.04222 2.06296 D56 2.03360 0.00043 0.00000 -0.05072 -0.05074 1.98286 D57 -0.06758 -0.00003 0.00000 -0.05201 -0.05195 -0.11953 D58 -2.07752 -0.00026 0.00000 -0.05015 -0.05025 -2.12777 D59 -2.22414 0.00062 0.00000 -0.05048 -0.05045 -2.27459 D60 1.95787 0.00016 0.00000 -0.05176 -0.05166 1.90620 D61 -0.05207 -0.00007 0.00000 -0.04991 -0.04996 -0.10203 D62 -0.00011 -0.00009 0.00000 -0.01058 -0.01035 -0.01046 D63 -1.75820 -0.00012 0.00000 0.08217 0.08285 -1.67535 D64 1.96119 0.00146 0.00000 -0.03407 -0.03400 1.92719 D65 1.94756 0.00015 0.00000 -0.05558 -0.05576 1.89179 D66 0.18947 0.00011 0.00000 0.03717 0.03743 0.22690 D67 -2.37433 0.00170 0.00000 -0.07908 -0.07942 -2.45374 D68 -2.03071 -0.00145 0.00000 0.00767 0.00769 -2.02302 D69 2.49438 -0.00149 0.00000 0.10042 0.10089 2.59527 D70 -0.06941 0.00010 0.00000 -0.01582 -0.01596 -0.08537 D71 -1.89636 -0.00065 0.00000 -0.04040 -0.04040 -1.93676 D72 0.19102 0.00000 0.00000 -0.04626 -0.04646 0.14456 D73 2.58283 -0.00199 0.00000 0.00578 0.00622 2.58905 D74 1.84188 0.00128 0.00000 0.05553 0.05543 1.89730 D75 -0.07891 -0.00011 0.00000 0.07005 0.07037 -0.00854 D76 -2.72243 0.00168 0.00000 -0.02921 -0.02955 -2.75198 D77 -0.23928 -0.00030 0.00000 0.08925 0.08959 -0.14969 D78 1.83780 0.00067 0.00000 0.09130 0.09122 1.92902 D79 -2.29976 -0.00069 0.00000 0.07260 0.07293 -2.22683 D80 0.19631 0.00021 0.00000 -0.09830 -0.09832 0.09799 D81 -1.89946 -0.00063 0.00000 -0.09897 -0.09869 -1.99815 D82 2.26140 0.00067 0.00000 -0.08269 -0.08278 2.17862 Item Value Threshold Converged? Maximum Force 0.012447 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.214910 0.001800 NO RMS Displacement 0.038155 0.001200 NO Predicted change in Energy= 3.608122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730877 0.654683 1.507488 2 6 0 0.807245 -0.744631 1.507017 3 1 0 0.356042 -1.309819 2.319389 4 1 0 0.218712 1.169975 2.314721 5 6 0 0.973304 1.312467 0.296778 6 1 0 0.814571 2.389041 0.258141 7 6 0 1.219064 -1.405917 0.364696 8 1 0 1.104956 -2.485338 0.299805 9 6 0 2.071362 0.792653 -0.615912 10 6 0 2.147377 -0.761772 -0.636568 11 1 0 3.026104 1.197949 -0.258335 12 1 0 1.941974 1.190093 -1.630864 13 1 0 3.177057 -1.070523 -0.405985 14 1 0 1.953997 -1.157031 -1.642153 15 6 0 -0.664724 0.730263 -0.861975 16 6 0 -0.754332 -0.657204 -0.961525 17 1 0 -0.376490 1.363348 -1.694004 18 1 0 -0.389978 -1.300338 -1.746584 19 8 0 -1.794523 1.181201 -0.166424 20 8 0 -1.846075 -1.111854 -0.258706 21 6 0 -2.471553 0.035607 0.322198 22 1 0 -2.392091 -0.025600 1.415194 23 1 0 -3.527776 0.070039 0.020181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401397 0.000000 3 H 2.158461 1.087644 0.000000 4 H 1.086031 2.159739 2.483597 0.000000 5 C 1.399025 2.392469 3.368732 2.159122 0.000000 6 H 2.139128 3.373373 4.259173 2.463877 1.088898 7 C 2.406319 1.382675 2.138894 3.382088 2.730316 8 H 3.384992 2.139171 2.453862 4.266923 3.800088 9 C 2.514908 2.909993 3.997337 3.487591 1.519520 10 C 2.934244 2.528083 3.499559 4.020136 2.559697 11 H 2.946411 3.437066 4.479151 3.808261 2.129614 12 H 3.406269 3.857080 4.936521 4.305540 2.160810 13 H 3.552677 3.062971 3.929765 4.601508 3.321001 14 H 3.833872 3.376742 4.274415 4.907446 3.289322 15 C 2.750957 3.155016 3.914712 3.326439 2.089211 16 C 3.165899 2.922305 3.524661 3.875459 2.906485 17 H 3.460927 4.011401 4.877474 4.057282 2.405773 18 H 3.958207 3.511135 4.133857 4.792405 3.586169 19 O 3.075198 3.643958 4.124242 3.195203 2.809386 20 O 3.588980 3.208230 3.396334 4.011560 3.759627 21 C 3.470407 3.572546 3.714059 3.534751 3.673971 22 H 3.197535 3.280425 3.165283 3.009126 3.790404 23 H 4.548628 4.654759 4.719577 4.528901 4.677591 6 7 8 9 10 6 H 0.000000 7 C 3.817941 0.000000 8 H 4.883199 1.087374 0.000000 9 C 2.211775 2.553765 3.538037 0.000000 10 C 3.536169 1.509708 2.221287 1.556419 0.000000 11 H 2.564435 3.230122 4.191532 1.097114 2.180763 12 H 2.505365 3.353227 4.235195 1.097646 2.200134 13 H 4.241578 2.130769 2.606423 2.176707 1.099426 14 H 4.181392 2.151631 2.501294 2.206403 1.097647 15 C 2.488879 3.101071 3.849882 2.747837 3.191376 16 C 3.637121 2.492735 2.896547 3.194696 2.921720 17 H 2.506301 3.801693 4.580649 2.734951 3.464709 18 H 4.368223 2.656627 2.797635 3.423043 2.821410 19 O 2.906287 4.007116 4.697644 3.911276 4.419814 20 O 4.427464 3.141684 3.302572 4.370476 4.026536 21 C 4.042446 3.962380 4.375739 4.700133 4.784303 22 H 4.177552 4.006153 4.418569 4.971654 5.035717 23 H 4.928527 4.982934 5.298147 5.681297 5.773265 11 12 13 14 15 11 H 0.000000 12 H 1.749067 0.000000 13 H 2.278279 2.852393 0.000000 14 H 2.934332 2.347182 1.741112 0.000000 15 C 3.768995 2.756358 4.267322 3.320882 0.000000 16 C 4.269399 3.336254 3.991902 2.836923 1.393917 17 H 3.696776 2.325786 4.495601 3.433100 1.084504 18 H 4.486194 3.413742 3.817559 2.350673 2.231895 19 O 4.821533 4.013238 5.462990 4.657952 1.401279 20 O 5.391968 4.640161 5.025461 4.044319 2.270004 21 C 5.649097 4.962511 5.801774 4.986638 2.269239 22 H 5.801259 5.435117 5.951804 5.432863 2.956454 23 H 6.656058 5.822254 6.814491 5.858234 3.067762 16 17 18 19 20 16 C 0.000000 17 H 2.182182 0.000000 18 H 1.078282 2.664238 0.000000 19 O 2.256971 2.092247 3.260014 0.000000 20 O 1.375705 3.216580 2.090341 2.295491 0.000000 21 C 2.253171 3.196444 3.224525 1.417571 1.430154 22 H 2.954653 3.957137 3.953512 2.077251 2.068822 23 H 3.030614 3.813356 3.852943 2.067285 2.074312 21 22 23 21 C 0.000000 22 H 1.097589 0.000000 23 H 1.099093 1.801386 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 0.720259 0.582150 1.517217 2 6 0 0.852260 -0.809908 1.424140 3 1 0 0.440269 -1.444333 2.205637 4 1 0 0.204242 1.022874 2.365128 5 6 0 0.912021 1.326017 0.347962 6 1 0 0.709806 2.395421 0.382400 7 6 0 1.267137 -1.378712 0.234128 8 1 0 1.194825 -2.455474 0.100957 9 6 0 2.011419 0.911625 -0.615648 10 6 0 2.148839 -0.633803 -0.738976 11 1 0 2.956231 1.331857 -0.249052 12 1 0 1.846020 1.368031 -1.600109 13 1 0 3.194405 -0.914267 -0.546965 14 1 0 1.951263 -0.971007 -1.764688 15 6 0 -0.724389 0.753012 -0.817641 16 6 0 -0.760655 -0.627655 -1.005912 17 1 0 -0.478304 1.449717 -1.611487 18 1 0 -0.386767 -1.203341 -1.837468 19 8 0 -1.857100 1.111428 -0.074615 20 8 0 -1.819143 -1.171087 -0.315369 21 6 0 -2.478063 -0.090100 0.349936 22 1 0 -2.374366 -0.218337 1.435065 23 1 0 -3.540652 -0.079636 0.069222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9353075 1.0036294 0.9382967 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.7933373280 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= 225 RedAO= T EigKep= 1.11D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000664 -0.005274 -0.001356 Ang= -0.63 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=329173426. 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) = -500.506963254 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 -0.001398051 0.002711642 -0.000897595 2 6 0.000855222 -0.003308495 0.000657342 3 1 0.001170253 -0.000084017 0.000566392 4 1 0.000939405 0.000373431 0.000456157 5 6 -0.002317307 -0.000163995 -0.001526326 6 1 0.000188159 0.000194077 0.000317503 7 6 -0.008079894 0.001254369 -0.004928249 8 1 0.001120255 -0.000217989 0.000751248 9 6 0.000740208 0.000162005 0.000404972 10 6 0.002435028 -0.000288963 0.000563974 11 1 -0.000205239 -0.000154939 0.000064388 12 1 -0.000031953 0.000103402 0.000164675 13 1 -0.000094802 0.000093290 -0.000041551 14 1 -0.000219613 0.000083877 0.000147858 15 6 0.001430877 0.000193212 -0.001113053 16 6 0.005348770 -0.001443118 0.003645353 17 1 0.000107242 0.000058469 0.000104027 18 1 -0.000192231 0.000002553 -0.000401373 19 8 -0.000662083 0.000708344 0.001194570 20 8 -0.000775741 -0.000211432 0.000255179 21 6 0.000011773 -0.000196139 -0.000008630 22 1 -0.000212654 0.000154066 -0.000224248 23 1 -0.000157624 -0.000023651 -0.000152615 ------------------------------------------------------------------- Cartesian Forces: Max 0.008079894 RMS 0.001633664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004150111 RMS 0.000540203 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03369 0.00027 0.00224 0.00283 0.00610 Eigenvalues --- 0.01405 0.01558 0.01761 0.01843 0.02534 Eigenvalues --- 0.02632 0.02717 0.03184 0.03507 0.03763 Eigenvalues --- 0.03914 0.03997 0.04292 0.04527 0.04658 Eigenvalues --- 0.05009 0.06314 0.06916 0.07214 0.07463 Eigenvalues --- 0.07707 0.07747 0.08302 0.08539 0.09609 Eigenvalues --- 0.09807 0.10131 0.10311 0.10822 0.11122 Eigenvalues --- 0.11409 0.12829 0.15277 0.17499 0.18467 Eigenvalues --- 0.23758 0.24728 0.25117 0.25882 0.27279 Eigenvalues --- 0.28679 0.29206 0.29433 0.30262 0.30663 Eigenvalues --- 0.31490 0.31633 0.32659 0.32714 0.33827 Eigenvalues --- 0.34788 0.35534 0.35625 0.36393 0.36466 Eigenvalues --- 0.36580 0.38209 0.49704 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.57453 0.55997 0.16899 -0.15287 -0.13268 D15 D73 D12 D9 D35 1 -0.12799 0.12670 -0.12636 0.12578 0.12086 RFO step: Lambda0=5.605114236D-04 Lambda=-1.46815271D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.05051984 RMS(Int)= 0.00258615 Iteration 2 RMS(Cart)= 0.00386753 RMS(Int)= 0.00054843 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00054841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64826 0.00280 0.00000 0.01322 0.01254 2.66080 R2 2.05230 0.00007 0.00000 0.00129 0.00129 2.05359 R3 2.64377 -0.00031 0.00000 -0.02296 -0.02319 2.62058 R4 2.05535 -0.00002 0.00000 -0.00152 -0.00152 2.05383 R5 2.61288 0.00005 0.00000 0.00098 0.00056 2.61343 R6 2.05772 0.00015 0.00000 -0.00178 -0.00178 2.05594 R7 2.87148 0.00020 0.00000 -0.00635 -0.00580 2.86568 R8 3.94804 -0.00163 0.00000 0.22463 0.22435 4.17238 R9 2.05484 0.00005 0.00000 0.00216 0.00216 2.05699 R10 2.85293 0.00078 0.00000 0.00612 0.00645 2.85939 R11 4.71059 -0.00415 0.00000 -0.15185 -0.15184 4.55874 R12 2.94121 0.00029 0.00000 -0.00139 -0.00026 2.94095 R13 2.07324 -0.00021 0.00000 0.00149 0.00149 2.07474 R14 2.07425 -0.00011 0.00000 -0.00151 -0.00151 2.07274 R15 2.07761 -0.00012 0.00000 -0.00297 -0.00297 2.07464 R16 2.07425 -0.00013 0.00000 0.00127 0.00127 2.07552 R17 2.63412 0.00069 0.00000 -0.01711 -0.01740 2.61672 R18 2.04942 -0.00002 0.00000 -0.00459 -0.00459 2.04483 R19 2.64803 0.00122 0.00000 -0.01605 -0.01588 2.63216 R20 2.03766 0.00023 0.00000 0.00292 0.00292 2.04058 R21 2.59971 0.00086 0.00000 0.01511 0.01507 2.61478 R22 2.67882 0.00022 0.00000 0.00730 0.00721 2.68603 R23 2.70260 0.00024 0.00000 -0.00779 -0.00801 2.69458 R24 2.07414 -0.00025 0.00000 0.00075 0.00075 2.07489 R25 2.07699 0.00019 0.00000 0.00311 0.00311 2.08010 A1 2.09407 0.00007 0.00000 -0.00549 -0.00578 2.08828 A2 2.04850 -0.00006 0.00000 0.00746 0.00775 2.05625 A3 2.09656 0.00012 0.00000 0.00352 0.00332 2.09988 A4 2.08980 0.00018 0.00000 -0.00089 -0.00105 2.08875 A5 2.08755 -0.00039 0.00000 -0.00635 -0.00624 2.08131 A6 2.08530 0.00023 0.00000 0.00288 0.00269 2.08799 A7 2.06042 -0.00012 0.00000 0.01482 0.01356 2.07398 A8 2.07621 -0.00023 0.00000 0.00855 0.00732 2.08353 A9 1.78554 0.00018 0.00000 -0.03932 -0.03878 1.74676 A10 2.00672 0.00009 0.00000 0.01405 0.01397 2.02069 A11 1.71282 0.00048 0.00000 -0.00655 -0.00617 1.70665 A12 1.70935 -0.00019 0.00000 -0.02112 -0.02173 1.68762 A13 2.08612 -0.00010 0.00000 -0.00847 -0.00928 2.07684 A14 2.12587 -0.00032 0.00000 0.00505 0.00417 2.13004 A15 1.63094 0.00053 0.00000 0.02207 0.02264 1.65358 A16 2.03588 0.00010 0.00000 -0.01048 -0.01016 2.02572 A17 1.75517 0.00050 0.00000 0.01428 0.01438 1.76956 A18 1.57658 0.00007 0.00000 0.01315 0.01251 1.58908 A19 1.96591 0.00030 0.00000 0.00274 0.00264 1.96856 A20 1.88254 -0.00014 0.00000 -0.00605 -0.00595 1.87659 A21 1.92447 -0.00015 0.00000 0.00512 0.00507 1.92954 A22 1.90792 0.00010 0.00000 -0.00189 -0.00198 1.90593 A23 1.93382 -0.00020 0.00000 0.00018 0.00031 1.93413 A24 1.84439 0.00008 0.00000 -0.00059 -0.00060 1.84379 A25 1.96849 0.00005 0.00000 -0.00463 -0.00505 1.96344 A26 1.89333 0.00010 0.00000 0.00744 0.00750 1.90083 A27 1.92370 -0.00015 0.00000 -0.00714 -0.00699 1.91670 A28 1.90015 0.00009 0.00000 0.00753 0.00762 1.90777 A29 1.94249 -0.00014 0.00000 -0.00237 -0.00228 1.94020 A30 1.82969 0.00007 0.00000 0.00010 0.00006 1.82976 A31 1.94700 -0.00027 0.00000 -0.04085 -0.04118 1.90582 A32 1.62529 -0.00001 0.00000 -0.02961 -0.02839 1.59689 A33 1.84124 0.00010 0.00000 -0.02633 -0.02576 1.81548 A34 2.14522 0.00015 0.00000 0.03611 0.03388 2.17909 A35 1.87962 0.00003 0.00000 0.01758 0.01617 1.89579 A36 1.99023 -0.00002 0.00000 0.01917 0.01743 2.00766 A37 1.78245 0.00089 0.00000 0.04344 0.04283 1.82529 A38 1.51147 -0.00046 0.00000 -0.01890 -0.01864 1.49283 A39 1.83090 0.00017 0.00000 -0.01279 -0.01227 1.81863 A40 2.24459 -0.00015 0.00000 -0.00610 -0.00651 2.23808 A41 1.92142 -0.00026 0.00000 -0.00686 -0.00651 1.91492 A42 2.02973 0.00016 0.00000 0.00707 0.00703 2.03676 A43 1.87140 -0.00013 0.00000 -0.00051 -0.00230 1.86911 A44 1.86442 0.00017 0.00000 0.00111 -0.00116 1.86326 A45 1.87498 0.00024 0.00000 0.00556 0.00381 1.87879 A46 1.93236 -0.00005 0.00000 -0.00963 -0.00919 1.92317 A47 1.91658 -0.00013 0.00000 -0.00012 0.00027 1.91685 A48 1.90506 0.00006 0.00000 0.00535 0.00579 1.91086 A49 1.91114 -0.00007 0.00000 0.00489 0.00532 1.91646 A50 1.92299 -0.00004 0.00000 -0.00558 -0.00564 1.91735 D1 -0.00480 -0.00008 0.00000 -0.01423 -0.01436 -0.01916 D2 2.91939 0.00007 0.00000 -0.03665 -0.03676 2.88263 D3 -2.83240 -0.00055 0.00000 -0.03391 -0.03390 -2.86630 D4 0.09179 -0.00040 0.00000 -0.05633 -0.05630 0.03549 D5 3.03104 0.00018 0.00000 -0.03278 -0.03310 2.99794 D6 -0.68089 -0.00027 0.00000 0.04107 0.04131 -0.63958 D7 1.17604 -0.00047 0.00000 -0.00630 -0.00663 1.16941 D8 0.20391 -0.00029 0.00000 -0.05080 -0.05107 0.15284 D9 2.77517 -0.00073 0.00000 0.02306 0.02333 2.79850 D10 -1.65109 -0.00093 0.00000 -0.02431 -0.02460 -1.67569 D11 -2.94558 -0.00030 0.00000 -0.04031 -0.04032 -2.98590 D12 0.48789 0.00097 0.00000 0.01757 0.01745 0.50534 D13 -1.12708 0.00058 0.00000 -0.01215 -0.01203 -1.13911 D14 -0.02083 -0.00016 0.00000 -0.06314 -0.06317 -0.08400 D15 -2.87054 0.00111 0.00000 -0.00526 -0.00541 -2.87595 D16 1.79768 0.00073 0.00000 -0.03498 -0.03489 1.76279 D17 0.66398 0.00051 0.00000 0.01399 0.01378 0.67775 D18 -1.44308 0.00029 0.00000 0.01874 0.01864 -1.42445 D19 2.83413 0.00036 0.00000 0.02012 0.02001 2.85413 D20 -3.03107 0.00001 0.00000 0.08598 0.08593 -2.94514 D21 1.14505 -0.00021 0.00000 0.09072 0.09079 1.23585 D22 -0.86092 -0.00014 0.00000 0.09210 0.09216 -0.76876 D23 -1.23578 0.00049 0.00000 0.07131 0.07108 -1.16471 D24 2.94034 0.00026 0.00000 0.07606 0.07593 3.01628 D25 0.93437 0.00033 0.00000 0.07744 0.07731 1.01167 D26 -0.99391 0.00012 0.00000 0.03442 0.03339 -0.96052 D27 3.06668 0.00006 0.00000 0.02442 0.02356 3.09024 D28 1.04212 0.00007 0.00000 0.01926 0.01865 1.06077 D29 -3.10856 0.00003 0.00000 0.03261 0.03198 -3.07657 D30 0.95203 -0.00003 0.00000 0.02261 0.02215 0.97418 D31 -1.07253 -0.00002 0.00000 0.01745 0.01724 -1.05528 D32 1.13639 -0.00013 0.00000 0.02442 0.02372 1.16011 D33 -1.08621 -0.00019 0.00000 0.01443 0.01389 -1.07232 D34 -3.11077 -0.00018 0.00000 0.00926 0.00898 -3.10179 D35 -0.44488 -0.00089 0.00000 0.03597 0.03590 -0.40897 D36 1.66141 -0.00069 0.00000 0.04761 0.04743 1.70884 D37 -2.62770 -0.00063 0.00000 0.04805 0.04790 -2.57979 D38 2.98065 0.00037 0.00000 0.09206 0.09204 3.07269 D39 -1.19624 0.00058 0.00000 0.10369 0.10356 -1.09268 D40 0.79783 0.00064 0.00000 0.10414 0.10404 0.90187 D41 1.20030 -0.00024 0.00000 0.07042 0.07075 1.27106 D42 -2.97659 -0.00003 0.00000 0.08205 0.08228 -2.89431 D43 -0.98252 0.00003 0.00000 0.08249 0.08275 -0.89977 D44 0.99848 0.00006 0.00000 0.03267 0.03341 1.03189 D45 -3.03678 -0.00011 0.00000 0.02628 0.02639 -3.01038 D46 -1.00658 -0.00006 0.00000 0.02772 0.02826 -0.97831 D47 3.10848 0.00019 0.00000 0.03210 0.03273 3.14121 D48 -0.92678 0.00001 0.00000 0.02572 0.02571 -0.90107 D49 1.10342 0.00007 0.00000 0.02715 0.02758 1.13101 D50 -1.12894 0.00035 0.00000 0.02565 0.02674 -1.10220 D51 1.11899 0.00018 0.00000 0.01926 0.01972 1.13871 D52 -3.13399 0.00023 0.00000 0.02070 0.02159 -3.11240 D53 -0.10960 0.00011 0.00000 -0.04547 -0.04559 -0.15520 D54 -2.21199 -0.00010 0.00000 -0.05706 -0.05706 -2.26905 D55 2.06296 -0.00016 0.00000 -0.06031 -0.06035 2.00261 D56 1.98286 0.00019 0.00000 -0.05262 -0.05275 1.93011 D57 -0.11953 -0.00002 0.00000 -0.06421 -0.06421 -0.18374 D58 -2.12777 -0.00008 0.00000 -0.06746 -0.06751 -2.19527 D59 -2.27459 0.00023 0.00000 -0.05436 -0.05447 -2.32907 D60 1.90620 0.00002 0.00000 -0.06595 -0.06593 1.84027 D61 -0.10203 -0.00004 0.00000 -0.06919 -0.06923 -0.17126 D62 -0.01046 -0.00011 0.00000 -0.03528 -0.03525 -0.04571 D63 -1.67535 -0.00020 0.00000 -0.04442 -0.04382 -1.71917 D64 1.92719 0.00040 0.00000 -0.03164 -0.03118 1.89601 D65 1.89179 -0.00026 0.00000 -0.08571 -0.08696 1.80483 D66 0.22690 -0.00035 0.00000 -0.09485 -0.09553 0.13137 D67 -2.45374 0.00025 0.00000 -0.08207 -0.08289 -2.53663 D68 -2.02302 -0.00010 0.00000 0.00811 0.00806 -2.01496 D69 2.59527 -0.00018 0.00000 -0.00103 -0.00050 2.59477 D70 -0.08537 0.00041 0.00000 0.01175 0.01214 -0.07324 D71 -1.93676 -0.00011 0.00000 -0.02351 -0.02316 -1.95992 D72 0.14456 -0.00036 0.00000 -0.07593 -0.07615 0.06841 D73 2.58905 -0.00013 0.00000 0.01698 0.01662 2.60567 D74 1.89730 0.00070 0.00000 0.09643 0.09611 1.99341 D75 -0.00854 -0.00028 0.00000 0.05582 0.05586 0.04733 D76 -2.75198 0.00031 0.00000 0.07016 0.07033 -2.68165 D77 -0.14969 0.00018 0.00000 0.11050 0.11052 -0.03917 D78 1.92902 0.00037 0.00000 0.11487 0.11459 2.04361 D79 -2.22683 0.00020 0.00000 0.10144 0.10173 -2.12510 D80 0.09799 0.00009 0.00000 -0.10246 -0.10243 -0.00444 D81 -1.99815 -0.00003 0.00000 -0.09717 -0.09690 -2.09504 D82 2.17862 0.00003 0.00000 -0.09664 -0.09687 2.08175 Item Value Threshold Converged? Maximum Force 0.004150 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.208424 0.001800 NO RMS Displacement 0.051971 0.001200 NO Predicted change in Energy=-6.989159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751515 0.669428 1.513908 2 6 0 0.821420 -0.736825 1.502570 3 1 0 0.372598 -1.304454 2.313484 4 1 0 0.233697 1.175430 2.324324 5 6 0 1.026240 1.340505 0.331851 6 1 0 0.846706 2.412442 0.283202 7 6 0 1.198054 -1.385344 0.340600 8 1 0 1.110464 -2.469106 0.289101 9 6 0 2.106573 0.810257 -0.590833 10 6 0 2.118477 -0.743722 -0.674627 11 1 0 3.072814 1.158368 -0.202774 12 1 0 2.011859 1.253771 -1.589530 13 1 0 3.140619 -1.108361 -0.508654 14 1 0 1.857358 -1.088429 -1.684228 15 6 0 -0.695624 0.693201 -0.889270 16 6 0 -0.742075 -0.690518 -0.913478 17 1 0 -0.379668 1.315874 -1.715914 18 1 0 -0.380205 -1.357967 -1.681325 19 8 0 -1.802956 1.163158 -0.187085 20 8 0 -1.812148 -1.134969 -0.157186 21 6 0 -2.497334 0.025900 0.307709 22 1 0 -2.502384 0.033064 1.405659 23 1 0 -3.530900 0.025590 -0.070932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408035 0.000000 3 H 2.163125 1.086842 0.000000 4 H 1.086714 2.162734 2.483794 0.000000 5 C 1.386751 2.393289 3.368965 2.150657 0.000000 6 H 2.135837 3.377186 4.261707 2.464176 1.087957 7 C 2.407933 1.382970 2.140139 3.379750 2.731272 8 H 3.388125 2.134678 2.449283 4.265383 3.810781 9 C 2.507181 2.903002 3.989202 3.484130 1.516452 10 C 2.941984 2.534283 3.505899 4.028555 2.559294 11 H 2.928223 3.401283 4.437140 3.800934 2.123078 12 H 3.400185 3.865320 4.946232 4.299565 2.161174 13 H 3.599877 3.092207 3.957886 4.657432 3.342752 14 H 3.813270 3.369343 4.269998 4.881580 3.264208 15 C 2.805360 3.172900 3.922927 3.379848 2.207931 16 C 3.157921 2.878185 3.468818 3.862286 2.966958 17 H 3.482703 4.001852 4.864984 4.088944 2.484054 18 H 3.949764 3.459322 4.065474 4.779142 3.648659 19 O 3.108451 3.654069 4.132190 3.233463 2.881857 20 O 3.552572 3.138310 3.302431 3.959964 3.797839 21 C 3.524778 3.608818 3.745595 3.584227 3.760897 22 H 3.317308 3.413180 3.298276 3.104043 3.913267 23 H 4.611433 4.690402 4.763586 4.607773 4.760122 6 7 8 9 10 6 H 0.000000 7 C 3.814436 0.000000 8 H 4.888672 1.088515 0.000000 9 C 2.217702 2.552183 3.538466 0.000000 10 C 3.534999 1.513123 2.218516 1.556283 0.000000 11 H 2.600852 3.206314 4.153471 1.097903 2.179759 12 H 2.491431 3.369363 4.266331 1.096846 2.199635 13 H 4.276112 2.138109 2.570909 2.181078 1.097854 14 H 4.141051 2.150062 2.521537 2.205138 1.098317 15 C 2.590225 3.069030 3.827623 2.820475 3.167016 16 C 3.685733 2.412384 2.835749 3.235927 2.871000 17 H 2.589000 3.743666 4.535047 2.775401 3.401021 18 H 4.425004 2.565118 2.709114 3.474829 2.762996 19 O 2.966916 3.972326 4.680610 3.946134 4.387657 20 O 4.455062 3.061339 3.243570 4.396400 3.983796 21 C 4.108380 3.955829 4.386525 4.755897 4.781529 22 H 4.258844 4.103594 4.534339 5.082568 5.126729 23 H 4.998591 4.952080 5.281608 5.715514 5.733389 11 12 13 14 15 11 H 0.000000 12 H 1.748663 0.000000 13 H 2.288279 2.832324 0.000000 14 H 2.952988 2.349200 1.740440 0.000000 15 C 3.858598 2.852204 4.255262 3.213080 0.000000 16 C 4.298471 3.438235 3.926040 2.740337 1.384710 17 H 3.772802 2.395669 4.441488 3.284199 1.082077 18 H 4.521216 3.542819 3.719363 2.253741 2.221290 19 O 4.875797 4.065449 5.449967 4.550712 1.392877 20 O 5.396695 4.730826 4.965294 3.974833 2.263797 21 C 5.706980 5.043808 5.808573 4.916593 2.263671 22 H 5.910685 5.553348 6.067202 5.460083 2.994472 23 H 6.701462 5.876797 6.781343 5.733855 3.025586 16 17 18 19 20 16 C 0.000000 17 H 2.191084 0.000000 18 H 1.079828 2.674064 0.000000 19 O 2.255932 2.094370 3.257767 0.000000 20 O 1.383680 3.238559 2.103138 2.298340 0.000000 21 C 2.255102 3.200561 3.217698 1.421385 1.425913 22 H 3.000109 3.986946 3.996009 2.074402 2.069593 23 H 3.000039 3.781674 3.799273 2.072038 2.075680 21 22 23 21 C 0.000000 22 H 1.097984 0.000000 23 H 1.100740 1.799505 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 0.742898 0.613631 1.508237 2 6 0 0.839586 -0.789001 1.431848 3 1 0 0.413840 -1.401566 2.222247 4 1 0 0.227577 1.072038 2.348032 5 6 0 0.987096 1.342874 0.354266 6 1 0 0.786331 2.412142 0.357033 7 6 0 1.211271 -1.376629 0.236377 8 1 0 1.143727 -2.458471 0.136772 9 6 0 2.063562 0.876493 -0.606639 10 6 0 2.104022 -0.671554 -0.761324 11 1 0 3.028611 1.225769 -0.216666 12 1 0 1.945520 1.362818 -1.582665 13 1 0 3.135324 -1.022989 -0.626448 14 1 0 1.834580 -0.975293 -1.781835 15 6 0 -0.740002 0.717513 -0.870892 16 6 0 -0.760260 -0.664338 -0.957483 17 1 0 -0.448373 1.383131 -1.672637 18 1 0 -0.397111 -1.289016 -1.759934 19 8 0 -1.845581 1.133128 -0.132607 20 8 0 -1.810248 -1.163725 -0.207345 21 6 0 -2.510585 -0.038922 0.319506 22 1 0 -2.499447 -0.081594 1.416605 23 1 0 -3.549471 -0.042585 -0.044268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9359139 1.0010168 0.9334599 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1190904631 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= 225 RedAO= T EigKep= 1.09D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.013230 -0.000160 0.008086 Ang= 1.78 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=329173426. 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) = -500.507567293 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 -0.002998582 0.001244722 -0.000298673 2 6 0.002097535 -0.003129800 -0.002099207 3 1 0.001077950 -0.000271369 0.000489950 4 1 0.000873014 0.000352131 0.000148380 5 6 0.000734689 0.001353709 0.000055782 6 1 0.000298884 0.000389833 0.000313790 7 6 -0.001932525 0.000438487 0.001205293 8 1 -0.000522758 0.000307182 -0.000279628 9 6 0.000408414 -0.000399102 -0.000240040 10 6 -0.000305097 0.000262058 0.000584543 11 1 -0.000144304 -0.000086925 -0.000127697 12 1 -0.000128477 0.000073169 0.000016463 13 1 0.000211543 0.000209600 0.000621770 14 1 0.000337825 0.000103320 -0.000037659 15 6 -0.000571981 -0.003005703 -0.003962783 16 6 0.001709770 -0.000509967 0.001358736 17 1 0.000698006 0.000481715 0.000498208 18 1 -0.001019425 0.000192508 0.000571821 19 8 -0.001271211 0.001049692 0.002382796 20 8 0.000979959 0.000349288 -0.001195058 21 6 -0.000596031 0.000628633 0.001234195 22 1 0.000187084 -0.000101540 -0.000708931 23 1 -0.000124282 0.000068360 -0.000532050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003962783 RMS 0.001130654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002368103 RMS 0.000451505 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 --- -0.03435 0.00140 0.00237 0.00262 0.00631 Eigenvalues --- 0.01405 0.01557 0.01761 0.01844 0.02539 Eigenvalues --- 0.02634 0.02717 0.03173 0.03509 0.03761 Eigenvalues --- 0.03915 0.03996 0.04293 0.04532 0.04665 Eigenvalues --- 0.04999 0.06311 0.06919 0.07215 0.07467 Eigenvalues --- 0.07706 0.07744 0.08308 0.08537 0.09598 Eigenvalues --- 0.09793 0.10131 0.10313 0.10815 0.11185 Eigenvalues --- 0.11356 0.12816 0.15258 0.17485 0.18443 Eigenvalues --- 0.23645 0.24705 0.25074 0.25822 0.27266 Eigenvalues --- 0.28625 0.29096 0.29362 0.30260 0.30662 Eigenvalues --- 0.31487 0.31635 0.32659 0.32724 0.33827 Eigenvalues --- 0.34788 0.35534 0.35612 0.36394 0.36457 Eigenvalues --- 0.36580 0.38126 0.49703 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D76 1 0.57160 0.56037 0.16784 -0.15991 -0.12728 D73 D9 D15 D12 D35 1 0.12600 0.12446 -0.12428 -0.12171 0.12033 RFO step: Lambda0=3.772794073D-06 Lambda=-6.56842356D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02781178 RMS(Int)= 0.00072605 Iteration 2 RMS(Cart)= 0.00089394 RMS(Int)= 0.00024117 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00024117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66080 0.00221 0.00000 0.00300 0.00279 2.66359 R2 2.05359 -0.00014 0.00000 -0.00030 -0.00030 2.05329 R3 2.62058 0.00022 0.00000 -0.00190 -0.00192 2.61866 R4 2.05383 0.00006 0.00000 -0.00020 -0.00020 2.05364 R5 2.61343 -0.00237 0.00000 -0.00372 -0.00390 2.60953 R6 2.05594 0.00032 0.00000 0.00015 0.00015 2.05609 R7 2.86568 0.00003 0.00000 -0.00112 -0.00098 2.86470 R8 4.17238 0.00071 0.00000 0.07831 0.07830 4.25069 R9 2.05699 -0.00025 0.00000 -0.00038 -0.00038 2.05662 R10 2.85939 -0.00007 0.00000 0.00244 0.00258 2.86197 R11 4.55874 -0.00022 0.00000 -0.11362 -0.11371 4.44504 R12 2.94095 -0.00017 0.00000 -0.00119 -0.00083 2.94011 R13 2.07474 -0.00020 0.00000 -0.00006 -0.00006 2.07467 R14 2.07274 0.00002 0.00000 -0.00021 -0.00021 2.07253 R15 2.07464 0.00022 0.00000 0.00012 0.00012 2.07476 R16 2.07552 -0.00008 0.00000 -0.00001 -0.00001 2.07550 R17 2.61672 -0.00039 0.00000 -0.00575 -0.00574 2.61099 R18 2.04483 0.00010 0.00000 -0.00140 -0.00140 2.04343 R19 2.63216 0.00236 0.00000 0.00340 0.00341 2.63557 R20 2.04058 -0.00087 0.00000 -0.00086 -0.00086 2.03972 R21 2.61478 -0.00096 0.00000 0.00118 0.00129 2.61606 R22 2.68603 -0.00034 0.00000 -0.00026 -0.00042 2.68561 R23 2.69458 0.00075 0.00000 -0.00156 -0.00167 2.69291 R24 2.07489 -0.00071 0.00000 -0.00186 -0.00186 2.07303 R25 2.08010 0.00030 0.00000 0.00288 0.00288 2.08297 A1 2.08828 0.00043 0.00000 0.00497 0.00452 2.09281 A2 2.05625 -0.00030 0.00000 0.00534 0.00512 2.06137 A3 2.09988 0.00004 0.00000 0.00261 0.00218 2.10206 A4 2.08875 -0.00001 0.00000 0.00060 0.00061 2.08936 A5 2.08131 0.00027 0.00000 -0.00372 -0.00374 2.07757 A6 2.08799 -0.00025 0.00000 0.00356 0.00357 2.09156 A7 2.07398 0.00013 0.00000 0.00367 0.00350 2.07749 A8 2.08353 -0.00035 0.00000 -0.00118 -0.00146 2.08207 A9 1.74676 -0.00010 0.00000 -0.02091 -0.02074 1.72602 A10 2.02069 0.00014 0.00000 0.00810 0.00827 2.02896 A11 1.70665 0.00041 0.00000 0.00738 0.00742 1.71406 A12 1.68762 -0.00014 0.00000 -0.00778 -0.00803 1.67958 A13 2.07684 -0.00009 0.00000 -0.00045 -0.00062 2.07622 A14 2.13004 -0.00033 0.00000 -0.00805 -0.00854 2.12151 A15 1.65358 0.00053 0.00000 0.01823 0.01846 1.67204 A16 2.02572 0.00030 0.00000 -0.00188 -0.00178 2.02394 A17 1.76956 -0.00006 0.00000 -0.00770 -0.00769 1.76187 A18 1.58908 -0.00018 0.00000 0.01909 0.01902 1.60810 A19 1.96856 -0.00014 0.00000 -0.00040 -0.00042 1.96813 A20 1.87659 0.00002 0.00000 -0.00043 -0.00042 1.87616 A21 1.92954 0.00001 0.00000 0.00077 0.00078 1.93032 A22 1.90593 0.00003 0.00000 -0.00212 -0.00215 1.90379 A23 1.93413 0.00009 0.00000 0.00217 0.00221 1.93634 A24 1.84379 -0.00001 0.00000 -0.00012 -0.00012 1.84367 A25 1.96344 0.00061 0.00000 0.00106 0.00102 1.96446 A26 1.90083 -0.00034 0.00000 -0.00380 -0.00379 1.89704 A27 1.91670 0.00006 0.00000 0.00339 0.00341 1.92011 A28 1.90777 -0.00015 0.00000 -0.00174 -0.00174 1.90602 A29 1.94020 -0.00041 0.00000 -0.00208 -0.00206 1.93814 A30 1.82976 0.00020 0.00000 0.00319 0.00319 1.83295 A31 1.90582 0.00006 0.00000 -0.02008 -0.02016 1.88566 A32 1.59689 -0.00046 0.00000 -0.01180 -0.01140 1.58549 A33 1.81548 -0.00039 0.00000 -0.02616 -0.02606 1.78943 A34 2.17909 0.00041 0.00000 0.02156 0.02101 2.20010 A35 1.89579 0.00012 0.00000 0.00822 0.00746 1.90325 A36 2.00766 -0.00003 0.00000 0.00769 0.00710 2.01476 A37 1.82529 0.00026 0.00000 0.02461 0.02437 1.84966 A38 1.49283 0.00004 0.00000 0.01156 0.01166 1.50449 A39 1.81863 0.00015 0.00000 -0.00233 -0.00200 1.81663 A40 2.23808 0.00004 0.00000 -0.00529 -0.00582 2.23225 A41 1.91492 -0.00010 0.00000 -0.00615 -0.00631 1.90861 A42 2.03676 -0.00015 0.00000 -0.00494 -0.00502 2.03175 A43 1.86911 -0.00054 0.00000 -0.00336 -0.00464 1.86447 A44 1.86326 0.00074 0.00000 0.00434 0.00324 1.86651 A45 1.87879 -0.00018 0.00000 0.00022 -0.00086 1.87792 A46 1.92317 0.00015 0.00000 -0.00318 -0.00299 1.92018 A47 1.91685 -0.00020 0.00000 0.00081 0.00116 1.91801 A48 1.91086 -0.00020 0.00000 0.00009 0.00047 1.91133 A49 1.91646 0.00011 0.00000 0.00036 0.00052 1.91698 A50 1.91735 0.00032 0.00000 0.00166 0.00165 1.91900 D1 -0.01916 0.00004 0.00000 -0.00260 -0.00258 -0.02174 D2 2.88263 0.00001 0.00000 -0.00003 -0.00004 2.88259 D3 -2.86630 -0.00059 0.00000 -0.05081 -0.05086 -2.91716 D4 0.03549 -0.00061 0.00000 -0.04824 -0.04832 -0.01283 D5 2.99794 0.00040 0.00000 0.00082 0.00080 2.99874 D6 -0.63958 0.00027 0.00000 0.02639 0.02639 -0.61319 D7 1.16941 -0.00007 0.00000 0.00373 0.00365 1.17306 D8 0.15284 -0.00030 0.00000 -0.04814 -0.04816 0.10468 D9 2.79850 -0.00043 0.00000 -0.02257 -0.02257 2.77593 D10 -1.67569 -0.00077 0.00000 -0.04524 -0.04531 -1.72100 D11 -2.98590 0.00035 0.00000 0.00837 0.00837 -2.97753 D12 0.50534 0.00066 0.00000 0.04335 0.04326 0.54860 D13 -1.13911 0.00058 0.00000 0.01018 0.01032 -1.12878 D14 -0.08400 0.00037 0.00000 0.01052 0.01050 -0.07350 D15 -2.87595 0.00067 0.00000 0.04550 0.04539 -2.83056 D16 1.76279 0.00059 0.00000 0.01234 0.01245 1.77524 D17 0.67775 -0.00006 0.00000 0.00023 0.00022 0.67797 D18 -1.42445 -0.00003 0.00000 0.00341 0.00344 -1.42101 D19 2.85413 -0.00003 0.00000 0.00339 0.00342 2.85755 D20 -2.94514 -0.00018 0.00000 0.02392 0.02390 -2.92124 D21 1.23585 -0.00015 0.00000 0.02710 0.02712 1.26296 D22 -0.76876 -0.00016 0.00000 0.02708 0.02710 -0.74167 D23 -1.16471 0.00024 0.00000 0.03006 0.02993 -1.13477 D24 3.01628 0.00027 0.00000 0.03323 0.03315 3.04943 D25 1.01167 0.00026 0.00000 0.03322 0.03313 1.04480 D26 -0.96052 0.00034 0.00000 0.02392 0.02355 -0.93696 D27 3.09024 0.00009 0.00000 0.01172 0.01150 3.10174 D28 1.06077 0.00031 0.00000 0.01113 0.01088 1.07166 D29 -3.07657 0.00011 0.00000 0.02351 0.02331 -3.05326 D30 0.97418 -0.00014 0.00000 0.01131 0.01126 0.98544 D31 -1.05528 0.00008 0.00000 0.01072 0.01064 -1.04464 D32 1.16011 -0.00008 0.00000 0.01534 0.01506 1.17517 D33 -1.07232 -0.00034 0.00000 0.00315 0.00301 -1.06931 D34 -3.10179 -0.00012 0.00000 0.00256 0.00239 -3.09940 D35 -0.40897 -0.00049 0.00000 -0.01496 -0.01490 -0.42387 D36 1.70884 -0.00052 0.00000 -0.01911 -0.01906 1.68979 D37 -2.57979 -0.00043 0.00000 -0.01556 -0.01551 -2.59531 D38 3.07269 -0.00013 0.00000 0.01874 0.01873 3.09143 D39 -1.09268 -0.00015 0.00000 0.01460 0.01458 -1.07810 D40 0.90187 -0.00007 0.00000 0.01815 0.01812 0.91999 D41 1.27106 -0.00001 0.00000 0.01795 0.01796 1.28901 D42 -2.89431 -0.00004 0.00000 0.01381 0.01380 -2.88051 D43 -0.89977 0.00005 0.00000 0.01736 0.01735 -0.88242 D44 1.03189 0.00008 0.00000 0.02030 0.02049 1.05238 D45 -3.01038 0.00016 0.00000 0.02055 0.02083 -2.98955 D46 -0.97831 0.00002 0.00000 0.01818 0.01843 -0.95988 D47 3.14121 0.00013 0.00000 0.02335 0.02338 -3.11860 D48 -0.90107 0.00021 0.00000 0.02360 0.02372 -0.87735 D49 1.13101 0.00007 0.00000 0.02123 0.02132 1.15232 D50 -1.10220 0.00039 0.00000 0.02496 0.02501 -1.07719 D51 1.13871 0.00047 0.00000 0.02521 0.02536 1.16407 D52 -3.11240 0.00033 0.00000 0.02284 0.02295 -3.08945 D53 -0.15520 -0.00003 0.00000 -0.00631 -0.00630 -0.16150 D54 -2.26905 0.00010 0.00000 -0.00098 -0.00096 -2.27001 D55 2.00261 0.00018 0.00000 -0.00264 -0.00263 1.99997 D56 1.93011 -0.00006 0.00000 -0.00854 -0.00856 1.92155 D57 -0.18374 0.00006 0.00000 -0.00322 -0.00322 -0.18697 D58 -2.19527 0.00015 0.00000 -0.00488 -0.00489 -2.20016 D59 -2.32907 -0.00001 0.00000 -0.00870 -0.00872 -2.33778 D60 1.84027 0.00012 0.00000 -0.00338 -0.00338 1.83689 D61 -0.17126 0.00020 0.00000 -0.00504 -0.00505 -0.17631 D62 -0.04571 0.00001 0.00000 -0.02298 -0.02308 -0.06880 D63 -1.71917 -0.00027 0.00000 -0.05656 -0.05638 -1.77555 D64 1.89601 0.00027 0.00000 -0.01627 -0.01620 1.87981 D65 1.80483 -0.00033 0.00000 -0.04326 -0.04370 1.76114 D66 0.13137 -0.00061 0.00000 -0.07684 -0.07699 0.05438 D67 -2.53663 -0.00007 0.00000 -0.03654 -0.03681 -2.57344 D68 -2.01496 0.00037 0.00000 0.01380 0.01376 -2.00119 D69 2.59477 0.00009 0.00000 -0.01978 -0.01953 2.57524 D70 -0.07324 0.00064 0.00000 0.02051 0.02065 -0.05258 D71 -1.95992 -0.00050 0.00000 -0.03589 -0.03583 -1.99575 D72 0.06841 -0.00057 0.00000 -0.06827 -0.06836 0.00006 D73 2.60567 0.00023 0.00000 -0.01148 -0.01168 2.59399 D74 1.99341 -0.00008 0.00000 0.06003 0.05984 2.05325 D75 0.04733 -0.00041 0.00000 0.03566 0.03565 0.08298 D76 -2.68165 0.00001 0.00000 0.07081 0.07086 -2.61079 D77 -0.03917 0.00033 0.00000 0.08990 0.08964 0.05047 D78 2.04361 0.00007 0.00000 0.08832 0.08799 2.13160 D79 -2.12510 0.00042 0.00000 0.08886 0.08887 -2.03623 D80 -0.00444 0.00007 0.00000 -0.07725 -0.07741 -0.08185 D81 -2.09504 0.00011 0.00000 -0.07360 -0.07358 -2.16862 D82 2.08175 -0.00022 0.00000 -0.07593 -0.07623 2.00552 Item Value Threshold Converged? Maximum Force 0.002368 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.151386 0.001800 NO RMS Displacement 0.027826 0.001200 NO Predicted change in Energy=-3.675220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754584 0.670197 1.511301 2 6 0 0.833832 -0.737000 1.495711 3 1 0 0.417376 -1.309100 2.320492 4 1 0 0.260447 1.175901 2.336340 5 6 0 1.042756 1.353334 0.340599 6 1 0 0.857602 2.424534 0.295107 7 6 0 1.177483 -1.375963 0.320750 8 1 0 1.089050 -2.459228 0.264681 9 6 0 2.118233 0.818909 -0.584492 10 6 0 2.105976 -0.733401 -0.688551 11 1 0 3.088055 1.144201 -0.185810 12 1 0 2.037231 1.278992 -1.576755 13 1 0 3.122420 -1.114470 -0.524080 14 1 0 1.840840 -1.058610 -1.703552 15 6 0 -0.706245 0.672171 -0.899022 16 6 0 -0.732182 -0.709126 -0.879841 17 1 0 -0.382751 1.291265 -1.724467 18 1 0 -0.398288 -1.389275 -1.648578 19 8 0 -1.796166 1.157955 -0.177064 20 8 0 -1.789659 -1.137314 -0.095715 21 6 0 -2.511670 0.026112 0.299055 22 1 0 -2.582494 0.059652 1.393254 23 1 0 -3.521328 0.007555 -0.142790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409512 0.000000 3 H 2.164743 1.086737 0.000000 4 H 1.086553 2.166706 2.490001 0.000000 5 C 1.385735 2.397379 3.376334 2.150923 0.000000 6 H 2.137157 3.381909 4.270363 2.466234 1.088035 7 C 2.404791 1.380906 2.140374 3.378693 2.732692 8 H 3.385148 2.132285 2.449551 4.265268 3.813599 9 C 2.504795 2.897892 3.982495 3.479952 1.515934 10 C 2.938655 2.527719 3.498163 4.025094 2.558134 11 H 2.924030 3.383482 4.408261 3.789144 2.122284 12 H 3.398809 3.866839 4.950827 4.298826 2.161193 13 H 3.596450 3.075658 3.930233 4.649590 3.341067 14 H 3.808412 3.369389 4.275737 4.879693 3.260822 15 C 2.818453 3.176845 3.943758 3.414059 2.249366 16 C 3.135373 2.845421 3.453054 3.857779 2.982217 17 H 3.485606 3.995432 4.874812 4.113048 2.510064 18 H 3.944030 3.439496 4.052808 4.784729 3.681758 19 O 3.097549 3.647728 4.150171 3.247642 2.892339 20 O 3.510380 3.094445 3.276976 3.933038 3.796876 21 C 3.542993 3.634103 3.801093 3.627282 3.794363 22 H 3.394524 3.509478 3.425270 3.196519 3.990505 23 H 4.632336 4.712374 4.828533 4.670433 4.782850 6 7 8 9 10 6 H 0.000000 7 C 3.814021 0.000000 8 H 4.889338 1.088314 0.000000 9 C 2.222817 2.553807 3.539278 0.000000 10 C 3.535332 1.514488 2.218393 1.555842 0.000000 11 H 2.616381 3.202829 4.145319 1.097869 2.177755 12 H 2.491517 3.374682 4.273667 1.096734 2.200763 13 H 4.280772 2.136562 2.562247 2.179448 1.097917 14 H 4.134451 2.153730 2.529992 2.203251 1.098310 15 C 2.634831 3.038277 3.792486 2.845723 3.150956 16 C 3.705096 2.352214 2.773026 3.247613 2.844701 17 H 2.627062 3.705583 4.493229 2.788833 3.371374 18 H 4.460977 2.522199 2.649063 3.513009 2.761008 19 O 2.978196 3.938419 4.647970 3.950123 4.366413 20 O 4.455052 3.005716 3.188151 4.397423 3.961133 21 C 4.135752 3.946661 4.375303 4.779664 4.782770 22 H 4.316579 4.165175 4.593329 5.156044 5.190819 23 H 5.020814 4.920144 5.244677 5.714722 5.702055 11 12 13 14 15 11 H 0.000000 12 H 1.748465 0.000000 13 H 2.284120 2.830976 0.000000 14 H 2.951519 2.349261 1.742619 0.000000 15 C 3.889498 2.890366 4.241620 3.182847 0.000000 16 C 4.302408 3.479648 3.892149 2.724166 1.381674 17 H 3.799419 2.424517 4.417546 3.235229 1.081335 18 H 4.551130 3.613387 3.706130 2.264080 2.215002 19 O 4.884248 4.082734 5.429256 4.524504 1.394681 20 O 5.385677 4.762048 4.930774 3.971379 2.256839 21 C 5.730806 5.077487 5.807017 4.912372 2.261049 22 H 5.985384 5.625798 6.131947 5.514218 3.024900 23 H 6.706546 5.879659 6.748608 5.685555 2.989698 16 17 18 19 20 16 C 0.000000 17 H 2.199332 0.000000 18 H 1.079373 2.681660 0.000000 19 O 2.260962 2.099992 3.256961 0.000000 20 O 1.384361 3.245030 2.100186 2.296719 0.000000 21 C 2.257642 3.198054 3.203588 1.421163 1.425027 22 H 3.030121 4.009479 4.015332 2.071347 2.068416 23 H 2.972577 3.741695 3.737902 2.073832 2.076444 21 22 23 21 C 0.000000 22 H 1.097001 0.000000 23 H 1.102262 1.800988 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 0.740814 0.613986 1.502274 2 6 0 0.835804 -0.790274 1.426414 3 1 0 0.433559 -1.401526 2.229886 4 1 0 0.248722 1.078584 2.352328 5 6 0 1.010303 1.349281 0.359043 6 1 0 0.812643 2.419210 0.360589 7 6 0 1.175664 -1.374981 0.222456 8 1 0 1.098954 -2.455871 0.121354 9 6 0 2.083063 0.867006 -0.597332 10 6 0 2.087372 -0.679560 -0.766914 11 1 0 3.052829 1.186477 -0.193836 12 1 0 1.987604 1.367612 -1.568469 13 1 0 3.109547 -1.055336 -0.627730 14 1 0 1.816458 -0.964683 -1.792387 15 6 0 -0.742392 0.700699 -0.892775 16 6 0 -0.752542 -0.680384 -0.931870 17 1 0 -0.433636 1.357842 -1.694098 18 1 0 -0.418180 -1.323510 -1.731642 19 8 0 -1.830941 1.142790 -0.141275 20 8 0 -1.797745 -1.153633 -0.157246 21 6 0 -2.529135 -0.016434 0.292808 22 1 0 -2.590111 -0.029969 1.388030 23 1 0 -3.542602 -0.028106 -0.140471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9433565 1.0042237 0.9343061 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6307480911 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= 225 RedAO= T EigKep= 1.05D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003037 0.000644 0.003242 Ang= 0.51 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=329173426. 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) = -500.507955938 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 0.000093908 0.001050162 -0.000089857 2 6 0.000422048 -0.000282114 0.001503126 3 1 -0.000067938 -0.000078896 -0.000054342 4 1 0.000019944 -0.000018447 -0.000093819 5 6 -0.000161526 -0.000164085 0.000490512 6 1 0.000396408 0.000101818 0.000186166 7 6 0.000223083 -0.000091209 -0.001182578 8 1 -0.000240169 0.000035641 -0.000211612 9 6 -0.000065956 0.000067321 -0.000086959 10 6 -0.000218410 0.000110891 0.000045796 11 1 0.000001828 0.000106828 -0.000151587 12 1 -0.000147496 -0.000136641 -0.000068971 13 1 -0.000029978 0.000132937 0.000324256 14 1 0.000192027 -0.000174358 -0.000032777 15 6 -0.000433427 0.001175894 -0.001265287 16 6 0.000521146 -0.001442483 0.000147127 17 1 0.000322147 0.000129199 0.000233815 18 1 -0.000301807 0.000090626 -0.000335203 19 8 0.000370177 -0.000146544 0.000440317 20 8 -0.000692645 -0.000483290 0.000590961 21 6 -0.000416885 0.000075753 0.000524046 22 1 0.000169535 -0.000096035 -0.000546174 23 1 0.000043986 0.000037030 -0.000366957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001503126 RMS 0.000455913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001206162 RMS 0.000228228 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03434 0.00094 0.00201 0.00299 0.00631 Eigenvalues --- 0.01407 0.01554 0.01763 0.01843 0.02524 Eigenvalues --- 0.02640 0.02725 0.03162 0.03511 0.03756 Eigenvalues --- 0.03917 0.03996 0.04293 0.04538 0.04674 Eigenvalues --- 0.04991 0.06314 0.06919 0.07215 0.07457 Eigenvalues --- 0.07707 0.07740 0.08330 0.08540 0.09581 Eigenvalues --- 0.09782 0.10132 0.10314 0.10809 0.11301 Eigenvalues --- 0.11385 0.12808 0.15253 0.17490 0.18452 Eigenvalues --- 0.23525 0.24693 0.25024 0.25762 0.27262 Eigenvalues --- 0.28544 0.29018 0.29279 0.30259 0.30662 Eigenvalues --- 0.31486 0.31634 0.32658 0.32728 0.33826 Eigenvalues --- 0.34788 0.35534 0.35598 0.36393 0.36443 Eigenvalues --- 0.36580 0.38050 0.49686 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D76 1 -0.57128 -0.55988 -0.16769 0.16165 0.12697 D73 D9 D15 D12 D35 1 -0.12467 -0.12407 0.12362 0.12136 -0.11982 RFO step: Lambda0=1.060160491D-07 Lambda=-3.72334458D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03618395 RMS(Int)= 0.00123231 Iteration 2 RMS(Cart)= 0.00149131 RMS(Int)= 0.00041917 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00041917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66359 0.00071 0.00000 0.00054 0.00059 2.66418 R2 2.05329 -0.00009 0.00000 -0.00018 -0.00018 2.05311 R3 2.61866 -0.00019 0.00000 -0.00731 -0.00732 2.61134 R4 2.05364 0.00003 0.00000 -0.00097 -0.00097 2.05266 R5 2.60953 0.00116 0.00000 0.01190 0.01196 2.62149 R6 2.05609 0.00002 0.00000 -0.00057 -0.00057 2.05552 R7 2.86470 0.00001 0.00000 -0.00494 -0.00487 2.85983 R8 4.25069 0.00042 0.00000 0.10047 0.10039 4.35107 R9 2.05662 0.00000 0.00000 0.00077 0.00077 2.05739 R10 2.86197 -0.00020 0.00000 0.00219 0.00229 2.86426 R11 4.44504 0.00020 0.00000 -0.13387 -0.13394 4.31110 R12 2.94011 0.00002 0.00000 -0.00043 -0.00023 2.93989 R13 2.07467 -0.00002 0.00000 0.00083 0.00083 2.07550 R14 2.07253 0.00002 0.00000 0.00027 0.00027 2.07279 R15 2.07476 -0.00003 0.00000 -0.00091 -0.00091 2.07385 R16 2.07550 0.00004 0.00000 -0.00016 -0.00016 2.07534 R17 2.61099 0.00121 0.00000 0.00721 0.00719 2.61818 R18 2.04343 -0.00001 0.00000 -0.00108 -0.00108 2.04235 R19 2.63557 -0.00010 0.00000 -0.01333 -0.01339 2.62218 R20 2.03972 0.00009 0.00000 0.00246 0.00246 2.04218 R21 2.61606 0.00079 0.00000 0.01407 0.01428 2.63034 R22 2.68561 0.00025 0.00000 0.00352 0.00321 2.68882 R23 2.69291 0.00013 0.00000 -0.00756 -0.00764 2.68527 R24 2.07303 -0.00056 0.00000 -0.00176 -0.00176 2.07127 R25 2.08297 0.00011 0.00000 0.00310 0.00310 2.08608 A1 2.09281 0.00001 0.00000 -0.00277 -0.00282 2.08999 A2 2.06137 0.00002 0.00000 0.00501 0.00513 2.06650 A3 2.10206 -0.00003 0.00000 -0.00283 -0.00290 2.09916 A4 2.08936 0.00022 0.00000 0.00441 0.00426 2.09362 A5 2.07757 -0.00028 0.00000 -0.00915 -0.00903 2.06854 A6 2.09156 0.00004 0.00000 0.00049 0.00034 2.09190 A7 2.07749 -0.00015 0.00000 0.00155 0.00134 2.07883 A8 2.08207 0.00013 0.00000 0.01631 0.01555 2.09762 A9 1.72602 0.00038 0.00000 -0.02360 -0.02318 1.70283 A10 2.02896 -0.00003 0.00000 0.00018 0.00022 2.02918 A11 1.71406 0.00017 0.00000 0.00840 0.00834 1.72240 A12 1.67958 -0.00045 0.00000 -0.02390 -0.02387 1.65571 A13 2.07622 0.00003 0.00000 -0.00376 -0.00399 2.07223 A14 2.12151 -0.00017 0.00000 -0.00802 -0.00895 2.11256 A15 1.67204 0.00045 0.00000 0.01904 0.01933 1.69138 A16 2.02394 0.00010 0.00000 -0.00445 -0.00444 2.01950 A17 1.76187 -0.00026 0.00000 -0.00863 -0.00861 1.75326 A18 1.60810 -0.00012 0.00000 0.03256 0.03254 1.64064 A19 1.96813 0.00008 0.00000 0.00084 0.00039 1.96853 A20 1.87616 -0.00010 0.00000 0.00717 0.00732 1.88349 A21 1.93032 0.00008 0.00000 -0.00418 -0.00406 1.92626 A22 1.90379 0.00001 0.00000 -0.00079 -0.00072 1.90307 A23 1.93634 -0.00009 0.00000 -0.00060 -0.00043 1.93591 A24 1.84367 0.00002 0.00000 -0.00233 -0.00239 1.84127 A25 1.96446 0.00017 0.00000 0.00259 0.00216 1.96662 A26 1.89704 -0.00006 0.00000 -0.00960 -0.00951 1.88753 A27 1.92011 -0.00011 0.00000 0.00281 0.00296 1.92307 A28 1.90602 -0.00013 0.00000 -0.00129 -0.00117 1.90485 A29 1.93814 0.00006 0.00000 0.00099 0.00110 1.93924 A30 1.83295 0.00006 0.00000 0.00428 0.00422 1.83717 A31 1.88566 0.00021 0.00000 -0.02410 -0.02418 1.86148 A32 1.58549 -0.00029 0.00000 -0.01544 -0.01519 1.57030 A33 1.78943 0.00003 0.00000 -0.01781 -0.01744 1.77199 A34 2.20010 0.00018 0.00000 0.01358 0.01300 2.21311 A35 1.90325 -0.00026 0.00000 0.00483 0.00362 1.90687 A36 2.01476 0.00014 0.00000 0.01663 0.01641 2.03117 A37 1.84966 -0.00040 0.00000 0.02405 0.02390 1.87355 A38 1.50449 0.00023 0.00000 0.02713 0.02742 1.53190 A39 1.81663 0.00039 0.00000 -0.00855 -0.00800 1.80863 A40 2.23225 -0.00010 0.00000 -0.01381 -0.01453 2.21773 A41 1.90861 0.00001 0.00000 -0.00813 -0.00869 1.89992 A42 2.03175 -0.00001 0.00000 -0.00077 -0.00086 2.03089 A43 1.86447 0.00023 0.00000 -0.00104 -0.00389 1.86058 A44 1.86651 -0.00030 0.00000 -0.00366 -0.00581 1.86070 A45 1.87792 0.00031 0.00000 0.00020 -0.00197 1.87595 A46 1.92018 -0.00007 0.00000 -0.00712 -0.00649 1.91369 A47 1.91801 -0.00019 0.00000 -0.00010 0.00035 1.91836 A48 1.91133 -0.00024 0.00000 0.00188 0.00235 1.91368 A49 1.91698 -0.00006 0.00000 0.00381 0.00442 1.92139 A50 1.91900 0.00025 0.00000 0.00132 0.00127 1.92027 D1 -0.02174 0.00001 0.00000 -0.00173 -0.00172 -0.02347 D2 2.88259 -0.00009 0.00000 -0.02176 -0.02171 2.86087 D3 -2.91716 0.00002 0.00000 0.00133 0.00131 -2.91586 D4 -0.01283 -0.00008 0.00000 -0.01869 -0.01869 -0.03152 D5 2.99874 0.00016 0.00000 -0.01601 -0.01597 2.98277 D6 -0.61319 0.00003 0.00000 0.02604 0.02627 -0.58692 D7 1.17306 -0.00023 0.00000 -0.01193 -0.01203 1.16103 D8 0.10468 0.00016 0.00000 -0.01294 -0.01294 0.09174 D9 2.77593 0.00003 0.00000 0.02911 0.02930 2.80523 D10 -1.72100 -0.00023 0.00000 -0.00886 -0.00900 -1.73000 D11 -2.97753 0.00001 0.00000 -0.01684 -0.01691 -2.99444 D12 0.54860 0.00010 0.00000 0.03277 0.03259 0.58119 D13 -1.12878 -0.00001 0.00000 -0.01644 -0.01642 -1.14521 D14 -0.07350 -0.00007 0.00000 -0.03635 -0.03634 -0.10984 D15 -2.83056 0.00002 0.00000 0.01326 0.01317 -2.81739 D16 1.77524 -0.00009 0.00000 -0.03595 -0.03585 1.73939 D17 0.67797 0.00006 0.00000 -0.05138 -0.05150 0.62648 D18 -1.42101 0.00006 0.00000 -0.05571 -0.05578 -1.47679 D19 2.85755 0.00006 0.00000 -0.05478 -0.05490 2.80265 D20 -2.92124 -0.00010 0.00000 -0.01027 -0.01027 -2.93151 D21 1.26296 -0.00010 0.00000 -0.01460 -0.01456 1.24841 D22 -0.74167 -0.00011 0.00000 -0.01366 -0.01368 -0.75534 D23 -1.13477 -0.00015 0.00000 -0.01332 -0.01333 -1.14810 D24 3.04943 -0.00015 0.00000 -0.01765 -0.01761 3.03182 D25 1.04480 -0.00015 0.00000 -0.01672 -0.01673 1.02807 D26 -0.93696 0.00002 0.00000 -0.00355 -0.00359 -0.94056 D27 3.10174 -0.00011 0.00000 -0.00499 -0.00521 3.09653 D28 1.07166 -0.00018 0.00000 -0.01597 -0.01641 1.05524 D29 -3.05326 0.00003 0.00000 -0.00122 -0.00110 -3.05436 D30 0.98544 -0.00010 0.00000 -0.00266 -0.00271 0.98273 D31 -1.04464 -0.00017 0.00000 -0.01363 -0.01392 -1.05856 D32 1.17517 0.00012 0.00000 0.00219 0.00232 1.17749 D33 -1.06931 -0.00001 0.00000 0.00075 0.00071 -1.06860 D34 -3.09940 -0.00008 0.00000 -0.01022 -0.01049 -3.10989 D35 -0.42387 -0.00016 0.00000 -0.05757 -0.05754 -0.48141 D36 1.68979 -0.00025 0.00000 -0.06414 -0.06414 1.62565 D37 -2.59531 -0.00028 0.00000 -0.06286 -0.06280 -2.65811 D38 3.09143 -0.00006 0.00000 -0.00953 -0.00957 3.08185 D39 -1.07810 -0.00015 0.00000 -0.01610 -0.01618 -1.09428 D40 0.91999 -0.00018 0.00000 -0.01482 -0.01484 0.90516 D41 1.28901 0.00028 0.00000 -0.01574 -0.01575 1.27326 D42 -2.88051 0.00018 0.00000 -0.02231 -0.02235 -2.90287 D43 -0.88242 0.00016 0.00000 -0.02103 -0.02101 -0.90343 D44 1.05238 -0.00003 0.00000 0.00431 0.00421 1.05659 D45 -2.98955 -0.00012 0.00000 0.00172 0.00222 -2.98733 D46 -0.95988 -0.00005 0.00000 0.00720 0.00766 -0.95222 D47 -3.11860 0.00007 0.00000 0.00382 0.00349 -3.11511 D48 -0.87735 -0.00002 0.00000 0.00122 0.00150 -0.87584 D49 1.15232 0.00005 0.00000 0.00671 0.00695 1.15927 D50 -1.07719 0.00011 0.00000 0.00571 0.00536 -1.07182 D51 1.16407 0.00002 0.00000 0.00312 0.00338 1.16744 D52 -3.08945 0.00009 0.00000 0.00860 0.00882 -3.08063 D53 -0.16150 0.00014 0.00000 0.06382 0.06377 -0.09772 D54 -2.27001 0.00019 0.00000 0.07516 0.07518 -2.19483 D55 1.99997 0.00016 0.00000 0.07018 0.07012 2.07010 D56 1.92155 0.00007 0.00000 0.07282 0.07274 1.99430 D57 -0.18697 0.00012 0.00000 0.08416 0.08415 -0.10282 D58 -2.20016 0.00010 0.00000 0.07917 0.07909 -2.12107 D59 -2.33778 0.00004 0.00000 0.06918 0.06917 -2.26861 D60 1.83689 0.00009 0.00000 0.08052 0.08058 1.91746 D61 -0.17631 0.00007 0.00000 0.07553 0.07552 -0.10079 D62 -0.06880 -0.00013 0.00000 0.00158 0.00160 -0.06719 D63 -1.77555 -0.00008 0.00000 -0.04881 -0.04841 -1.82396 D64 1.87981 0.00012 0.00000 -0.00007 0.00012 1.87993 D65 1.76114 -0.00026 0.00000 -0.03223 -0.03247 1.72866 D66 0.05438 -0.00020 0.00000 -0.08262 -0.08248 -0.02810 D67 -2.57344 0.00000 0.00000 -0.03389 -0.03395 -2.60739 D68 -2.00119 -0.00014 0.00000 0.03182 0.03172 -1.96948 D69 2.57524 -0.00009 0.00000 -0.01857 -0.01829 2.55694 D70 -0.05258 0.00012 0.00000 0.03017 0.03023 -0.02235 D71 -1.99575 -0.00033 0.00000 -0.06400 -0.06363 -2.05938 D72 0.00006 -0.00018 0.00000 -0.09786 -0.09767 -0.09761 D73 2.59399 -0.00005 0.00000 -0.04202 -0.04172 2.55226 D74 2.05325 -0.00027 0.00000 0.07000 0.06980 2.12305 D75 0.08298 -0.00001 0.00000 0.05017 0.05012 0.13310 D76 -2.61079 0.00020 0.00000 0.09663 0.09701 -2.51378 D77 0.05047 0.00020 0.00000 0.12777 0.12791 0.17838 D78 2.13160 0.00006 0.00000 0.12612 0.12591 2.25751 D79 -2.03623 0.00020 0.00000 0.12311 0.12356 -1.91268 D80 -0.08185 -0.00012 0.00000 -0.11010 -0.10989 -0.19174 D81 -2.16862 -0.00008 0.00000 -0.10273 -0.10226 -2.27088 D82 2.00552 -0.00020 0.00000 -0.10794 -0.10813 1.89738 Item Value Threshold Converged? Maximum Force 0.001206 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.212368 0.001800 NO RMS Displacement 0.036225 0.001200 NO Predicted change in Energy=-2.323407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785606 0.676742 1.520290 2 6 0 0.836148 -0.731949 1.494961 3 1 0 0.408056 -1.304823 2.312538 4 1 0 0.298383 1.183880 2.348431 5 6 0 1.086272 1.366183 0.361061 6 1 0 0.907997 2.438489 0.321811 7 6 0 1.147868 -1.362122 0.299081 8 1 0 1.052765 -2.444953 0.237822 9 6 0 2.122098 0.823931 -0.599809 10 6 0 2.104067 -0.728956 -0.691944 11 1 0 3.110791 1.150638 -0.250487 12 1 0 1.997204 1.276555 -1.591105 13 1 0 3.111610 -1.113232 -0.488101 14 1 0 1.868459 -1.061985 -1.711588 15 6 0 -0.719982 0.667567 -0.884267 16 6 0 -0.717433 -0.717360 -0.845220 17 1 0 -0.395847 1.292737 -1.704118 18 1 0 -0.414645 -1.390681 -1.634405 19 8 0 -1.780203 1.144760 -0.126877 20 8 0 -1.764261 -1.146486 -0.034393 21 6 0 -2.528584 0.007542 0.286887 22 1 0 -2.694874 0.049769 1.369447 23 1 0 -3.496393 -0.018954 -0.243441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409825 0.000000 3 H 2.167210 1.086222 0.000000 4 H 1.086459 2.165180 2.491377 0.000000 5 C 1.381861 2.398010 3.376760 2.145610 0.000000 6 H 2.134264 3.381290 4.269112 2.460256 1.087732 7 C 2.404070 1.387233 2.145836 3.376919 2.729704 8 H 3.385421 2.135815 2.453568 4.265230 3.813275 9 C 2.510517 2.909037 3.993908 3.485343 1.513356 10 C 2.933991 2.527881 3.497855 4.020362 2.556234 11 H 2.960863 3.429975 4.461296 3.829506 2.125824 12 H 3.392422 3.860822 4.942402 4.291215 2.156104 13 H 3.556393 3.042308 3.897370 4.608349 3.312185 14 H 3.826326 3.384752 4.287812 4.898244 3.286897 15 C 2.837036 3.168740 3.922035 3.428408 2.302490 16 C 3.130221 2.808963 3.403421 3.853051 3.008258 17 H 3.488852 3.981366 4.850474 4.113023 2.543037 18 H 3.958148 3.433852 4.032687 4.795806 3.719534 19 O 3.084733 3.605231 4.091415 3.232523 2.916126 20 O 3.499003 3.045142 3.201893 3.919561 3.820396 21 C 3.599024 3.650714 3.801239 3.691271 3.862459 22 H 3.539717 3.618695 3.514614 3.347269 4.128784 23 H 4.682975 4.722427 4.840579 4.750256 4.825437 6 7 8 9 10 6 H 0.000000 7 C 3.808241 0.000000 8 H 4.886309 1.088724 0.000000 9 C 2.220410 2.556552 3.539873 0.000000 10 C 3.534259 1.515700 2.216833 1.555722 0.000000 11 H 2.615031 3.235592 4.171593 1.098306 2.177441 12 H 2.489119 3.355115 4.252830 1.096875 2.200451 13 H 4.257533 2.130231 2.557203 2.178121 1.097435 14 H 4.160591 2.156878 2.525500 2.203875 1.098223 15 C 2.690929 3.001469 3.753598 2.860557 3.156345 16 C 3.736759 2.281335 2.700215 3.240177 2.825684 17 H 2.667797 3.666625 4.454204 2.789144 3.370654 18 H 4.498744 2.486087 2.601925 3.522777 2.769480 19 O 3.016865 3.878079 4.587456 3.943926 4.349444 20 O 4.485519 2.939081 3.113800 4.393862 3.945968 21 C 4.209609 3.923319 4.340876 4.804328 4.791868 22 H 4.447944 4.231523 4.642092 5.261228 5.280680 23 H 5.075153 4.864935 5.178024 5.692530 5.663074 11 12 13 14 15 11 H 0.000000 12 H 1.747337 0.000000 13 H 2.276305 2.858251 0.000000 14 H 2.928123 2.345179 1.744984 0.000000 15 C 3.912781 2.872905 4.243735 3.221155 0.000000 16 C 4.300979 3.449826 3.865983 2.748854 1.385480 17 H 3.798650 2.395773 4.423758 3.266781 1.080766 18 H 4.560945 3.596253 3.718261 2.307934 2.211860 19 O 4.892559 4.053411 5.399893 4.549040 1.387596 20 O 5.393478 4.737415 4.897047 4.002096 2.259114 21 C 5.779099 5.061621 5.802459 4.946896 2.253503 22 H 6.127140 5.682031 6.206312 5.617186 3.059592 23 H 6.709909 5.802943 6.702463 5.659064 2.930943 16 17 18 19 20 16 C 0.000000 17 H 2.209437 0.000000 18 H 1.080674 2.684389 0.000000 19 O 2.261191 2.103812 3.250515 0.000000 20 O 1.391918 3.257353 2.107399 2.293167 0.000000 21 C 2.255530 3.188164 3.180429 1.422863 1.420983 22 H 3.066514 4.034513 4.037012 2.067514 2.065874 23 H 2.927888 3.669808 3.648779 2.076806 2.077333 21 22 23 21 C 0.000000 22 H 1.096071 0.000000 23 H 1.103904 1.802377 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 0.762693 0.641738 1.493649 2 6 0 0.808654 -0.766243 1.438099 3 1 0 0.378944 -1.355128 2.243358 4 1 0 0.277362 1.132574 2.332652 5 6 0 1.065255 1.354904 0.349363 6 1 0 0.890451 2.428376 0.333183 7 6 0 1.117975 -1.371630 0.228867 8 1 0 1.019340 -2.452584 0.144434 9 6 0 2.099033 0.830031 -0.623291 10 6 0 2.075934 -0.720456 -0.748699 11 1 0 3.088884 1.145966 -0.267402 12 1 0 1.975318 1.304212 -1.604607 13 1 0 3.082284 -1.112277 -0.553510 14 1 0 1.838947 -1.030777 -1.775165 15 6 0 -0.743623 0.689011 -0.910005 16 6 0 -0.745559 -0.696436 -0.900667 17 1 0 -0.417701 1.330566 -1.716377 18 1 0 -0.445189 -1.353655 -1.704220 19 8 0 -1.802067 1.153283 -0.142170 20 8 0 -1.793536 -1.139459 -0.098850 21 6 0 -2.554014 0.009884 0.247382 22 1 0 -2.719849 0.029422 1.330659 23 1 0 -3.522060 -0.002098 -0.283040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9505781 1.0061496 0.9345557 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.0089987870 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.010592 0.001136 0.006642 Ang= 1.44 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=329173426. 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) = -500.508135514 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -0.000744631 -0.001317466 0.001007216 2 6 0.001067249 -0.001004026 -0.001627661 3 1 0.000113668 0.000071938 0.000159167 4 1 0.000437749 0.000159558 0.000244369 5 6 -0.000876889 0.000962368 -0.002008500 6 1 0.000379996 0.000279631 0.000185366 7 6 -0.000433574 0.001294567 0.001728771 8 1 -0.000492228 0.000220868 -0.000242622 9 6 0.000472054 0.000070566 -0.000298059 10 6 0.000080372 -0.000486019 0.000852076 11 1 -0.000172576 0.000196284 -0.000092852 12 1 0.000001273 0.000005596 -0.000003651 13 1 0.000166391 -0.000044164 -0.000138806 14 1 -0.000098563 -0.000160698 0.000185592 15 6 0.002067444 -0.001905362 -0.000197866 16 6 0.000080424 -0.000047889 0.000008969 17 1 -0.000061607 0.000203662 0.000086754 18 1 -0.000269017 0.000176589 -0.000398928 19 8 -0.002333547 0.000741067 0.001373805 20 8 0.000558825 0.000054855 -0.000446482 21 6 -0.000485009 0.000572258 0.000705196 22 1 0.000249201 -0.000078243 -0.000632786 23 1 0.000292992 0.000034059 -0.000449070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002333547 RMS 0.000757314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002392733 RMS 0.000342094 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03437 0.00044 0.00209 0.00299 0.00677 Eigenvalues --- 0.01408 0.01555 0.01763 0.01847 0.02523 Eigenvalues --- 0.02644 0.02723 0.03161 0.03512 0.03757 Eigenvalues --- 0.03916 0.03998 0.04292 0.04529 0.04689 Eigenvalues --- 0.04987 0.06310 0.06919 0.07215 0.07456 Eigenvalues --- 0.07706 0.07739 0.08330 0.08546 0.09548 Eigenvalues --- 0.09758 0.10131 0.10310 0.10800 0.11289 Eigenvalues --- 0.11339 0.12790 0.15240 0.17490 0.18451 Eigenvalues --- 0.23309 0.24718 0.24924 0.25668 0.27270 Eigenvalues --- 0.28317 0.28966 0.29120 0.30258 0.30662 Eigenvalues --- 0.31487 0.31629 0.32657 0.32729 0.33828 Eigenvalues --- 0.34787 0.35531 0.35574 0.36389 0.36420 Eigenvalues --- 0.36580 0.37925 0.49680 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.56832 0.56432 0.16789 -0.16039 -0.13385 D73 D15 D9 D35 D12 1 0.12620 -0.12358 0.12342 0.12265 -0.12247 RFO step: Lambda0=7.144019275D-06 Lambda=-3.92158565D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04754940 RMS(Int)= 0.00204046 Iteration 2 RMS(Cart)= 0.00261929 RMS(Int)= 0.00058381 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00058380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66418 -0.00006 0.00000 0.00215 0.00202 2.66620 R2 2.05311 0.00006 0.00000 -0.00010 -0.00010 2.05301 R3 2.61134 0.00143 0.00000 0.00594 0.00591 2.61725 R4 2.05266 0.00004 0.00000 0.00015 0.00015 2.05282 R5 2.62149 -0.00175 0.00000 -0.01192 -0.01201 2.60948 R6 2.05552 0.00021 0.00000 0.00087 0.00087 2.05638 R7 2.85983 0.00011 0.00000 0.00074 0.00085 2.86068 R8 4.35107 -0.00034 0.00000 0.02138 0.02131 4.37239 R9 2.05739 -0.00016 0.00000 -0.00054 -0.00054 2.05686 R10 2.86426 -0.00033 0.00000 -0.00041 -0.00027 2.86399 R11 4.31110 0.00025 0.00000 -0.00757 -0.00762 4.30347 R12 2.93989 0.00020 0.00000 0.00367 0.00402 2.94390 R13 2.07550 -0.00013 0.00000 -0.00075 -0.00075 2.07475 R14 2.07279 0.00001 0.00000 0.00075 0.00075 2.07355 R15 2.07385 0.00014 0.00000 0.00060 0.00060 2.07446 R16 2.07534 -0.00010 0.00000 -0.00082 -0.00082 2.07452 R17 2.61818 -0.00042 0.00000 -0.00835 -0.00858 2.60960 R18 2.04235 0.00003 0.00000 0.00034 0.00034 2.04269 R19 2.62218 0.00239 0.00000 0.01059 0.01032 2.63250 R20 2.04218 0.00011 0.00000 0.00151 0.00151 2.04369 R21 2.63034 -0.00047 0.00000 -0.00014 0.00012 2.63047 R22 2.68882 -0.00062 0.00000 -0.00493 -0.00505 2.68377 R23 2.68527 0.00032 0.00000 -0.00008 0.00007 2.68534 R24 2.07127 -0.00067 0.00000 -0.00225 -0.00225 2.06902 R25 2.08608 -0.00004 0.00000 0.00274 0.00274 2.08882 A1 2.08999 0.00012 0.00000 0.00179 0.00171 2.09170 A2 2.06650 -0.00016 0.00000 0.00384 0.00382 2.07031 A3 2.09916 0.00005 0.00000 -0.00124 -0.00132 2.09784 A4 2.09362 -0.00028 0.00000 -0.00240 -0.00242 2.09120 A5 2.06854 0.00020 0.00000 -0.00188 -0.00193 2.06661 A6 2.09190 0.00007 0.00000 0.00676 0.00677 2.09867 A7 2.07883 0.00023 0.00000 -0.00191 -0.00201 2.07681 A8 2.09762 -0.00035 0.00000 0.00516 0.00489 2.10250 A9 1.70283 0.00003 0.00000 -0.01175 -0.01153 1.69130 A10 2.02918 0.00003 0.00000 0.00090 0.00123 2.03041 A11 1.72240 0.00017 0.00000 0.01068 0.01081 1.73321 A12 1.65571 0.00002 0.00000 -0.00842 -0.00878 1.64693 A13 2.07223 -0.00007 0.00000 0.00348 0.00342 2.07565 A14 2.11256 0.00016 0.00000 -0.00457 -0.00487 2.10769 A15 1.69138 0.00051 0.00000 0.00857 0.00875 1.70012 A16 2.01950 -0.00013 0.00000 -0.00099 -0.00064 2.01886 A17 1.75326 -0.00018 0.00000 -0.01543 -0.01531 1.73795 A18 1.64064 -0.00027 0.00000 0.01111 0.01082 1.65147 A19 1.96853 -0.00044 0.00000 0.00002 -0.00069 1.96784 A20 1.88349 0.00012 0.00000 0.00258 0.00278 1.88627 A21 1.92626 0.00006 0.00000 -0.00346 -0.00322 1.92303 A22 1.90307 0.00015 0.00000 0.00292 0.00315 1.90622 A23 1.93591 0.00025 0.00000 0.00110 0.00128 1.93719 A24 1.84127 -0.00011 0.00000 -0.00322 -0.00333 1.83795 A25 1.96662 0.00035 0.00000 0.00314 0.00248 1.96909 A26 1.88753 -0.00005 0.00000 -0.00098 -0.00078 1.88675 A27 1.92307 -0.00025 0.00000 -0.00291 -0.00270 1.92037 A28 1.90485 0.00003 0.00000 0.00105 0.00126 1.90612 A29 1.93924 -0.00012 0.00000 -0.00185 -0.00167 1.93757 A30 1.83717 0.00002 0.00000 0.00151 0.00141 1.83857 A31 1.86148 0.00021 0.00000 0.00029 0.00005 1.86153 A32 1.57030 -0.00040 0.00000 -0.01503 -0.01497 1.55533 A33 1.77199 0.00041 0.00000 -0.01142 -0.01064 1.76135 A34 2.21311 0.00014 0.00000 0.00792 0.00809 2.22120 A35 1.90687 -0.00008 0.00000 -0.00013 -0.00128 1.90559 A36 2.03117 -0.00015 0.00000 0.00650 0.00691 2.03808 A37 1.87355 -0.00011 0.00000 0.00354 0.00323 1.87678 A38 1.53190 0.00025 0.00000 0.01755 0.01763 1.54954 A39 1.80863 0.00014 0.00000 -0.01864 -0.01782 1.79081 A40 2.21773 -0.00004 0.00000 -0.00478 -0.00472 2.21301 A41 1.89992 -0.00003 0.00000 -0.00222 -0.00310 1.89682 A42 2.03089 -0.00009 0.00000 0.00443 0.00500 2.03589 A43 1.86058 -0.00048 0.00000 -0.01444 -0.01873 1.84185 A44 1.86070 0.00047 0.00000 -0.00913 -0.01249 1.84821 A45 1.87595 0.00011 0.00000 -0.00480 -0.00776 1.86818 A46 1.91369 -0.00003 0.00000 -0.00189 -0.00127 1.91242 A47 1.91836 -0.00020 0.00000 0.00375 0.00458 1.92294 A48 1.91368 -0.00005 0.00000 -0.00121 -0.00032 1.91336 A49 1.92139 -0.00018 0.00000 -0.00015 0.00043 1.92182 A50 1.92027 0.00034 0.00000 0.00408 0.00404 1.92431 D1 -0.02347 0.00012 0.00000 0.01519 0.01524 -0.00823 D2 2.86087 0.00012 0.00000 0.02697 0.02696 2.88783 D3 -2.91586 0.00004 0.00000 -0.00412 -0.00407 -2.91993 D4 -0.03152 0.00004 0.00000 0.00765 0.00765 -0.02387 D5 2.98277 0.00004 0.00000 0.00056 0.00057 2.98334 D6 -0.58692 -0.00020 0.00000 0.01161 0.01175 -0.57517 D7 1.16103 -0.00024 0.00000 -0.00434 -0.00459 1.15644 D8 0.09174 -0.00005 0.00000 -0.01931 -0.01927 0.07247 D9 2.80523 -0.00029 0.00000 -0.00827 -0.00808 2.79715 D10 -1.73000 -0.00033 0.00000 -0.02421 -0.02443 -1.75443 D11 -2.99444 0.00016 0.00000 0.00733 0.00733 -2.98712 D12 0.58119 0.00028 0.00000 0.01295 0.01283 0.59402 D13 -1.14521 0.00024 0.00000 -0.00463 -0.00441 -1.14961 D14 -0.10984 0.00010 0.00000 0.01770 0.01770 -0.09214 D15 -2.81739 0.00021 0.00000 0.02333 0.02321 -2.79419 D16 1.73939 0.00017 0.00000 0.00575 0.00597 1.74536 D17 0.62648 -0.00009 0.00000 -0.05314 -0.05313 0.57335 D18 -1.47679 -0.00009 0.00000 -0.05856 -0.05854 -1.53533 D19 2.80265 -0.00005 0.00000 -0.05435 -0.05443 2.74822 D20 -2.93151 -0.00027 0.00000 -0.04310 -0.04303 -2.97454 D21 1.24841 -0.00027 0.00000 -0.04852 -0.04844 1.19997 D22 -0.75534 -0.00023 0.00000 -0.04431 -0.04432 -0.79967 D23 -1.14810 -0.00006 0.00000 -0.03524 -0.03516 -1.18326 D24 3.03182 -0.00006 0.00000 -0.04066 -0.04057 2.99125 D25 1.02807 -0.00002 0.00000 -0.03645 -0.03646 0.99161 D26 -0.94056 0.00021 0.00000 -0.02795 -0.02776 -0.96832 D27 3.09653 0.00017 0.00000 -0.03074 -0.03077 3.06576 D28 1.05524 0.00037 0.00000 -0.03279 -0.03359 1.02165 D29 -3.05436 -0.00007 0.00000 -0.02556 -0.02529 -3.07964 D30 0.98273 -0.00012 0.00000 -0.02835 -0.02830 0.95443 D31 -1.05856 0.00008 0.00000 -0.03040 -0.03112 -1.08968 D32 1.17749 -0.00013 0.00000 -0.02653 -0.02649 1.15100 D33 -1.06860 -0.00018 0.00000 -0.02932 -0.02950 -1.09810 D34 -3.10989 0.00002 0.00000 -0.03137 -0.03232 3.14097 D35 -0.48141 -0.00044 0.00000 -0.05298 -0.05298 -0.53439 D36 1.62565 -0.00021 0.00000 -0.05036 -0.05037 1.57527 D37 -2.65811 -0.00035 0.00000 -0.05064 -0.05056 -2.70866 D38 3.08185 -0.00033 0.00000 -0.04860 -0.04865 3.03320 D39 -1.09428 -0.00010 0.00000 -0.04598 -0.04604 -1.14031 D40 0.90516 -0.00024 0.00000 -0.04627 -0.04622 0.85893 D41 1.27326 0.00003 0.00000 -0.03674 -0.03683 1.23643 D42 -2.90287 0.00026 0.00000 -0.03412 -0.03422 -2.93709 D43 -0.90343 0.00012 0.00000 -0.03441 -0.03440 -0.93784 D44 1.05659 -0.00012 0.00000 -0.02878 -0.02891 1.02768 D45 -2.98733 -0.00009 0.00000 -0.02674 -0.02663 -3.01396 D46 -0.95222 -0.00010 0.00000 -0.01920 -0.01865 -0.97087 D47 -3.11511 -0.00009 0.00000 -0.02656 -0.02674 3.14134 D48 -0.87584 -0.00006 0.00000 -0.02451 -0.02446 -0.90030 D49 1.15927 -0.00007 0.00000 -0.01698 -0.01647 1.14280 D50 -1.07182 -0.00031 0.00000 -0.02755 -0.02751 -1.09933 D51 1.16744 -0.00028 0.00000 -0.02550 -0.02523 1.14221 D52 -3.08063 -0.00030 0.00000 -0.01797 -0.01725 -3.09788 D53 -0.09772 0.00004 0.00000 0.06524 0.06525 -0.03247 D54 -2.19483 -0.00015 0.00000 0.06373 0.06377 -2.13107 D55 2.07010 -0.00012 0.00000 0.06233 0.06226 2.13236 D56 1.99430 0.00001 0.00000 0.07050 0.07047 2.06477 D57 -0.10282 -0.00018 0.00000 0.06899 0.06899 -0.03382 D58 -2.12107 -0.00015 0.00000 0.06759 0.06749 -2.05358 D59 -2.26861 0.00010 0.00000 0.06894 0.06903 -2.19958 D60 1.91746 -0.00009 0.00000 0.06744 0.06755 1.98502 D61 -0.10079 -0.00006 0.00000 0.06604 0.06605 -0.03474 D62 -0.06719 0.00040 0.00000 0.03623 0.03621 -0.03098 D63 -1.82396 0.00018 0.00000 0.01207 0.01218 -1.81178 D64 1.87993 0.00049 0.00000 0.01536 0.01575 1.89568 D65 1.72866 0.00010 0.00000 0.02016 0.02003 1.74869 D66 -0.02810 -0.00012 0.00000 -0.00400 -0.00400 -0.03210 D67 -2.60739 0.00019 0.00000 -0.00072 -0.00044 -2.60783 D68 -1.96948 -0.00013 0.00000 0.04923 0.04891 -1.92056 D69 2.55694 -0.00035 0.00000 0.02508 0.02488 2.58183 D70 -0.02235 -0.00004 0.00000 0.02836 0.02845 0.00610 D71 -2.05938 -0.00038 0.00000 -0.10510 -0.10451 -2.16389 D72 -0.09761 0.00001 0.00000 -0.11009 -0.10979 -0.20740 D73 2.55226 -0.00009 0.00000 -0.08362 -0.08353 2.46873 D74 2.12305 -0.00002 0.00000 0.05945 0.05885 2.18190 D75 0.13310 0.00005 0.00000 0.06534 0.06491 0.19801 D76 -2.51378 0.00031 0.00000 0.07128 0.07126 -2.44252 D77 0.17838 -0.00003 0.00000 0.14919 0.14879 0.32717 D78 2.25751 -0.00004 0.00000 0.14387 0.14321 2.40072 D79 -1.91268 0.00023 0.00000 0.15010 0.15032 -1.76235 D80 -0.19174 -0.00012 0.00000 -0.13295 -0.13314 -0.32488 D81 -2.27088 -0.00012 0.00000 -0.12720 -0.12694 -2.39782 D82 1.89738 -0.00040 0.00000 -0.13140 -0.13202 1.76536 Item Value Threshold Converged? Maximum Force 0.002393 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.271923 0.001800 NO RMS Displacement 0.047635 0.001200 NO Predicted change in Energy=-2.450346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822656 0.681351 1.526959 2 6 0 0.851086 -0.729010 1.500564 3 1 0 0.430394 -1.293321 2.327985 4 1 0 0.373394 1.197367 2.370860 5 6 0 1.114814 1.372688 0.362963 6 1 0 0.951155 2.448085 0.333018 7 6 0 1.141414 -1.358002 0.306034 8 1 0 1.023940 -2.437915 0.237535 9 6 0 2.114737 0.817726 -0.628895 10 6 0 2.111935 -0.739281 -0.679965 11 1 0 3.113702 1.167971 -0.337676 12 1 0 1.937095 1.244001 -1.624256 13 1 0 3.118376 -1.110188 -0.446365 14 1 0 1.897876 -1.099503 -1.694638 15 6 0 -0.733523 0.679214 -0.843794 16 6 0 -0.719134 -0.701594 -0.831326 17 1 0 -0.429165 1.329676 -1.651699 18 1 0 -0.425200 -1.353690 -1.642472 19 8 0 -1.767069 1.133581 -0.027739 20 8 0 -1.750565 -1.150802 -0.011583 21 6 0 -2.555648 -0.011871 0.260394 22 1 0 -2.838770 -0.005705 1.318018 23 1 0 -3.458400 -0.023485 -0.377349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410895 0.000000 3 H 2.166759 1.086303 0.000000 4 H 1.086405 2.167148 2.491709 0.000000 5 C 1.384987 2.404334 3.381915 2.147578 0.000000 6 H 2.136201 3.386312 4.271908 2.459858 1.088191 7 C 2.398172 1.380878 2.144299 3.373910 2.731413 8 H 3.381265 2.132012 2.456089 4.264922 3.813749 9 C 2.517098 2.919555 4.004581 3.489260 1.513807 10 C 2.924201 2.518840 3.490316 4.010070 2.557805 11 H 2.993752 3.478087 4.512631 3.853091 2.127993 12 H 3.389499 3.851841 4.932378 4.290487 2.154470 13 H 3.517663 3.012713 3.867274 4.560317 3.291496 14 H 3.834870 3.382654 4.286323 4.912019 3.310383 15 C 2.835871 3.160710 3.912260 3.439149 2.313767 16 C 3.138656 2.811414 3.413619 3.879905 3.015350 17 H 3.477247 3.976680 4.843225 4.103971 2.538618 18 H 3.967850 3.449320 4.062046 4.822083 3.718407 19 O 3.054223 3.558045 4.033377 3.215420 2.918060 20 O 3.513597 3.038598 3.201635 3.962465 3.836493 21 C 3.673919 3.695693 3.851428 3.807310 3.924260 22 H 3.731185 3.764508 3.655875 3.588015 4.294522 23 H 4.738209 4.753524 4.904491 4.870911 4.838559 6 7 8 9 10 6 H 0.000000 7 C 3.810935 0.000000 8 H 4.887474 1.088441 0.000000 9 C 2.221997 2.560321 3.541149 0.000000 10 C 3.540176 1.515560 2.216054 1.557847 0.000000 11 H 2.600987 3.268764 4.207182 1.097912 2.181355 12 H 2.500563 3.336097 4.225709 1.097273 2.203556 13 H 4.238584 2.129764 2.572400 2.181161 1.097754 14 H 4.194407 2.154471 2.507669 2.204224 1.097790 15 C 2.711444 2.997957 3.738240 2.859712 3.183646 16 C 3.750472 2.277301 2.682457 3.221822 2.835363 17 H 2.663686 3.677370 4.458189 2.789204 3.417900 18 H 4.500045 2.500195 2.609593 3.491943 2.782260 19 O 3.040857 3.844303 4.540449 3.940758 4.356568 20 O 4.513316 2.916737 3.068647 4.381408 3.941445 21 C 4.284194 3.934771 4.324310 4.826134 4.816611 22 H 4.621129 4.323735 4.690801 5.385698 5.388836 23 H 5.104650 4.838000 5.128248 5.641877 5.624285 11 12 13 14 15 11 H 0.000000 12 H 1.745128 0.000000 13 H 2.280755 2.885318 0.000000 14 H 2.908782 2.344888 1.745830 0.000000 15 C 3.911032 2.839067 4.265799 3.288165 0.000000 16 C 4.292970 3.386684 3.878354 2.784309 1.380940 17 H 3.782157 2.367970 4.471109 3.364204 1.080946 18 H 4.537080 3.511234 3.747919 2.337523 2.205822 19 O 4.890723 4.035083 5.392340 4.604024 1.393059 20 O 5.398530 4.683442 4.888484 4.018262 2.252977 21 C 5.821618 5.031288 5.822402 4.983871 2.239859 22 H 6.288939 5.746966 6.310350 5.719117 3.094286 23 H 6.679346 5.680903 6.666309 5.619854 2.852422 16 17 18 19 20 16 C 0.000000 17 H 2.209785 0.000000 18 H 1.081474 2.683385 0.000000 19 O 2.260926 2.113217 3.254918 0.000000 20 O 1.391983 3.254050 2.111293 2.284499 0.000000 21 C 2.245074 3.158762 3.155977 1.420189 1.421019 22 H 3.097870 4.050759 4.050541 2.063389 2.064769 23 H 2.858235 3.554051 3.545460 2.078852 2.078781 21 22 23 21 C 0.000000 22 H 1.094881 0.000000 23 H 1.105356 1.805139 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 0.793658 0.677962 1.475254 2 6 0 0.810055 -0.732648 1.452128 3 1 0 0.381712 -1.291439 2.279369 4 1 0 0.345973 1.199738 2.316447 5 6 0 1.095712 1.364111 0.310714 6 1 0 0.941403 2.440802 0.277790 7 6 0 1.099037 -1.366830 0.260018 8 1 0 0.972520 -2.445847 0.193545 9 6 0 2.094203 0.798326 -0.676460 10 6 0 2.078194 -0.758712 -0.724038 11 1 0 3.095142 1.140642 -0.382606 12 1 0 1.923624 1.223841 -1.673380 13 1 0 3.080609 -1.137714 -0.486156 14 1 0 1.864506 -1.119393 -1.738626 15 6 0 -0.754393 0.683786 -0.900808 16 6 0 -0.751914 -0.697063 -0.885186 17 1 0 -0.441705 1.329768 -1.709126 18 1 0 -0.460832 -1.353505 -1.693852 19 8 0 -1.786772 1.148868 -0.089325 20 8 0 -1.789955 -1.135529 -0.067975 21 6 0 -2.586143 0.010889 0.198679 22 1 0 -2.872804 0.021895 1.255309 23 1 0 -3.486783 0.005574 -0.442127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9586638 1.0028617 0.9304465 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8495583003 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.010190 -0.001499 0.002578 Ang= 1.22 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=329173426. 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) = -500.508264669 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 0.001585604 0.001186709 -0.001340421 2 6 -0.000324080 0.001806949 0.002273362 3 1 -0.000416480 0.000046950 -0.000252554 4 1 -0.000250670 -0.000042425 -0.000210216 5 6 -0.001062012 -0.001423268 0.001683571 6 1 0.000364768 -0.000056795 -0.000015332 7 6 0.001310914 -0.001600954 -0.002123877 8 1 -0.000021454 -0.000045917 0.000083211 9 6 -0.000328194 -0.000198630 -0.000279979 10 6 -0.000481224 0.000360471 -0.000070084 11 1 0.000011867 -0.000039551 0.000151186 12 1 0.000016020 -0.000127136 -0.000074047 13 1 -0.000140821 -0.000004462 0.000049464 14 1 0.000107113 0.000067059 0.000005209 15 6 0.001481090 0.003720987 0.000771679 16 6 -0.000381382 -0.001852267 -0.001227641 17 1 0.000125910 0.000063061 0.000231558 18 1 0.000180385 0.000032671 0.000078081 19 8 -0.001109680 -0.000426477 -0.001133312 20 8 -0.001682660 -0.001089298 0.000927251 21 6 -0.000050874 -0.000259902 0.001523910 22 1 0.000471194 -0.000114190 -0.000642621 23 1 0.000594668 -0.000003585 -0.000408399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003720987 RMS 0.000956871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002394801 RMS 0.000423470 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 --- -0.03435 0.00055 0.00208 0.00322 0.00673 Eigenvalues --- 0.01410 0.01561 0.01766 0.01843 0.02528 Eigenvalues --- 0.02645 0.02722 0.03159 0.03509 0.03757 Eigenvalues --- 0.03914 0.03998 0.04292 0.04524 0.04690 Eigenvalues --- 0.04982 0.06307 0.06919 0.07215 0.07451 Eigenvalues --- 0.07707 0.07734 0.08335 0.08545 0.09497 Eigenvalues --- 0.09723 0.10130 0.10304 0.10790 0.11311 Eigenvalues --- 0.11397 0.12743 0.15216 0.17497 0.18411 Eigenvalues --- 0.22989 0.24620 0.24783 0.25560 0.27265 Eigenvalues --- 0.27863 0.28900 0.29039 0.30257 0.30661 Eigenvalues --- 0.31487 0.31624 0.32657 0.32729 0.33828 Eigenvalues --- 0.34787 0.35511 0.35550 0.36366 0.36402 Eigenvalues --- 0.36580 0.37761 0.49676 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 -0.56947 -0.56321 -0.16708 0.16095 0.13619 D73 D35 D9 D15 D12 1 -0.12756 -0.12418 -0.12392 0.12388 0.12250 RFO step: Lambda0=1.442062430D-06 Lambda=-2.46589863D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01907413 RMS(Int)= 0.00021440 Iteration 2 RMS(Cart)= 0.00028768 RMS(Int)= 0.00005844 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66620 -0.00012 0.00000 -0.00070 -0.00073 2.66547 R2 2.05301 -0.00008 0.00000 -0.00010 -0.00010 2.05291 R3 2.61725 -0.00186 0.00000 -0.00809 -0.00811 2.60914 R4 2.05282 -0.00005 0.00000 -0.00020 -0.00020 2.05261 R5 2.60948 0.00234 0.00000 0.00790 0.00788 2.61736 R6 2.05638 -0.00011 0.00000 -0.00001 -0.00001 2.05637 R7 2.86068 0.00012 0.00000 0.00055 0.00056 2.86124 R8 4.37239 -0.00015 0.00000 -0.02217 -0.02219 4.35019 R9 2.05686 0.00004 0.00000 -0.00011 -0.00011 2.05674 R10 2.86399 -0.00035 0.00000 -0.00231 -0.00226 2.86173 R11 4.30347 0.00018 0.00000 0.03677 0.03676 4.34023 R12 2.94390 -0.00018 0.00000 -0.00137 -0.00129 2.94261 R13 2.07475 0.00004 0.00000 0.00005 0.00005 2.07480 R14 2.07355 0.00001 0.00000 0.00035 0.00035 2.07390 R15 2.07446 -0.00012 0.00000 -0.00005 -0.00005 2.07440 R16 2.07452 -0.00005 0.00000 -0.00060 -0.00060 2.07392 R17 2.60960 0.00239 0.00000 0.00994 0.00987 2.61947 R18 2.04269 -0.00010 0.00000 0.00022 0.00022 2.04291 R19 2.63250 -0.00005 0.00000 -0.00119 -0.00119 2.63131 R20 2.04369 -0.00003 0.00000 -0.00049 -0.00049 2.04320 R21 2.63047 0.00150 0.00000 0.00427 0.00426 2.63472 R22 2.68377 0.00038 0.00000 0.00035 0.00037 2.68414 R23 2.68534 -0.00028 0.00000 -0.00035 -0.00034 2.68500 R24 2.06902 -0.00074 0.00000 -0.00198 -0.00198 2.06704 R25 2.08882 -0.00025 0.00000 -0.00126 -0.00126 2.08756 A1 2.09170 -0.00016 0.00000 -0.00192 -0.00197 2.08973 A2 2.07031 0.00043 0.00000 -0.00100 -0.00113 2.06919 A3 2.09784 -0.00030 0.00000 -0.00142 -0.00147 2.09637 A4 2.09120 0.00020 0.00000 0.00020 0.00022 2.09142 A5 2.06661 -0.00027 0.00000 0.00190 0.00185 2.06846 A6 2.09867 0.00006 0.00000 -0.00288 -0.00286 2.09581 A7 2.07681 -0.00021 0.00000 0.00089 0.00086 2.07768 A8 2.10250 0.00014 0.00000 0.00661 0.00654 2.10904 A9 1.69130 0.00057 0.00000 0.00708 0.00712 1.69842 A10 2.03041 0.00002 0.00000 -0.00870 -0.00860 2.02181 A11 1.73321 -0.00004 0.00000 0.00146 0.00144 1.73464 A12 1.64693 -0.00040 0.00000 -0.00566 -0.00575 1.64118 A13 2.07565 0.00033 0.00000 -0.00022 -0.00024 2.07541 A14 2.10769 -0.00049 0.00000 -0.00253 -0.00262 2.10507 A15 1.70012 0.00010 0.00000 -0.00574 -0.00569 1.69444 A16 2.01886 0.00019 0.00000 0.00556 0.00565 2.02451 A17 1.73795 -0.00019 0.00000 0.00093 0.00094 1.73889 A18 1.65147 -0.00001 0.00000 -0.00166 -0.00175 1.64972 A19 1.96784 0.00027 0.00000 0.00189 0.00162 1.96946 A20 1.88627 -0.00024 0.00000 0.00079 0.00087 1.88714 A21 1.92303 0.00012 0.00000 -0.00204 -0.00196 1.92107 A22 1.90622 -0.00012 0.00000 -0.00042 -0.00036 1.90586 A23 1.93719 -0.00014 0.00000 0.00001 0.00010 1.93729 A24 1.83795 0.00010 0.00000 -0.00034 -0.00038 1.83757 A25 1.96909 0.00000 0.00000 -0.00020 -0.00043 1.96866 A26 1.88675 -0.00001 0.00000 -0.00331 -0.00324 1.88351 A27 1.92037 0.00002 0.00000 0.00382 0.00389 1.92427 A28 1.90612 -0.00012 0.00000 0.00024 0.00029 1.90641 A29 1.93757 0.00011 0.00000 -0.00041 -0.00032 1.93725 A30 1.83857 0.00000 0.00000 -0.00028 -0.00031 1.83826 A31 1.86153 0.00009 0.00000 0.00392 0.00380 1.86533 A32 1.55533 -0.00017 0.00000 -0.00431 -0.00424 1.55109 A33 1.76135 0.00076 0.00000 0.01885 0.01889 1.78024 A34 2.22120 0.00010 0.00000 -0.00488 -0.00498 2.21623 A35 1.90559 -0.00064 0.00000 -0.00525 -0.00526 1.90033 A36 2.03808 0.00026 0.00000 0.00189 0.00184 2.03992 A37 1.87678 -0.00057 0.00000 -0.00660 -0.00671 1.87007 A38 1.54954 -0.00008 0.00000 -0.00160 -0.00155 1.54799 A39 1.79081 0.00050 0.00000 -0.00825 -0.00818 1.78263 A40 2.21301 0.00017 0.00000 0.00394 0.00384 2.21686 A41 1.89682 0.00008 0.00000 0.00293 0.00294 1.89975 A42 2.03589 -0.00013 0.00000 0.00194 0.00190 2.03779 A43 1.84185 0.00038 0.00000 0.00389 0.00387 1.84572 A44 1.84821 -0.00059 0.00000 -0.00445 -0.00448 1.84373 A45 1.86818 0.00087 0.00000 0.00317 0.00317 1.87135 A46 1.91242 -0.00010 0.00000 0.00182 0.00182 1.91424 A47 1.92294 -0.00048 0.00000 -0.00633 -0.00632 1.91661 A48 1.91336 -0.00026 0.00000 -0.00141 -0.00141 1.91195 A49 1.92182 -0.00052 0.00000 -0.00311 -0.00311 1.91871 A50 1.92431 0.00049 0.00000 0.00576 0.00576 1.93007 D1 -0.00823 0.00002 0.00000 0.00526 0.00527 -0.00296 D2 2.88783 -0.00004 0.00000 0.00132 0.00131 2.88915 D3 -2.91993 0.00020 0.00000 0.02655 0.02656 -2.89337 D4 -0.02387 0.00014 0.00000 0.02260 0.02261 -0.00126 D5 2.98334 0.00014 0.00000 0.00337 0.00335 2.98669 D6 -0.57517 -0.00002 0.00000 -0.00197 -0.00195 -0.57712 D7 1.15644 -0.00011 0.00000 -0.00286 -0.00290 1.15354 D8 0.07247 0.00030 0.00000 0.02480 0.02480 0.09727 D9 2.79715 0.00014 0.00000 0.01946 0.01949 2.81664 D10 -1.75443 0.00006 0.00000 0.01857 0.01855 -1.73588 D11 -2.98712 -0.00013 0.00000 -0.00346 -0.00346 -2.99057 D12 0.59402 -0.00026 0.00000 -0.01208 -0.01210 0.58192 D13 -1.14961 -0.00019 0.00000 -0.00592 -0.00587 -1.15548 D14 -0.09214 -0.00016 0.00000 -0.00697 -0.00697 -0.09911 D15 -2.79419 -0.00030 0.00000 -0.01559 -0.01562 -2.80980 D16 1.74536 -0.00023 0.00000 -0.00943 -0.00938 1.73598 D17 0.57335 0.00010 0.00000 -0.02915 -0.02919 0.54416 D18 -1.53533 0.00025 0.00000 -0.03036 -0.03036 -1.56568 D19 2.74822 0.00021 0.00000 -0.02932 -0.02935 2.71887 D20 -2.97454 -0.00011 0.00000 -0.03227 -0.03230 -3.00684 D21 1.19997 0.00004 0.00000 -0.03348 -0.03347 1.16650 D22 -0.79967 -0.00001 0.00000 -0.03244 -0.03247 -0.83213 D23 -1.18326 -0.00036 0.00000 -0.03524 -0.03524 -1.21850 D24 2.99125 -0.00021 0.00000 -0.03644 -0.03641 2.95484 D25 0.99161 -0.00025 0.00000 -0.03540 -0.03541 0.95620 D26 -0.96832 -0.00012 0.00000 -0.02086 -0.02097 -0.98929 D27 3.06576 -0.00018 0.00000 -0.01492 -0.01492 3.05084 D28 1.02165 -0.00047 0.00000 -0.01749 -0.01747 1.00418 D29 -3.07964 -0.00004 0.00000 -0.02400 -0.02413 -3.10377 D30 0.95443 -0.00010 0.00000 -0.01806 -0.01807 0.93636 D31 -1.08968 -0.00039 0.00000 -0.02063 -0.02062 -1.11030 D32 1.15100 0.00004 0.00000 -0.01403 -0.01425 1.13676 D33 -1.09810 -0.00002 0.00000 -0.00809 -0.00819 -1.10630 D34 3.14097 -0.00032 0.00000 -0.01066 -0.01074 3.13023 D35 -0.53439 0.00029 0.00000 -0.01974 -0.01972 -0.55412 D36 1.57527 0.00013 0.00000 -0.02183 -0.02184 1.55343 D37 -2.70866 0.00013 0.00000 -0.02198 -0.02196 -2.73062 D38 3.03320 0.00012 0.00000 -0.02680 -0.02679 3.00641 D39 -1.14031 -0.00004 0.00000 -0.02889 -0.02891 -1.16922 D40 0.85893 -0.00004 0.00000 -0.02904 -0.02903 0.82991 D41 1.23643 0.00030 0.00000 -0.02807 -0.02805 1.20839 D42 -2.93709 0.00014 0.00000 -0.03016 -0.03016 -2.96725 D43 -0.93784 0.00014 0.00000 -0.03031 -0.03028 -0.96812 D44 1.02768 -0.00043 0.00000 -0.02147 -0.02138 1.00629 D45 -3.01396 -0.00041 0.00000 -0.01934 -0.01934 -3.03330 D46 -0.97087 -0.00052 0.00000 -0.01847 -0.01847 -0.98934 D47 3.14134 -0.00010 0.00000 -0.02305 -0.02295 3.11838 D48 -0.90030 -0.00008 0.00000 -0.02092 -0.02091 -0.92121 D49 1.14280 -0.00019 0.00000 -0.02005 -0.02004 1.12275 D50 -1.09933 0.00006 0.00000 -0.01754 -0.01738 -1.11671 D51 1.14221 0.00008 0.00000 -0.01541 -0.01533 1.12688 D52 -3.09788 -0.00003 0.00000 -0.01454 -0.01446 -3.11234 D53 -0.03247 0.00016 0.00000 0.03927 0.03927 0.00680 D54 -2.13107 0.00025 0.00000 0.04341 0.04344 -2.08763 D55 2.13236 0.00026 0.00000 0.04384 0.04383 2.17620 D56 2.06477 -0.00005 0.00000 0.04120 0.04117 2.10594 D57 -0.03382 0.00004 0.00000 0.04535 0.04534 0.01152 D58 -2.05358 0.00005 0.00000 0.04578 0.04574 -2.00785 D59 -2.19958 -0.00009 0.00000 0.04055 0.04056 -2.15902 D60 1.98502 0.00000 0.00000 0.04469 0.04473 2.02974 D61 -0.03474 0.00001 0.00000 0.04512 0.04512 0.01038 D62 -0.03098 -0.00021 0.00000 0.02067 0.02062 -0.01036 D63 -1.81178 0.00030 0.00000 0.02641 0.02645 -1.78533 D64 1.89568 0.00013 0.00000 0.00936 0.00936 1.90504 D65 1.74869 -0.00031 0.00000 0.01591 0.01581 1.76450 D66 -0.03210 0.00020 0.00000 0.02165 0.02164 -0.01046 D67 -2.60783 0.00003 0.00000 0.00460 0.00455 -2.60328 D68 -1.92056 -0.00085 0.00000 -0.00044 -0.00048 -1.92104 D69 2.58183 -0.00034 0.00000 0.00530 0.00535 2.58718 D70 0.00610 -0.00051 0.00000 -0.01175 -0.01174 -0.00564 D71 -2.16389 0.00039 0.00000 -0.00136 -0.00128 -2.16518 D72 -0.20740 0.00062 0.00000 0.00972 0.00970 -0.19770 D73 2.46873 0.00013 0.00000 -0.00671 -0.00678 2.46196 D74 2.18190 -0.00020 0.00000 -0.00173 -0.00180 2.18010 D75 0.19801 0.00018 0.00000 0.00840 0.00842 0.20643 D76 -2.44252 -0.00007 0.00000 -0.00737 -0.00736 -2.44988 D77 0.32717 -0.00017 0.00000 -0.00283 -0.00284 0.32433 D78 2.40072 -0.00004 0.00000 -0.00170 -0.00170 2.39902 D79 -1.76235 0.00020 0.00000 0.00258 0.00258 -1.75978 D80 -0.32488 0.00009 0.00000 -0.00248 -0.00249 -0.32737 D81 -2.39782 -0.00014 0.00000 -0.00571 -0.00571 -2.40354 D82 1.76536 -0.00025 0.00000 -0.00996 -0.00996 1.75540 Item Value Threshold Converged? Maximum Force 0.002395 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.088793 0.001800 NO RMS Displacement 0.019071 0.001200 NO Predicted change in Energy=-1.284816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836434 0.683486 1.530431 2 6 0 0.849966 -0.726722 1.504779 3 1 0 0.411813 -1.286278 2.326205 4 1 0 0.384976 1.202755 2.371089 5 6 0 1.120300 1.367537 0.365176 6 1 0 0.970965 2.445012 0.335388 7 6 0 1.146042 -1.363489 0.310953 8 1 0 1.020220 -2.442547 0.244813 9 6 0 2.102347 0.809255 -0.643000 10 6 0 2.121160 -0.747552 -0.670404 11 1 0 3.103751 1.177926 -0.384663 12 1 0 1.891926 1.217613 -1.639689 13 1 0 3.127943 -1.101527 -0.413317 14 1 0 1.930665 -1.125347 -1.683035 15 6 0 -0.732488 0.698586 -0.826041 16 6 0 -0.722055 -0.687452 -0.841549 17 1 0 -0.430595 1.360171 -1.625954 18 1 0 -0.418929 -1.327024 -1.658917 19 8 0 -1.773707 1.132248 -0.009550 20 8 0 -1.753444 -1.154774 -0.028074 21 6 0 -2.559585 -0.020276 0.258001 22 1 0 -2.847764 -0.032771 1.313115 23 1 0 -3.454843 -0.021540 -0.389184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410506 0.000000 3 H 2.166456 1.086196 0.000000 4 H 1.086353 2.165547 2.489582 0.000000 5 C 1.380697 2.399520 3.374955 2.142789 0.000000 6 H 2.132885 3.382605 4.265973 2.455741 1.088183 7 C 2.402726 1.385047 2.146229 3.377720 2.731685 8 H 3.385067 2.135546 2.457501 4.267648 3.813298 9 C 2.518364 2.922437 4.008160 3.491267 1.514105 10 C 2.922681 2.519481 3.491670 4.008580 2.558857 11 H 3.008784 3.503887 4.546167 3.871244 2.128918 12 H 3.383638 3.841067 4.918182 4.284560 2.153454 13 H 3.495059 3.001458 3.862185 4.537235 3.276120 14 H 3.846503 3.389538 4.290317 4.923936 3.326609 15 C 2.831025 3.157275 3.896892 3.424113 2.302024 16 C 3.151928 2.824543 3.417443 3.888373 3.012214 17 H 3.467856 3.974474 4.830414 4.082436 2.523871 18 H 3.973666 3.461131 4.070994 4.825659 3.704974 19 O 3.063620 3.554240 4.010177 3.214393 2.927636 20 O 3.537741 3.051329 3.201291 3.985821 3.843839 21 C 3.694226 3.698454 3.835288 3.825099 3.934343 22 H 3.759464 3.767162 3.636272 3.618900 4.313349 23 H 4.753635 4.755603 4.891210 4.884896 4.840509 6 7 8 9 10 6 H 0.000000 7 C 3.812602 0.000000 8 H 4.888647 1.088380 0.000000 9 C 2.216523 2.558391 3.540258 0.000000 10 C 3.539355 1.514362 2.218715 1.557162 0.000000 11 H 2.583169 3.282575 4.224354 1.097937 2.180505 12 H 2.501121 3.320155 4.208086 1.097461 2.203165 13 H 4.217945 2.126293 2.583402 2.180755 1.097727 14 H 4.212188 2.155999 2.506097 2.203142 1.097470 15 C 2.701976 3.012272 3.753056 2.842893 3.202943 16 C 3.750177 2.296753 2.701123 3.202624 2.848995 17 H 2.643504 3.695364 4.479430 2.772274 3.444855 18 H 4.487462 2.516118 2.634336 3.457254 2.786574 19 O 3.061953 3.854395 4.544215 3.940733 4.374970 20 O 4.529125 2.926691 3.070185 4.370660 3.948540 21 C 4.306787 3.941915 4.322334 4.820117 4.827032 22 H 4.655969 4.327312 4.680768 5.388784 5.397727 23 H 5.118267 4.843467 5.127321 5.624679 5.630097 11 12 13 14 15 11 H 0.000000 12 H 1.745046 0.000000 13 H 2.279762 2.900024 0.000000 14 H 2.892572 2.343681 1.745345 0.000000 15 C 3.891184 2.796240 4.279448 3.339694 0.000000 16 C 4.280791 3.331546 3.895809 2.817228 1.386164 17 H 3.750416 2.326932 4.493733 3.428791 1.081062 18 H 4.506415 3.437382 3.765989 2.358356 2.212487 19 O 4.892075 4.012668 5.401755 4.649694 1.392428 20 O 5.400092 4.638345 4.896855 4.038863 2.261426 21 C 5.824266 4.994951 5.828186 5.015091 2.242809 22 H 6.306248 5.722514 6.311251 5.744912 3.096007 23 H 6.667376 5.629139 6.670835 5.647667 2.849675 16 17 18 19 20 16 C 0.000000 17 H 2.212012 0.000000 18 H 1.081216 2.687422 0.000000 19 O 2.260421 2.113920 3.256356 0.000000 20 O 1.394236 3.260076 2.114296 2.287188 0.000000 21 C 2.242910 3.160303 3.156670 1.420387 1.420841 22 H 3.096743 4.052298 4.050593 2.064052 2.062818 23 H 2.848895 3.547507 3.540238 2.074022 2.075905 21 22 23 21 C 0.000000 22 H 1.093832 0.000000 23 H 1.104689 1.807344 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 0.807459 0.689604 1.473345 2 6 0 0.811903 -0.720814 1.458174 3 1 0 0.368145 -1.271409 2.282641 4 1 0 0.357349 1.218010 2.309018 5 6 0 1.098572 1.363134 0.303757 6 1 0 0.956304 2.441302 0.265621 7 6 0 1.106725 -1.368329 0.269831 8 1 0 0.974064 -2.447011 0.211378 9 6 0 2.079410 0.791040 -0.697832 10 6 0 2.088187 -0.766017 -0.713655 11 1 0 3.082558 1.155132 -0.439765 12 1 0 1.874052 1.193340 -1.698033 13 1 0 3.092029 -1.124580 -0.451472 14 1 0 1.897693 -1.150079 -1.723926 15 6 0 -0.755632 0.697360 -0.887033 16 6 0 -0.754156 -0.688793 -0.892247 17 1 0 -0.447521 1.351021 -1.691079 18 1 0 -0.453212 -1.336364 -1.704105 19 8 0 -1.795986 1.143800 -0.076347 20 8 0 -1.790518 -1.143380 -0.077878 21 6 0 -2.589970 -0.001597 0.197797 22 1 0 -2.880773 -0.004393 1.252261 23 1 0 -3.483651 -0.001873 -0.451565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559222 1.0001829 0.9280964 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3579404510 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001470 -0.000711 -0.000850 Ang= 0.21 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=329173426. 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) = -500.508348647 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 -0.000600013 -0.000809794 0.001215014 2 6 0.000557085 -0.001198483 -0.001571392 3 1 0.000056960 -0.000011683 0.000033185 4 1 0.000213669 0.000048928 0.000080393 5 6 0.000402277 0.001272993 -0.001857149 6 1 -0.000056279 0.000075591 0.000120296 7 6 -0.000481155 0.000765203 0.001661157 8 1 -0.000053415 0.000094219 -0.000056098 9 6 0.000233854 -0.000153841 -0.000031431 10 6 -0.000168023 0.000074028 0.000183767 11 1 -0.000064284 -0.000010649 0.000085428 12 1 0.000112120 -0.000049605 -0.000035796 13 1 0.000107442 0.000048095 -0.000047489 14 1 -0.000109769 -0.000037407 0.000041857 15 6 -0.000037953 -0.002655231 0.000120310 16 6 0.000008654 0.001620525 0.000114091 17 1 -0.000072105 0.000186562 0.000232117 18 1 0.000122846 0.000002980 0.000190636 19 8 -0.000183763 0.000443602 0.000153052 20 8 0.000162008 0.000600686 -0.000698656 21 6 -0.000042112 -0.000340190 0.000205174 22 1 0.000085019 0.000130018 -0.000167491 23 1 -0.000193061 -0.000096544 0.000029024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655231 RMS 0.000626216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001708908 RMS 0.000261501 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03444 -0.00053 0.00190 0.00294 0.00673 Eigenvalues --- 0.01414 0.01575 0.01765 0.01838 0.02540 Eigenvalues --- 0.02648 0.02714 0.03163 0.03507 0.03758 Eigenvalues --- 0.03913 0.03997 0.04292 0.04531 0.04693 Eigenvalues --- 0.04988 0.06303 0.06924 0.07215 0.07457 Eigenvalues --- 0.07711 0.07735 0.08349 0.08553 0.09499 Eigenvalues --- 0.09731 0.10128 0.10308 0.10795 0.11294 Eigenvalues --- 0.11357 0.12743 0.15219 0.17535 0.18417 Eigenvalues --- 0.22994 0.24615 0.24781 0.25562 0.27265 Eigenvalues --- 0.27886 0.28896 0.29372 0.30257 0.30661 Eigenvalues --- 0.31487 0.31623 0.32658 0.32731 0.33828 Eigenvalues --- 0.34788 0.35511 0.35551 0.36367 0.36402 Eigenvalues --- 0.36583 0.37760 0.49677 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 -0.57390 -0.55959 -0.16836 0.15935 0.13722 D73 D9 D15 D12 D35 1 -0.12656 -0.12624 0.12497 0.12333 -0.12069 RFO step: Lambda0=1.655351254D-06 Lambda=-6.05556602D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07102771 RMS(Int)= 0.00300453 Iteration 2 RMS(Cart)= 0.00377211 RMS(Int)= 0.00081502 Iteration 3 RMS(Cart)= 0.00001115 RMS(Int)= 0.00081499 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66547 0.00020 0.00000 -0.00164 -0.00244 2.66304 R2 2.05291 0.00000 0.00000 -0.00062 -0.00062 2.05228 R3 2.60914 0.00144 0.00000 0.02302 0.02270 2.63183 R4 2.05261 0.00001 0.00000 0.00103 0.00103 2.05365 R5 2.61736 -0.00171 0.00000 -0.02166 -0.02208 2.59528 R6 2.05637 0.00008 0.00000 0.00035 0.00035 2.05672 R7 2.86124 -0.00008 0.00000 -0.00216 -0.00173 2.85952 R8 4.35019 0.00010 0.00000 -0.06734 -0.06733 4.28287 R9 2.05674 -0.00008 0.00000 -0.00078 -0.00078 2.05596 R10 2.86173 -0.00002 0.00000 0.00172 0.00220 2.86393 R11 4.34023 0.00011 0.00000 0.07018 0.06994 4.41017 R12 2.94261 -0.00020 0.00000 -0.00002 0.00114 2.94375 R13 2.07480 -0.00004 0.00000 -0.00097 -0.00097 2.07383 R14 2.07390 -0.00001 0.00000 0.00135 0.00135 2.07525 R15 2.07440 0.00007 0.00000 0.00102 0.00102 2.07542 R16 2.07392 -0.00001 0.00000 -0.00132 -0.00132 2.07260 R17 2.61947 -0.00149 0.00000 -0.02234 -0.02382 2.59565 R18 2.04291 -0.00008 0.00000 0.00182 0.00182 2.04473 R19 2.63131 0.00045 0.00000 0.00244 0.00209 2.63340 R20 2.04320 -0.00011 0.00000 -0.00198 -0.00198 2.04122 R21 2.63472 -0.00046 0.00000 -0.00259 -0.00296 2.63176 R22 2.68414 -0.00008 0.00000 0.00454 0.00544 2.68958 R23 2.68500 -0.00032 0.00000 -0.00744 -0.00655 2.67845 R24 2.06704 -0.00019 0.00000 -0.00027 -0.00027 2.06677 R25 2.08756 0.00014 0.00000 -0.00014 -0.00014 2.08742 A1 2.08973 0.00013 0.00000 -0.00110 -0.00115 2.08858 A2 2.06919 -0.00025 0.00000 -0.00305 -0.00386 2.06533 A3 2.09637 0.00012 0.00000 -0.00437 -0.00428 2.09209 A4 2.09142 -0.00010 0.00000 -0.00458 -0.00443 2.08699 A5 2.06846 0.00016 0.00000 0.00562 0.00499 2.07345 A6 2.09581 -0.00006 0.00000 0.00244 0.00270 2.09851 A7 2.07768 0.00013 0.00000 -0.00891 -0.00934 2.06833 A8 2.10904 -0.00025 0.00000 0.00300 0.00253 2.11157 A9 1.69842 -0.00024 0.00000 -0.00446 -0.00396 1.69446 A10 2.02181 0.00011 0.00000 0.00361 0.00461 2.02641 A11 1.73464 0.00012 0.00000 0.00675 0.00766 1.74231 A12 1.64118 0.00013 0.00000 0.00405 0.00232 1.64349 A13 2.07541 -0.00013 0.00000 0.00880 0.00839 2.08381 A14 2.10507 0.00021 0.00000 -0.00646 -0.00691 2.09816 A15 1.69444 0.00018 0.00000 0.00159 0.00155 1.69598 A16 2.02451 -0.00009 0.00000 0.00102 0.00200 2.02651 A17 1.73889 0.00008 0.00000 -0.00055 0.00041 1.73929 A18 1.64972 -0.00023 0.00000 -0.00962 -0.01097 1.63875 A19 1.96946 -0.00026 0.00000 -0.00301 -0.00518 1.96428 A20 1.88714 0.00011 0.00000 0.00576 0.00644 1.89357 A21 1.92107 0.00009 0.00000 -0.00249 -0.00182 1.91925 A22 1.90586 0.00010 0.00000 0.00368 0.00465 1.91051 A23 1.93729 0.00003 0.00000 -0.00071 -0.00039 1.93690 A24 1.83757 -0.00004 0.00000 -0.00294 -0.00327 1.83430 A25 1.96866 0.00030 0.00000 0.00451 0.00217 1.97084 A26 1.88351 -0.00010 0.00000 -0.00413 -0.00349 1.88002 A27 1.92427 -0.00008 0.00000 0.00165 0.00247 1.92673 A28 1.90641 -0.00002 0.00000 -0.00199 -0.00104 1.90536 A29 1.93725 -0.00017 0.00000 -0.00181 -0.00136 1.93589 A30 1.83826 0.00006 0.00000 0.00141 0.00105 1.83931 A31 1.86533 0.00007 0.00000 0.02049 0.01738 1.88271 A32 1.55109 -0.00028 0.00000 -0.01037 -0.00898 1.54211 A33 1.78024 0.00010 0.00000 0.02326 0.02485 1.80509 A34 2.21623 0.00010 0.00000 -0.01145 -0.01179 2.20444 A35 1.90033 0.00019 0.00000 0.00081 0.00054 1.90087 A36 2.03992 -0.00023 0.00000 -0.00628 -0.00615 2.03377 A37 1.87007 0.00025 0.00000 -0.01318 -0.01594 1.85413 A38 1.54799 -0.00010 0.00000 -0.01018 -0.00893 1.53906 A39 1.78263 -0.00011 0.00000 -0.00577 -0.00397 1.77866 A40 2.21686 0.00001 0.00000 0.01181 0.01122 2.22808 A41 1.89975 0.00003 0.00000 0.00653 0.00659 1.90634 A42 2.03779 -0.00006 0.00000 -0.00282 -0.00276 2.03503 A43 1.84572 -0.00017 0.00000 -0.00700 -0.00819 1.83753 A44 1.84373 0.00038 0.00000 0.00318 0.00169 1.84542 A45 1.87135 -0.00040 0.00000 -0.00147 -0.00146 1.86989 A46 1.91424 -0.00001 0.00000 -0.00691 -0.00720 1.90704 A47 1.91661 0.00021 0.00000 0.00656 0.00685 1.92346 A48 1.91195 0.00023 0.00000 0.01024 0.01011 1.92206 A49 1.91871 0.00002 0.00000 -0.00663 -0.00649 1.91222 A50 1.93007 -0.00006 0.00000 -0.00176 -0.00175 1.92832 D1 -0.00296 0.00004 0.00000 0.01420 0.01424 0.01128 D2 2.88915 0.00002 0.00000 0.03007 0.02964 2.91879 D3 -2.89337 0.00003 0.00000 0.05249 0.05288 -2.84049 D4 -0.00126 0.00001 0.00000 0.06836 0.06828 0.06702 D5 2.98669 -0.00009 0.00000 -0.01475 -0.01494 2.97175 D6 -0.57712 -0.00007 0.00000 -0.02016 -0.01978 -0.59690 D7 1.15354 -0.00013 0.00000 -0.01747 -0.01895 1.13460 D8 0.09727 -0.00010 0.00000 0.02321 0.02331 0.12058 D9 2.81664 -0.00009 0.00000 0.01779 0.01848 2.83512 D10 -1.73588 -0.00014 0.00000 0.02049 0.01931 -1.71657 D11 -2.99057 0.00001 0.00000 -0.01405 -0.01363 -3.00421 D12 0.58192 0.00007 0.00000 -0.02314 -0.02337 0.55855 D13 -1.15548 0.00018 0.00000 -0.01129 -0.00984 -1.16532 D14 -0.09911 -0.00001 0.00000 0.00083 0.00083 -0.09829 D15 -2.80980 0.00005 0.00000 -0.00826 -0.00891 -2.81871 D16 1.73598 0.00016 0.00000 0.00359 0.00462 1.74060 D17 0.54416 -0.00004 0.00000 -0.07804 -0.07771 0.46645 D18 -1.56568 -0.00007 0.00000 -0.08471 -0.08468 -1.65036 D19 2.71887 -0.00013 0.00000 -0.08308 -0.08337 2.63549 D20 -3.00684 -0.00002 0.00000 -0.08618 -0.08564 -3.09248 D21 1.16650 -0.00005 0.00000 -0.09284 -0.09261 1.07389 D22 -0.83213 -0.00011 0.00000 -0.09121 -0.09130 -0.92343 D23 -1.21850 0.00021 0.00000 -0.07586 -0.07496 -1.29346 D24 2.95484 0.00018 0.00000 -0.08253 -0.08193 2.87291 D25 0.95620 0.00012 0.00000 -0.08090 -0.08062 0.87558 D26 -0.98929 0.00008 0.00000 -0.09917 -0.09995 -1.08925 D27 3.05084 0.00006 0.00000 -0.08752 -0.08768 2.96316 D28 1.00418 0.00036 0.00000 -0.08074 -0.08138 0.92280 D29 -3.10377 -0.00002 0.00000 -0.09034 -0.09102 3.08839 D30 0.93636 -0.00004 0.00000 -0.07870 -0.07875 0.85761 D31 -1.11030 0.00025 0.00000 -0.07191 -0.07245 -1.18275 D32 1.13676 -0.00019 0.00000 -0.09604 -0.09757 1.03919 D33 -1.10630 -0.00020 0.00000 -0.08440 -0.08530 -1.19160 D34 3.13023 0.00009 0.00000 -0.07761 -0.07900 3.05123 D35 -0.55412 -0.00022 0.00000 -0.07486 -0.07492 -0.62904 D36 1.55343 -0.00013 0.00000 -0.07734 -0.07725 1.47619 D37 -2.73062 -0.00016 0.00000 -0.07708 -0.07665 -2.80727 D38 3.00641 -0.00015 0.00000 -0.08560 -0.08596 2.92045 D39 -1.16922 -0.00005 0.00000 -0.08808 -0.08828 -1.25751 D40 0.82991 -0.00008 0.00000 -0.08783 -0.08768 0.74222 D41 1.20839 -0.00011 0.00000 -0.08019 -0.08110 1.12728 D42 -2.96725 -0.00001 0.00000 -0.08267 -0.08343 -3.05068 D43 -0.96812 -0.00004 0.00000 -0.08242 -0.08283 -1.05095 D44 1.00629 0.00010 0.00000 -0.10320 -0.10242 0.90387 D45 -3.03330 0.00012 0.00000 -0.09727 -0.09699 -3.13028 D46 -0.98934 0.00002 0.00000 -0.10299 -0.10213 -1.09147 D47 3.11838 0.00003 0.00000 -0.09372 -0.09312 3.02526 D48 -0.92121 0.00005 0.00000 -0.08779 -0.08769 -1.00890 D49 1.12275 -0.00005 0.00000 -0.09351 -0.09284 1.02992 D50 -1.11671 -0.00011 0.00000 -0.09500 -0.09352 -1.21023 D51 1.12688 -0.00009 0.00000 -0.08906 -0.08808 1.03880 D52 -3.11234 -0.00018 0.00000 -0.09479 -0.09323 3.07762 D53 0.00680 -0.00010 0.00000 0.11153 0.11140 0.11820 D54 -2.08763 -0.00016 0.00000 0.11520 0.11512 -1.97250 D55 2.17620 -0.00012 0.00000 0.11571 0.11525 2.29144 D56 2.10594 -0.00007 0.00000 0.11940 0.11938 2.22532 D57 0.01152 -0.00012 0.00000 0.12307 0.12310 0.13462 D58 -2.00785 -0.00009 0.00000 0.12358 0.12322 -1.88462 D59 -2.15902 -0.00004 0.00000 0.11761 0.11795 -2.04107 D60 2.02974 -0.00010 0.00000 0.12128 0.12166 2.15141 D61 0.01038 -0.00006 0.00000 0.12178 0.12179 0.13217 D62 -0.01036 0.00033 0.00000 0.11864 0.11863 0.10827 D63 -1.78533 0.00026 0.00000 0.13770 0.13880 -1.64653 D64 1.90504 0.00033 0.00000 0.10871 0.10945 2.01449 D65 1.76450 0.00005 0.00000 0.11650 0.11541 1.87992 D66 -0.01046 -0.00002 0.00000 0.13556 0.13558 0.12512 D67 -2.60328 0.00006 0.00000 0.10657 0.10623 -2.49705 D68 -1.92104 0.00009 0.00000 0.08200 0.08132 -1.83972 D69 2.58718 0.00003 0.00000 0.10106 0.10149 2.68867 D70 -0.00564 0.00010 0.00000 0.07207 0.07214 0.06650 D71 -2.16518 -0.00025 0.00000 -0.08778 -0.08560 -2.25077 D72 -0.19770 -0.00006 0.00000 -0.05381 -0.05403 -0.25173 D73 2.46196 0.00008 0.00000 -0.08649 -0.08663 2.37533 D74 2.18010 0.00019 0.00000 -0.07347 -0.07553 2.10457 D75 0.20643 -0.00004 0.00000 -0.05848 -0.05827 0.14816 D76 -2.44988 0.00000 0.00000 -0.08893 -0.08854 -2.53842 D77 0.32433 -0.00012 0.00000 0.01638 0.01670 0.34103 D78 2.39902 -0.00008 0.00000 0.02397 0.02398 2.42300 D79 -1.75978 -0.00003 0.00000 0.02155 0.02154 -1.73823 D80 -0.32737 0.00007 0.00000 0.02568 0.02501 -0.30236 D81 -2.40354 0.00019 0.00000 0.02915 0.02890 -2.37464 D82 1.75540 0.00009 0.00000 0.02898 0.02874 1.78414 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.287366 0.001800 NO RMS Displacement 0.071008 0.001200 NO Predicted change in Energy=-3.367200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876133 0.697012 1.531986 2 6 0 0.831653 -0.711334 1.510158 3 1 0 0.359216 -1.245838 2.329987 4 1 0 0.447656 1.235388 2.372226 5 6 0 1.142862 1.368457 0.341335 6 1 0 1.020506 2.449630 0.316044 7 6 0 1.130526 -1.364667 0.339706 8 1 0 0.975485 -2.439496 0.273523 9 6 0 2.078371 0.779890 -0.692182 10 6 0 2.138121 -0.775358 -0.626878 11 1 0 3.082230 1.191639 -0.527665 12 1 0 1.790457 1.120448 -1.695730 13 1 0 3.138805 -1.084236 -0.296096 14 1 0 2.012965 -1.214263 -1.624180 15 6 0 -0.735573 0.740718 -0.760472 16 6 0 -0.714058 -0.627020 -0.884968 17 1 0 -0.485918 1.458158 -1.531012 18 1 0 -0.349184 -1.208102 -1.719217 19 8 0 -1.759004 1.098515 0.115031 20 8 0 -1.774078 -1.169934 -0.163075 21 6 0 -2.564795 -0.067276 0.246632 22 1 0 -2.861234 -0.184838 1.292794 23 1 0 -3.456042 0.009800 -0.401376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409217 0.000000 3 H 2.163024 1.086743 0.000000 4 H 1.086022 2.163410 2.483161 0.000000 5 C 1.392707 2.405936 3.376888 2.150706 0.000000 6 H 2.137997 3.384268 4.260253 2.455693 1.088369 7 C 2.395155 1.373363 2.137816 3.370124 2.733152 8 H 3.381018 2.129906 2.456349 4.264731 3.812233 9 C 2.529658 2.937407 4.023999 3.501044 1.513191 10 C 2.901927 2.505570 3.482657 3.986902 2.554196 11 H 3.058380 3.583173 4.639211 3.918196 2.132504 12 H 3.381337 3.814768 4.884072 4.285393 2.151865 13 H 3.410926 2.953737 3.827341 4.443296 3.225803 14 H 3.860925 3.387109 4.286177 4.941886 3.360173 15 C 2.802654 3.117758 3.833524 3.385045 2.266397 16 C 3.181734 2.851834 3.445401 3.927780 2.988963 17 H 3.437511 3.961238 4.788858 4.019510 2.483276 18 H 3.962472 3.474193 4.110877 4.831719 3.620875 19 O 3.018760 3.454481 3.858611 3.159591 2.923168 20 O 3.658187 3.130472 3.282082 4.141187 3.899538 21 C 3.751834 3.680648 3.778785 3.910236 3.977062 22 H 3.847438 3.736557 3.545813 3.759118 4.398953 23 H 4.793526 4.749560 4.857280 4.943055 4.852575 6 7 8 9 10 6 H 0.000000 7 C 3.815957 0.000000 8 H 4.889519 1.087969 0.000000 9 C 2.218926 2.561704 3.537427 0.000000 10 C 3.541004 1.515525 2.220766 1.557764 0.000000 11 H 2.558338 3.331093 4.273807 1.097422 2.184093 12 H 2.531163 3.279376 4.149138 1.098173 2.203950 13 H 4.165347 2.125104 2.615560 2.180910 1.098267 14 H 4.263045 2.158278 2.485727 2.202167 1.096774 15 C 2.676393 3.020822 3.756412 2.815045 3.251838 16 C 3.730538 2.333761 2.735275 3.132766 2.867672 17 H 2.581462 3.752442 4.536932 2.781954 3.562532 18 H 4.404242 2.540319 2.691114 3.301505 2.750847 19 O 3.097030 3.803568 4.474380 3.934281 4.387415 20 O 4.597880 2.954223 3.059821 4.350073 3.959306 21 C 4.381098 3.917561 4.261659 4.812282 4.835475 22 H 4.791907 4.270190 4.565393 5.410225 5.387709 23 H 5.148490 4.845098 5.108128 5.595296 5.653493 11 12 13 14 15 11 H 0.000000 12 H 1.743020 0.000000 13 H 2.288325 2.938988 0.000000 14 H 2.852023 2.346381 1.745918 0.000000 15 C 3.851382 2.720245 4.307773 3.481723 0.000000 16 C 4.224570 3.159680 3.924331 2.885817 1.373561 17 H 3.716103 2.307177 4.596456 3.659908 1.082025 18 H 4.353523 3.162399 3.769176 2.364068 2.205989 19 O 4.884596 3.984723 5.377914 4.754108 1.393534 20 O 5.412364 4.505641 4.915431 4.059370 2.255209 21 C 5.837234 4.914437 5.818919 5.076554 2.239011 22 H 6.366595 5.680958 6.271679 5.772891 3.096933 23 H 6.645426 5.516761 6.685806 5.736167 2.839744 16 17 18 19 20 16 C 0.000000 17 H 2.194855 0.000000 18 H 1.080168 2.676389 0.000000 19 O 2.251528 2.111764 3.266885 0.000000 20 O 1.392669 3.230708 2.110298 2.285483 0.000000 21 C 2.240326 3.131884 3.174111 1.423266 1.417374 22 H 3.090071 4.039238 4.053354 2.061318 2.066852 23 H 2.856199 3.492199 3.587834 2.081325 2.068227 21 22 23 21 C 0.000000 22 H 1.093687 0.000000 23 H 1.104616 1.806072 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 0.856588 0.808313 1.414867 2 6 0 0.792605 -0.596238 1.509923 3 1 0 0.313627 -1.054299 2.371184 4 1 0 0.436432 1.420415 2.207485 5 6 0 1.131408 1.374927 0.172669 6 1 0 1.023998 2.451871 0.057766 7 6 0 1.081254 -1.348480 0.397744 8 1 0 0.911291 -2.422841 0.420916 9 6 0 2.057663 0.689749 -0.808314 10 6 0 2.095952 -0.855402 -0.614224 11 1 0 3.067285 1.099761 -0.678353 12 1 0 1.773498 0.949861 -1.836699 13 1 0 3.092592 -1.149631 -0.258798 14 1 0 1.963750 -1.373733 -1.571705 15 6 0 -0.756620 0.684084 -0.873582 16 6 0 -0.754155 -0.689434 -0.884196 17 1 0 -0.497823 1.331611 -1.700934 18 1 0 -0.398180 -1.342711 -1.667313 19 8 0 -1.774138 1.127423 -0.030941 20 8 0 -1.820872 -1.155848 -0.119933 21 6 0 -2.595852 -0.012147 0.196772 22 1 0 -2.892857 -0.038412 1.249032 23 1 0 -3.486586 0.023273 -0.455543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9593873 0.9980292 0.9274867 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5912474802 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999480 0.031960 -0.001484 0.004052 Ang= 3.70 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=329173426. 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) = -500.507609536 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0092 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 -0.000004906 0.005388046 -0.006452061 2 6 -0.001405256 0.001628874 0.005664571 3 1 0.000569181 -0.000101126 0.000269282 4 1 0.000465726 0.000300411 0.000022026 5 6 -0.000995299 -0.003366870 0.008539312 6 1 0.000207990 0.000033586 -0.000358138 7 6 0.002417587 -0.003103879 -0.006415607 8 1 -0.000414586 0.000042495 -0.000069777 9 6 -0.000086466 -0.000635870 -0.000591593 10 6 0.000120386 0.000208924 0.000353012 11 1 0.000167944 -0.000426711 0.000358203 12 1 0.000028488 0.000138666 -0.000069774 13 1 -0.000041054 0.000124701 0.000047541 14 1 -0.000049896 0.000169182 -0.000064177 15 6 0.001505846 0.009879412 -0.001959470 16 6 -0.002235966 -0.007816843 -0.001050912 17 1 0.001578313 0.000302157 0.000723536 18 1 -0.001134732 0.000087884 -0.000357851 19 8 -0.002523188 -0.002406650 -0.001108515 20 8 0.002372705 -0.003237224 0.001675445 21 6 -0.000524769 0.002883326 0.000853476 22 1 0.000194327 -0.000489142 -0.000008087 23 1 -0.000212371 0.000396652 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.009879412 RMS 0.002607780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007009596 RMS 0.001098986 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03443 0.00006 0.00232 0.00338 0.00673 Eigenvalues --- 0.01415 0.01583 0.01765 0.01848 0.02551 Eigenvalues --- 0.02655 0.02730 0.03164 0.03508 0.03758 Eigenvalues --- 0.03910 0.03996 0.04292 0.04531 0.04694 Eigenvalues --- 0.04989 0.06313 0.06925 0.07215 0.07448 Eigenvalues --- 0.07712 0.07744 0.08341 0.08548 0.09519 Eigenvalues --- 0.09731 0.10128 0.10312 0.10800 0.11210 Eigenvalues --- 0.11371 0.12741 0.15217 0.17574 0.18399 Eigenvalues --- 0.22985 0.24570 0.24777 0.25544 0.27244 Eigenvalues --- 0.27898 0.28856 0.29720 0.30257 0.30661 Eigenvalues --- 0.31486 0.31621 0.32658 0.32721 0.33828 Eigenvalues --- 0.34787 0.35509 0.35551 0.36370 0.36402 Eigenvalues --- 0.36585 0.37752 0.49663 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.57333 0.55953 0.16945 -0.15872 -0.13555 D73 D9 D15 D12 D35 1 0.12720 0.12697 -0.12423 -0.12252 0.12168 RFO step: Lambda0=8.085925957D-10 Lambda=-1.32283326D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02440851 RMS(Int)= 0.00059899 Iteration 2 RMS(Cart)= 0.00065592 RMS(Int)= 0.00017276 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00017276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66304 0.00183 0.00000 0.00226 0.00206 2.66509 R2 2.05228 -0.00002 0.00000 0.00049 0.00049 2.05277 R3 2.63183 -0.00650 0.00000 -0.02075 -0.02081 2.61103 R4 2.05365 0.00001 0.00000 -0.00067 -0.00067 2.05297 R5 2.59528 0.00593 0.00000 0.02005 0.01992 2.61520 R6 2.05672 0.00002 0.00000 0.00021 0.00021 2.05693 R7 2.85952 0.00132 0.00000 0.00450 0.00460 2.86412 R8 4.28287 0.00075 0.00000 0.02996 0.02996 4.31283 R9 2.05596 0.00002 0.00000 -0.00013 -0.00013 2.05583 R10 2.86393 -0.00051 0.00000 -0.00494 -0.00482 2.85910 R11 4.41017 0.00013 0.00000 -0.02371 -0.02376 4.38641 R12 2.94375 0.00014 0.00000 -0.00259 -0.00230 2.94145 R13 2.07383 0.00005 0.00000 0.00030 0.00030 2.07413 R14 2.07525 0.00010 0.00000 -0.00013 -0.00013 2.07512 R15 2.07542 -0.00006 0.00000 -0.00010 -0.00010 2.07533 R16 2.07260 -0.00001 0.00000 0.00016 0.00016 2.07276 R17 2.59565 0.00701 0.00000 0.02550 0.02501 2.62067 R18 2.04473 0.00005 0.00000 -0.00132 -0.00132 2.04341 R19 2.63340 0.00041 0.00000 0.00140 0.00130 2.63470 R20 2.04122 -0.00015 0.00000 0.00068 0.00068 2.04190 R21 2.63176 0.00025 0.00000 -0.00124 -0.00140 2.63036 R22 2.68958 -0.00029 0.00000 -0.01064 -0.01029 2.67929 R23 2.67845 0.00303 0.00000 0.01101 0.01130 2.68975 R24 2.06677 -0.00001 0.00000 -0.00111 -0.00111 2.06566 R25 2.08742 0.00020 0.00000 0.00072 0.00072 2.08814 A1 2.08858 -0.00026 0.00000 0.00260 0.00239 2.09097 A2 2.06533 0.00125 0.00000 0.00325 0.00313 2.06846 A3 2.09209 -0.00080 0.00000 0.00264 0.00246 2.09455 A4 2.08699 0.00051 0.00000 0.00310 0.00308 2.09007 A5 2.07345 -0.00097 0.00000 -0.00353 -0.00355 2.06990 A6 2.09851 0.00048 0.00000 0.00007 0.00008 2.09859 A7 2.06833 -0.00056 0.00000 0.00836 0.00822 2.07656 A8 2.11157 0.00041 0.00000 0.00264 0.00265 2.11421 A9 1.69446 0.00097 0.00000 0.00486 0.00501 1.69947 A10 2.02641 0.00009 0.00000 -0.00944 -0.00930 2.01712 A11 1.74231 -0.00008 0.00000 -0.00091 -0.00082 1.74148 A12 1.64349 -0.00075 0.00000 -0.00814 -0.00851 1.63498 A13 2.08381 0.00054 0.00000 -0.00565 -0.00577 2.07804 A14 2.09816 -0.00122 0.00000 -0.00307 -0.00313 2.09504 A15 1.69598 -0.00003 0.00000 0.00053 0.00052 1.69650 A16 2.02651 0.00065 0.00000 0.00658 0.00675 2.03326 A17 1.73929 -0.00066 0.00000 -0.00949 -0.00939 1.72991 A18 1.63875 0.00072 0.00000 0.01447 0.01428 1.65303 A19 1.96428 0.00090 0.00000 0.00477 0.00465 1.96893 A20 1.89357 -0.00042 0.00000 -0.00208 -0.00203 1.89154 A21 1.91925 -0.00007 0.00000 -0.00194 -0.00192 1.91733 A22 1.91051 -0.00049 0.00000 -0.00402 -0.00395 1.90657 A23 1.93690 -0.00023 0.00000 0.00132 0.00132 1.93822 A24 1.83430 0.00026 0.00000 0.00160 0.00158 1.83588 A25 1.97084 -0.00028 0.00000 -0.00325 -0.00337 1.96747 A26 1.88002 0.00032 0.00000 -0.00008 -0.00007 1.87995 A27 1.92673 -0.00005 0.00000 0.00280 0.00285 1.92958 A28 1.90536 -0.00044 0.00000 -0.00127 -0.00120 1.90417 A29 1.93589 0.00044 0.00000 0.00101 0.00101 1.93690 A30 1.83931 0.00002 0.00000 0.00100 0.00098 1.84029 A31 1.88271 0.00012 0.00000 -0.00838 -0.00881 1.87390 A32 1.54211 0.00005 0.00000 -0.00483 -0.00463 1.53748 A33 1.80509 0.00051 0.00000 0.00330 0.00364 1.80873 A34 2.20444 0.00040 0.00000 0.01247 0.01249 2.21693 A35 1.90087 -0.00162 0.00000 -0.00804 -0.00830 1.89257 A36 2.03377 0.00097 0.00000 0.00217 0.00234 2.03611 A37 1.85413 -0.00122 0.00000 0.00591 0.00547 1.85960 A38 1.53906 0.00029 0.00000 0.01140 0.01159 1.55065 A39 1.77866 0.00032 0.00000 -0.01504 -0.01457 1.76409 A40 2.22808 0.00003 0.00000 -0.00758 -0.00758 2.22050 A41 1.90634 0.00030 0.00000 0.00014 -0.00014 1.90619 A42 2.03503 0.00000 0.00000 0.00528 0.00552 2.04055 A43 1.83753 0.00121 0.00000 0.01095 0.01045 1.84798 A44 1.84542 -0.00086 0.00000 -0.00466 -0.00545 1.83996 A45 1.86989 0.00102 0.00000 0.00002 -0.00001 1.86988 A46 1.90704 -0.00010 0.00000 0.00847 0.00842 1.91547 A47 1.92346 -0.00035 0.00000 -0.00471 -0.00465 1.91882 A48 1.92206 -0.00078 0.00000 -0.01053 -0.01044 1.91162 A49 1.91222 0.00016 0.00000 0.00442 0.00436 1.91657 A50 1.92832 0.00007 0.00000 0.00219 0.00220 1.93052 D1 0.01128 0.00002 0.00000 0.00492 0.00493 0.01621 D2 2.91879 0.00016 0.00000 0.00320 0.00310 2.92189 D3 -2.84049 -0.00057 0.00000 -0.02779 -0.02772 -2.86820 D4 0.06702 -0.00044 0.00000 -0.02951 -0.02954 0.03748 D5 2.97175 0.00059 0.00000 0.01548 0.01541 2.98716 D6 -0.59690 0.00045 0.00000 0.01735 0.01739 -0.57951 D7 1.13460 0.00026 0.00000 0.01133 0.01102 1.14562 D8 0.12058 -0.00010 0.00000 -0.01730 -0.01730 0.10328 D9 2.83512 -0.00024 0.00000 -0.01542 -0.01532 2.81980 D10 -1.71657 -0.00044 0.00000 -0.02145 -0.02168 -1.73826 D11 -3.00421 0.00027 0.00000 0.01691 0.01704 -2.98717 D12 0.55855 0.00019 0.00000 0.02109 0.02110 0.57966 D13 -1.16532 -0.00038 0.00000 0.00440 0.00466 -1.16066 D14 -0.09829 0.00041 0.00000 0.01559 0.01561 -0.08267 D15 -2.81871 0.00032 0.00000 0.01977 0.01968 -2.79903 D16 1.74060 -0.00024 0.00000 0.00308 0.00324 1.74384 D17 0.46645 0.00025 0.00000 0.00732 0.00737 0.47382 D18 -1.65036 0.00058 0.00000 0.01075 0.01075 -1.63961 D19 2.63549 0.00055 0.00000 0.01103 0.01101 2.64651 D20 -3.09248 -0.00004 0.00000 0.01321 0.01325 -3.07922 D21 1.07389 0.00029 0.00000 0.01664 0.01664 1.09053 D22 -0.92343 0.00026 0.00000 0.01692 0.01690 -0.90654 D23 -1.29346 -0.00050 0.00000 0.00617 0.00629 -1.28717 D24 2.87291 -0.00017 0.00000 0.00960 0.00967 2.88258 D25 0.87558 -0.00020 0.00000 0.00988 0.00993 0.88551 D26 -1.08925 -0.00008 0.00000 0.03829 0.03824 -1.05101 D27 2.96316 -0.00056 0.00000 0.02857 0.02848 2.99163 D28 0.92280 -0.00162 0.00000 0.02726 0.02692 0.94972 D29 3.08839 0.00026 0.00000 0.02844 0.02846 3.11685 D30 0.85761 -0.00022 0.00000 0.01873 0.01870 0.87631 D31 -1.18275 -0.00128 0.00000 0.01742 0.01714 -1.16561 D32 1.03919 0.00036 0.00000 0.04021 0.04010 1.07929 D33 -1.19160 -0.00012 0.00000 0.03049 0.03034 -1.16125 D34 3.05123 -0.00118 0.00000 0.02919 0.02879 3.08002 D35 -0.62904 0.00062 0.00000 0.00423 0.00423 -0.62481 D36 1.47619 0.00011 0.00000 0.00057 0.00060 1.47679 D37 -2.80727 0.00029 0.00000 0.00316 0.00321 -2.80406 D38 2.92045 0.00054 0.00000 0.01103 0.01103 2.93148 D39 -1.25751 0.00004 0.00000 0.00737 0.00740 -1.25011 D40 0.74222 0.00021 0.00000 0.00997 0.01001 0.75223 D41 1.12728 0.00080 0.00000 0.01306 0.01290 1.14018 D42 -3.05068 0.00029 0.00000 0.00940 0.00927 -3.04141 D43 -1.05095 0.00047 0.00000 0.01200 0.01188 -1.03907 D44 0.90387 -0.00032 0.00000 0.03858 0.03861 0.94249 D45 -3.13028 -0.00043 0.00000 0.03567 0.03580 -3.09448 D46 -1.09147 -0.00034 0.00000 0.04252 0.04286 -1.04861 D47 3.02526 0.00007 0.00000 0.03043 0.03041 3.05566 D48 -1.00890 -0.00003 0.00000 0.02752 0.02760 -0.98130 D49 1.02992 0.00005 0.00000 0.03437 0.03465 1.06457 D50 -1.21023 0.00079 0.00000 0.03891 0.03897 -1.17126 D51 1.03880 0.00068 0.00000 0.03600 0.03616 1.07496 D52 3.07762 0.00077 0.00000 0.04285 0.04321 3.12083 D53 0.11820 0.00035 0.00000 -0.01276 -0.01279 0.10541 D54 -1.97250 0.00043 0.00000 -0.00970 -0.00973 -1.98224 D55 2.29144 0.00041 0.00000 -0.01074 -0.01079 2.28066 D56 2.22532 0.00006 0.00000 -0.01505 -0.01505 2.21027 D57 0.13462 0.00014 0.00000 -0.01199 -0.01199 0.12263 D58 -1.88462 0.00013 0.00000 -0.01302 -0.01304 -1.89767 D59 -2.04107 -0.00005 0.00000 -0.01474 -0.01472 -2.05579 D60 2.15141 0.00003 0.00000 -0.01168 -0.01166 2.13975 D61 0.13217 0.00002 0.00000 -0.01271 -0.01271 0.11946 D62 0.10827 -0.00129 0.00000 -0.04867 -0.04864 0.05962 D63 -1.64653 -0.00067 0.00000 -0.06554 -0.06533 -1.71185 D64 2.01449 -0.00137 0.00000 -0.06302 -0.06280 1.95169 D65 1.87992 -0.00093 0.00000 -0.05596 -0.05616 1.82376 D66 0.12512 -0.00031 0.00000 -0.07282 -0.07284 0.05228 D67 -2.49705 -0.00101 0.00000 -0.07031 -0.07031 -2.56736 D68 -1.83972 -0.00116 0.00000 -0.04447 -0.04462 -1.88434 D69 2.68867 -0.00054 0.00000 -0.06134 -0.06130 2.62737 D70 0.06650 -0.00124 0.00000 -0.05882 -0.05877 0.00773 D71 -2.25077 0.00117 0.00000 0.04770 0.04805 -2.20273 D72 -0.25173 0.00087 0.00000 0.03641 0.03634 -0.21539 D73 2.37533 0.00057 0.00000 0.05093 0.05082 2.42615 D74 2.10457 -0.00035 0.00000 0.05343 0.05310 2.15768 D75 0.14816 0.00076 0.00000 0.05370 0.05372 0.20188 D76 -2.53842 0.00014 0.00000 0.06001 0.06013 -2.47829 D77 0.34103 0.00007 0.00000 -0.00136 -0.00151 0.33952 D78 2.42300 -0.00033 0.00000 -0.00926 -0.00937 2.41364 D79 -1.73823 -0.00053 0.00000 -0.00406 -0.00416 -1.74239 D80 -0.30236 -0.00041 0.00000 -0.03090 -0.03102 -0.33338 D81 -2.37464 -0.00045 0.00000 -0.03526 -0.03535 -2.40998 D82 1.78414 -0.00014 0.00000 -0.03408 -0.03417 1.74998 Item Value Threshold Converged? Maximum Force 0.007010 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 0.127573 0.001800 NO RMS Displacement 0.024362 0.001200 NO Predicted change in Energy=-7.177906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863845 0.691555 1.531586 2 6 0 0.839970 -0.718362 1.508579 3 1 0 0.386489 -1.263386 2.331707 4 1 0 0.442439 1.224933 2.378894 5 6 0 1.136672 1.365866 0.356873 6 1 0 1.014987 2.447168 0.329047 7 6 0 1.134892 -1.366570 0.321971 8 1 0 0.978718 -2.441039 0.253766 9 6 0 2.080566 0.786893 -0.678008 10 6 0 2.138890 -0.768064 -0.638688 11 1 0 3.084488 1.191190 -0.495329 12 1 0 1.803357 1.146064 -1.678002 13 1 0 3.140011 -1.082045 -0.314264 14 1 0 2.011102 -1.191294 -1.642502 15 6 0 -0.736448 0.735465 -0.784481 16 6 0 -0.722154 -0.648543 -0.871231 17 1 0 -0.458615 1.439141 -1.557082 18 1 0 -0.389790 -1.247721 -1.706732 19 8 0 -1.778972 1.113546 0.060540 20 8 0 -1.755163 -1.166900 -0.095566 21 6 0 -2.567305 -0.049802 0.248608 22 1 0 -2.868741 -0.126262 1.296541 23 1 0 -3.454136 -0.014541 -0.409654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410306 0.000000 3 H 2.165608 1.086387 0.000000 4 H 1.086281 2.166074 2.489396 0.000000 5 C 1.381695 2.399680 3.372790 2.142520 0.000000 6 H 2.133336 3.382678 4.263083 2.454291 1.088483 7 C 2.402605 1.383904 2.147043 3.380283 2.732660 8 H 3.385139 2.135749 2.460780 4.271196 3.811576 9 C 2.524244 2.930194 4.016458 3.495711 1.515627 10 C 2.909694 2.510064 3.484179 3.994470 2.559149 11 H 3.047831 3.563692 4.614789 3.904193 2.133248 12 H 3.375014 3.815560 4.887815 4.279805 2.152556 13 H 3.425456 2.957230 3.823079 4.455574 3.233583 14 H 3.864732 3.394779 4.294054 4.946765 3.361725 15 C 2.815499 3.139558 3.868723 3.411201 2.282252 16 C 3.175655 2.847561 3.444697 3.928041 3.003551 17 H 3.442043 3.967293 4.810461 4.043476 2.492696 18 H 3.977323 3.482923 4.112401 4.847573 3.663248 19 O 3.053938 3.508783 3.936652 3.212762 2.941506 20 O 3.600095 3.083696 3.238462 4.083292 3.870699 21 C 3.737437 3.693781 3.812740 3.901490 3.966772 22 H 3.828351 3.761659 3.600158 3.736459 4.376386 23 H 4.786643 4.755452 4.881094 4.949302 4.854751 6 7 8 9 10 6 H 0.000000 7 C 3.815629 0.000000 8 H 4.888921 1.087900 0.000000 9 C 2.214979 2.555712 3.535792 0.000000 10 C 3.540818 1.512973 2.222908 1.556548 0.000000 11 H 2.557325 3.318289 4.264798 1.097582 2.180226 12 H 2.518461 3.280254 4.156810 1.098106 2.203780 13 H 4.169522 2.122793 2.615476 2.178913 1.098215 14 H 4.256484 2.158151 2.494697 2.201885 1.096857 15 C 2.690241 3.024020 3.756319 2.819495 3.247988 16 C 3.747233 2.321188 2.715074 3.154846 2.872967 17 H 2.597134 3.733914 4.516735 2.765075 3.530190 18 H 4.446347 2.540554 2.672148 3.361635 2.786577 19 O 3.107548 3.835352 4.503029 3.943120 4.402162 20 O 4.573348 2.926879 3.036374 4.343888 3.951924 21 C 4.367395 3.930079 4.276952 4.812627 4.842672 22 H 4.758354 4.303165 4.609611 5.406324 5.406791 23 H 5.155459 4.839673 5.096883 5.598861 5.648204 11 12 13 14 15 11 H 0.000000 12 H 1.744147 0.000000 13 H 2.281110 2.934433 0.000000 14 H 2.853839 2.346841 1.746593 0.000000 15 C 3.858866 2.723524 4.307132 3.463760 0.000000 16 C 4.244578 3.201515 3.926125 2.891388 1.386797 17 H 3.707072 2.284082 4.566299 3.609153 1.081325 18 H 4.414339 3.246679 3.798146 2.402414 2.214440 19 O 4.895740 3.982043 5.399768 4.751558 1.394224 20 O 5.398390 4.529566 4.900791 4.071653 2.265254 21 C 5.834061 4.923881 5.827161 5.083415 2.244093 22 H 6.355109 5.682888 6.293911 5.795268 3.101596 23 H 6.649416 5.531451 6.680677 5.724814 2.844087 16 17 18 19 20 16 C 0.000000 17 H 2.213203 0.000000 18 H 1.080528 2.691906 0.000000 19 O 2.256107 2.113305 3.260163 0.000000 20 O 1.391926 3.257071 2.113440 2.285907 0.000000 21 C 2.239891 3.150244 3.162267 1.417821 1.423355 22 H 3.095133 4.049982 4.052470 2.062139 2.064206 23 H 2.842312 3.521779 3.548713 2.073605 2.076799 21 22 23 21 C 0.000000 22 H 1.093103 0.000000 23 H 1.104999 1.807282 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 0.840365 0.750963 1.445130 2 6 0 0.804682 -0.658351 1.484161 3 1 0 0.346870 -1.162825 2.330419 4 1 0 0.423659 1.324606 2.268111 5 6 0 1.118519 1.370642 0.241921 6 1 0 1.005882 2.450654 0.166545 7 6 0 1.093858 -1.360574 0.327246 8 1 0 0.928678 -2.435658 0.306354 9 6 0 2.057263 0.738825 -0.766389 10 6 0 2.102580 -0.813332 -0.658702 11 1 0 3.064582 1.142345 -0.601564 12 1 0 1.782808 1.055970 -1.781244 13 1 0 3.101122 -1.121110 -0.320673 14 1 0 1.970991 -1.279222 -1.642941 15 6 0 -0.760111 0.706353 -0.870798 16 6 0 -0.757424 -0.680202 -0.896584 17 1 0 -0.476599 1.373013 -1.673575 18 1 0 -0.430306 -1.318313 -1.704884 19 8 0 -1.799213 1.129955 -0.043338 20 8 0 -1.794533 -1.155270 -0.098979 21 6 0 -2.597206 -0.017352 0.195637 22 1 0 -2.898997 -0.045116 1.245886 23 1 0 -3.483883 -0.003655 -0.463634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9565000 0.9973726 0.9259373 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0902861862 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.017030 -0.000034 -0.002972 Ang= -1.98 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=329173426. 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) = -500.508195936 A.U. after 12 cycles NFock= 12 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 -0.000421011 -0.000300597 0.001285967 2 6 0.000344219 -0.001475783 -0.001326799 3 1 0.000010326 -0.000047601 -0.000048805 4 1 -0.000034012 -0.000046363 -0.000019472 5 6 0.001081045 0.000955239 -0.001369303 6 1 -0.000224500 -0.000014616 0.000140541 7 6 -0.001036372 0.000809740 0.001626624 8 1 0.000304944 -0.000065294 -0.000036762 9 6 -0.000115542 0.000175661 -0.000082965 10 6 0.000159623 0.000292774 -0.000056521 11 1 -0.000044966 -0.000057169 0.000222922 12 1 0.000235658 -0.000010504 -0.000071480 13 1 0.000013070 -0.000028542 -0.000144707 14 1 -0.000208439 0.000087474 -0.000030809 15 6 -0.001758619 -0.003344316 -0.000766107 16 6 0.001567646 0.002480453 0.000506215 17 1 0.000254167 -0.000162115 0.000064362 18 1 -0.000166859 -0.000239661 0.000020150 19 8 0.000907134 0.001481192 0.000265804 20 8 -0.001126696 0.001141969 -0.000171716 21 6 0.000303800 -0.001592026 -0.000346792 22 1 0.000030930 0.000125195 0.000239245 23 1 -0.000075546 -0.000165110 0.000100407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003344316 RMS 0.000828026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002117711 RMS 0.000316395 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03440 -0.00092 0.00173 0.00279 0.00718 Eigenvalues --- 0.01414 0.01570 0.01766 0.01863 0.02582 Eigenvalues --- 0.02693 0.02784 0.03163 0.03522 0.03763 Eigenvalues --- 0.03912 0.03998 0.04291 0.04533 0.04700 Eigenvalues --- 0.04987 0.06313 0.06930 0.07215 0.07458 Eigenvalues --- 0.07712 0.07745 0.08355 0.08566 0.09594 Eigenvalues --- 0.09736 0.10128 0.10311 0.10811 0.11291 Eigenvalues --- 0.11381 0.12766 0.15237 0.17769 0.18450 Eigenvalues --- 0.22965 0.24570 0.24752 0.25546 0.27247 Eigenvalues --- 0.27851 0.28863 0.30256 0.30389 0.30662 Eigenvalues --- 0.31488 0.31622 0.32658 0.32725 0.33835 Eigenvalues --- 0.34788 0.35507 0.35551 0.36367 0.36403 Eigenvalues --- 0.36590 0.37751 0.49680 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D73 1 0.57112 0.56190 -0.17040 0.15840 0.13309 D76 D9 D15 D12 R17 1 -0.12620 0.12470 -0.12118 -0.11941 -0.11888 RFO step: Lambda0=7.722854600D-06 Lambda=-1.39909429D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08046912 RMS(Int)= 0.00402775 Iteration 2 RMS(Cart)= 0.00490432 RMS(Int)= 0.00101166 Iteration 3 RMS(Cart)= 0.00002012 RMS(Int)= 0.00101159 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66509 0.00043 0.00000 0.00046 -0.00082 2.66428 R2 2.05277 -0.00002 0.00000 0.00002 0.00002 2.05279 R3 2.61103 0.00135 0.00000 0.02007 0.01943 2.63045 R4 2.05297 -0.00002 0.00000 -0.00080 -0.00080 2.05217 R5 2.61520 -0.00156 0.00000 -0.01486 -0.01543 2.59977 R6 2.05693 0.00001 0.00000 -0.00114 -0.00114 2.05580 R7 2.86412 -0.00030 0.00000 -0.00869 -0.00816 2.85596 R8 4.31283 0.00044 0.00000 0.09862 0.09824 4.41107 R9 2.05583 0.00002 0.00000 0.00127 0.00127 2.05711 R10 2.85910 0.00035 0.00000 0.00813 0.00895 2.86806 R11 4.38641 -0.00013 0.00000 -0.15679 -0.15668 4.22973 R12 2.94145 -0.00023 0.00000 0.00018 0.00193 2.94338 R13 2.07413 -0.00002 0.00000 0.00072 0.00072 2.07485 R14 2.07512 0.00000 0.00000 -0.00146 -0.00146 2.07366 R15 2.07533 -0.00002 0.00000 -0.00149 -0.00149 2.07384 R16 2.07276 0.00002 0.00000 0.00125 0.00125 2.07400 R17 2.62067 -0.00212 0.00000 -0.02924 -0.03038 2.59029 R18 2.04341 -0.00009 0.00000 -0.00243 -0.00243 2.04098 R19 2.63470 0.00001 0.00000 -0.00758 -0.00781 2.62690 R20 2.04190 0.00007 0.00000 0.00360 0.00360 2.04550 R21 2.63036 0.00023 0.00000 0.01648 0.01627 2.64663 R22 2.67929 0.00069 0.00000 0.02299 0.02350 2.70280 R23 2.68975 -0.00120 0.00000 -0.02685 -0.02630 2.66345 R24 2.06566 0.00021 0.00000 0.00107 0.00107 2.06673 R25 2.08814 0.00000 0.00000 -0.00028 -0.00028 2.08787 A1 2.09097 0.00012 0.00000 -0.00065 -0.00071 2.09027 A2 2.06846 -0.00036 0.00000 0.00557 0.00520 2.07366 A3 2.09455 0.00022 0.00000 -0.00123 -0.00110 2.09344 A4 2.09007 0.00002 0.00000 0.00078 0.00059 2.09066 A5 2.06990 0.00011 0.00000 -0.00743 -0.00793 2.06197 A6 2.09859 -0.00013 0.00000 0.00002 0.00008 2.09867 A7 2.07656 0.00007 0.00000 -0.00236 -0.00313 2.07343 A8 2.11421 -0.00001 0.00000 -0.00825 -0.00872 2.10549 A9 1.69947 -0.00035 0.00000 -0.00891 -0.00894 1.69053 A10 2.01712 -0.00002 0.00000 0.01770 0.01896 2.03607 A11 1.74148 0.00012 0.00000 -0.00030 0.00091 1.74239 A12 1.63498 0.00014 0.00000 -0.00784 -0.00952 1.62547 A13 2.07804 -0.00018 0.00000 0.00199 0.00111 2.07915 A14 2.09504 0.00027 0.00000 0.00831 0.00775 2.10279 A15 1.69650 0.00004 0.00000 0.00852 0.00912 1.70563 A16 2.03326 -0.00011 0.00000 -0.02283 -0.02173 2.01152 A17 1.72991 0.00019 0.00000 0.00468 0.00582 1.73572 A18 1.65303 -0.00017 0.00000 0.01708 0.01498 1.66801 A19 1.96893 -0.00018 0.00000 -0.00350 -0.00572 1.96321 A20 1.89154 0.00005 0.00000 -0.00242 -0.00183 1.88971 A21 1.91733 0.00011 0.00000 0.00789 0.00866 1.92599 A22 1.90657 0.00011 0.00000 0.00128 0.00206 1.90863 A23 1.93822 -0.00005 0.00000 -0.00483 -0.00429 1.93393 A24 1.83588 -0.00002 0.00000 0.00197 0.00163 1.83750 A25 1.96747 0.00017 0.00000 0.00757 0.00566 1.97313 A26 1.87995 -0.00011 0.00000 -0.00091 -0.00032 1.87964 A27 1.92958 0.00002 0.00000 -0.00893 -0.00836 1.92122 A28 1.90417 0.00006 0.00000 -0.00008 0.00056 1.90472 A29 1.93690 -0.00020 0.00000 0.00150 0.00202 1.93892 A30 1.84029 0.00005 0.00000 0.00041 0.00010 1.84039 A31 1.87390 -0.00002 0.00000 -0.02570 -0.02871 1.84519 A32 1.53748 -0.00006 0.00000 -0.00556 -0.00396 1.53352 A33 1.80873 -0.00046 0.00000 -0.03930 -0.03732 1.77141 A34 2.21693 -0.00012 0.00000 0.00156 -0.00053 2.21640 A35 1.89257 0.00054 0.00000 0.03097 0.03145 1.92402 A36 2.03611 -0.00017 0.00000 0.00394 0.00306 2.03917 A37 1.85960 0.00044 0.00000 0.04198 0.03879 1.89838 A38 1.55065 -0.00003 0.00000 0.01842 0.01997 1.57062 A39 1.76409 -0.00023 0.00000 0.02289 0.02508 1.78917 A40 2.22050 -0.00005 0.00000 -0.00817 -0.01077 2.20973 A41 1.90619 -0.00005 0.00000 -0.02161 -0.02165 1.88454 A42 2.04055 -0.00002 0.00000 -0.01257 -0.01383 2.02672 A43 1.84798 -0.00051 0.00000 -0.01633 -0.01726 1.83072 A44 1.83996 0.00029 0.00000 0.01250 0.01185 1.85181 A45 1.86988 -0.00024 0.00000 -0.00002 -0.00035 1.86953 A46 1.91547 -0.00002 0.00000 -0.01045 -0.01071 1.90476 A47 1.91882 0.00017 0.00000 -0.00460 -0.00421 1.91461 A48 1.91162 0.00016 0.00000 0.01011 0.00966 1.92127 A49 1.91657 -0.00005 0.00000 0.00487 0.00545 1.92202 A50 1.93052 -0.00002 0.00000 0.00014 0.00007 1.93058 D1 0.01621 -0.00004 0.00000 -0.01843 -0.01844 -0.00223 D2 2.92189 -0.00010 0.00000 -0.04970 -0.05037 2.87152 D3 -2.86820 -0.00001 0.00000 -0.03418 -0.03340 -2.90161 D4 0.03748 -0.00007 0.00000 -0.06546 -0.06533 -0.02786 D5 2.98716 -0.00011 0.00000 -0.01094 -0.01180 2.97536 D6 -0.57951 0.00000 0.00000 0.01233 0.01214 -0.56738 D7 1.14562 -0.00006 0.00000 -0.00447 -0.00657 1.13905 D8 0.10328 -0.00006 0.00000 -0.02682 -0.02686 0.07642 D9 2.81980 0.00005 0.00000 -0.00355 -0.00292 2.81688 D10 -1.73826 -0.00001 0.00000 -0.02035 -0.02162 -1.75988 D11 -2.98717 -0.00006 0.00000 -0.00850 -0.00792 -2.99509 D12 0.57966 0.00001 0.00000 0.02991 0.03004 0.60970 D13 -1.16066 0.00013 0.00000 0.00273 0.00483 -1.15583 D14 -0.08267 -0.00010 0.00000 -0.03984 -0.03994 -0.12261 D15 -2.79903 -0.00003 0.00000 -0.00143 -0.00198 -2.80101 D16 1.74384 0.00009 0.00000 -0.02861 -0.02718 1.71665 D17 0.47382 -0.00002 0.00000 0.07156 0.07137 0.54519 D18 -1.63961 -0.00007 0.00000 0.07387 0.07367 -1.56594 D19 2.64651 -0.00013 0.00000 0.06869 0.06815 2.71465 D20 -3.07922 0.00011 0.00000 0.08973 0.08991 -2.98931 D21 1.09053 0.00005 0.00000 0.09204 0.09222 1.18275 D22 -0.90654 0.00000 0.00000 0.08686 0.08669 -0.81985 D23 -1.28717 0.00031 0.00000 0.08851 0.08927 -1.19790 D24 2.88258 0.00026 0.00000 0.09082 0.09157 2.97415 D25 0.88551 0.00020 0.00000 0.08564 0.08605 0.97156 D26 -1.05101 0.00001 0.00000 0.12121 0.11895 -0.93206 D27 2.99163 0.00017 0.00000 0.12688 0.12631 3.11794 D28 0.94972 0.00040 0.00000 0.12762 0.12684 1.07656 D29 3.11685 0.00000 0.00000 0.12625 0.12447 -3.04187 D30 0.87631 0.00016 0.00000 0.13192 0.13183 1.00813 D31 -1.16561 0.00039 0.00000 0.13266 0.13236 -1.03325 D32 1.07929 -0.00003 0.00000 0.10988 0.10701 1.18630 D33 -1.16125 0.00013 0.00000 0.11555 0.11436 -1.04689 D34 3.08002 0.00036 0.00000 0.11629 0.11489 -3.08827 D35 -0.62481 -0.00015 0.00000 0.05455 0.05457 -0.57024 D36 1.47679 -0.00004 0.00000 0.05850 0.05856 1.53534 D37 -2.80406 -0.00003 0.00000 0.05379 0.05415 -2.74990 D38 2.93148 -0.00005 0.00000 0.08639 0.08608 3.01756 D39 -1.25011 0.00006 0.00000 0.09034 0.09007 -1.16004 D40 0.75223 0.00006 0.00000 0.08563 0.08566 0.83789 D41 1.14018 -0.00016 0.00000 0.07652 0.07616 1.21634 D42 -3.04141 -0.00005 0.00000 0.08047 0.08015 -2.96126 D43 -1.03907 -0.00004 0.00000 0.07576 0.07575 -0.96332 D44 0.94249 0.00026 0.00000 0.11834 0.12008 1.06257 D45 -3.09448 0.00030 0.00000 0.12527 0.12592 -2.96856 D46 -1.04861 0.00026 0.00000 0.11807 0.11869 -0.92992 D47 3.05566 0.00013 0.00000 0.12380 0.12517 -3.10235 D48 -0.98130 0.00017 0.00000 0.13072 0.13101 -0.85029 D49 1.06457 0.00013 0.00000 0.12353 0.12378 1.18835 D50 -1.17126 0.00002 0.00000 0.10500 0.10731 -1.06395 D51 1.07496 0.00005 0.00000 0.11193 0.11315 1.18811 D52 3.12083 0.00002 0.00000 0.10473 0.10592 -3.05643 D53 0.10541 -0.00013 0.00000 -0.10219 -0.10207 0.00334 D54 -1.98224 -0.00015 0.00000 -0.10580 -0.10568 -2.08792 D55 2.28066 -0.00013 0.00000 -0.10710 -0.10728 2.17337 D56 2.21027 -0.00012 0.00000 -0.10666 -0.10669 2.10358 D57 0.12263 -0.00014 0.00000 -0.11028 -0.11030 0.01233 D58 -1.89767 -0.00012 0.00000 -0.11158 -0.11190 -2.00957 D59 -2.05579 -0.00011 0.00000 -0.10627 -0.10594 -2.16173 D60 2.13975 -0.00012 0.00000 -0.10989 -0.10955 2.03020 D61 0.11946 -0.00011 0.00000 -0.11119 -0.11116 0.00830 D62 0.05962 0.00022 0.00000 -0.12175 -0.12219 -0.06257 D63 -1.71185 -0.00009 0.00000 -0.17771 -0.17649 -1.88834 D64 1.95169 0.00013 0.00000 -0.08529 -0.08502 1.86667 D65 1.82376 0.00006 0.00000 -0.14977 -0.15121 1.67255 D66 0.05228 -0.00025 0.00000 -0.20573 -0.20551 -0.15323 D67 -2.56736 -0.00002 0.00000 -0.11332 -0.11404 -2.68140 D68 -1.88434 0.00050 0.00000 -0.07854 -0.07942 -1.96376 D69 2.62737 0.00019 0.00000 -0.13451 -0.13372 2.49365 D70 0.00773 0.00042 0.00000 -0.04209 -0.04225 -0.03452 D71 -2.20273 -0.00018 0.00000 0.07838 0.08117 -2.12156 D72 -0.21539 -0.00020 0.00000 0.04352 0.04328 -0.17210 D73 2.42615 0.00017 0.00000 0.10427 0.10439 2.53054 D74 2.15768 0.00010 0.00000 0.07829 0.07570 2.23337 D75 0.20188 -0.00027 0.00000 0.02862 0.02890 0.23078 D76 -2.47829 -0.00006 0.00000 0.10844 0.10811 -2.37018 D77 0.33952 -0.00007 0.00000 -0.02841 -0.02722 0.31230 D78 2.41364 -0.00003 0.00000 -0.02207 -0.02176 2.39188 D79 -1.74239 0.00003 0.00000 -0.03168 -0.03121 -1.77360 D80 -0.33338 0.00021 0.00000 -0.00213 -0.00290 -0.33628 D81 -2.40998 0.00028 0.00000 0.00482 0.00481 -2.40517 D82 1.74998 0.00024 0.00000 -0.00495 -0.00512 1.74486 Item Value Threshold Converged? Maximum Force 0.002118 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.359833 0.001800 NO RMS Displacement 0.080393 0.001200 NO Predicted change in Energy=-1.055984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830319 0.660751 1.537690 2 6 0 0.854770 -0.748247 1.494435 3 1 0 0.421125 -1.320582 2.309111 4 1 0 0.375880 1.166448 2.384913 5 6 0 1.119705 1.372664 0.377072 6 1 0 0.949693 2.447114 0.365202 7 6 0 1.132569 -1.355788 0.291782 8 1 0 1.021051 -2.435166 0.205183 9 6 0 2.104032 0.830693 -0.633582 10 6 0 2.113299 -0.726145 -0.680413 11 1 0 3.105706 1.192721 -0.366925 12 1 0 1.900237 1.249332 -1.627237 13 1 0 3.116930 -1.087774 -0.422924 14 1 0 1.922863 -1.091821 -1.697544 15 6 0 -0.731666 0.662554 -0.854528 16 6 0 -0.707484 -0.707065 -0.805138 17 1 0 -0.384304 1.289926 -1.662133 18 1 0 -0.459492 -1.378001 -1.617546 19 8 0 -1.780641 1.153022 -0.085469 20 8 0 -1.734260 -1.126951 0.049804 21 6 0 -2.553960 0.000311 0.259308 22 1 0 -2.842716 0.064153 1.312233 23 1 0 -3.448554 -0.054857 -0.386723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409874 0.000000 3 H 2.165228 1.085962 0.000000 4 H 1.086292 2.165258 2.488597 0.000000 5 C 1.391976 2.411836 3.387383 2.151098 0.000000 6 H 2.140110 3.390355 4.272435 2.459390 1.087882 7 C 2.389576 1.375737 2.139394 3.363844 2.729815 8 H 3.375894 2.129675 2.455346 4.259001 3.812984 9 C 2.523023 2.929533 4.014922 3.494360 1.511309 10 C 2.913674 2.512836 3.486267 3.999594 2.551568 11 H 3.014621 3.506955 4.548059 3.876242 2.128406 12 H 3.392332 3.850735 4.928191 4.292770 2.154459 13 H 3.482806 2.984780 3.845202 4.525353 3.268434 14 H 3.838216 3.383430 4.284954 4.915220 3.320057 15 C 2.857010 3.166191 3.907731 3.460425 2.334238 16 C 3.118430 2.780355 3.368785 3.854887 3.010235 17 H 3.479948 3.956435 4.820192 4.119673 2.535201 18 H 3.971856 3.436321 4.024602 4.815781 3.746801 19 O 3.113534 3.613352 4.086625 3.279261 2.945198 20 O 3.462189 2.988889 3.128521 3.894240 3.807925 21 C 3.677470 3.702070 3.846762 3.802898 3.923396 22 H 3.727995 3.790066 3.682922 3.567220 4.276389 23 H 4.745968 4.747435 4.883031 4.878508 4.846667 6 7 8 9 10 6 H 0.000000 7 C 3.808004 0.000000 8 H 4.885423 1.088573 0.000000 9 C 2.223260 2.565295 3.541498 0.000000 10 C 3.537917 1.517711 2.213151 1.557569 0.000000 11 H 2.599597 3.289691 4.223110 1.097962 2.182932 12 H 2.511578 3.325448 4.207880 1.097334 2.200995 13 H 4.220603 2.126106 2.569570 2.179646 1.097430 14 H 4.210230 2.156772 2.497641 2.204744 1.097516 15 C 2.738496 2.977096 3.713607 2.849258 3.170587 16 C 3.750303 2.238274 2.644791 3.209167 2.823604 17 H 2.688628 3.621946 4.397522 2.731415 3.356536 18 H 4.533056 2.486099 2.575257 3.523942 2.814674 19 O 3.054914 3.863061 4.561694 3.936370 4.364401 20 O 4.480739 2.886109 3.054065 4.362554 3.936696 21 C 4.274768 3.928174 4.326105 4.814943 4.816027 22 H 4.577962 4.342861 4.732954 5.370670 5.399749 23 H 5.115645 4.810351 5.098391 5.628174 5.609910 11 12 13 14 15 11 H 0.000000 12 H 1.744919 0.000000 13 H 2.281211 2.897029 0.000000 14 H 2.896342 2.342318 1.746559 0.000000 15 C 3.904389 2.805049 4.249896 3.291661 0.000000 16 C 4.282713 3.362074 3.862275 2.804131 1.370722 17 H 3.723866 2.285168 4.409959 3.316171 1.080038 18 H 4.569825 3.531472 3.781818 2.400816 2.195481 19 O 4.894607 3.991890 5.396410 4.621044 1.390093 20 O 5.383290 4.654972 4.874326 4.053272 2.241727 21 C 5.817717 4.995896 5.814496 5.006393 2.236057 22 H 6.283069 5.704449 6.313088 5.753762 3.083742 23 H 6.671968 5.643523 6.646337 5.625448 2.848684 16 17 18 19 20 16 C 0.000000 17 H 2.197011 0.000000 18 H 1.082433 2.669358 0.000000 19 O 2.264843 2.110537 3.240181 0.000000 20 O 1.400536 3.254905 2.113792 2.284454 0.000000 21 C 2.245640 3.172136 3.131951 1.430258 1.409440 22 H 3.104393 4.048847 4.042668 2.065723 2.059400 23 H 2.848492 3.581164 3.492867 2.081264 2.068512 21 22 23 21 C 0.000000 22 H 1.093666 0.000000 23 H 1.104852 1.807665 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 0.796025 0.565841 1.523208 2 6 0 0.815512 -0.838166 1.396203 3 1 0 0.376578 -1.456312 2.173728 4 1 0 0.340098 1.021949 2.397351 5 6 0 1.092572 1.344472 0.408134 6 1 0 0.926525 2.418373 0.459646 7 6 0 1.095829 -1.374090 0.160541 8 1 0 0.980721 -2.445956 0.009395 9 6 0 2.078891 0.859834 -0.629341 10 6 0 2.082669 -0.691477 -0.768778 11 1 0 3.080820 1.201461 -0.337877 12 1 0 1.880539 1.337683 -1.597049 13 1 0 3.083954 -1.071681 -0.529557 14 1 0 1.894910 -0.995200 -1.806583 15 6 0 -0.756508 0.716131 -0.870442 16 6 0 -0.737512 -0.654082 -0.902624 17 1 0 -0.403684 1.389128 -1.637953 18 1 0 -0.488769 -1.276408 -1.752622 19 8 0 -1.806710 1.163995 -0.077440 20 8 0 -1.769171 -1.120151 -0.078027 21 6 0 -2.585577 -0.004198 0.195196 22 1 0 -2.878243 -0.002047 1.248974 23 1 0 -3.477814 -0.017336 -0.456292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9613879 1.0051168 0.9326293 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.4755977930 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998957 -0.045549 0.002278 -0.002150 Ang= -5.23 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=329173426. 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) = -500.507551872 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0092 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 0.001669592 0.004498582 -0.006673270 2 6 -0.001863621 0.004047374 0.007071220 3 1 0.000131698 0.000100101 0.000253840 4 1 0.000202190 0.000254887 0.000102512 5 6 -0.003126477 -0.004577041 0.007052711 6 1 0.000302743 0.000057687 -0.000304232 7 6 0.003177128 -0.003747701 -0.007871280 8 1 -0.000250380 -0.000028021 0.000365534 9 6 0.000254925 -0.000749791 -0.000251744 10 6 0.000064227 -0.000448551 0.000465321 11 1 0.000145522 -0.000285700 0.000044734 12 1 0.000103370 0.000354815 0.000078727 13 1 0.000052886 -0.000113709 -0.000195812 14 1 -0.000109519 0.000177203 0.000017489 15 6 0.002277668 0.014945773 -0.001015188 16 6 -0.002978325 -0.012661198 0.001124992 17 1 -0.001175217 0.000674802 -0.000341729 18 1 0.001497839 0.000358145 0.000337389 19 8 -0.001020814 -0.004064062 0.000113900 20 8 0.001731643 -0.004263515 -0.000600232 21 6 -0.000804481 0.005122179 0.000099024 22 1 -0.000099674 -0.000627965 0.000026956 23 1 -0.000182924 0.000975705 0.000099136 ------------------------------------------------------------------- Cartesian Forces: Max 0.014945773 RMS 0.003357671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010689848 RMS 0.001403606 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 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03472 -0.00098 0.00164 0.00256 0.00726 Eigenvalues --- 0.01418 0.01572 0.01773 0.01864 0.02603 Eigenvalues --- 0.02707 0.02785 0.03161 0.03524 0.03764 Eigenvalues --- 0.03916 0.03999 0.04291 0.04534 0.04719 Eigenvalues --- 0.04990 0.06314 0.06936 0.07215 0.07464 Eigenvalues --- 0.07713 0.07752 0.08357 0.08582 0.09623 Eigenvalues --- 0.09744 0.10126 0.10312 0.10836 0.11272 Eigenvalues --- 0.11359 0.12776 0.15247 0.17925 0.18552 Eigenvalues --- 0.23026 0.24634 0.24772 0.25562 0.27269 Eigenvalues --- 0.27892 0.28915 0.30257 0.30660 0.31200 Eigenvalues --- 0.31495 0.31629 0.32660 0.32731 0.33867 Eigenvalues --- 0.34788 0.35512 0.35554 0.36367 0.36404 Eigenvalues --- 0.36598 0.37769 0.49720 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 -0.58459 -0.54776 -0.17125 0.15638 0.13856 R17 D12 D35 D9 D15 1 0.12355 0.12333 -0.12198 -0.12146 0.12089 RFO step: Lambda0=5.202297392D-05 Lambda=-1.54791384D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05343369 RMS(Int)= 0.00318320 Iteration 2 RMS(Cart)= 0.00298299 RMS(Int)= 0.00081034 Iteration 3 RMS(Cart)= 0.00001070 RMS(Int)= 0.00081028 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66428 0.00040 0.00000 0.00179 0.00060 2.66488 R2 2.05279 0.00011 0.00000 -0.00089 -0.00089 2.05190 R3 2.63045 -0.00681 0.00000 -0.00027 -0.00090 2.62955 R4 2.05217 0.00009 0.00000 0.00143 0.00143 2.05360 R5 2.59977 0.00746 0.00000 0.00277 0.00226 2.60202 R6 2.05580 0.00001 0.00000 0.00080 0.00080 2.05660 R7 2.85596 0.00160 0.00000 0.00652 0.00705 2.86301 R8 4.41107 -0.00026 0.00000 -0.15903 -0.15908 4.25199 R9 2.05711 0.00002 0.00000 -0.00048 -0.00048 2.05662 R10 2.86806 -0.00065 0.00000 -0.00579 -0.00541 2.86265 R11 4.22973 0.00013 0.00000 0.17407 0.17412 4.40385 R12 2.94338 0.00081 0.00000 -0.00152 -0.00036 2.94302 R13 2.07485 0.00005 0.00000 -0.00065 -0.00065 2.07419 R14 2.07366 0.00004 0.00000 -0.00048 -0.00048 2.07318 R15 2.07384 0.00004 0.00000 0.00074 0.00074 2.07459 R16 2.07400 -0.00006 0.00000 0.00089 0.00089 2.07489 R17 2.59029 0.01069 0.00000 0.00594 0.00567 2.59596 R18 2.04098 0.00027 0.00000 0.00385 0.00385 2.04482 R19 2.62690 -0.00102 0.00000 0.01701 0.01703 2.64393 R20 2.04550 -0.00013 0.00000 -0.00408 -0.00408 2.04142 R21 2.64663 -0.00013 0.00000 -0.02095 -0.02115 2.62548 R22 2.70280 -0.00116 0.00000 -0.01773 -0.01747 2.68533 R23 2.66345 0.00492 0.00000 0.01819 0.01837 2.68183 R24 2.06673 0.00001 0.00000 0.00249 0.00249 2.06922 R25 2.08787 0.00004 0.00000 -0.00069 -0.00069 2.08718 A1 2.09027 -0.00063 0.00000 0.00412 0.00397 2.09424 A2 2.07366 0.00186 0.00000 -0.01543 -0.01518 2.05847 A3 2.09344 -0.00110 0.00000 0.00966 0.00954 2.10298 A4 2.09066 0.00036 0.00000 0.00022 -0.00025 2.09041 A5 2.06197 -0.00105 0.00000 0.01629 0.01640 2.07837 A6 2.09867 0.00074 0.00000 -0.00629 -0.00679 2.09188 A7 2.07343 -0.00064 0.00000 0.00697 0.00586 2.07928 A8 2.10549 0.00013 0.00000 -0.01536 -0.01676 2.08873 A9 1.69053 0.00160 0.00000 0.01352 0.01451 1.70505 A10 2.03607 0.00032 0.00000 -0.01382 -0.01319 2.02288 A11 1.74239 -0.00064 0.00000 -0.01261 -0.01189 1.73050 A12 1.62547 -0.00049 0.00000 0.05506 0.05401 1.67948 A13 2.07915 0.00080 0.00000 -0.00430 -0.00548 2.07367 A14 2.10279 -0.00138 0.00000 0.01784 0.01623 2.11902 A15 1.70563 -0.00023 0.00000 -0.02167 -0.02045 1.68518 A16 2.01152 0.00057 0.00000 0.01304 0.01377 2.02529 A17 1.73572 -0.00058 0.00000 0.01326 0.01395 1.74967 A18 1.66801 0.00080 0.00000 -0.05043 -0.05164 1.61637 A19 1.96321 0.00096 0.00000 0.00856 0.00667 1.96988 A20 1.88971 -0.00028 0.00000 -0.01335 -0.01282 1.87689 A21 1.92599 -0.00032 0.00000 0.00050 0.00111 1.92710 A22 1.90863 -0.00064 0.00000 -0.00250 -0.00165 1.90698 A23 1.93393 0.00008 0.00000 0.00192 0.00220 1.93613 A24 1.83750 0.00013 0.00000 0.00408 0.00379 1.84129 A25 1.97313 -0.00046 0.00000 -0.00635 -0.00822 1.96491 A26 1.87964 0.00038 0.00000 0.01511 0.01569 1.89533 A27 1.92122 -0.00003 0.00000 -0.00348 -0.00293 1.91830 A28 1.90472 -0.00033 0.00000 0.00198 0.00286 1.90759 A29 1.93892 0.00055 0.00000 -0.00173 -0.00153 1.93739 A30 1.84039 -0.00008 0.00000 -0.00476 -0.00504 1.83535 A31 1.84519 -0.00070 0.00000 0.04959 0.04864 1.89384 A32 1.53352 0.00061 0.00000 0.04334 0.04379 1.57731 A33 1.77141 0.00087 0.00000 -0.00416 -0.00292 1.76848 A34 2.21640 0.00058 0.00000 -0.00854 -0.01255 2.20385 A35 1.92402 -0.00143 0.00000 -0.02491 -0.02492 1.89910 A36 2.03917 0.00058 0.00000 -0.01096 -0.01199 2.02718 A37 1.89838 -0.00134 0.00000 -0.04804 -0.04871 1.84967 A38 1.57062 -0.00026 0.00000 -0.04347 -0.04274 1.52788 A39 1.78917 0.00172 0.00000 0.00080 0.00216 1.79133 A40 2.20973 0.00037 0.00000 0.01927 0.01530 2.22503 A41 1.88454 -0.00061 0.00000 0.02576 0.02556 1.91010 A42 2.02672 0.00035 0.00000 0.01116 0.00996 2.03668 A43 1.83072 0.00150 0.00000 0.01682 0.01625 1.84697 A44 1.85181 -0.00091 0.00000 -0.00058 -0.00180 1.85001 A45 1.86953 0.00141 0.00000 0.00348 0.00299 1.87252 A46 1.90476 0.00011 0.00000 0.00722 0.00717 1.91192 A47 1.91461 -0.00104 0.00000 0.00995 0.01023 1.92484 A48 1.92127 -0.00106 0.00000 -0.00612 -0.00612 1.91515 A49 1.92202 0.00076 0.00000 -0.00934 -0.00916 1.91286 A50 1.93058 -0.00015 0.00000 -0.00468 -0.00477 1.92581 D1 -0.00223 0.00012 0.00000 -0.01997 -0.02005 -0.02228 D2 2.87152 0.00042 0.00000 0.02106 0.02107 2.89260 D3 -2.90161 -0.00036 0.00000 -0.01373 -0.01380 -2.91541 D4 -0.02786 -0.00006 0.00000 0.02730 0.02732 -0.00053 D5 2.97536 0.00069 0.00000 0.02223 0.02248 2.99783 D6 -0.56738 0.00022 0.00000 -0.04318 -0.04272 -0.61010 D7 1.13905 0.00065 0.00000 0.02697 0.02600 1.16505 D8 0.07642 0.00014 0.00000 0.02927 0.02957 0.10600 D9 2.81688 -0.00033 0.00000 -0.03614 -0.03563 2.78125 D10 -1.75988 0.00010 0.00000 0.03402 0.03310 -1.72678 D11 -2.99509 0.00001 0.00000 0.01738 0.01706 -2.97803 D12 0.60970 -0.00012 0.00000 -0.05049 -0.05103 0.55867 D13 -1.15583 -0.00058 0.00000 0.01845 0.01949 -1.13634 D14 -0.12261 0.00024 0.00000 0.05966 0.05926 -0.06335 D15 -2.80101 0.00011 0.00000 -0.00821 -0.00883 -2.80984 D16 1.71665 -0.00035 0.00000 0.06074 0.06169 1.77834 D17 0.54519 0.00041 0.00000 0.09096 0.09109 0.63628 D18 -1.56594 0.00080 0.00000 0.09776 0.09770 -1.46824 D19 2.71465 0.00097 0.00000 0.10011 0.09975 2.81440 D20 -2.98931 -0.00026 0.00000 0.03150 0.03219 -2.95712 D21 1.18275 0.00013 0.00000 0.03831 0.03879 1.22154 D22 -0.81985 0.00030 0.00000 0.04065 0.04084 -0.77900 D23 -1.19790 -0.00119 0.00000 0.04391 0.04450 -1.15340 D24 2.97415 -0.00080 0.00000 0.05072 0.05111 3.02526 D25 0.97156 -0.00063 0.00000 0.05306 0.05316 1.02472 D26 -0.93206 -0.00019 0.00000 -0.06348 -0.06465 -0.99671 D27 3.11794 -0.00087 0.00000 -0.07725 -0.07877 3.03917 D28 1.07656 -0.00165 0.00000 -0.07486 -0.07581 1.00075 D29 -3.04187 0.00020 0.00000 -0.07139 -0.07175 -3.11361 D30 1.00813 -0.00048 0.00000 -0.08515 -0.08587 0.92227 D31 -1.03325 -0.00126 0.00000 -0.08276 -0.08291 -1.11616 D32 1.18630 0.00008 0.00000 -0.06765 -0.06853 1.11776 D33 -1.04689 -0.00061 0.00000 -0.08141 -0.08265 -1.12954 D34 -3.08827 -0.00139 0.00000 -0.07902 -0.07969 3.11522 D35 -0.57024 0.00082 0.00000 0.09872 0.09844 -0.47180 D36 1.53534 0.00038 0.00000 0.10758 0.10760 1.64294 D37 -2.74990 0.00047 0.00000 0.10841 0.10869 -2.64121 D38 3.01756 0.00061 0.00000 0.03780 0.03702 3.05457 D39 -1.16004 0.00016 0.00000 0.04666 0.04618 -1.11387 D40 0.83789 0.00026 0.00000 0.04749 0.04727 0.88516 D41 1.21634 0.00074 0.00000 0.04571 0.04509 1.26143 D42 -2.96126 0.00029 0.00000 0.05457 0.05425 -2.90701 D43 -0.96332 0.00038 0.00000 0.05539 0.05534 -0.90798 D44 1.06257 -0.00101 0.00000 -0.06570 -0.06441 0.99815 D45 -2.96856 -0.00109 0.00000 -0.07690 -0.07528 -3.04384 D46 -0.92992 -0.00060 0.00000 -0.07612 -0.07506 -1.00498 D47 -3.10235 -0.00038 0.00000 -0.07276 -0.07233 3.10851 D48 -0.85029 -0.00047 0.00000 -0.08397 -0.08320 -0.93349 D49 1.18835 0.00002 0.00000 -0.08319 -0.08298 1.10538 D50 -1.06395 0.00028 0.00000 -0.06863 -0.06775 -1.13169 D51 1.18811 0.00020 0.00000 -0.07983 -0.07861 1.10950 D52 -3.05643 0.00068 0.00000 -0.07905 -0.07839 -3.13482 D53 0.00334 0.00026 0.00000 -0.10697 -0.10688 -0.10354 D54 -2.08792 0.00032 0.00000 -0.12333 -0.12335 -2.21127 D55 2.17337 0.00030 0.00000 -0.11774 -0.11806 2.05531 D56 2.10358 0.00009 0.00000 -0.11997 -0.11988 1.98371 D57 0.01233 0.00014 0.00000 -0.13634 -0.13635 -0.12402 D58 -2.00957 0.00013 0.00000 -0.13074 -0.13106 -2.14062 D59 -2.16173 -0.00008 0.00000 -0.11539 -0.11500 -2.27673 D60 2.03020 -0.00003 0.00000 -0.13176 -0.13147 1.89872 D61 0.00830 -0.00004 0.00000 -0.12617 -0.12618 -0.11788 D62 -0.06257 -0.00102 0.00000 0.05934 0.05937 -0.00319 D63 -1.88834 0.00028 0.00000 0.14909 0.15026 -1.73808 D64 1.86667 0.00004 0.00000 0.04999 0.05036 1.91704 D65 1.67255 -0.00055 0.00000 0.15313 0.15204 1.82459 D66 -0.15323 0.00076 0.00000 0.24288 0.24294 0.08971 D67 -2.68140 0.00051 0.00000 0.14378 0.14304 -2.53836 D68 -1.96376 -0.00107 0.00000 0.05056 0.05046 -1.91329 D69 2.49365 0.00023 0.00000 0.14031 0.14136 2.63501 D70 -0.03452 -0.00001 0.00000 0.04121 0.04146 0.00694 D71 -2.12156 0.00065 0.00000 -0.05040 -0.04943 -2.17099 D72 -0.17210 -0.00024 0.00000 -0.00562 -0.00536 -0.17746 D73 2.53054 -0.00064 0.00000 -0.09530 -0.09507 2.43547 D74 2.23337 -0.00133 0.00000 -0.10708 -0.10775 2.12562 D75 0.23078 -0.00037 0.00000 -0.06366 -0.06390 0.16688 D76 -2.37018 -0.00064 0.00000 -0.15347 -0.15304 -2.52321 D77 0.31230 0.00046 0.00000 -0.03407 -0.03386 0.27845 D78 2.39188 0.00006 0.00000 -0.03544 -0.03551 2.35637 D79 -1.77360 -0.00070 0.00000 -0.03044 -0.03034 -1.80394 D80 -0.33628 -0.00022 0.00000 0.06191 0.06153 -0.27475 D81 -2.40517 -0.00059 0.00000 0.05458 0.05458 -2.35059 D82 1.74486 -0.00020 0.00000 0.07071 0.07045 1.81531 Item Value Threshold Converged? Maximum Force 0.010690 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.229631 0.001800 NO RMS Displacement 0.053514 0.001200 NO Predicted change in Energy=-1.212015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805089 0.692767 1.519487 2 6 0 0.847576 -0.716692 1.503320 3 1 0 0.434614 -1.278586 2.336802 4 1 0 0.342276 1.212299 2.353092 5 6 0 1.085206 1.367161 0.335005 6 1 0 0.927312 2.442912 0.287697 7 6 0 1.160552 -1.363397 0.328688 8 1 0 1.042728 -2.444104 0.277442 9 6 0 2.119262 0.807363 -0.620347 10 6 0 2.105168 -0.748672 -0.683525 11 1 0 3.104936 1.146892 -0.276939 12 1 0 1.991522 1.241381 -1.619795 13 1 0 3.117451 -1.128657 -0.493499 14 1 0 1.851632 -1.099299 -1.692660 15 6 0 -0.716146 0.689514 -0.830623 16 6 0 -0.725383 -0.683870 -0.859725 17 1 0 -0.443396 1.345302 -1.646976 18 1 0 -0.394024 -1.326659 -1.662232 19 8 0 -1.757951 1.130309 -0.007313 20 8 0 -1.767648 -1.156088 -0.071711 21 6 0 -2.545657 -0.019437 0.269974 22 1 0 -2.791243 -0.046671 1.336714 23 1 0 -3.468776 -0.006472 -0.336303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410192 0.000000 3 H 2.165984 1.086717 0.000000 4 H 1.085821 2.167590 2.492650 0.000000 5 C 1.391500 2.400806 3.380893 2.156062 0.000000 6 H 2.143654 3.386324 4.276813 2.474375 1.088306 7 C 2.402533 1.376932 2.136984 3.376684 2.731604 8 H 3.382174 2.127160 2.443193 4.262421 3.811935 9 C 2.513777 2.906869 3.991735 3.487548 1.515038 10 C 2.936191 2.522866 3.491982 4.021721 2.560170 11 H 2.953417 3.426068 4.454796 3.814922 2.121863 12 H 3.400543 3.859600 4.942556 4.301708 2.158349 13 H 3.566050 3.051120 3.902652 4.613540 3.323483 14 H 3.824218 3.371766 4.275119 4.897933 3.283634 15 C 2.799497 3.141644 3.902595 3.395527 2.250059 16 C 3.146129 2.838883 3.452110 3.880406 2.985355 17 H 3.465690 3.980300 4.850379 4.078666 2.503068 18 H 3.954654 3.454612 4.084265 4.807418 3.665206 19 O 3.015251 3.533015 4.013103 3.160568 2.873469 20 O 3.545300 3.084345 3.265868 3.992582 3.830271 21 C 3.646370 3.677136 3.839173 3.767852 3.887164 22 H 3.676110 3.703740 3.594989 3.526610 4.246081 23 H 4.711561 4.745473 4.899001 4.821034 4.803777 6 7 8 9 10 6 H 0.000000 7 C 3.813669 0.000000 8 H 4.888389 1.088317 0.000000 9 C 2.218177 2.555776 3.540761 0.000000 10 C 3.537912 1.514847 2.219623 1.557381 0.000000 11 H 2.596252 3.232486 4.177953 1.097616 2.181286 12 H 2.492939 3.357375 4.252354 1.097081 2.202232 13 H 4.261816 2.135544 2.574728 2.181890 1.097823 14 H 4.162143 2.152484 2.518756 2.203824 1.097985 15 C 2.650660 3.013377 3.760453 2.845637 3.170147 16 C 3.718164 2.330415 2.741859 3.220728 2.836770 17 H 2.612766 3.716578 4.502393 2.812572 3.436297 18 H 4.444976 2.526226 2.659938 3.457771 2.745522 19 O 3.003430 3.853457 4.549870 3.938640 4.348738 20 O 4.510519 2.962710 3.111126 4.389102 3.941955 21 C 4.257345 3.942798 4.330770 4.820553 4.803240 22 H 4.596315 4.285624 4.644252 5.354673 5.343128 23 H 5.070941 4.869716 5.164532 5.654129 5.633850 11 12 13 14 15 11 H 0.000000 12 H 1.746963 0.000000 13 H 2.285865 2.855405 0.000000 14 H 2.936053 2.345988 1.743888 0.000000 15 C 3.887985 2.873816 4.256274 3.245989 0.000000 16 C 4.285169 3.415534 3.885786 2.739958 1.373723 17 H 3.808809 2.437286 4.486715 3.353404 1.082074 18 H 4.503355 3.505347 3.706157 2.257342 2.204606 19 O 4.870384 4.083011 5.395262 4.565155 1.399105 20 O 5.393321 4.719722 4.903351 3.966093 2.255626 21 C 5.795570 5.074138 5.821000 4.934996 2.249673 22 H 6.228435 5.768437 6.279573 5.642821 3.089554 23 H 6.674388 5.746245 6.682993 5.598278 2.881964 16 17 18 19 20 16 C 0.000000 17 H 2.194726 0.000000 18 H 1.080275 2.672461 0.000000 19 O 2.254784 2.112527 3.261249 0.000000 20 O 1.389342 3.239144 2.108481 2.287325 0.000000 21 C 2.243008 3.155425 3.173605 1.421015 1.419162 22 H 3.081906 4.043808 4.047061 2.063828 2.064513 23 H 2.873854 3.563436 3.599316 2.080247 2.070135 21 22 23 21 C 0.000000 22 H 1.094984 0.000000 23 H 1.104486 1.805450 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 0.776776 0.729681 1.452668 2 6 0 0.810780 -0.679895 1.476717 3 1 0 0.392081 -1.215370 2.324604 4 1 0 0.314768 1.275477 2.269775 5 6 0 1.064303 1.368413 0.250328 6 1 0 0.913053 2.443305 0.171975 7 6 0 1.123146 -1.361620 0.321892 8 1 0 0.998931 -2.442624 0.301049 9 6 0 2.097640 0.775497 -0.685623 10 6 0 2.074311 -0.781594 -0.704567 11 1 0 3.084379 1.118773 -0.349067 12 1 0 1.975343 1.181653 -1.697387 13 1 0 3.083738 -1.162051 -0.500788 14 1 0 1.821503 -1.159275 -1.704075 15 6 0 -0.737826 0.668632 -0.900933 16 6 0 -0.755289 -0.704944 -0.890995 17 1 0 -0.458815 1.299286 -1.734787 18 1 0 -0.425565 -1.372274 -1.673903 19 8 0 -1.779260 1.138886 -0.093609 20 8 0 -1.802607 -1.148320 -0.092988 21 6 0 -2.574684 0.002216 0.213908 22 1 0 -2.823435 0.006814 1.280253 23 1 0 -3.495996 0.003431 -0.395247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9581454 1.0052688 0.9330212 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.2435517960 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999156 0.041065 0.000851 0.000797 Ang= 4.71 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=329173426. 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) = -500.507976279 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 0.001979519 0.002569447 -0.004777494 2 6 -0.000407226 0.002503092 0.004987101 3 1 -0.000538965 0.000208998 -0.000120532 4 1 -0.000107561 0.000131499 -0.000119990 5 6 -0.001254178 -0.003061702 0.004759268 6 1 -0.000092767 -0.000097234 0.000493928 7 6 0.001250193 -0.002267947 -0.004875877 8 1 0.000171964 -0.000026829 -0.000351397 9 6 -0.000111981 -0.000303561 -0.000227971 10 6 -0.000441196 0.000425811 0.000129366 11 1 0.000233270 -0.000142564 -0.000164620 12 1 -0.000232157 -0.000095788 -0.000028291 13 1 -0.000055290 0.000128657 0.000360284 14 1 0.000422261 0.000005951 -0.000041068 15 6 -0.000624612 0.011035076 0.000491266 16 6 -0.000235913 -0.009759710 -0.000080912 17 1 0.000924095 0.000056773 0.000440943 18 1 -0.000694580 -0.000087030 -0.000154448 19 8 -0.000696065 -0.001594743 -0.001488945 20 8 0.001368396 -0.001807248 0.000648023 21 6 -0.000946009 0.001795709 0.000727880 22 1 0.000172240 -0.000115009 -0.000499623 23 1 -0.000083438 0.000498351 -0.000106892 ------------------------------------------------------------------- Cartesian Forces: Max 0.011035076 RMS 0.002302720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008050288 RMS 0.000982745 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 8 9 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03468 0.00003 0.00183 0.00356 0.00683 Eigenvalues --- 0.01418 0.01581 0.01774 0.01864 0.02604 Eigenvalues --- 0.02704 0.02783 0.03163 0.03523 0.03767 Eigenvalues --- 0.03918 0.03999 0.04293 0.04546 0.04710 Eigenvalues --- 0.05005 0.06329 0.06941 0.07216 0.07466 Eigenvalues --- 0.07714 0.07768 0.08371 0.08592 0.09642 Eigenvalues --- 0.09758 0.10131 0.10319 0.10842 0.11314 Eigenvalues --- 0.11414 0.12794 0.15274 0.18054 0.18629 Eigenvalues --- 0.23137 0.24687 0.24824 0.25600 0.27268 Eigenvalues --- 0.28096 0.28973 0.30257 0.30661 0.31479 Eigenvalues --- 0.31612 0.31932 0.32662 0.32735 0.33903 Eigenvalues --- 0.34789 0.35522 0.35560 0.36382 0.36409 Eigenvalues --- 0.36608 0.37823 0.49739 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D73 1 -0.57216 -0.56199 -0.16402 0.16265 -0.13744 D76 D9 D15 R17 D12 1 0.13652 -0.12333 0.12330 0.12254 0.12186 RFO step: Lambda0=2.357386720D-05 Lambda=-1.03531999D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04720658 RMS(Int)= 0.00163228 Iteration 2 RMS(Cart)= 0.00203471 RMS(Int)= 0.00046822 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00046822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66488 0.00005 0.00000 0.00178 0.00176 2.66664 R2 2.05190 0.00002 0.00000 0.00069 0.00069 2.05259 R3 2.62955 -0.00487 0.00000 -0.02423 -0.02425 2.60530 R4 2.05360 0.00000 0.00000 -0.00101 -0.00101 2.05258 R5 2.60202 0.00471 0.00000 0.01707 0.01707 2.61909 R6 2.05660 -0.00010 0.00000 0.00020 0.00020 2.05680 R7 2.86301 0.00072 0.00000 -0.00124 -0.00128 2.86173 R8 4.25199 0.00013 0.00000 0.07309 0.07306 4.32505 R9 2.05662 0.00002 0.00000 -0.00012 -0.00012 2.05651 R10 2.86265 -0.00039 0.00000 -0.00146 -0.00130 2.86135 R11 4.40385 -0.00013 0.00000 -0.03737 -0.03742 4.36643 R12 2.94302 0.00009 0.00000 -0.00084 -0.00068 2.94234 R13 2.07419 0.00011 0.00000 0.00053 0.00053 2.07472 R14 2.07318 0.00001 0.00000 0.00062 0.00062 2.07381 R15 2.07459 -0.00003 0.00000 0.00001 0.00001 2.07460 R16 2.07489 -0.00006 0.00000 -0.00106 -0.00106 2.07383 R17 2.59596 0.00805 0.00000 0.03628 0.03612 2.63208 R18 2.04482 -0.00007 0.00000 -0.00151 -0.00151 2.04331 R19 2.64393 -0.00112 0.00000 -0.01322 -0.01323 2.63069 R20 2.04142 -0.00005 0.00000 0.00120 0.00120 2.04262 R21 2.62548 -0.00001 0.00000 0.00781 0.00781 2.63329 R22 2.68533 0.00007 0.00000 -0.00177 -0.00177 2.68356 R23 2.68183 0.00264 0.00000 0.00407 0.00410 2.68593 R24 2.06922 -0.00052 0.00000 -0.00450 -0.00450 2.06472 R25 2.08718 0.00013 0.00000 0.00198 0.00198 2.08916 A1 2.09424 -0.00047 0.00000 -0.00477 -0.00469 2.08955 A2 2.05847 0.00139 0.00000 0.01158 0.01144 2.06991 A3 2.10298 -0.00087 0.00000 -0.00678 -0.00672 2.09626 A4 2.09041 0.00024 0.00000 0.00134 0.00135 2.09176 A5 2.07837 -0.00078 0.00000 -0.00941 -0.00958 2.06878 A6 2.09188 0.00053 0.00000 0.00434 0.00435 2.09622 A7 2.07928 -0.00058 0.00000 -0.00683 -0.00694 2.07235 A8 2.08873 0.00007 0.00000 0.01746 0.01684 2.10557 A9 1.70505 0.00109 0.00000 -0.00656 -0.00618 1.69887 A10 2.02288 0.00039 0.00000 0.00020 0.00060 2.02348 A11 1.73050 -0.00043 0.00000 0.00881 0.00885 1.73935 A12 1.67948 -0.00040 0.00000 -0.02596 -0.02610 1.65338 A13 2.07367 0.00070 0.00000 0.00483 0.00475 2.07842 A14 2.11902 -0.00111 0.00000 -0.01222 -0.01275 2.10627 A15 1.68518 0.00016 0.00000 0.00975 0.01015 1.69533 A16 2.02529 0.00036 0.00000 -0.00035 0.00002 2.02531 A17 1.74967 -0.00058 0.00000 -0.01301 -0.01292 1.73675 A18 1.61637 0.00047 0.00000 0.02248 0.02217 1.63854 A19 1.96988 0.00062 0.00000 0.00139 -0.00008 1.96981 A20 1.87689 -0.00022 0.00000 0.00406 0.00447 1.88136 A21 1.92710 -0.00003 0.00000 -0.00144 -0.00094 1.92616 A22 1.90698 -0.00045 0.00000 -0.00252 -0.00207 1.90491 A23 1.93613 -0.00011 0.00000 0.00076 0.00118 1.93731 A24 1.84129 0.00014 0.00000 -0.00244 -0.00267 1.83862 A25 1.96491 -0.00015 0.00000 0.00573 0.00448 1.96938 A26 1.89533 0.00014 0.00000 -0.00926 -0.00886 1.88646 A27 1.91830 0.00003 0.00000 0.00396 0.00434 1.92263 A28 1.90759 -0.00035 0.00000 -0.00226 -0.00186 1.90573 A29 1.93739 0.00035 0.00000 -0.00090 -0.00057 1.93681 A30 1.83535 -0.00002 0.00000 0.00217 0.00198 1.83733 A31 1.89384 -0.00059 0.00000 -0.02215 -0.02218 1.87166 A32 1.57731 -0.00001 0.00000 -0.02834 -0.02812 1.54918 A33 1.76848 0.00116 0.00000 0.01120 0.01168 1.78016 A34 2.20385 0.00035 0.00000 0.01264 0.01183 2.21568 A35 1.89910 -0.00093 0.00000 -0.00463 -0.00533 1.89377 A36 2.02718 0.00039 0.00000 0.01774 0.01794 2.04512 A37 1.84967 -0.00101 0.00000 0.01176 0.01154 1.86121 A38 1.52788 0.00003 0.00000 0.01623 0.01619 1.54407 A39 1.79133 0.00122 0.00000 -0.01260 -0.01191 1.77942 A40 2.22503 0.00042 0.00000 -0.00281 -0.00296 2.22207 A41 1.91010 -0.00059 0.00000 -0.01141 -0.01201 1.89809 A42 2.03668 0.00015 0.00000 0.00594 0.00637 2.04305 A43 1.84697 0.00092 0.00000 -0.00656 -0.00931 1.83766 A44 1.85001 -0.00052 0.00000 -0.01255 -0.01507 1.83493 A45 1.87252 0.00106 0.00000 -0.00451 -0.00666 1.86585 A46 1.91192 -0.00035 0.00000 -0.00028 0.00029 1.91221 A47 1.92484 -0.00053 0.00000 -0.00611 -0.00563 1.91920 A48 1.91515 -0.00051 0.00000 -0.00236 -0.00194 1.91321 A49 1.91286 0.00026 0.00000 0.00557 0.00619 1.91905 A50 1.92581 0.00007 0.00000 0.00735 0.00731 1.93312 D1 -0.02228 0.00010 0.00000 0.02364 0.02365 0.00137 D2 2.89260 0.00009 0.00000 0.00571 0.00579 2.89838 D3 -2.91541 0.00001 0.00000 0.02449 0.02447 -2.89094 D4 -0.00053 0.00000 0.00000 0.00656 0.00661 0.00607 D5 2.99783 0.00031 0.00000 -0.00258 -0.00248 2.99535 D6 -0.61010 0.00011 0.00000 0.02315 0.02339 -0.58672 D7 1.16505 0.00032 0.00000 -0.00699 -0.00716 1.15790 D8 0.10600 0.00015 0.00000 -0.00205 -0.00197 0.10403 D9 2.78125 -0.00004 0.00000 0.02368 0.02390 2.80515 D10 -1.72678 0.00017 0.00000 -0.00645 -0.00665 -1.73343 D11 -2.97803 -0.00016 0.00000 -0.00862 -0.00872 -2.98675 D12 0.55867 -0.00010 0.00000 0.01379 0.01354 0.57221 D13 -1.13634 -0.00055 0.00000 -0.01669 -0.01645 -1.15279 D14 -0.06335 -0.00021 0.00000 -0.02697 -0.02703 -0.09038 D15 -2.80984 -0.00015 0.00000 -0.00455 -0.00477 -2.81461 D16 1.77834 -0.00060 0.00000 -0.03504 -0.03476 1.74358 D17 0.63628 0.00017 0.00000 -0.07785 -0.07792 0.55836 D18 -1.46824 0.00050 0.00000 -0.07831 -0.07832 -1.54657 D19 2.81440 0.00047 0.00000 -0.07692 -0.07715 2.73726 D20 -2.95712 -0.00028 0.00000 -0.05494 -0.05485 -3.01198 D21 1.22154 0.00006 0.00000 -0.05540 -0.05525 1.16628 D22 -0.77900 0.00003 0.00000 -0.05401 -0.05408 -0.83308 D23 -1.15340 -0.00089 0.00000 -0.05852 -0.05833 -1.21173 D24 3.02526 -0.00055 0.00000 -0.05898 -0.05873 2.96653 D25 1.02472 -0.00058 0.00000 -0.05759 -0.05756 0.96716 D26 -0.99671 -0.00008 0.00000 -0.01657 -0.01635 -1.01306 D27 3.03917 -0.00028 0.00000 -0.01190 -0.01218 3.02699 D28 1.00075 -0.00081 0.00000 -0.02486 -0.02531 0.97544 D29 -3.11361 0.00035 0.00000 -0.00991 -0.00966 -3.12327 D30 0.92227 0.00014 0.00000 -0.00524 -0.00549 0.91678 D31 -1.11616 -0.00038 0.00000 -0.01820 -0.01862 -1.13477 D32 1.11776 0.00013 0.00000 -0.00576 -0.00582 1.11194 D33 -1.12954 -0.00008 0.00000 -0.00109 -0.00165 -1.13119 D34 3.11522 -0.00060 0.00000 -0.01404 -0.01478 3.10044 D35 -0.47180 0.00038 0.00000 -0.06797 -0.06794 -0.53974 D36 1.64294 -0.00005 0.00000 -0.07350 -0.07351 1.56943 D37 -2.64121 0.00002 0.00000 -0.07391 -0.07374 -2.71495 D38 3.05457 0.00036 0.00000 -0.04734 -0.04745 3.00713 D39 -1.11387 -0.00008 0.00000 -0.05288 -0.05302 -1.16689 D40 0.88516 -0.00001 0.00000 -0.05329 -0.05325 0.83191 D41 1.26143 0.00071 0.00000 -0.04416 -0.04429 1.21714 D42 -2.90701 0.00027 0.00000 -0.04970 -0.04986 -2.95687 D43 -0.90798 0.00034 0.00000 -0.05011 -0.05010 -0.95807 D44 0.99815 -0.00077 0.00000 -0.01634 -0.01644 0.98171 D45 -3.04384 -0.00049 0.00000 -0.01190 -0.01179 -3.05564 D46 -1.00498 -0.00024 0.00000 -0.00289 -0.00245 -1.00742 D47 3.10851 -0.00013 0.00000 -0.01172 -0.01185 3.09665 D48 -0.93349 0.00015 0.00000 -0.00728 -0.00720 -0.94069 D49 1.10538 0.00039 0.00000 0.00173 0.00215 1.10752 D50 -1.13169 0.00026 0.00000 -0.00886 -0.00882 -1.14052 D51 1.10950 0.00054 0.00000 -0.00442 -0.00417 1.10532 D52 -3.13482 0.00078 0.00000 0.00459 0.00518 -3.12965 D53 -0.10354 0.00032 0.00000 0.09506 0.09511 -0.00843 D54 -2.21127 0.00048 0.00000 0.10459 0.10468 -2.10658 D55 2.05531 0.00051 0.00000 0.10381 0.10370 2.15902 D56 1.98371 0.00012 0.00000 0.09935 0.09928 2.08299 D57 -0.12402 0.00029 0.00000 0.10888 0.10886 -0.01516 D58 -2.14062 0.00032 0.00000 0.10810 0.10788 -2.03275 D59 -2.27673 -0.00004 0.00000 0.09532 0.09549 -2.18124 D60 1.89872 0.00013 0.00000 0.10485 0.10507 2.00379 D61 -0.11788 0.00016 0.00000 0.10407 0.10409 -0.01379 D62 -0.00319 -0.00059 0.00000 0.01811 0.01800 0.01481 D63 -1.73808 0.00002 0.00000 -0.01196 -0.01185 -1.74993 D64 1.91704 0.00007 0.00000 0.00438 0.00461 1.92165 D65 1.82459 -0.00092 0.00000 -0.03215 -0.03245 1.79214 D66 0.08971 -0.00031 0.00000 -0.06223 -0.06230 0.02740 D67 -2.53836 -0.00026 0.00000 -0.04589 -0.04585 -2.58421 D68 -1.91329 -0.00121 0.00000 0.01796 0.01748 -1.89582 D69 2.63501 -0.00060 0.00000 -0.01211 -0.01237 2.62263 D70 0.00694 -0.00055 0.00000 0.00422 0.00408 0.01102 D71 -2.17099 0.00075 0.00000 -0.05511 -0.05450 -2.22550 D72 -0.17746 0.00028 0.00000 -0.07646 -0.07596 -0.25342 D73 2.43547 0.00007 0.00000 -0.03300 -0.03293 2.40254 D74 2.12562 -0.00042 0.00000 0.07218 0.07166 2.19729 D75 0.16688 0.00036 0.00000 0.06928 0.06876 0.23564 D76 -2.52321 0.00029 0.00000 0.08582 0.08566 -2.43756 D77 0.27845 0.00028 0.00000 0.12054 0.12076 0.39921 D78 2.35637 0.00010 0.00000 0.11495 0.11477 2.47113 D79 -1.80394 -0.00037 0.00000 0.11998 0.12042 -1.68352 D80 -0.27475 -0.00041 0.00000 -0.11717 -0.11704 -0.39179 D81 -2.35059 -0.00034 0.00000 -0.11289 -0.11247 -2.46306 D82 1.81531 -0.00027 0.00000 -0.12403 -0.12426 1.69104 Item Value Threshold Converged? Maximum Force 0.008050 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.241349 0.001800 NO RMS Displacement 0.047370 0.001200 NO Predicted change in Energy=-6.647612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853544 0.694639 1.528582 2 6 0 0.864104 -0.716365 1.513498 3 1 0 0.433056 -1.269114 2.343230 4 1 0 0.415018 1.220922 2.371503 5 6 0 1.123883 1.369139 0.356963 6 1 0 0.982093 2.447925 0.329537 7 6 0 1.153157 -1.363544 0.322489 8 1 0 1.022318 -2.442169 0.261247 9 6 0 2.102875 0.803932 -0.650707 10 6 0 2.114763 -0.752854 -0.675036 11 1 0 3.104389 1.167530 -0.385863 12 1 0 1.900717 1.211326 -1.649442 13 1 0 3.125244 -1.109780 -0.436793 14 1 0 1.904721 -1.131526 -1.683415 15 6 0 -0.738338 0.707658 -0.797512 16 6 0 -0.726804 -0.684579 -0.836687 17 1 0 -0.455850 1.382638 -1.593598 18 1 0 -0.412893 -1.314425 -1.657126 19 8 0 -1.764466 1.117354 0.049341 20 8 0 -1.754217 -1.164055 -0.026564 21 6 0 -2.573288 -0.033894 0.241852 22 1 0 -2.918960 -0.069071 1.277737 23 1 0 -3.429967 -0.014396 -0.456664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411124 0.000000 3 H 2.167207 1.086181 0.000000 4 H 1.086184 2.165856 2.490262 0.000000 5 C 1.378667 2.398830 3.373852 2.140754 0.000000 6 H 2.127967 3.380594 4.262954 2.448823 1.088409 7 C 2.404276 1.385963 2.147290 3.379759 2.733058 8 H 3.387357 2.138121 2.461289 4.270858 3.813863 9 C 2.514373 2.920555 4.006180 3.486617 1.514360 10 C 2.922642 2.520944 3.493507 4.008282 2.559242 11 H 2.992495 3.489342 4.530033 3.852095 2.124816 12 H 3.385760 3.846394 4.924230 4.286653 2.157322 13 H 3.504176 3.011838 3.873215 4.545770 3.283373 14 H 3.841455 3.387550 4.289359 4.918901 3.320569 15 C 2.818682 3.152210 3.891536 3.411206 2.288720 16 C 3.161367 2.838198 3.434943 3.902201 3.011246 17 H 3.454832 3.975190 4.829137 4.062831 2.510066 18 H 3.973529 3.470051 4.089075 4.831488 3.690495 19 O 3.036580 3.523586 3.973192 3.186427 2.915577 20 O 3.560006 3.070476 3.226628 4.018013 3.853262 21 C 3.732240 3.728072 3.870358 3.878138 3.956113 22 H 3.857196 3.845276 3.716368 3.738424 4.388718 23 H 4.774139 4.776332 4.933222 4.930361 4.828428 6 7 8 9 10 6 H 0.000000 7 C 3.815312 0.000000 8 H 4.890736 1.088256 0.000000 9 C 2.218050 2.558716 3.540683 0.000000 10 C 3.540776 1.514162 2.218974 1.557021 0.000000 11 H 2.579797 3.273439 4.217072 1.097896 2.179645 12 H 2.507869 3.328260 4.215488 1.097411 2.203018 13 H 4.223462 2.128388 2.585501 2.180205 1.097829 14 H 4.209001 2.154608 2.505619 2.202669 1.097424 15 C 2.694188 3.020270 3.760623 2.846632 3.207535 16 C 3.754063 2.310614 2.711828 3.202708 2.846980 17 H 2.626969 3.715079 4.500509 2.787655 3.465853 18 H 4.477510 2.524639 2.647978 3.439390 2.769279 19 O 3.064721 3.839530 4.525624 3.942668 4.367015 20 O 4.545393 2.935039 3.070107 4.374893 3.944440 21 C 4.336802 3.957381 4.327649 4.833748 4.830674 22 H 4.738413 4.378389 4.711530 5.449758 5.442357 23 H 5.113454 4.840693 5.121750 5.596397 5.597950 11 12 13 14 15 11 H 0.000000 12 H 1.745675 0.000000 13 H 2.277975 2.890938 0.000000 14 H 2.899742 2.343102 1.744769 0.000000 15 C 3.891977 2.818523 4.284911 3.339638 0.000000 16 C 4.279205 3.340493 3.896022 2.800292 1.392835 17 H 3.765661 2.363445 4.513822 3.449838 1.081273 18 H 4.488595 3.425240 3.748267 2.324968 2.221187 19 O 4.888525 4.040824 5.394972 4.639271 1.392103 20 O 5.401059 4.651313 4.896976 4.016720 2.264880 21 C 5.837248 5.014408 5.838781 4.996400 2.235446 22 H 6.370045 5.782480 6.368288 5.758917 3.108871 23 H 6.640766 5.598331 6.646132 5.586752 2.807563 16 17 18 19 20 16 C 0.000000 17 H 2.218043 0.000000 18 H 1.080910 2.698154 0.000000 19 O 2.260254 2.117098 3.263791 0.000000 20 O 1.393475 3.259908 2.116717 2.282694 0.000000 21 C 2.235205 3.139902 3.148521 1.420079 1.421334 22 H 3.107279 4.052028 4.055206 2.061410 2.063206 23 H 2.810810 3.477024 3.497703 2.076245 2.077220 21 22 23 21 C 0.000000 22 H 1.092605 0.000000 23 H 1.105533 1.808941 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 0.824695 0.739598 1.445919 2 6 0 0.819795 -0.671073 1.481330 3 1 0 0.379770 -1.189057 2.328595 4 1 0 0.389007 1.300444 2.267761 5 6 0 1.106567 1.368758 0.252006 6 1 0 0.976743 2.447347 0.185475 7 6 0 1.105920 -1.363565 0.315362 8 1 0 0.963448 -2.442206 0.292207 9 6 0 2.082839 0.757249 -0.730967 10 6 0 2.077697 -0.799447 -0.699578 11 1 0 3.087348 1.119195 -0.475364 12 1 0 1.888699 1.130808 -1.744413 13 1 0 3.083346 -1.158571 -0.444767 14 1 0 1.867067 -1.211664 -1.694592 15 6 0 -0.758725 0.686643 -0.885379 16 6 0 -0.762359 -0.706146 -0.874711 17 1 0 -0.466024 1.329592 -1.703972 18 1 0 -0.452496 -1.368325 -1.670871 19 8 0 -1.783271 1.137506 -0.057744 20 8 0 -1.797835 -1.145135 -0.052000 21 6 0 -2.605375 0.002737 0.172626 22 1 0 -2.955068 0.008415 1.207743 23 1 0 -3.459316 0.006526 -0.529495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9588602 0.9982160 0.9256149 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1644264932 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002996 -0.002693 0.002179 Ang= 0.52 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=329173426. 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) = -500.508163126 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.000978454 -0.002585311 0.003514503 2 6 0.000796419 -0.001232636 -0.002792594 3 1 0.000039701 -0.000026407 0.000014091 4 1 -0.000025103 -0.000062494 0.000074444 5 6 0.000824000 0.002315432 -0.003056683 6 1 -0.000064759 0.000005434 -0.000420183 7 6 -0.001171791 0.001734629 0.001982034 8 1 0.000029676 0.000066490 0.000161175 9 6 0.000320239 -0.000100930 0.000161712 10 6 0.000061934 -0.000040041 0.000081618 11 1 0.000003293 0.000005658 -0.000184756 12 1 -0.000239802 0.000047045 0.000083710 13 1 0.000045730 -0.000014973 0.000046186 14 1 0.000003945 -0.000045005 -0.000011350 15 6 0.001766457 -0.007845925 -0.000611945 16 6 0.000596025 0.006836329 0.000875828 17 1 0.000111427 0.000115304 0.000088822 18 1 -0.000282966 0.000036555 -0.000057199 19 8 -0.002197884 0.000507651 -0.000251684 20 8 -0.000781193 0.000585532 -0.000687114 21 6 0.000874093 -0.000090046 0.000635071 22 1 0.000037950 -0.000042145 0.000217860 23 1 0.000231063 -0.000170146 0.000136451 ------------------------------------------------------------------- Cartesian Forces: Max 0.007845925 RMS 0.001592809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005582450 RMS 0.000670330 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 9 10 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03465 0.00001 0.00183 0.00313 0.00678 Eigenvalues --- 0.01418 0.01568 0.01772 0.01864 0.02607 Eigenvalues --- 0.02693 0.02798 0.03172 0.03523 0.03769 Eigenvalues --- 0.03914 0.03999 0.04290 0.04540 0.04713 Eigenvalues --- 0.04996 0.06320 0.06943 0.07216 0.07466 Eigenvalues --- 0.07710 0.07771 0.08370 0.08591 0.09603 Eigenvalues --- 0.09724 0.10124 0.10327 0.10833 0.11314 Eigenvalues --- 0.11375 0.12758 0.15240 0.18084 0.18644 Eigenvalues --- 0.22841 0.24461 0.24764 0.25521 0.27267 Eigenvalues --- 0.27637 0.28837 0.30256 0.30660 0.31484 Eigenvalues --- 0.31614 0.32431 0.32666 0.32740 0.33973 Eigenvalues --- 0.34789 0.35489 0.35555 0.36351 0.36402 Eigenvalues --- 0.36623 0.37691 0.49763 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D76 1 -0.57557 -0.55980 0.16296 -0.16215 0.14090 D73 D9 R17 D15 D12 1 -0.14042 -0.12630 0.12465 0.12209 0.12068 RFO step: Lambda0=3.374240046D-06 Lambda=-4.52478707D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04198516 RMS(Int)= 0.00176796 Iteration 2 RMS(Cart)= 0.00230265 RMS(Int)= 0.00044388 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00044388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66664 -0.00060 0.00000 -0.00065 -0.00084 2.66580 R2 2.05259 0.00004 0.00000 0.00038 0.00038 2.05297 R3 2.60530 0.00356 0.00000 0.00472 0.00463 2.60993 R4 2.05258 0.00001 0.00000 0.00012 0.00012 2.05271 R5 2.61909 -0.00274 0.00000 -0.00333 -0.00342 2.61567 R6 2.05680 0.00002 0.00000 -0.00038 -0.00038 2.05642 R7 2.86173 -0.00039 0.00000 -0.00063 -0.00049 2.86123 R8 4.32505 -0.00001 0.00000 0.02556 0.02548 4.35054 R9 2.05651 -0.00008 0.00000 0.00027 0.00027 2.05678 R10 2.86135 0.00000 0.00000 0.00129 0.00144 2.86279 R11 4.36643 -0.00007 0.00000 -0.03184 -0.03186 4.33456 R12 2.94234 -0.00047 0.00000 -0.00022 0.00015 2.94249 R13 2.07472 -0.00004 0.00000 0.00013 0.00013 2.07485 R14 2.07381 -0.00002 0.00000 -0.00037 -0.00037 2.07343 R15 2.07460 0.00006 0.00000 -0.00021 -0.00021 2.07439 R16 2.07383 0.00002 0.00000 0.00060 0.00060 2.07443 R17 2.63208 -0.00558 0.00000 -0.00928 -0.00945 2.62263 R18 2.04331 0.00004 0.00000 -0.00068 -0.00068 2.04263 R19 2.63069 0.00177 0.00000 -0.00267 -0.00276 2.62793 R20 2.04262 -0.00006 0.00000 0.00012 0.00012 2.04274 R21 2.63329 0.00028 0.00000 -0.00336 -0.00326 2.63002 R22 2.68356 -0.00105 0.00000 0.00460 0.00453 2.68809 R23 2.68593 -0.00122 0.00000 -0.00113 -0.00108 2.68486 R24 2.06472 0.00019 0.00000 0.00266 0.00266 2.06738 R25 2.08916 -0.00027 0.00000 -0.00153 -0.00153 2.08762 A1 2.08955 0.00034 0.00000 0.00096 0.00090 2.09046 A2 2.06991 -0.00099 0.00000 0.00049 0.00050 2.07041 A3 2.09626 0.00058 0.00000 0.00085 0.00083 2.09708 A4 2.09176 -0.00027 0.00000 0.00082 0.00078 2.09254 A5 2.06878 0.00052 0.00000 -0.00138 -0.00135 2.06743 A6 2.09622 -0.00027 0.00000 0.00016 0.00015 2.09637 A7 2.07235 0.00046 0.00000 0.00265 0.00251 2.07485 A8 2.10557 -0.00011 0.00000 -0.00282 -0.00289 2.10268 A9 1.69887 -0.00055 0.00000 0.00083 0.00088 1.69975 A10 2.02348 -0.00025 0.00000 0.00454 0.00471 2.02820 A11 1.73935 0.00026 0.00000 -0.00732 -0.00715 1.73220 A12 1.65338 0.00007 0.00000 -0.00404 -0.00431 1.64907 A13 2.07842 -0.00047 0.00000 -0.00117 -0.00132 2.07711 A14 2.10627 0.00072 0.00000 0.00170 0.00163 2.10789 A15 1.69533 0.00001 0.00000 0.00176 0.00187 1.69720 A16 2.02531 -0.00027 0.00000 -0.00448 -0.00429 2.02102 A17 1.73675 0.00033 0.00000 0.00345 0.00360 1.74035 A18 1.63854 -0.00027 0.00000 0.00467 0.00436 1.64290 A19 1.96981 -0.00037 0.00000 -0.00128 -0.00148 1.96833 A20 1.88136 0.00028 0.00000 0.00162 0.00167 1.88303 A21 1.92616 -0.00011 0.00000 -0.00012 -0.00005 1.92611 A22 1.90491 0.00021 0.00000 0.00022 0.00029 1.90520 A23 1.93731 0.00007 0.00000 -0.00067 -0.00062 1.93668 A24 1.83862 -0.00005 0.00000 0.00044 0.00041 1.83904 A25 1.96938 0.00012 0.00000 0.00032 0.00014 1.96952 A26 1.88646 -0.00008 0.00000 0.00017 0.00024 1.88670 A27 1.92263 -0.00002 0.00000 -0.00121 -0.00116 1.92147 A28 1.90573 0.00021 0.00000 -0.00033 -0.00028 1.90546 A29 1.93681 -0.00025 0.00000 0.00068 0.00074 1.93755 A30 1.83733 0.00002 0.00000 0.00036 0.00033 1.83766 A31 1.87166 0.00041 0.00000 -0.00632 -0.00659 1.86507 A32 1.54918 -0.00025 0.00000 0.00676 0.00684 1.55602 A33 1.78016 -0.00016 0.00000 -0.00597 -0.00523 1.77493 A34 2.21568 -0.00003 0.00000 -0.00057 -0.00044 2.21524 A35 1.89377 0.00030 0.00000 0.01018 0.00947 1.90324 A36 2.04512 -0.00029 0.00000 -0.00777 -0.00738 2.03774 A37 1.86121 0.00063 0.00000 0.00896 0.00864 1.86985 A38 1.54407 -0.00008 0.00000 -0.00231 -0.00218 1.54188 A39 1.77942 -0.00058 0.00000 0.01398 0.01452 1.79394 A40 2.22207 -0.00031 0.00000 -0.00425 -0.00421 2.21786 A41 1.89809 0.00050 0.00000 0.00204 0.00129 1.89938 A42 2.04305 -0.00023 0.00000 -0.00828 -0.00792 2.03513 A43 1.83766 -0.00019 0.00000 0.01628 0.01310 1.85076 A44 1.83493 0.00036 0.00000 0.02045 0.01785 1.85278 A45 1.86585 -0.00071 0.00000 0.01019 0.00786 1.87371 A46 1.91221 0.00041 0.00000 -0.00205 -0.00149 1.91072 A47 1.91920 0.00007 0.00000 -0.00032 0.00025 1.91945 A48 1.91321 0.00045 0.00000 -0.00089 -0.00046 1.91275 A49 1.91905 -0.00031 0.00000 -0.00034 0.00035 1.91940 A50 1.93312 0.00006 0.00000 -0.00603 -0.00608 1.92704 D1 0.00137 -0.00004 0.00000 -0.00798 -0.00798 -0.00661 D2 2.89838 -0.00017 0.00000 -0.00978 -0.00988 2.88850 D3 -2.89094 0.00013 0.00000 -0.01834 -0.01823 -2.90916 D4 0.00607 0.00000 0.00000 -0.02014 -0.02013 -0.01406 D5 2.99535 -0.00027 0.00000 -0.00741 -0.00754 2.98780 D6 -0.58672 -0.00008 0.00000 0.00487 0.00485 -0.58187 D7 1.15790 -0.00037 0.00000 -0.00006 -0.00038 1.15752 D8 0.10403 -0.00007 0.00000 -0.01783 -0.01784 0.08618 D9 2.80515 0.00013 0.00000 -0.00555 -0.00545 2.79969 D10 -1.73343 -0.00016 0.00000 -0.01048 -0.01068 -1.74411 D11 -2.98675 0.00007 0.00000 -0.00131 -0.00120 -2.98794 D12 0.57221 0.00019 0.00000 0.01048 0.01051 0.58272 D13 -1.15279 0.00034 0.00000 0.00350 0.00381 -1.14897 D14 -0.09038 -0.00005 0.00000 -0.00302 -0.00301 -0.09340 D15 -2.81461 0.00006 0.00000 0.00878 0.00869 -2.80592 D16 1.74358 0.00021 0.00000 0.00179 0.00200 1.74558 D17 0.55836 -0.00008 0.00000 0.01994 0.01991 0.57827 D18 -1.54657 -0.00031 0.00000 0.01936 0.01934 -1.52723 D19 2.73726 -0.00034 0.00000 0.01800 0.01795 2.75520 D20 -3.01198 0.00028 0.00000 0.03150 0.03151 -2.98046 D21 1.16628 0.00005 0.00000 0.03092 0.03094 1.19723 D22 -0.83308 0.00001 0.00000 0.02956 0.02955 -0.80353 D23 -1.21173 0.00055 0.00000 0.02204 0.02211 -1.18962 D24 2.96653 0.00032 0.00000 0.02146 0.02154 2.98807 D25 0.96716 0.00029 0.00000 0.02010 0.02015 0.98731 D26 -1.01306 0.00024 0.00000 0.03803 0.03804 -0.97502 D27 3.02699 0.00028 0.00000 0.03746 0.03739 3.06438 D28 0.97544 0.00065 0.00000 0.04440 0.04387 1.01931 D29 -3.12327 -0.00015 0.00000 0.03688 0.03697 -3.08630 D30 0.91678 -0.00011 0.00000 0.03631 0.03632 0.95310 D31 -1.13477 0.00026 0.00000 0.04325 0.04280 -1.09197 D32 1.11194 0.00004 0.00000 0.03447 0.03438 1.14632 D33 -1.13119 0.00009 0.00000 0.03390 0.03373 -1.09747 D34 3.10044 0.00046 0.00000 0.04084 0.04020 3.14064 D35 -0.53974 -0.00042 0.00000 0.01453 0.01455 -0.52518 D36 1.56943 -0.00014 0.00000 0.01444 0.01446 1.58389 D37 -2.71495 -0.00017 0.00000 0.01433 0.01437 -2.70058 D38 3.00713 -0.00026 0.00000 0.02529 0.02528 3.03240 D39 -1.16689 0.00003 0.00000 0.02520 0.02518 -1.14171 D40 0.83191 -0.00001 0.00000 0.02508 0.02509 0.85700 D41 1.21714 -0.00045 0.00000 0.01979 0.01976 1.23690 D42 -2.95687 -0.00017 0.00000 0.01970 0.01966 -2.93721 D43 -0.95807 -0.00020 0.00000 0.01958 0.01957 -0.93850 D44 0.98171 0.00062 0.00000 0.03683 0.03686 1.01857 D45 -3.05564 0.00039 0.00000 0.03331 0.03336 -3.02228 D46 -1.00742 0.00009 0.00000 0.02542 0.02589 -0.98153 D47 3.09665 0.00022 0.00000 0.03693 0.03690 3.13355 D48 -0.94069 -0.00001 0.00000 0.03342 0.03340 -0.90729 D49 1.10752 -0.00031 0.00000 0.02552 0.02593 1.13345 D50 -1.14052 -0.00006 0.00000 0.03394 0.03407 -1.10645 D51 1.10532 -0.00029 0.00000 0.03042 0.03057 1.13589 D52 -3.12965 -0.00059 0.00000 0.02253 0.02310 -3.10655 D53 -0.00843 -0.00014 0.00000 -0.02835 -0.02833 -0.03676 D54 -2.10658 -0.00026 0.00000 -0.02855 -0.02853 -2.13511 D55 2.15902 -0.00027 0.00000 -0.02918 -0.02919 2.12983 D56 2.08299 0.00012 0.00000 -0.02698 -0.02698 2.05601 D57 -0.01516 0.00000 0.00000 -0.02718 -0.02718 -0.04234 D58 -2.03275 0.00000 0.00000 -0.02781 -0.02784 -2.06058 D59 -2.18124 0.00022 0.00000 -0.02670 -0.02667 -2.20791 D60 2.00379 0.00010 0.00000 -0.02690 -0.02687 1.97693 D61 -0.01379 0.00010 0.00000 -0.02753 -0.02752 -0.04132 D62 0.01481 0.00020 0.00000 -0.03953 -0.03957 -0.02476 D63 -1.74993 -0.00008 0.00000 -0.04200 -0.04192 -1.79185 D64 1.92165 0.00005 0.00000 -0.01852 -0.01827 1.90337 D65 1.79214 0.00019 0.00000 -0.03602 -0.03613 1.75601 D66 0.02740 -0.00009 0.00000 -0.03849 -0.03848 -0.01107 D67 -2.58421 0.00004 0.00000 -0.01501 -0.01483 -2.59904 D68 -1.89582 0.00006 0.00000 -0.03430 -0.03469 -1.93051 D69 2.62263 -0.00022 0.00000 -0.03677 -0.03704 2.58559 D70 0.01102 -0.00009 0.00000 -0.01329 -0.01340 -0.00238 D71 -2.22550 -0.00015 0.00000 0.09111 0.09176 -2.13374 D72 -0.25342 0.00034 0.00000 0.08512 0.08549 -0.16793 D73 2.40254 0.00030 0.00000 0.08849 0.08853 2.49107 D74 2.19729 0.00047 0.00000 -0.04612 -0.04674 2.15055 D75 0.23564 -0.00016 0.00000 -0.06325 -0.06364 0.17200 D76 -2.43756 0.00001 0.00000 -0.04347 -0.04369 -2.48125 D77 0.39921 -0.00078 0.00000 -0.12686 -0.12656 0.27265 D78 2.47113 -0.00042 0.00000 -0.12321 -0.12342 2.34772 D79 -1.68352 -0.00003 0.00000 -0.13225 -0.13177 -1.81529 D80 -0.39179 0.00057 0.00000 0.11743 0.11742 -0.27437 D81 -2.46306 0.00024 0.00000 0.11452 0.11493 -2.34813 D82 1.69104 0.00008 0.00000 0.12284 0.12256 1.81360 Item Value Threshold Converged? Maximum Force 0.005582 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.241737 0.001800 NO RMS Displacement 0.042060 0.001200 NO Predicted change in Energy=-2.651752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818292 0.683823 1.524720 2 6 0 0.845823 -0.726423 1.503090 3 1 0 0.418077 -1.288965 2.328021 4 1 0 0.363368 1.201711 2.364402 5 6 0 1.107360 1.369187 0.361020 6 1 0 0.947530 2.445184 0.331245 7 6 0 1.145234 -1.362000 0.310499 8 1 0 1.028468 -2.442085 0.244196 9 6 0 2.111280 0.814715 -0.627514 10 6 0 2.112177 -0.741599 -0.676980 11 1 0 3.107764 1.166350 -0.329351 12 1 0 1.939481 1.239067 -1.624655 13 1 0 3.120008 -1.109141 -0.444218 14 1 0 1.899223 -1.103320 -1.691302 15 6 0 -0.730100 0.688632 -0.847588 16 6 0 -0.720901 -0.699172 -0.846870 17 1 0 -0.421244 1.339639 -1.653302 18 1 0 -0.412941 -1.349224 -1.653775 19 8 0 -1.775541 1.135962 -0.047067 20 8 0 -1.760652 -1.154781 -0.041699 21 6 0 -2.550607 -0.014829 0.266606 22 1 0 -2.791038 -0.012868 1.333870 23 1 0 -3.475961 -0.022570 -0.336777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410680 0.000000 3 H 2.167339 1.086246 0.000000 4 H 1.086384 2.166176 2.491543 0.000000 5 C 1.381116 2.400897 3.377866 2.143622 0.000000 6 H 2.131543 3.382699 4.267471 2.453813 1.088210 7 C 2.401378 1.384153 2.145807 3.376751 2.731917 8 H 3.384555 2.135807 2.458574 4.267889 3.813878 9 C 2.514172 2.918212 4.003448 3.486621 1.514099 10 C 2.924627 2.521227 3.492794 4.010585 2.557834 11 H 2.985312 3.472291 4.508282 3.845681 2.125881 12 H 3.388793 3.852535 4.932470 4.289301 2.156910 13 H 3.519848 3.018344 3.875316 4.563710 3.292609 14 H 3.834721 3.384648 4.287565 4.911288 3.309435 15 C 2.832911 3.164111 3.913271 3.431589 2.302205 16 C 3.147415 2.824478 3.424187 3.886034 3.013244 17 H 3.473667 3.979557 4.844063 4.095923 2.528832 18 H 3.968884 3.455165 4.068036 4.822413 3.709511 19 O 3.066417 3.569735 4.041445 3.224040 2.920966 20 O 3.533424 3.059996 3.221869 3.981687 3.841626 21 C 3.663393 3.683883 3.832224 3.791038 3.912178 22 H 3.680906 3.710061 3.593770 3.533762 4.249002 23 H 4.733368 4.749561 4.885534 4.851358 4.840531 6 7 8 9 10 6 H 0.000000 7 C 3.812370 0.000000 8 H 4.888714 1.088400 0.000000 9 C 2.220802 2.559531 3.541060 0.000000 10 C 3.539562 1.514922 2.216900 1.557099 0.000000 11 H 2.595845 3.263967 4.203954 1.097966 2.179979 12 H 2.502844 3.337843 4.227698 1.097214 2.202487 13 H 4.237243 2.129146 2.573945 2.179989 1.097720 14 H 4.193840 2.154674 2.509315 2.203513 1.097744 15 C 2.699920 3.010504 3.753124 2.852678 3.186409 16 C 3.749479 2.293753 2.699715 3.218884 2.838484 17 H 2.652206 3.689067 4.472538 2.782348 3.420960 18 H 4.493186 2.507278 2.621888 3.479588 2.774807 19 O 3.045045 3.859870 4.555186 3.943031 4.363069 20 O 4.520297 2.934478 3.085139 4.383372 3.946277 21 C 4.277009 3.933960 4.324564 4.818795 4.812495 22 H 4.585212 4.285054 4.655869 5.344590 5.349400 23 H 5.109143 4.854738 5.146014 5.657105 5.644468 11 12 13 14 15 11 H 0.000000 12 H 1.745848 0.000000 13 H 2.278422 2.881173 0.000000 14 H 2.909791 2.343681 1.745156 0.000000 15 C 3.902049 2.834339 4.268258 3.291851 0.000000 16 C 4.290299 3.382211 3.883655 2.782346 1.387834 17 H 3.773164 2.363040 4.472009 3.369577 1.080915 18 H 4.525215 3.497712 3.741977 2.325506 2.214359 19 O 4.891551 4.037425 5.400427 4.606710 1.390641 20 O 5.401099 4.682654 4.897443 4.014788 2.260456 21 C 5.810982 5.030907 5.818820 4.981888 2.247338 22 H 6.241211 5.718218 6.269280 5.686765 3.081935 23 H 6.690218 5.707659 6.685730 5.647597 2.882097 16 17 18 19 20 16 C 0.000000 17 H 2.212888 0.000000 18 H 1.080973 2.688876 0.000000 19 O 2.262668 2.110828 3.257966 0.000000 20 O 1.391748 3.257822 2.110195 2.290797 0.000000 21 C 2.248551 3.170933 3.168295 1.422476 1.420765 22 H 3.084170 4.045787 4.045641 2.063499 2.063456 23 H 2.882419 3.594461 3.588396 2.077874 2.076356 21 22 23 21 C 0.000000 22 H 1.094012 0.000000 23 H 1.104722 1.805623 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 0.795725 0.684798 1.473330 2 6 0 0.813051 -0.725692 1.457970 3 1 0 0.381315 -1.281452 2.285415 4 1 0 0.344629 1.209692 2.310724 5 6 0 1.089648 1.362872 0.306579 6 1 0 0.937604 2.439854 0.272028 7 6 0 1.107758 -1.368715 0.268201 8 1 0 0.983175 -2.448211 0.206708 9 6 0 2.089449 0.796761 -0.679530 10 6 0 2.079082 -0.759722 -0.722075 11 1 0 3.088475 1.142500 -0.382983 12 1 0 1.920642 1.217908 -1.678539 13 1 0 3.084247 -1.133508 -0.487732 14 1 0 1.863433 -1.124399 -1.734768 15 6 0 -0.752788 0.690261 -0.898898 16 6 0 -0.753628 -0.697556 -0.892009 17 1 0 -0.439296 1.335428 -1.707514 18 1 0 -0.450446 -1.353400 -1.696031 19 8 0 -1.794898 1.148698 -0.100321 20 8 0 -1.796582 -1.142046 -0.084768 21 6 0 -2.578244 0.004951 0.218505 22 1 0 -2.818566 0.013397 1.285761 23 1 0 -3.503679 0.001222 -0.384791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9523237 1.0016719 0.9296373 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4064629562 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.014083 0.001458 -0.001554 Ang= -1.63 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=329173426. 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) = -500.508330518 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 -0.000062222 -0.000958613 0.001722396 2 6 0.000438121 -0.000170117 -0.000646721 3 1 -0.000160260 0.000040103 -0.000037190 4 1 -0.000079472 -0.000022158 -0.000001492 5 6 -0.000208215 0.000870105 -0.001655324 6 1 0.000276741 0.000023141 -0.000202957 7 6 -0.000077123 0.000399255 0.000266406 8 1 -0.000110254 0.000041985 0.000123386 9 6 0.000119437 -0.000099368 0.000108808 10 6 -0.000079356 -0.000014340 0.000076203 11 1 0.000021247 -0.000007692 -0.000080958 12 1 -0.000123580 0.000035364 0.000026806 13 1 0.000008839 -0.000033794 0.000001951 14 1 0.000050106 -0.000017629 0.000014372 15 6 0.001299895 -0.003739985 0.000041330 16 6 -0.000019630 0.003396448 -0.000203334 17 1 -0.000029220 0.000195792 0.000158063 18 1 -0.000075607 0.000131775 -0.000090098 19 8 -0.001314067 -0.000483245 0.000098057 20 8 -0.000036248 -0.000143837 0.000173585 21 6 0.000061950 0.000567842 0.000233890 22 1 -0.000130625 -0.000086800 -0.000014714 23 1 0.000229544 0.000075766 -0.000112466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003739985 RMS 0.000746160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002712726 RMS 0.000312048 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 8 9 10 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03496 -0.00091 0.00272 0.00352 0.00642 Eigenvalues --- 0.01420 0.01532 0.01759 0.01855 0.02577 Eigenvalues --- 0.02660 0.02799 0.03157 0.03526 0.03770 Eigenvalues --- 0.03915 0.03998 0.04287 0.04538 0.04715 Eigenvalues --- 0.05005 0.06309 0.06946 0.07216 0.07473 Eigenvalues --- 0.07717 0.07780 0.08378 0.08601 0.09665 Eigenvalues --- 0.09764 0.10122 0.10332 0.10847 0.11319 Eigenvalues --- 0.11395 0.12808 0.15271 0.18186 0.18792 Eigenvalues --- 0.23161 0.24705 0.24846 0.25609 0.27278 Eigenvalues --- 0.28125 0.29027 0.30257 0.30661 0.31488 Eigenvalues --- 0.31619 0.32654 0.32733 0.33112 0.34168 Eigenvalues --- 0.34792 0.35526 0.35568 0.36382 0.36411 Eigenvalues --- 0.36646 0.37838 0.49773 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D76 1 -0.57427 -0.56052 0.16222 -0.16216 0.14460 D73 R17 D9 D15 D12 1 -0.14324 0.12748 -0.12633 0.12225 0.12005 RFO step: Lambda0=4.507593208D-07 Lambda=-9.96981422D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06246820 RMS(Int)= 0.00247599 Iteration 2 RMS(Cart)= 0.00308934 RMS(Int)= 0.00064764 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00064763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66580 -0.00031 0.00000 -0.00194 -0.00186 2.66393 R2 2.05297 0.00002 0.00000 -0.00014 -0.00014 2.05283 R3 2.60993 0.00153 0.00000 0.01613 0.01619 2.62612 R4 2.05271 0.00001 0.00000 0.00032 0.00032 2.05303 R5 2.61567 -0.00056 0.00000 -0.00624 -0.00622 2.60945 R6 2.05642 -0.00001 0.00000 0.00043 0.00043 2.05685 R7 2.86123 -0.00017 0.00000 0.00125 0.00141 2.86264 R8 4.35054 -0.00006 0.00000 -0.01212 -0.01214 4.33840 R9 2.05678 -0.00004 0.00000 -0.00066 -0.00066 2.05612 R10 2.86279 -0.00012 0.00000 -0.00179 -0.00184 2.86095 R11 4.33456 0.00014 0.00000 -0.01563 -0.01574 4.31882 R12 2.94249 -0.00026 0.00000 -0.00021 -0.00008 2.94242 R13 2.07485 0.00000 0.00000 -0.00089 -0.00089 2.07397 R14 2.07343 0.00001 0.00000 0.00185 0.00185 2.07529 R15 2.07439 0.00002 0.00000 0.00070 0.00070 2.07509 R16 2.07443 -0.00002 0.00000 -0.00163 -0.00163 2.07281 R17 2.62263 -0.00271 0.00000 -0.02724 -0.02780 2.59483 R18 2.04263 -0.00001 0.00000 0.00003 0.00003 2.04266 R19 2.62793 0.00099 0.00000 0.00513 0.00506 2.63299 R20 2.04274 -0.00003 0.00000 0.00014 0.00014 2.04288 R21 2.63002 0.00042 0.00000 0.00441 0.00427 2.63429 R22 2.68809 -0.00089 0.00000 -0.00615 -0.00586 2.68223 R23 2.68486 -0.00019 0.00000 0.00079 0.00103 2.68589 R24 2.06738 0.00001 0.00000 0.00022 0.00022 2.06760 R25 2.08762 -0.00013 0.00000 -0.00017 -0.00017 2.08745 A1 2.09046 0.00017 0.00000 0.00097 0.00128 2.09173 A2 2.07041 -0.00045 0.00000 -0.00181 -0.00269 2.06772 A3 2.09708 0.00023 0.00000 -0.00444 -0.00413 2.09295 A4 2.09254 -0.00013 0.00000 -0.00429 -0.00382 2.08871 A5 2.06743 0.00015 0.00000 0.00105 0.00018 2.06762 A6 2.09637 -0.00004 0.00000 0.00110 0.00147 2.09784 A7 2.07485 0.00015 0.00000 0.00363 0.00369 2.07855 A8 2.10268 0.00001 0.00000 0.01299 0.01183 2.11452 A9 1.69975 -0.00012 0.00000 -0.00389 -0.00323 1.69651 A10 2.02820 -0.00016 0.00000 -0.01090 -0.00989 2.01831 A11 1.73220 0.00021 0.00000 0.01655 0.01660 1.74880 A12 1.64907 -0.00008 0.00000 -0.02626 -0.02703 1.62204 A13 2.07711 -0.00018 0.00000 -0.00208 -0.00203 2.07508 A14 2.10789 0.00028 0.00000 -0.01432 -0.01553 2.09237 A15 1.69720 0.00007 0.00000 0.00682 0.00730 1.70450 A16 2.02102 -0.00009 0.00000 0.00679 0.00770 2.02872 A17 1.74035 0.00011 0.00000 -0.00685 -0.00675 1.73360 A18 1.64290 -0.00018 0.00000 0.02288 0.02228 1.66518 A19 1.96833 -0.00012 0.00000 0.00099 -0.00265 1.96568 A20 1.88303 0.00010 0.00000 0.01158 0.01270 1.89573 A21 1.92611 -0.00005 0.00000 -0.01123 -0.01011 1.91601 A22 1.90520 0.00009 0.00000 0.00260 0.00370 1.90889 A23 1.93668 0.00001 0.00000 0.00034 0.00132 1.93801 A24 1.83904 -0.00001 0.00000 -0.00407 -0.00459 1.83444 A25 1.96952 0.00005 0.00000 0.00229 -0.00160 1.96792 A26 1.88670 -0.00003 0.00000 -0.01029 -0.00920 1.87750 A27 1.92147 -0.00001 0.00000 0.00674 0.00806 1.92954 A28 1.90546 0.00011 0.00000 -0.00051 0.00063 1.90609 A29 1.93755 -0.00012 0.00000 -0.00186 -0.00072 1.93683 A30 1.83766 -0.00001 0.00000 0.00334 0.00276 1.84042 A31 1.86507 0.00034 0.00000 0.00294 0.00170 1.86677 A32 1.55602 -0.00031 0.00000 -0.02825 -0.02776 1.52826 A33 1.77493 0.00015 0.00000 0.03707 0.03770 1.81262 A34 2.21524 0.00005 0.00000 0.00425 0.00382 2.21906 A35 1.90324 0.00000 0.00000 0.00076 0.00082 1.90406 A36 2.03774 -0.00014 0.00000 -0.00901 -0.00864 2.02910 A37 1.86985 0.00018 0.00000 0.00697 0.00600 1.87585 A38 1.54188 -0.00007 0.00000 0.01570 0.01622 1.55811 A39 1.79394 -0.00014 0.00000 -0.02264 -0.02220 1.77174 A40 2.21786 -0.00013 0.00000 -0.00561 -0.00610 2.21176 A41 1.89938 0.00025 0.00000 0.00610 0.00651 1.90589 A42 2.03513 -0.00014 0.00000 -0.00262 -0.00249 2.03264 A43 1.85076 0.00019 0.00000 0.00191 0.00164 1.85240 A44 1.85278 0.00008 0.00000 -0.00279 -0.00321 1.84957 A45 1.87371 -0.00048 0.00000 -0.00173 -0.00165 1.87206 A46 1.91072 0.00031 0.00000 0.00516 0.00509 1.91581 A47 1.91945 -0.00009 0.00000 -0.00193 -0.00189 1.91756 A48 1.91275 0.00021 0.00000 -0.00029 -0.00037 1.91238 A49 1.91940 0.00000 0.00000 0.00030 0.00033 1.91973 A50 1.92704 0.00004 0.00000 -0.00147 -0.00147 1.92557 D1 -0.00661 0.00001 0.00000 0.02692 0.02685 0.02024 D2 2.88850 -0.00011 0.00000 0.01745 0.01748 2.90598 D3 -2.90916 0.00019 0.00000 0.05215 0.05193 -2.85723 D4 -0.01406 0.00007 0.00000 0.04267 0.04256 0.02851 D5 2.98780 -0.00007 0.00000 -0.00629 -0.00603 2.98177 D6 -0.58187 -0.00012 0.00000 0.00606 0.00675 -0.57512 D7 1.15752 -0.00029 0.00000 -0.02442 -0.02468 1.13284 D8 0.08618 0.00012 0.00000 0.01827 0.01831 0.10449 D9 2.79969 0.00006 0.00000 0.03061 0.03109 2.83078 D10 -1.74411 -0.00010 0.00000 0.00014 -0.00034 -1.74444 D11 -2.98794 0.00006 0.00000 -0.00875 -0.00892 -2.99686 D12 0.58272 0.00007 0.00000 0.01490 0.01418 0.59689 D13 -1.14897 0.00019 0.00000 -0.01325 -0.01300 -1.16198 D14 -0.09340 -0.00007 0.00000 -0.01903 -0.01911 -0.11250 D15 -2.80592 -0.00006 0.00000 0.00462 0.00398 -2.80193 D16 1.74558 0.00005 0.00000 -0.02353 -0.02320 1.72238 D17 0.57827 0.00005 0.00000 -0.11424 -0.11414 0.46413 D18 -1.52723 -0.00005 0.00000 -0.12598 -0.12581 -1.65304 D19 2.75520 -0.00006 0.00000 -0.12168 -0.12201 2.63319 D20 -2.98046 0.00007 0.00000 -0.09899 -0.09880 -3.07926 D21 1.19723 -0.00003 0.00000 -0.11073 -0.11047 1.08675 D22 -0.80353 -0.00004 0.00000 -0.10643 -0.10667 -0.91020 D23 -1.18962 0.00025 0.00000 -0.09606 -0.09571 -1.28533 D24 2.98807 0.00014 0.00000 -0.10780 -0.10738 2.88069 D25 0.98731 0.00013 0.00000 -0.10350 -0.10358 0.88373 D26 -0.97502 0.00000 0.00000 -0.05171 -0.05194 -1.02695 D27 3.06438 -0.00001 0.00000 -0.04629 -0.04622 3.01817 D28 1.01931 0.00019 0.00000 -0.03403 -0.03378 0.98553 D29 -3.08630 -0.00017 0.00000 -0.05858 -0.05911 3.13778 D30 0.95310 -0.00019 0.00000 -0.05316 -0.05339 0.89971 D31 -1.09197 0.00002 0.00000 -0.04089 -0.04095 -1.13292 D32 1.14632 -0.00002 0.00000 -0.04435 -0.04552 1.10080 D33 -1.09747 -0.00004 0.00000 -0.03893 -0.03980 -1.13726 D34 3.14064 0.00016 0.00000 -0.02667 -0.02736 3.11328 D35 -0.52518 -0.00020 0.00000 -0.12246 -0.12235 -0.64753 D36 1.58389 -0.00004 0.00000 -0.12871 -0.12881 1.45508 D37 -2.70058 -0.00008 0.00000 -0.12687 -0.12641 -2.82699 D38 3.03240 -0.00017 0.00000 -0.09767 -0.09777 2.93464 D39 -1.14171 -0.00001 0.00000 -0.10391 -0.10423 -1.24593 D40 0.85700 -0.00005 0.00000 -0.10207 -0.10182 0.75518 D41 1.23690 -0.00018 0.00000 -0.10293 -0.10325 1.13365 D42 -2.93721 -0.00003 0.00000 -0.10918 -0.10971 -3.04692 D43 -0.93850 -0.00006 0.00000 -0.10733 -0.10731 -1.04581 D44 1.01857 0.00018 0.00000 -0.05468 -0.05444 0.96413 D45 -3.02228 0.00006 0.00000 -0.05339 -0.05346 -3.07573 D46 -0.98153 -0.00011 0.00000 -0.05419 -0.05417 -1.03570 D47 3.13355 0.00004 0.00000 -0.05669 -0.05627 3.07728 D48 -0.90729 -0.00008 0.00000 -0.05540 -0.05528 -0.96258 D49 1.13345 -0.00025 0.00000 -0.05620 -0.05600 1.07745 D50 -1.10645 -0.00008 0.00000 -0.04562 -0.04439 -1.15084 D51 1.13589 -0.00020 0.00000 -0.04432 -0.04341 1.09249 D52 -3.10655 -0.00037 0.00000 -0.04513 -0.04412 3.13251 D53 -0.03676 -0.00003 0.00000 0.15767 0.15750 0.12075 D54 -2.13511 -0.00010 0.00000 0.16953 0.16970 -1.96541 D55 2.12983 -0.00009 0.00000 0.16684 0.16639 2.29622 D56 2.05601 0.00008 0.00000 0.17468 0.17439 2.23040 D57 -0.04234 0.00001 0.00000 0.18655 0.18658 0.14424 D58 -2.06058 0.00002 0.00000 0.18386 0.18327 -1.87732 D59 -2.20791 0.00013 0.00000 0.17147 0.17176 -2.03615 D60 1.97693 0.00005 0.00000 0.18334 0.18396 2.16088 D61 -0.04132 0.00006 0.00000 0.18065 0.18064 0.13932 D62 -0.02476 0.00011 0.00000 0.06420 0.06439 0.03963 D63 -1.79185 0.00011 0.00000 0.04002 0.04058 -1.75126 D64 1.90337 0.00015 0.00000 0.04427 0.04466 1.94803 D65 1.75601 0.00000 0.00000 0.03090 0.03052 1.78653 D66 -0.01107 0.00000 0.00000 0.00672 0.00672 -0.00436 D67 -2.59904 0.00005 0.00000 0.01097 0.01079 -2.58825 D68 -1.93051 -0.00022 0.00000 0.02000 0.01979 -1.91072 D69 2.58559 -0.00023 0.00000 -0.00418 -0.00401 2.58158 D70 -0.00238 -0.00018 0.00000 0.00007 0.00007 -0.00231 D71 -2.13374 -0.00030 0.00000 -0.01328 -0.01279 -2.14653 D72 -0.16793 0.00015 0.00000 0.00736 0.00731 -0.16062 D73 2.49107 0.00001 0.00000 0.00199 0.00188 2.49296 D74 2.15055 0.00032 0.00000 -0.00851 -0.00922 2.14133 D75 0.17200 0.00008 0.00000 -0.00815 -0.00807 0.16392 D76 -2.48125 0.00014 0.00000 -0.00294 -0.00278 -2.48403 D77 0.27265 -0.00021 0.00000 -0.01297 -0.01284 0.25981 D78 2.34772 -0.00006 0.00000 -0.01146 -0.01142 2.33630 D79 -1.81529 0.00013 0.00000 -0.01120 -0.01119 -1.82647 D80 -0.27437 0.00011 0.00000 0.01370 0.01356 -0.26080 D81 -2.34813 -0.00011 0.00000 0.00868 0.00863 -2.33950 D82 1.81360 -0.00029 0.00000 0.01051 0.01049 1.82409 Item Value Threshold Converged? Maximum Force 0.002713 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.312038 0.001800 NO RMS Displacement 0.062464 0.001200 NO Predicted change in Energy=-5.076318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851007 0.681955 1.535576 2 6 0 0.825910 -0.727071 1.500197 3 1 0 0.356626 -1.277178 2.311032 4 1 0 0.418506 1.209334 2.381085 5 6 0 1.134584 1.369188 0.361475 6 1 0 1.010135 2.450229 0.337794 7 6 0 1.117882 -1.360826 0.308607 8 1 0 0.968885 -2.436095 0.234757 9 6 0 2.080211 0.795378 -0.673550 10 6 0 2.138051 -0.760130 -0.635035 11 1 0 3.083940 1.201528 -0.494474 12 1 0 1.800070 1.154884 -1.672703 13 1 0 3.132491 -1.076368 -0.293160 14 1 0 2.027188 -1.182152 -1.641393 15 6 0 -0.730012 0.719587 -0.809815 16 6 0 -0.708182 -0.652095 -0.868823 17 1 0 -0.428080 1.411046 -1.583852 18 1 0 -0.387365 -1.258147 -1.704548 19 8 0 -1.789906 1.124199 -0.000959 20 8 0 -1.751564 -1.160816 -0.096932 21 6 0 -2.552683 -0.043330 0.263011 22 1 0 -2.794804 -0.094042 1.328808 23 1 0 -3.477792 -0.031786 -0.340525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409693 0.000000 3 H 2.164242 1.086416 0.000000 4 H 1.086311 2.166012 2.488268 0.000000 5 C 1.389683 2.405466 3.377757 2.148754 0.000000 6 H 2.141681 3.388267 4.267822 2.462698 1.088438 7 C 2.397839 1.380862 2.143878 3.374910 2.730577 8 H 3.380571 2.131325 2.455376 4.266005 3.810997 9 C 2.530622 2.935353 4.021687 3.501916 1.514842 10 C 2.906483 2.506396 3.481397 3.991566 2.556164 11 H 3.062197 3.577276 4.631748 3.920897 2.135591 12 H 3.378970 3.815499 4.885550 4.283092 2.150972 13 H 3.411913 2.942525 3.811505 4.443167 3.225047 14 H 3.866708 3.394076 4.292024 4.948474 3.364158 15 C 2.828762 3.138450 3.861028 3.426484 2.295783 16 C 3.160996 2.823352 3.411161 3.911042 2.999167 17 H 3.449415 3.956689 4.797127 4.059325 2.495589 18 H 3.974414 3.467632 4.083965 4.840485 3.672557 19 O 3.087222 3.538808 3.964784 3.249380 2.957028 20 O 3.582494 3.063059 3.202545 4.058003 3.865347 21 C 3.705477 3.662379 3.765746 3.857897 3.949789 22 H 3.733210 3.679630 3.506578 3.623733 4.303123 23 H 4.771548 4.732180 4.825403 4.912095 4.871297 6 7 8 9 10 6 H 0.000000 7 C 3.812690 0.000000 8 H 4.887585 1.088052 0.000000 9 C 2.215042 2.557328 3.535886 0.000000 10 C 3.539067 1.513949 2.220889 1.557060 0.000000 11 H 2.559803 3.328060 4.270543 1.097495 2.182330 12 H 2.518733 3.274106 4.150230 1.098194 2.204147 13 H 4.164059 2.121719 2.609358 2.180693 1.098088 14 H 4.259785 2.158996 2.492452 2.202307 1.096881 15 C 2.709288 2.998950 3.733057 2.814545 3.232010 16 C 3.746059 2.285421 2.685722 3.147769 2.857861 17 H 2.615547 3.695223 4.478766 2.738470 3.492747 18 H 4.458276 2.515771 2.643460 3.371774 2.787400 19 O 3.116623 3.837500 4.510231 3.941866 4.402453 20 O 4.566795 2.904855 3.022780 4.340701 3.947050 21 C 4.349380 3.900118 4.257648 4.800447 4.829417 22 H 4.683267 4.237295 4.565909 5.344744 5.351020 23 H 5.173201 4.827829 5.087690 5.629077 5.670529 11 12 13 14 15 11 H 0.000000 12 H 1.743192 0.000000 13 H 2.287289 2.942272 0.000000 14 H 2.848522 2.348255 1.746601 0.000000 15 C 3.857192 2.708389 4.290841 3.451128 0.000000 16 C 4.237481 3.194171 3.906682 2.891379 1.373125 17 H 3.683059 2.244586 4.531090 3.571600 1.080930 18 H 4.423148 3.257086 3.796636 2.416574 2.197587 19 O 4.899378 3.960252 5.399803 4.751893 1.393318 20 O 5.396369 4.523232 4.888725 4.082252 2.255591 21 C 5.821939 4.912145 5.804972 5.089095 2.248361 22 H 6.289872 5.628655 6.223229 5.766948 3.082056 23 H 6.678404 5.571240 6.692476 5.772383 2.887056 16 17 18 19 20 16 C 0.000000 17 H 2.201426 0.000000 18 H 1.081046 2.672231 0.000000 19 O 2.253560 2.107700 3.247293 0.000000 20 O 1.394008 3.252233 2.110674 2.287351 0.000000 21 C 2.248072 3.168604 3.167913 1.419377 1.421311 22 H 3.081396 4.043546 4.043780 2.064512 2.063757 23 H 2.886974 3.595604 3.593781 2.073780 2.076995 21 22 23 21 C 0.000000 22 H 1.094129 0.000000 23 H 1.104634 1.804721 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 0.829811 0.700265 1.475155 2 6 0 0.792829 -0.708889 1.462846 3 1 0 0.319678 -1.241692 2.282936 4 1 0 0.402539 1.245023 2.312262 5 6 0 1.118082 1.365798 0.289750 6 1 0 1.002711 2.447318 0.248488 7 6 0 1.078366 -1.364478 0.281554 8 1 0 0.920261 -2.439517 0.225417 9 6 0 2.057900 0.767195 -0.736488 10 6 0 2.102686 -0.787907 -0.672582 11 1 0 3.065173 1.167745 -0.564862 12 1 0 1.779876 1.112666 -1.741169 13 1 0 3.094744 -1.106882 -0.326356 14 1 0 1.987354 -1.225377 -1.671816 15 6 0 -0.752986 0.712870 -0.869305 16 6 0 -0.742750 -0.659729 -0.905887 17 1 0 -0.445957 1.389013 -1.654782 18 1 0 -0.427810 -1.282045 -1.731838 19 8 0 -1.808696 1.139568 -0.066348 20 8 0 -1.789666 -1.146953 -0.124965 21 6 0 -2.581025 -0.017020 0.217277 22 1 0 -2.822587 -0.048258 1.283949 23 1 0 -3.506558 -0.007549 -0.385645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9564096 1.0012965 0.9303110 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8044828794 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002703 -0.000365 0.000925 Ang= 0.33 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=329173426. 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) = -500.508058141 A.U. after 12 cycles NFock= 12 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 0.000558505 0.002983335 -0.004723034 2 6 -0.001333993 0.001009303 0.002061567 3 1 0.000548406 -0.000065616 0.000284416 4 1 0.000331754 0.000133448 0.000086154 5 6 -0.000421102 -0.002596333 0.003947509 6 1 -0.000446859 -0.000119758 0.000368138 7 6 0.000785888 -0.001346089 -0.001451827 8 1 -0.000052058 -0.000039759 -0.000317781 9 6 -0.000067172 -0.000333325 0.000086164 10 6 0.000368555 0.000349164 -0.000152200 11 1 0.000112110 -0.000244618 0.000408493 12 1 0.000409878 -0.000040278 -0.000109493 13 1 0.000068063 0.000199013 -0.000160126 14 1 -0.000284043 0.000156530 -0.000042196 15 6 -0.001956366 0.010576912 0.000030945 16 6 0.000788686 -0.010238608 -0.000509652 17 1 -0.000217467 -0.000188918 -0.000060027 18 1 0.000087026 -0.000276244 0.000199586 19 8 0.001778829 0.001023409 0.000512154 20 8 -0.000608147 0.000064077 -0.000290248 21 6 -0.000501257 -0.001058464 -0.000296358 22 1 0.000027994 0.000140447 0.000137365 23 1 0.000022771 -0.000087628 -0.000009550 ------------------------------------------------------------------- Cartesian Forces: Max 0.010576912 RMS 0.002069949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008159406 RMS 0.000888215 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 10 11 12 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03527 -0.00004 0.00137 0.00363 0.00670 Eigenvalues --- 0.01420 0.01548 0.01764 0.01853 0.02587 Eigenvalues --- 0.02668 0.02830 0.03161 0.03538 0.03770 Eigenvalues --- 0.03914 0.03997 0.04286 0.04534 0.04725 Eigenvalues --- 0.05005 0.06314 0.06949 0.07216 0.07474 Eigenvalues --- 0.07717 0.07790 0.08373 0.08602 0.09695 Eigenvalues --- 0.09773 0.10124 0.10333 0.10861 0.11295 Eigenvalues --- 0.11328 0.12816 0.15268 0.18213 0.18822 Eigenvalues --- 0.23200 0.24649 0.24872 0.25615 0.27257 Eigenvalues --- 0.28161 0.29068 0.30257 0.30661 0.31487 Eigenvalues --- 0.31620 0.32653 0.32734 0.33359 0.34412 Eigenvalues --- 0.34796 0.35529 0.35575 0.36384 0.36415 Eigenvalues --- 0.36667 0.37857 0.49782 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.57882 0.55462 0.16341 -0.16274 -0.13987 D73 R17 D9 D15 D12 1 0.13408 -0.13096 0.12574 -0.12105 -0.11997 RFO step: Lambda0=2.017076482D-05 Lambda=-5.91679121D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02113123 RMS(Int)= 0.00030030 Iteration 2 RMS(Cart)= 0.00036959 RMS(Int)= 0.00007592 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66393 0.00073 0.00000 0.00144 0.00143 2.66536 R2 2.05283 0.00000 0.00000 0.00028 0.00028 2.05311 R3 2.62612 -0.00453 0.00000 -0.01447 -0.01447 2.61165 R4 2.05303 0.00001 0.00000 -0.00022 -0.00022 2.05281 R5 2.60945 0.00221 0.00000 0.00500 0.00499 2.61444 R6 2.05685 -0.00008 0.00000 -0.00039 -0.00039 2.05646 R7 2.86264 0.00067 0.00000 -0.00147 -0.00142 2.86121 R8 4.33840 0.00016 0.00000 0.02750 0.02751 4.36591 R9 2.05612 0.00007 0.00000 0.00025 0.00025 2.05638 R10 2.86095 0.00032 0.00000 0.00130 0.00128 2.86223 R11 4.31882 -0.00020 0.00000 0.00467 0.00465 4.32347 R12 2.94242 0.00010 0.00000 -0.00107 -0.00103 2.94139 R13 2.07397 0.00008 0.00000 0.00066 0.00066 2.07462 R14 2.07529 -0.00002 0.00000 -0.00077 -0.00077 2.07451 R15 2.07509 -0.00004 0.00000 -0.00037 -0.00037 2.07472 R16 2.07281 0.00001 0.00000 0.00054 0.00054 2.07335 R17 2.59483 0.00816 0.00000 0.02361 0.02355 2.61838 R18 2.04266 -0.00014 0.00000 -0.00057 -0.00057 2.04209 R19 2.63299 -0.00107 0.00000 -0.00563 -0.00563 2.62736 R20 2.04288 0.00003 0.00000 -0.00016 -0.00016 2.04272 R21 2.63429 -0.00025 0.00000 -0.00082 -0.00084 2.63346 R22 2.68223 0.00210 0.00000 0.00644 0.00647 2.68870 R23 2.68589 0.00085 0.00000 -0.00286 -0.00284 2.68305 R24 2.06760 0.00012 0.00000 -0.00026 -0.00026 2.06734 R25 2.08745 -0.00001 0.00000 -0.00019 -0.00019 2.08726 A1 2.09173 -0.00045 0.00000 -0.00169 -0.00169 2.09004 A2 2.06772 0.00126 0.00000 0.00424 0.00412 2.07184 A3 2.09295 -0.00068 0.00000 0.00128 0.00128 2.09423 A4 2.08871 0.00024 0.00000 0.00264 0.00268 2.09140 A5 2.06762 -0.00046 0.00000 -0.00148 -0.00159 2.06603 A6 2.09784 0.00030 0.00000 0.00106 0.00108 2.09892 A7 2.07855 -0.00043 0.00000 -0.00306 -0.00309 2.07546 A8 2.11452 -0.00013 0.00000 -0.00190 -0.00201 2.11251 A9 1.69651 0.00052 0.00000 -0.00237 -0.00227 1.69424 A10 2.01831 0.00046 0.00000 0.00562 0.00576 2.02407 A11 1.74880 -0.00055 0.00000 -0.00870 -0.00872 1.74008 A12 1.62204 0.00027 0.00000 0.00956 0.00945 1.63150 A13 2.07508 0.00057 0.00000 0.00291 0.00292 2.07800 A14 2.09237 -0.00097 0.00000 0.00413 0.00398 2.09635 A15 1.70450 0.00001 0.00000 0.00024 0.00030 1.70480 A16 2.02872 0.00037 0.00000 -0.00329 -0.00319 2.02553 A17 1.73360 -0.00054 0.00000 -0.00241 -0.00243 1.73117 A18 1.66518 0.00055 0.00000 -0.00649 -0.00655 1.65863 A19 1.96568 0.00045 0.00000 0.00213 0.00174 1.96742 A20 1.89573 -0.00021 0.00000 -0.00531 -0.00518 1.89054 A21 1.91601 0.00010 0.00000 0.00477 0.00488 1.92088 A22 1.90889 -0.00040 0.00000 -0.00303 -0.00292 1.90597 A23 1.93801 -0.00009 0.00000 -0.00072 -0.00061 1.93739 A24 1.83444 0.00011 0.00000 0.00195 0.00190 1.83634 A25 1.96792 -0.00008 0.00000 0.00253 0.00208 1.97000 A26 1.87750 0.00019 0.00000 0.00237 0.00249 1.88000 A27 1.92954 -0.00001 0.00000 -0.00293 -0.00277 1.92677 A28 1.90609 -0.00047 0.00000 -0.00203 -0.00190 1.90419 A29 1.93683 0.00030 0.00000 -0.00013 0.00000 1.93684 A30 1.84042 0.00006 0.00000 0.00009 0.00002 1.84045 A31 1.86677 -0.00079 0.00000 -0.00549 -0.00560 1.86117 A32 1.52826 0.00047 0.00000 0.00851 0.00855 1.53681 A33 1.81262 0.00029 0.00000 -0.01647 -0.01642 1.79620 A34 2.21906 0.00006 0.00000 -0.00003 -0.00008 2.21898 A35 1.90406 -0.00032 0.00000 -0.00058 -0.00066 1.90340 A36 2.02910 0.00033 0.00000 0.00729 0.00733 2.03643 A37 1.87585 -0.00082 0.00000 -0.00134 -0.00139 1.87446 A38 1.55811 0.00015 0.00000 -0.00503 -0.00497 1.55313 A39 1.77174 0.00107 0.00000 0.01106 0.01107 1.78281 A40 2.21176 0.00048 0.00000 0.00430 0.00423 2.21599 A41 1.90589 -0.00089 0.00000 -0.00574 -0.00569 1.90020 A42 2.03264 0.00030 0.00000 -0.00018 -0.00016 2.03248 A43 1.85240 -0.00035 0.00000 -0.00106 -0.00110 1.85131 A44 1.84957 0.00000 0.00000 0.00371 0.00366 1.85323 A45 1.87206 0.00147 0.00000 0.00178 0.00177 1.87383 A46 1.91581 -0.00064 0.00000 -0.00510 -0.00509 1.91072 A47 1.91756 -0.00016 0.00000 0.00057 0.00056 1.91812 A48 1.91238 -0.00049 0.00000 0.00240 0.00239 1.91477 A49 1.91973 -0.00022 0.00000 -0.00127 -0.00125 1.91847 A50 1.92557 0.00006 0.00000 0.00160 0.00160 1.92717 D1 0.02024 -0.00004 0.00000 -0.01132 -0.01134 0.00890 D2 2.90598 0.00036 0.00000 -0.00159 -0.00158 2.90439 D3 -2.85723 -0.00052 0.00000 -0.02759 -0.02764 -2.88487 D4 0.02851 -0.00012 0.00000 -0.01787 -0.01788 0.01062 D5 2.98177 0.00027 0.00000 -0.00101 -0.00095 2.98082 D6 -0.57512 0.00010 0.00000 0.00213 0.00222 -0.57290 D7 1.13284 0.00072 0.00000 0.01160 0.01159 1.14443 D8 0.10449 -0.00024 0.00000 -0.01683 -0.01683 0.08766 D9 2.83078 -0.00041 0.00000 -0.01369 -0.01365 2.81713 D10 -1.74444 0.00021 0.00000 -0.00423 -0.00428 -1.74873 D11 -2.99686 -0.00006 0.00000 0.00399 0.00396 -2.99290 D12 0.59689 -0.00010 0.00000 -0.00435 -0.00445 0.59244 D13 -1.16198 -0.00052 0.00000 0.00214 0.00212 -1.15986 D14 -0.11250 0.00033 0.00000 0.01401 0.01400 -0.09850 D15 -2.80193 0.00029 0.00000 0.00566 0.00559 -2.79635 D16 1.72238 -0.00013 0.00000 0.01215 0.01216 1.73454 D17 0.46413 0.00012 0.00000 0.03519 0.03520 0.49932 D18 -1.65304 0.00048 0.00000 0.04131 0.04134 -1.61170 D19 2.63319 0.00041 0.00000 0.03936 0.03934 2.67253 D20 -3.07926 -0.00024 0.00000 0.03635 0.03636 -3.04290 D21 1.08675 0.00012 0.00000 0.04247 0.04250 1.12926 D22 -0.91020 0.00005 0.00000 0.04052 0.04050 -0.86970 D23 -1.28533 -0.00064 0.00000 0.03233 0.03232 -1.25301 D24 2.88069 -0.00028 0.00000 0.03845 0.03846 2.91915 D25 0.88373 -0.00035 0.00000 0.03650 0.03646 0.92019 D26 -1.02695 -0.00015 0.00000 0.01215 0.01209 -1.01486 D27 3.01817 -0.00023 0.00000 0.01018 0.01020 3.02837 D28 0.98553 -0.00071 0.00000 0.00173 0.00179 0.98732 D29 3.13778 0.00030 0.00000 0.01828 0.01816 -3.12725 D30 0.89971 0.00022 0.00000 0.01631 0.01628 0.91599 D31 -1.13292 -0.00026 0.00000 0.00786 0.00787 -1.12506 D32 1.10080 -0.00016 0.00000 0.01162 0.01144 1.11225 D33 -1.13726 -0.00024 0.00000 0.00965 0.00956 -1.12770 D34 3.11328 -0.00072 0.00000 0.00120 0.00115 3.11443 D35 -0.64753 0.00057 0.00000 0.04243 0.04242 -0.60511 D36 1.45508 0.00006 0.00000 0.04305 0.04303 1.49811 D37 -2.82699 0.00024 0.00000 0.04297 0.04300 -2.78399 D38 2.93464 0.00047 0.00000 0.03280 0.03279 2.96743 D39 -1.24593 -0.00004 0.00000 0.03343 0.03339 -1.21254 D40 0.75518 0.00014 0.00000 0.03334 0.03337 0.78855 D41 1.13365 0.00071 0.00000 0.03967 0.03964 1.17329 D42 -3.04692 0.00020 0.00000 0.04030 0.04024 -3.00668 D43 -1.04581 0.00038 0.00000 0.04021 0.04022 -1.00559 D44 0.96413 -0.00070 0.00000 0.01313 0.01317 0.97730 D45 -3.07573 -0.00031 0.00000 0.01545 0.01545 -3.06029 D46 -1.03570 0.00012 0.00000 0.01514 0.01514 -1.02057 D47 3.07728 -0.00023 0.00000 0.01562 0.01568 3.09296 D48 -0.96258 0.00015 0.00000 0.01795 0.01796 -0.94462 D49 1.07745 0.00058 0.00000 0.01763 0.01765 1.09510 D50 -1.15084 0.00018 0.00000 0.01023 0.01042 -1.14042 D51 1.09249 0.00056 0.00000 0.01256 0.01269 1.10518 D52 3.13251 0.00099 0.00000 0.01224 0.01239 -3.13829 D53 0.12075 0.00005 0.00000 -0.05188 -0.05192 0.06883 D54 -1.96541 0.00018 0.00000 -0.05511 -0.05509 -2.02050 D55 2.29622 0.00021 0.00000 -0.05394 -0.05400 2.24222 D56 2.23040 -0.00020 0.00000 -0.05932 -0.05937 2.17103 D57 0.14424 -0.00007 0.00000 -0.06255 -0.06254 0.08170 D58 -1.87732 -0.00004 0.00000 -0.06138 -0.06145 -1.93877 D59 -2.03615 -0.00035 0.00000 -0.05917 -0.05915 -2.09530 D60 2.16088 -0.00022 0.00000 -0.06239 -0.06232 2.09856 D61 0.13932 -0.00019 0.00000 -0.06123 -0.06123 0.07809 D62 0.03963 -0.00025 0.00000 -0.01696 -0.01690 0.02273 D63 -1.75126 0.00001 0.00000 -0.01121 -0.01113 -1.76239 D64 1.94803 0.00020 0.00000 -0.00747 -0.00741 1.94062 D65 1.78653 -0.00025 0.00000 -0.01017 -0.01017 1.77636 D66 -0.00436 0.00000 0.00000 -0.00441 -0.00440 -0.00876 D67 -2.58825 0.00019 0.00000 -0.00068 -0.00068 -2.58893 D68 -1.91072 -0.00004 0.00000 0.00506 0.00506 -1.90566 D69 2.58158 0.00021 0.00000 0.01082 0.01083 2.59241 D70 -0.00231 0.00040 0.00000 0.01455 0.01455 0.01224 D71 -2.14653 0.00056 0.00000 -0.00021 -0.00022 -2.14674 D72 -0.16062 -0.00033 0.00000 -0.01473 -0.01471 -0.17533 D73 2.49296 -0.00021 0.00000 -0.00362 -0.00359 2.48937 D74 2.14133 -0.00096 0.00000 -0.00597 -0.00602 2.13531 D75 0.16392 -0.00021 0.00000 -0.00750 -0.00747 0.15645 D76 -2.48403 -0.00016 0.00000 -0.00605 -0.00603 -2.49005 D77 0.25981 0.00052 0.00000 0.01056 0.01060 0.27041 D78 2.33630 0.00044 0.00000 0.01165 0.01167 2.34796 D79 -1.82647 0.00000 0.00000 0.01072 0.01074 -1.81573 D80 -0.26080 -0.00031 0.00000 -0.00244 -0.00241 -0.26321 D81 -2.33950 -0.00013 0.00000 0.00131 0.00133 -2.33817 D82 1.82409 0.00024 0.00000 -0.00141 -0.00139 1.82270 Item Value Threshold Converged? Maximum Force 0.008159 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.110625 0.001800 NO RMS Displacement 0.021115 0.001200 NO Predicted change in Energy=-3.055707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841998 0.686935 1.529011 2 6 0 0.831191 -0.723214 1.502068 3 1 0 0.380461 -1.275857 2.321505 4 1 0 0.406536 1.213372 2.373777 5 6 0 1.131671 1.370962 0.363595 6 1 0 0.994019 2.450168 0.338831 7 6 0 1.124498 -1.360309 0.309524 8 1 0 0.984034 -2.436949 0.236946 9 6 0 2.094470 0.801769 -0.656946 10 6 0 2.128798 -0.754345 -0.648745 11 1 0 3.098736 1.186297 -0.435934 12 1 0 1.852966 1.184764 -1.657006 13 1 0 3.128037 -1.090066 -0.341852 14 1 0 1.983236 -1.155682 -1.659449 15 6 0 -0.737233 0.712829 -0.824564 16 6 0 -0.714242 -0.671977 -0.865057 17 1 0 -0.434012 1.393532 -1.607158 18 1 0 -0.395653 -1.292954 -1.690507 19 8 0 -1.785065 1.125802 -0.009370 20 8 0 -1.760399 -1.163159 -0.086392 21 6 0 -2.554431 -0.039447 0.263813 22 1 0 -2.795182 -0.075817 1.330363 23 1 0 -3.479334 -0.029361 -0.339879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410448 0.000000 3 H 2.166475 1.086300 0.000000 4 H 1.086458 2.165773 2.489914 0.000000 5 C 1.382027 2.402495 3.376889 2.142776 0.000000 6 H 2.132752 3.383784 4.265057 2.452714 1.088232 7 C 2.399618 1.383503 2.146810 3.376454 2.731815 8 H 3.383528 2.135599 2.461265 4.269004 3.812876 9 C 2.521960 2.929640 4.015660 3.493396 1.514089 10 C 2.911317 2.512121 3.485834 3.996716 2.556565 11 H 3.033684 3.541729 4.588539 3.891420 2.131359 12 H 3.379437 3.829381 4.904231 4.282544 2.153547 13 H 3.447295 2.968186 3.831079 4.481856 3.246504 14 H 3.855378 3.392555 4.293172 4.936123 3.346908 15 C 2.834424 3.152046 3.886112 3.433386 2.310339 16 C 3.162291 2.827414 3.423043 3.911614 3.015059 17 H 3.458763 3.968456 4.819066 4.072692 2.517090 18 H 3.977064 3.467317 4.086427 4.841857 3.694388 19 O 3.075822 3.542330 3.986283 3.238854 2.950688 20 O 3.578386 3.071335 3.223965 4.049190 3.871476 21 C 3.696496 3.669230 3.791622 3.845625 3.947982 22 H 3.721603 3.687707 3.536547 3.605790 4.295112 23 H 4.762325 4.738652 4.851261 4.899827 4.870026 6 7 8 9 10 6 H 0.000000 7 C 3.812823 0.000000 8 H 4.888190 1.088187 0.000000 9 C 2.218059 2.559197 3.538560 0.000000 10 C 3.540047 1.514625 2.219479 1.556514 0.000000 11 H 2.574386 3.307344 4.248840 1.097842 2.179945 12 H 2.514438 3.297773 4.178385 1.097785 2.202912 13 H 4.189347 2.124027 2.597277 2.178666 1.097894 14 H 4.239555 2.157813 2.497271 2.202044 1.097169 15 C 2.714603 3.008338 3.743082 2.838054 3.224538 16 C 3.757032 2.287882 2.685829 3.178695 2.852446 17 H 2.634886 3.699495 4.481536 2.765196 3.478495 18 H 4.478880 2.513070 2.631983 3.414210 2.783562 19 O 3.098144 3.840312 4.519046 3.946536 4.388858 20 O 4.563307 2.918604 3.042861 4.364229 3.950851 21 C 4.335355 3.909128 4.274281 4.813286 4.824569 22 H 4.660663 4.249226 4.588353 5.350538 5.350032 23 H 5.159418 4.836157 5.104004 5.644342 5.663227 11 12 13 14 15 11 H 0.000000 12 H 1.744409 0.000000 13 H 2.278495 2.920666 0.000000 14 H 2.868134 2.344070 1.746693 0.000000 15 C 3.884568 2.761306 4.292290 3.404308 0.000000 16 C 4.263347 3.265766 3.900211 2.853316 1.385588 17 H 3.727603 2.297027 4.522992 3.513447 1.080627 18 H 4.464459 3.346117 3.778416 2.383049 2.211266 19 O 4.902768 3.994177 5.399925 4.704043 1.390338 20 O 5.408634 4.586500 4.895652 4.060710 2.260774 21 C 5.826696 4.961187 5.810428 5.053250 2.247819 22 H 6.281003 5.667338 6.237750 5.739195 3.082341 23 H 6.690146 5.625153 6.691969 5.731451 2.881819 16 17 18 19 20 16 C 0.000000 17 H 2.212593 0.000000 18 H 1.080962 2.688053 0.000000 19 O 2.260724 2.109491 3.256849 0.000000 20 O 1.393566 3.257101 2.110110 2.290390 0.000000 21 C 2.249608 3.170195 3.170326 1.422799 1.419809 22 H 3.083113 4.045138 4.045345 2.063761 2.064045 23 H 2.886953 3.592298 3.595823 2.077062 2.074726 21 22 23 21 C 0.000000 22 H 1.093990 0.000000 23 H 1.104532 1.805528 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 0.824725 0.715909 1.462059 2 6 0 0.798207 -0.694263 1.470624 3 1 0 0.342725 -1.221066 2.304329 4 1 0 0.396541 1.268245 2.293910 5 6 0 1.120047 1.367141 0.279401 6 1 0 0.994352 2.446851 0.227677 7 6 0 1.082438 -1.364376 0.294085 8 1 0 0.929901 -2.440868 0.248816 9 6 0 2.074768 0.761767 -0.727820 10 6 0 2.091817 -0.793935 -0.680513 11 1 0 3.083609 1.140511 -0.517940 12 1 0 1.835874 1.122162 -1.736868 13 1 0 3.087773 -1.132952 -0.366647 14 1 0 1.940129 -1.218913 -1.680595 15 6 0 -0.758024 0.700214 -0.889243 16 6 0 -0.750486 -0.685341 -0.894908 17 1 0 -0.448557 1.357600 -1.689135 18 1 0 -0.440187 -1.330393 -1.704909 19 8 0 -1.799849 1.145213 -0.083254 20 8 0 -1.800743 -1.145094 -0.102687 21 6 0 -2.581659 -0.004148 0.220225 22 1 0 -2.821029 -0.011000 1.287684 23 1 0 -3.507393 0.001064 -0.382254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529218 0.9994105 0.9279053 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2025622040 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005288 -0.000335 0.001109 Ang= 0.62 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=329173426. 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) = -500.508335236 A.U. after 11 cycles NFock= 11 Conv=0.97D-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 -0.000175253 -0.000104079 0.000794842 2 6 -0.000012546 -0.000241956 -0.000149061 3 1 0.000026574 -0.000003235 0.000009325 4 1 0.000002187 0.000004051 -0.000013918 5 6 -0.000033333 0.000436198 -0.000680118 6 1 0.000081898 0.000057134 -0.000070249 7 6 -0.000051940 0.000084131 0.000108953 8 1 0.000041274 -0.000006459 0.000088728 9 6 -0.000004489 0.000070015 -0.000057093 10 6 0.000084139 -0.000155959 0.000038042 11 1 -0.000054770 -0.000031943 0.000120180 12 1 0.000130362 0.000097872 -0.000019755 13 1 0.000011801 -0.000111643 -0.000168401 14 1 -0.000137924 0.000027831 0.000008710 15 6 0.000381691 -0.001824797 -0.000304513 16 6 -0.000305074 0.001761146 0.000089822 17 1 0.000028502 0.000112847 0.000024888 18 1 -0.000031953 0.000075759 -0.000071276 19 8 -0.000335674 -0.000460763 0.000219548 20 8 0.000455947 -0.000462846 0.000120151 21 6 -0.000042921 0.000643056 -0.000124696 22 1 -0.000080811 -0.000080292 0.000059338 23 1 0.000022315 0.000113933 -0.000023449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824797 RMS 0.000374377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001327354 RMS 0.000153073 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 9 10 11 12 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03536 -0.00115 0.00247 0.00367 0.00660 Eigenvalues --- 0.01420 0.01548 0.01763 0.01847 0.02592 Eigenvalues --- 0.02672 0.02829 0.03154 0.03543 0.03772 Eigenvalues --- 0.03916 0.03998 0.04286 0.04533 0.04724 Eigenvalues --- 0.05004 0.06314 0.06951 0.07216 0.07476 Eigenvalues --- 0.07717 0.07799 0.08380 0.08604 0.09724 Eigenvalues --- 0.09774 0.10123 0.10336 0.10872 0.11320 Eigenvalues --- 0.11378 0.12826 0.15274 0.18274 0.18889 Eigenvalues --- 0.23210 0.24679 0.24869 0.25615 0.27276 Eigenvalues --- 0.28152 0.29098 0.30257 0.30661 0.31489 Eigenvalues --- 0.31624 0.32654 0.32743 0.33514 0.34713 Eigenvalues --- 0.34855 0.35528 0.35585 0.36384 0.36415 Eigenvalues --- 0.36701 0.37848 0.49794 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D73 1 0.57379 0.56055 -0.16771 0.15838 0.14247 D76 R17 D9 D6 D15 1 -0.13775 -0.13074 0.12349 0.11911 -0.11908 RFO step: Lambda0=7.210998885D-07 Lambda=-1.22885666D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06121611 RMS(Int)= 0.00244307 Iteration 2 RMS(Cart)= 0.00303272 RMS(Int)= 0.00064545 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00064544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66536 0.00014 0.00000 0.00045 0.00047 2.66583 R2 2.05311 -0.00001 0.00000 -0.00068 -0.00068 2.05242 R3 2.61165 0.00070 0.00000 0.01228 0.01232 2.62397 R4 2.05281 0.00000 0.00000 -0.00005 -0.00005 2.05276 R5 2.61444 -0.00006 0.00000 0.00165 0.00163 2.61607 R6 2.05646 0.00005 0.00000 0.00022 0.00022 2.05668 R7 2.86121 -0.00003 0.00000 0.00214 0.00205 2.86326 R8 4.36591 0.00002 0.00000 -0.03497 -0.03497 4.33094 R9 2.05638 -0.00001 0.00000 0.00049 0.00049 2.05686 R10 2.86223 0.00001 0.00000 -0.00041 -0.00031 2.86192 R11 4.32347 0.00006 0.00000 -0.00598 -0.00601 4.31746 R12 2.94139 0.00009 0.00000 0.00266 0.00268 2.94407 R13 2.07462 -0.00004 0.00000 -0.00014 -0.00014 2.07448 R14 2.07451 0.00002 0.00000 -0.00115 -0.00115 2.07336 R15 2.07472 0.00000 0.00000 -0.00061 -0.00061 2.07411 R16 2.07335 0.00000 0.00000 0.00150 0.00150 2.07485 R17 2.61838 -0.00133 0.00000 -0.02242 -0.02296 2.59542 R18 2.04209 0.00006 0.00000 0.00121 0.00121 2.04330 R19 2.62736 0.00025 0.00000 0.01193 0.01182 2.63918 R20 2.04272 0.00000 0.00000 0.00066 0.00066 2.04338 R21 2.63346 0.00002 0.00000 -0.00089 -0.00111 2.63235 R22 2.68870 -0.00055 0.00000 -0.01653 -0.01609 2.67261 R23 2.68305 0.00024 0.00000 0.01299 0.01336 2.69641 R24 2.06734 0.00008 0.00000 0.00086 0.00086 2.06820 R25 2.08726 0.00000 0.00000 0.00032 0.00032 2.08758 A1 2.09004 0.00010 0.00000 0.00375 0.00418 2.09422 A2 2.07184 -0.00021 0.00000 -0.00782 -0.00861 2.06323 A3 2.09423 0.00009 0.00000 0.00533 0.00568 2.09991 A4 2.09140 -0.00001 0.00000 -0.00110 -0.00069 2.09071 A5 2.06603 0.00001 0.00000 0.00586 0.00503 2.07106 A6 2.09892 0.00000 0.00000 -0.00635 -0.00594 2.09298 A7 2.07546 0.00001 0.00000 0.00701 0.00691 2.08237 A8 2.11251 0.00005 0.00000 -0.01710 -0.01824 2.09427 A9 1.69424 -0.00009 0.00000 0.00664 0.00711 1.70135 A10 2.02407 -0.00006 0.00000 -0.00172 -0.00095 2.02312 A11 1.74008 0.00015 0.00000 -0.00232 -0.00203 1.73805 A12 1.63150 -0.00007 0.00000 0.02455 0.02392 1.65542 A13 2.07800 -0.00008 0.00000 -0.00715 -0.00711 2.07088 A14 2.09635 0.00016 0.00000 0.01915 0.01812 2.11447 A15 1.70480 0.00000 0.00000 -0.00788 -0.00730 1.69750 A16 2.02553 -0.00008 0.00000 -0.00496 -0.00408 2.02145 A17 1.73117 0.00009 0.00000 0.01494 0.01525 1.74641 A18 1.65863 -0.00009 0.00000 -0.02282 -0.02356 1.63507 A19 1.96742 -0.00003 0.00000 0.00694 0.00306 1.97048 A20 1.89054 0.00000 0.00000 -0.01271 -0.01162 1.87893 A21 1.92088 -0.00001 0.00000 0.00362 0.00491 1.92580 A22 1.90597 0.00006 0.00000 -0.00238 -0.00110 1.90487 A23 1.93739 0.00000 0.00000 -0.00006 0.00093 1.93833 A24 1.83634 -0.00002 0.00000 0.00393 0.00334 1.83969 A25 1.97000 0.00000 0.00000 -0.00183 -0.00541 1.96459 A26 1.88000 -0.00002 0.00000 0.01133 0.01242 1.89242 A27 1.92677 -0.00001 0.00000 -0.00863 -0.00752 1.91925 A28 1.90419 0.00010 0.00000 0.00442 0.00562 1.90981 A29 1.93684 -0.00005 0.00000 -0.00042 0.00043 1.93727 A30 1.84045 -0.00002 0.00000 -0.00444 -0.00495 1.83549 A31 1.86117 0.00020 0.00000 0.01323 0.01212 1.87329 A32 1.53681 -0.00011 0.00000 0.01706 0.01742 1.55423 A33 1.79620 -0.00011 0.00000 -0.02257 -0.02191 1.77429 A34 2.21898 0.00002 0.00000 0.00366 0.00317 2.22215 A35 1.90340 0.00000 0.00000 -0.00273 -0.00256 1.90084 A36 2.03643 -0.00002 0.00000 -0.00691 -0.00669 2.02974 A37 1.87446 0.00011 0.00000 -0.00324 -0.00440 1.87007 A38 1.55313 0.00001 0.00000 -0.00999 -0.00971 1.54343 A39 1.78281 -0.00023 0.00000 0.00530 0.00610 1.78891 A40 2.21599 -0.00012 0.00000 -0.00541 -0.00558 2.21040 A41 1.90020 0.00024 0.00000 0.00720 0.00718 1.90738 A42 2.03248 -0.00009 0.00000 0.00303 0.00324 2.03572 A43 1.85131 0.00012 0.00000 0.00054 -0.00013 1.85118 A44 1.85323 -0.00013 0.00000 -0.01101 -0.01180 1.84144 A45 1.87383 -0.00024 0.00000 -0.00344 -0.00345 1.87038 A46 1.91072 0.00015 0.00000 0.01131 0.01132 1.92204 A47 1.91812 -0.00006 0.00000 -0.00256 -0.00257 1.91555 A48 1.91477 0.00002 0.00000 -0.00866 -0.00872 1.90605 A49 1.91847 0.00013 0.00000 0.00238 0.00245 1.92093 A50 1.92717 -0.00002 0.00000 0.00087 0.00087 1.92803 D1 0.00890 -0.00002 0.00000 -0.02133 -0.02128 -0.01238 D2 2.90439 -0.00005 0.00000 -0.02937 -0.02919 2.87520 D3 -2.88487 0.00002 0.00000 -0.02773 -0.02774 -2.91261 D4 0.01062 -0.00001 0.00000 -0.03576 -0.03566 -0.02503 D5 2.98082 -0.00001 0.00000 0.01466 0.01495 2.99577 D6 -0.57290 -0.00002 0.00000 -0.01823 -0.01756 -0.59045 D7 1.14443 -0.00014 0.00000 0.01141 0.01102 1.15545 D8 0.08766 0.00003 0.00000 0.00849 0.00869 0.09635 D9 2.81713 0.00003 0.00000 -0.02440 -0.02381 2.79332 D10 -1.74873 -0.00010 0.00000 0.00523 0.00476 -1.74397 D11 -2.99290 0.00002 0.00000 0.00868 0.00842 -2.98448 D12 0.59244 0.00003 0.00000 -0.00771 -0.00837 0.58407 D13 -1.15986 0.00010 0.00000 0.01943 0.01989 -1.13997 D14 -0.09850 -0.00001 0.00000 0.00139 0.00127 -0.09724 D15 -2.79635 0.00000 0.00000 -0.01500 -0.01552 -2.81187 D16 1.73454 0.00007 0.00000 0.01214 0.01274 1.74727 D17 0.49932 0.00005 0.00000 0.12186 0.12184 0.62117 D18 -1.61170 -0.00001 0.00000 0.12917 0.12923 -1.48248 D19 2.67253 0.00002 0.00000 0.12960 0.12909 2.80162 D20 -3.04290 0.00006 0.00000 0.09199 0.09235 -2.95056 D21 1.12926 0.00000 0.00000 0.09930 0.09973 1.22899 D22 -0.86970 0.00003 0.00000 0.09973 0.09960 -0.77010 D23 -1.25301 0.00018 0.00000 0.10168 0.10221 -1.15080 D24 2.91915 0.00013 0.00000 0.10898 0.10960 3.02875 D25 0.92019 0.00015 0.00000 0.10941 0.10947 1.02966 D26 -1.01486 -0.00002 0.00000 0.05552 0.05545 -0.95942 D27 3.02837 -0.00004 0.00000 0.04305 0.04303 3.07140 D28 0.98732 0.00002 0.00000 0.04783 0.04766 1.03498 D29 -3.12725 -0.00004 0.00000 0.04695 0.04677 -3.08048 D30 0.91599 -0.00007 0.00000 0.03448 0.03435 0.95034 D31 -1.12506 -0.00001 0.00000 0.03926 0.03898 -1.08608 D32 1.11225 0.00001 0.00000 0.04360 0.04263 1.15487 D33 -1.12770 -0.00001 0.00000 0.03113 0.03021 -1.09750 D34 3.11443 0.00005 0.00000 0.03591 0.03484 -3.13392 D35 -0.60511 -0.00005 0.00000 0.11247 0.11234 -0.49276 D36 1.49811 0.00005 0.00000 0.12454 0.12447 1.62257 D37 -2.78399 0.00002 0.00000 0.12106 0.12149 -2.66250 D38 2.96743 -0.00004 0.00000 0.09733 0.09696 3.06438 D39 -1.21254 0.00006 0.00000 0.10940 0.10908 -1.10346 D40 0.78855 0.00003 0.00000 0.10592 0.10610 0.89465 D41 1.17329 -0.00008 0.00000 0.09333 0.09270 1.26599 D42 -3.00668 0.00003 0.00000 0.10540 0.10482 -2.90186 D43 -1.00559 -0.00001 0.00000 0.10192 0.10184 -0.90375 D44 0.97730 0.00013 0.00000 0.05642 0.05644 1.03373 D45 -3.06029 0.00003 0.00000 0.04601 0.04584 -3.01445 D46 -1.02057 -0.00008 0.00000 0.04728 0.04742 -0.97315 D47 3.09296 0.00007 0.00000 0.05063 0.05087 -3.13936 D48 -0.94462 -0.00003 0.00000 0.04023 0.04026 -0.90436 D49 1.09510 -0.00014 0.00000 0.04149 0.04185 1.13694 D50 -1.14042 -0.00001 0.00000 0.04306 0.04389 -1.09653 D51 1.10518 -0.00012 0.00000 0.03265 0.03329 1.13847 D52 -3.13829 -0.00022 0.00000 0.03392 0.03487 -3.10342 D53 0.06883 -0.00005 0.00000 -0.15661 -0.15648 -0.08765 D54 -2.02050 -0.00010 0.00000 -0.17273 -0.17253 -2.19303 D55 2.24222 -0.00010 0.00000 -0.16973 -0.17010 2.07212 D56 2.17103 -0.00003 0.00000 -0.16981 -0.16992 2.00111 D57 0.08170 -0.00008 0.00000 -0.18593 -0.18597 -0.10427 D58 -1.93877 -0.00008 0.00000 -0.18293 -0.18354 -2.12231 D59 -2.09530 -0.00002 0.00000 -0.16650 -0.16598 -2.26128 D60 2.09856 -0.00006 0.00000 -0.18262 -0.18203 1.91653 D61 0.07809 -0.00006 0.00000 -0.17961 -0.17960 -0.10151 D62 0.02273 0.00001 0.00000 -0.06528 -0.06552 -0.04280 D63 -1.76239 -0.00004 0.00000 -0.04654 -0.04628 -1.80867 D64 1.94062 -0.00009 0.00000 -0.05743 -0.05733 1.88329 D65 1.77636 0.00004 0.00000 -0.03004 -0.03056 1.74580 D66 -0.00876 -0.00001 0.00000 -0.01130 -0.01131 -0.02007 D67 -2.58893 -0.00006 0.00000 -0.02219 -0.02236 -2.61130 D68 -1.90566 0.00005 0.00000 -0.04449 -0.04497 -1.95063 D69 2.59241 -0.00001 0.00000 -0.02575 -0.02573 2.56669 D70 0.01224 -0.00005 0.00000 -0.03664 -0.03678 -0.02454 D71 -2.14674 -0.00020 0.00000 0.00551 0.00612 -2.14062 D72 -0.17533 -0.00002 0.00000 0.00871 0.00856 -0.16677 D73 2.48937 0.00000 0.00000 -0.00050 -0.00079 2.48858 D74 2.13531 0.00015 0.00000 0.04839 0.04763 2.18294 D75 0.15645 0.00004 0.00000 0.04681 0.04692 0.20337 D76 -2.49005 0.00003 0.00000 0.04047 0.04050 -2.44956 D77 0.27041 -0.00001 0.00000 0.01988 0.02007 0.29047 D78 2.34796 -0.00003 0.00000 0.01380 0.01387 2.36183 D79 -1.81573 0.00001 0.00000 0.02050 0.02060 -1.79514 D80 -0.26321 0.00000 0.00000 -0.04080 -0.04077 -0.30398 D81 -2.33817 -0.00006 0.00000 -0.04755 -0.04750 -2.38567 D82 1.82270 -0.00014 0.00000 -0.04458 -0.04453 1.77817 Item Value Threshold Converged? Maximum Force 0.001327 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.304619 0.001800 NO RMS Displacement 0.061169 0.001200 NO Predicted change in Energy=-5.629735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814714 0.686216 1.530385 2 6 0 0.858106 -0.723592 1.505487 3 1 0 0.439551 -1.291074 2.331784 4 1 0 0.353519 1.200444 2.368522 5 6 0 1.098336 1.372541 0.357108 6 1 0 0.937982 2.448265 0.317045 7 6 0 1.150615 -1.357925 0.310275 8 1 0 1.039415 -2.439126 0.252373 9 6 0 2.117911 0.818256 -0.617051 10 6 0 2.099328 -0.737659 -0.694122 11 1 0 3.110234 1.150391 -0.285273 12 1 0 1.978273 1.263842 -1.609899 13 1 0 3.108482 -1.124659 -0.503050 14 1 0 1.848051 -1.078411 -1.707171 15 6 0 -0.721235 0.670473 -0.846541 16 6 0 -0.718203 -0.702849 -0.829140 17 1 0 -0.412060 1.316477 -1.656623 18 1 0 -0.419681 -1.357882 -1.636018 19 8 0 -1.776929 1.130799 -0.056552 20 8 0 -1.747025 -1.154776 -0.005928 21 6 0 -2.552563 -0.008000 0.262396 22 1 0 -2.820129 0.003786 1.323563 23 1 0 -3.461591 -0.028244 -0.364998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410696 0.000000 3 H 2.166256 1.086274 0.000000 4 H 1.086096 2.168260 2.493273 0.000000 5 C 1.388546 2.402137 3.380560 2.151779 0.000000 6 H 2.142942 3.388134 4.276711 2.471278 1.088347 7 C 2.404165 1.384367 2.143964 3.378904 2.731368 8 H 3.384016 2.132187 2.449859 4.265560 3.813561 9 C 2.515399 2.910253 3.995221 3.488953 1.515174 10 C 2.937020 2.525690 3.495316 4.022919 2.561253 11 H 2.963356 3.433761 4.465678 3.826827 2.123614 12 H 3.398367 3.861386 4.942886 4.297869 2.157597 13 H 3.560266 3.042904 3.897072 4.608888 3.319121 14 H 3.829290 3.380393 4.282786 4.902864 3.290971 15 C 2.830046 3.157495 3.911117 3.431121 2.291836 16 C 3.137944 2.817031 3.417286 3.872486 3.002373 17 H 3.472639 3.971667 4.840656 4.098947 2.517847 18 H 3.965876 3.450234 4.060319 4.814479 3.705690 19 O 3.071259 3.580801 4.059852 3.228721 2.914910 20 O 3.508849 3.042532 3.203839 3.949349 3.822984 21 C 3.664463 3.700001 3.857640 3.787006 3.904347 22 H 3.704129 3.753876 3.649477 3.549080 4.261677 23 H 4.731778 4.758362 4.907778 4.851481 4.824580 6 7 8 9 10 6 H 0.000000 7 C 3.812130 0.000000 8 H 4.888870 1.088446 0.000000 9 C 2.218489 2.555651 3.539715 0.000000 10 C 3.538544 1.514463 2.216812 1.557933 0.000000 11 H 2.601142 3.238275 4.178753 1.097768 2.180326 12 H 2.489613 3.353467 4.249880 1.097175 2.204383 13 H 4.260212 2.132874 2.565058 2.183837 1.097574 14 H 4.166907 2.152820 2.518978 2.204207 1.097962 15 C 2.695826 2.992732 3.738597 2.852237 3.156207 16 C 3.739813 2.284704 2.696951 3.225257 2.820979 17 H 2.645547 3.669204 4.455961 2.780232 3.384221 18 H 4.488257 2.500777 2.619937 3.494745 2.759937 19 O 3.040729 3.859899 4.557586 3.947356 4.350057 20 O 4.505050 2.921913 3.079046 4.382244 3.929635 21 C 4.268504 3.941842 4.337370 4.823842 4.804937 22 H 4.594775 4.318311 4.691625 5.367828 5.368598 23 H 5.094559 4.847318 5.143205 5.648977 5.615640 11 12 13 14 15 11 H 0.000000 12 H 1.746093 0.000000 13 H 2.285450 2.864859 0.000000 14 H 2.929583 2.347886 1.743770 0.000000 15 C 3.901986 2.867429 4.243491 3.224982 0.000000 16 C 4.288031 3.427600 3.863647 2.738182 1.373436 17 H 3.783482 2.391369 4.436675 3.293348 1.081269 18 H 4.536104 3.553070 3.712943 2.285996 2.197369 19 O 4.892551 4.065972 5.399415 4.554737 1.396593 20 O 5.383753 4.722318 4.880982 3.978019 2.256194 21 C 5.805952 5.064736 5.820675 4.938661 2.245847 22 H 6.250780 5.763471 6.305420 5.669956 3.091792 23 H 6.677157 5.728123 6.662360 5.576431 2.868735 16 17 18 19 20 16 C 0.000000 17 H 2.203662 0.000000 18 H 1.081312 2.674448 0.000000 19 O 2.253898 2.111296 3.245052 0.000000 20 O 1.392980 3.257916 2.111940 2.286331 0.000000 21 C 2.244804 3.165221 3.158376 1.414284 1.426879 22 H 3.090559 4.050118 4.046653 2.064738 2.064306 23 H 2.862988 3.574383 3.554806 2.067996 2.082725 21 22 23 21 C 0.000000 22 H 1.094443 0.000000 23 H 1.104702 1.806582 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 0.787509 0.675667 1.483060 2 6 0 0.820061 -0.734348 1.453724 3 1 0 0.395286 -1.301216 2.277263 4 1 0 0.328428 1.190762 2.321825 5 6 0 1.079050 1.363528 0.312628 6 1 0 0.927104 2.440582 0.275670 7 6 0 1.110331 -1.367097 0.257128 8 1 0 0.990909 -2.447214 0.195502 9 6 0 2.096487 0.804492 -0.661052 10 6 0 2.066053 -0.750978 -0.743168 11 1 0 3.090602 1.127879 -0.326013 12 1 0 1.962518 1.254319 -1.652768 13 1 0 3.071756 -1.146381 -0.551110 14 1 0 1.814417 -1.086533 -1.757861 15 6 0 -0.743196 0.679410 -0.897295 16 6 0 -0.750815 -0.693943 -0.884305 17 1 0 -0.427227 1.325591 -1.704609 18 1 0 -0.455561 -1.348680 -1.692623 19 8 0 -1.797065 1.145358 -0.108166 20 8 0 -1.784938 -1.140530 -0.064828 21 6 0 -2.582188 0.011578 0.205401 22 1 0 -2.852027 0.022038 1.266006 23 1 0 -3.489940 0.000373 -0.424064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9563402 1.0038379 0.9322601 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.9977360619 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010324 0.001130 -0.002407 Ang= -1.22 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=329173426. 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) = -500.508105683 A.U. after 12 cycles NFock= 12 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 0.001245990 0.001314500 -0.004166398 2 6 -0.000059935 0.000858910 0.000064553 3 1 -0.000042726 0.000023052 0.000027542 4 1 0.000025876 0.000015998 0.000077185 5 6 -0.000745777 -0.002568018 0.002717068 6 1 -0.000286928 -0.000223975 0.000486394 7 6 0.000375840 -0.000200446 0.000293090 8 1 -0.000158032 0.000019471 -0.000270560 9 6 0.000185823 -0.000317845 0.000291025 10 6 -0.000281639 0.000733004 -0.000028456 11 1 0.000207198 -0.000007965 -0.000086414 12 1 -0.000160819 -0.000302181 -0.000012861 13 1 0.000115107 0.000380728 0.000296170 14 1 0.000154647 -0.000040212 -0.000030447 15 6 -0.001629751 0.010755535 0.001295767 16 6 0.000870971 -0.011243372 -0.000278073 17 1 -0.000313829 -0.000463403 -0.000028476 18 1 0.000254287 -0.000322307 0.000315213 19 8 0.002323883 0.002892956 -0.000062478 20 8 -0.001973449 0.002947063 -0.000768202 21 6 -0.000176429 -0.003947517 0.000102822 22 1 0.000174523 0.000472336 -0.000323781 23 1 -0.000104830 -0.000776315 0.000089318 ------------------------------------------------------------------- Cartesian Forces: Max 0.011243372 RMS 0.002184719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008218771 RMS 0.000910919 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03576 0.00050 0.00223 0.00326 0.00649 Eigenvalues --- 0.01418 0.01544 0.01752 0.01799 0.02568 Eigenvalues --- 0.02658 0.02856 0.03156 0.03569 0.03776 Eigenvalues --- 0.03922 0.04001 0.04286 0.04544 0.04722 Eigenvalues --- 0.05005 0.06318 0.06955 0.07216 0.07460 Eigenvalues --- 0.07720 0.07807 0.08381 0.08608 0.09737 Eigenvalues --- 0.09857 0.10124 0.10341 0.10952 0.11321 Eigenvalues --- 0.11382 0.12832 0.15281 0.18385 0.18992 Eigenvalues --- 0.23273 0.24687 0.24816 0.25589 0.27290 Eigenvalues --- 0.28043 0.29236 0.30257 0.30662 0.31490 Eigenvalues --- 0.31659 0.32658 0.32820 0.33592 0.34774 Eigenvalues --- 0.35281 0.35523 0.35644 0.36378 0.36413 Eigenvalues --- 0.36777 0.37816 0.49802 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 -0.57523 -0.55999 -0.16633 0.15993 0.14434 D73 R17 D9 D12 D6 1 -0.13490 0.13244 -0.12214 0.11973 -0.11842 RFO step: Lambda0=3.365728973D-05 Lambda=-5.69221302D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01638214 RMS(Int)= 0.00018420 Iteration 2 RMS(Cart)= 0.00022252 RMS(Int)= 0.00004630 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66583 -0.00032 0.00000 0.00043 0.00040 2.66623 R2 2.05242 0.00006 0.00000 0.00045 0.00045 2.05287 R3 2.62397 -0.00399 0.00000 -0.01111 -0.01112 2.61285 R4 2.05276 0.00003 0.00000 0.00010 0.00010 2.05286 R5 2.61607 -0.00017 0.00000 -0.00381 -0.00382 2.61225 R6 2.05668 -0.00020 0.00000 -0.00023 -0.00023 2.05644 R7 2.86326 0.00021 0.00000 -0.00137 -0.00138 2.86188 R8 4.33094 -0.00039 0.00000 0.00910 0.00912 4.34006 R9 2.05686 0.00001 0.00000 -0.00019 -0.00019 2.05668 R10 2.86192 0.00011 0.00000 0.00013 0.00017 2.86209 R11 4.31746 -0.00013 0.00000 0.02812 0.02812 4.34558 R12 2.94407 -0.00026 0.00000 -0.00208 -0.00206 2.94201 R13 2.07448 0.00016 0.00000 0.00028 0.00028 2.07476 R14 2.07336 -0.00009 0.00000 0.00012 0.00012 2.07348 R15 2.07411 0.00002 0.00000 0.00037 0.00037 2.07448 R16 2.07485 0.00000 0.00000 -0.00042 -0.00042 2.07442 R17 2.59542 0.00822 0.00000 0.02317 0.02314 2.61856 R18 2.04330 -0.00034 0.00000 -0.00083 -0.00083 2.04248 R19 2.63918 -0.00095 0.00000 -0.00647 -0.00649 2.63269 R20 2.04338 0.00003 0.00000 -0.00065 -0.00065 2.04273 R21 2.63235 -0.00068 0.00000 -0.00232 -0.00234 2.63002 R22 2.67261 0.00353 0.00000 0.01512 0.01515 2.68776 R23 2.69641 -0.00142 0.00000 -0.01325 -0.01321 2.68320 R24 2.06820 -0.00035 0.00000 -0.00097 -0.00097 2.06723 R25 2.08758 0.00005 0.00000 0.00000 0.00000 2.08758 A1 2.09422 -0.00050 0.00000 -0.00318 -0.00315 2.09107 A2 2.06323 0.00111 0.00000 0.00486 0.00480 2.06803 A3 2.09991 -0.00053 0.00000 -0.00190 -0.00188 2.09804 A4 2.09071 -0.00001 0.00000 -0.00020 -0.00018 2.09053 A5 2.07106 0.00005 0.00000 -0.00127 -0.00133 2.06974 A6 2.09298 0.00001 0.00000 0.00230 0.00233 2.09531 A7 2.08237 -0.00015 0.00000 -0.00535 -0.00537 2.07701 A8 2.09427 -0.00041 0.00000 0.00539 0.00532 2.09959 A9 1.70135 0.00051 0.00000 0.00059 0.00060 1.70196 A10 2.02312 0.00044 0.00000 0.00232 0.00239 2.02551 A11 1.73805 -0.00073 0.00000 -0.00265 -0.00263 1.73542 A12 1.65542 0.00047 0.00000 -0.00322 -0.00327 1.65215 A13 2.07088 0.00046 0.00000 0.00448 0.00446 2.07534 A14 2.11447 -0.00091 0.00000 -0.00422 -0.00425 2.11022 A15 1.69750 0.00009 0.00000 -0.00134 -0.00131 1.69619 A16 2.02145 0.00042 0.00000 0.00111 0.00116 2.02261 A17 1.74641 -0.00058 0.00000 -0.00571 -0.00566 1.74075 A18 1.63507 0.00052 0.00000 0.00342 0.00333 1.63840 A19 1.97048 0.00022 0.00000 -0.00049 -0.00076 1.96972 A20 1.87893 -0.00002 0.00000 0.00238 0.00245 1.88137 A21 1.92580 0.00005 0.00000 0.00006 0.00015 1.92595 A22 1.90487 -0.00038 0.00000 -0.00016 -0.00006 1.90481 A23 1.93833 0.00003 0.00000 -0.00141 -0.00135 1.93698 A24 1.83969 0.00009 0.00000 -0.00022 -0.00027 1.83942 A25 1.96459 -0.00002 0.00000 0.00366 0.00345 1.96804 A26 1.89242 0.00015 0.00000 -0.00391 -0.00383 1.88859 A27 1.91925 0.00000 0.00000 0.00181 0.00186 1.92110 A28 1.90981 -0.00051 0.00000 -0.00383 -0.00375 1.90606 A29 1.93727 0.00031 0.00000 0.00032 0.00037 1.93763 A30 1.83549 0.00008 0.00000 0.00161 0.00158 1.83708 A31 1.87329 -0.00098 0.00000 -0.00455 -0.00462 1.86867 A32 1.55423 0.00037 0.00000 -0.00458 -0.00458 1.54965 A33 1.77429 0.00078 0.00000 0.00484 0.00487 1.77917 A34 2.22215 -0.00001 0.00000 -0.00504 -0.00510 2.21705 A35 1.90084 -0.00017 0.00000 0.00225 0.00227 1.90310 A36 2.02974 0.00015 0.00000 0.00577 0.00580 2.03554 A37 1.87007 -0.00088 0.00000 -0.00279 -0.00287 1.86719 A38 1.54343 0.00004 0.00000 -0.00072 -0.00070 1.54272 A39 1.78891 0.00146 0.00000 0.00312 0.00317 1.79208 A40 2.21040 0.00075 0.00000 0.00837 0.00836 2.21877 A41 1.90738 -0.00135 0.00000 -0.00843 -0.00842 1.89895 A42 2.03572 0.00042 0.00000 0.00091 0.00093 2.03665 A43 1.85118 -0.00092 0.00000 -0.00395 -0.00402 1.84716 A44 1.84144 0.00099 0.00000 0.00928 0.00924 1.85068 A45 1.87038 0.00138 0.00000 0.00192 0.00194 1.87232 A46 1.92204 -0.00098 0.00000 -0.00991 -0.00990 1.91215 A47 1.91555 0.00056 0.00000 0.00326 0.00325 1.91880 A48 1.90605 -0.00015 0.00000 0.00757 0.00756 1.91361 A49 1.92093 -0.00079 0.00000 -0.00291 -0.00291 1.91802 A50 1.92803 0.00001 0.00000 0.00009 0.00009 1.92813 D1 -0.01238 0.00005 0.00000 0.00709 0.00712 -0.00526 D2 2.87520 0.00030 0.00000 0.01106 0.01108 2.88627 D3 -2.91261 -0.00022 0.00000 0.00836 0.00839 -2.90422 D4 -0.02503 0.00003 0.00000 0.01232 0.01235 -0.01268 D5 2.99577 0.00019 0.00000 -0.00202 -0.00200 2.99377 D6 -0.59045 0.00000 0.00000 0.00448 0.00452 -0.58593 D7 1.15545 0.00078 0.00000 0.00232 0.00229 1.15774 D8 0.09635 -0.00009 0.00000 -0.00057 -0.00054 0.09581 D9 2.79332 -0.00027 0.00000 0.00593 0.00598 2.79929 D10 -1.74397 0.00050 0.00000 0.00377 0.00374 -1.74023 D11 -2.98448 -0.00015 0.00000 -0.00070 -0.00070 -2.98517 D12 0.58407 -0.00016 0.00000 -0.00465 -0.00468 0.57939 D13 -1.13997 -0.00064 0.00000 -0.00694 -0.00688 -1.14684 D14 -0.09724 0.00009 0.00000 0.00289 0.00290 -0.09434 D15 -2.81187 0.00008 0.00000 -0.00106 -0.00109 -2.81296 D16 1.74727 -0.00040 0.00000 -0.00334 -0.00328 1.74399 D17 0.62117 -0.00008 0.00000 -0.03237 -0.03236 0.58881 D18 -1.48248 0.00027 0.00000 -0.03348 -0.03347 -1.51595 D19 2.80162 0.00015 0.00000 -0.03455 -0.03459 2.76703 D20 -2.95056 -0.00039 0.00000 -0.02800 -0.02796 -2.97852 D21 1.22899 -0.00004 0.00000 -0.02911 -0.02907 1.19991 D22 -0.77010 -0.00016 0.00000 -0.03019 -0.03019 -0.80029 D23 -1.15080 -0.00088 0.00000 -0.03220 -0.03216 -1.18295 D24 3.02875 -0.00053 0.00000 -0.03331 -0.03327 2.99548 D25 1.02966 -0.00065 0.00000 -0.03439 -0.03438 0.99527 D26 -0.95942 0.00001 0.00000 -0.01548 -0.01550 -0.97492 D27 3.07140 0.00011 0.00000 -0.00724 -0.00725 3.06415 D28 1.03498 -0.00020 0.00000 -0.01255 -0.01257 1.02240 D29 -3.08048 0.00021 0.00000 -0.00936 -0.00938 -3.08986 D30 0.95034 0.00031 0.00000 -0.00112 -0.00113 0.94921 D31 -1.08608 0.00000 0.00000 -0.00643 -0.00646 -1.09254 D32 1.15487 -0.00022 0.00000 -0.01051 -0.01061 1.14426 D33 -1.09750 -0.00012 0.00000 -0.00228 -0.00236 -1.09985 D34 -3.13392 -0.00043 0.00000 -0.00758 -0.00769 3.14158 D35 -0.49276 0.00038 0.00000 -0.02269 -0.02270 -0.51547 D36 1.62257 -0.00018 0.00000 -0.02785 -0.02785 1.59472 D37 -2.66250 -0.00001 0.00000 -0.02712 -0.02710 -2.68960 D38 3.06438 0.00035 0.00000 -0.02737 -0.02739 3.03699 D39 -1.10346 -0.00021 0.00000 -0.03253 -0.03254 -1.13601 D40 0.89465 -0.00004 0.00000 -0.03180 -0.03179 0.86286 D41 1.26599 0.00066 0.00000 -0.02290 -0.02294 1.24306 D42 -2.90186 0.00010 0.00000 -0.02805 -0.02809 -2.92994 D43 -0.90375 0.00027 0.00000 -0.02733 -0.02733 -0.93108 D44 1.03373 -0.00088 0.00000 -0.01595 -0.01594 1.01780 D45 -3.01445 -0.00025 0.00000 -0.00787 -0.00787 -3.02232 D46 -0.97315 0.00032 0.00000 -0.00685 -0.00683 -0.97997 D47 -3.13936 -0.00052 0.00000 -0.01310 -0.01307 3.13076 D48 -0.90436 0.00011 0.00000 -0.00501 -0.00500 -0.90936 D49 1.13694 0.00068 0.00000 -0.00399 -0.00396 1.13299 D50 -1.09653 -0.00006 0.00000 -0.01209 -0.01203 -1.10857 D51 1.13847 0.00057 0.00000 -0.00401 -0.00397 1.13450 D52 -3.10342 0.00113 0.00000 -0.00299 -0.00292 -3.10634 D53 -0.08765 0.00007 0.00000 0.03823 0.03825 -0.04940 D54 -2.19303 0.00026 0.00000 0.04342 0.04344 -2.14959 D55 2.07212 0.00029 0.00000 0.04355 0.04354 2.11566 D56 2.00111 -0.00007 0.00000 0.04081 0.04080 2.04191 D57 -0.10427 0.00012 0.00000 0.04600 0.04599 -0.05828 D58 -2.12231 0.00015 0.00000 0.04613 0.04609 -2.07622 D59 -2.26128 -0.00017 0.00000 0.03963 0.03967 -2.22161 D60 1.91653 0.00001 0.00000 0.04482 0.04486 1.96139 D61 -0.10151 0.00005 0.00000 0.04495 0.04496 -0.05655 D62 -0.04280 0.00009 0.00000 0.01820 0.01813 -0.02467 D63 -1.80867 0.00041 0.00000 0.01758 0.01758 -1.79108 D64 1.88329 0.00073 0.00000 0.01657 0.01657 1.89986 D65 1.74580 -0.00024 0.00000 0.00569 0.00564 1.75144 D66 -0.02007 0.00008 0.00000 0.00507 0.00509 -0.01498 D67 -2.61130 0.00040 0.00000 0.00407 0.00407 -2.60722 D68 -1.95063 -0.00026 0.00000 0.01377 0.01370 -1.93693 D69 2.56669 0.00006 0.00000 0.01316 0.01316 2.57984 D70 -0.02454 0.00038 0.00000 0.01215 0.01214 -0.01240 D71 -2.14062 0.00069 0.00000 -0.00468 -0.00465 -2.14526 D72 -0.16677 -0.00011 0.00000 -0.00672 -0.00673 -0.17351 D73 2.48858 -0.00017 0.00000 -0.00336 -0.00337 2.48520 D74 2.18294 -0.00090 0.00000 -0.01477 -0.01482 2.16812 D75 0.20337 -0.00007 0.00000 -0.00980 -0.00978 0.19360 D76 -2.44956 0.00002 0.00000 -0.01374 -0.01373 -2.46328 D77 0.29047 0.00038 0.00000 0.00098 0.00100 0.29148 D78 2.36183 0.00047 0.00000 0.00571 0.00572 2.36756 D79 -1.79514 0.00021 0.00000 0.00152 0.00153 -1.79360 D80 -0.30398 -0.00042 0.00000 0.00441 0.00444 -0.29954 D81 -2.38567 0.00004 0.00000 0.01097 0.01099 -2.37468 D82 1.77817 0.00063 0.00000 0.00784 0.00786 1.78604 Item Value Threshold Converged? Maximum Force 0.008219 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.077003 0.001800 NO RMS Displacement 0.016383 0.001200 NO Predicted change in Energy=-2.789201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824481 0.684878 1.527315 2 6 0 0.855844 -0.725505 1.505041 3 1 0 0.429111 -1.287759 2.330796 4 1 0 0.369500 1.201727 2.367539 5 6 0 1.106560 1.369358 0.359555 6 1 0 0.950271 2.445839 0.328034 7 6 0 1.151993 -1.361801 0.314117 8 1 0 1.034329 -2.441942 0.251281 9 6 0 2.111605 0.813961 -0.627841 10 6 0 2.109995 -0.741945 -0.681813 11 1 0 3.107611 1.162570 -0.324749 12 1 0 1.944060 1.241801 -1.624244 13 1 0 3.119930 -1.112008 -0.462302 14 1 0 1.884740 -1.100536 -1.694582 15 6 0 -0.729625 0.687176 -0.839486 16 6 0 -0.722925 -0.698490 -0.840343 17 1 0 -0.418975 1.340055 -1.642880 18 1 0 -0.418403 -1.348964 -1.648205 19 8 0 -1.778751 1.136096 -0.040300 20 8 0 -1.758118 -1.152561 -0.028465 21 6 0 -2.557674 -0.015323 0.260468 22 1 0 -2.821862 -0.011669 1.322011 23 1 0 -3.468597 -0.027664 -0.364376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410907 0.000000 3 H 2.166378 1.086325 0.000000 4 H 1.086332 2.166716 2.490471 0.000000 5 C 1.382660 2.400718 3.377129 2.145544 0.000000 6 H 2.134264 3.384033 4.268772 2.458595 1.088223 7 C 2.401668 1.382345 2.143603 3.376465 2.731915 8 H 3.383682 2.133057 2.454141 4.265780 3.813522 9 C 2.513573 2.914803 4.000193 3.486775 1.514441 10 C 2.927220 2.521011 3.492720 4.013195 2.559088 11 H 2.978425 3.461707 4.497821 3.840209 2.124910 12 H 3.390567 3.853172 4.933162 4.291291 2.157112 13 H 3.529371 3.024220 3.882369 4.574520 3.299437 14 H 3.833076 3.381843 4.284573 4.908889 3.305362 15 C 2.831431 3.163256 3.910719 3.428972 2.296659 16 C 3.148647 2.827379 3.424988 3.885193 3.010442 17 H 3.467792 3.975061 4.838880 4.089534 2.517511 18 H 3.970542 3.457654 4.068719 4.822139 3.707545 19 O 3.072105 3.576971 4.046210 3.227534 2.922210 20 O 3.530786 3.060525 3.219993 3.976212 3.836276 21 C 3.678880 3.702084 3.850485 3.806482 3.918388 22 H 3.717949 3.750811 3.635227 3.570749 4.273881 23 H 4.745180 4.762614 4.903460 4.868855 4.838161 6 7 8 9 10 6 H 0.000000 7 C 3.813005 0.000000 8 H 4.889106 1.088347 0.000000 9 C 2.219329 2.557749 3.540379 0.000000 10 C 3.539310 1.514552 2.217592 1.556842 0.000000 11 H 2.593651 3.256538 4.197954 1.097917 2.179428 12 H 2.499743 3.341162 4.232632 1.097241 2.202490 13 H 4.241500 2.130258 2.574424 2.180247 1.097770 14 H 4.188195 2.154077 2.511762 2.203338 1.097738 15 C 2.697786 3.011576 3.754022 2.851921 3.182874 16 C 3.748532 2.299582 2.705404 3.219817 2.837685 17 H 2.642365 3.687521 4.472521 2.776853 3.413806 18 H 4.492140 2.513368 2.629274 3.481426 2.774020 19 O 3.049369 3.867086 4.560788 3.947637 4.365882 20 O 4.517847 2.937667 3.088450 4.381918 3.944334 21 C 4.285739 3.946836 4.334865 4.824828 4.816950 22 H 4.610458 4.316275 4.682190 5.368676 5.373252 23 H 5.111168 4.856967 5.146272 5.649460 5.633086 11 12 13 14 15 11 H 0.000000 12 H 1.746086 0.000000 13 H 2.278766 2.876317 0.000000 14 H 2.914362 2.344144 1.744804 0.000000 15 C 3.900684 2.841134 4.265958 3.280549 0.000000 16 C 4.289800 3.389991 3.883483 2.773315 1.385682 17 H 3.769056 2.365150 4.464328 3.356525 1.080831 18 H 4.526822 3.506262 3.739294 2.316967 2.212861 19 O 4.894706 4.047143 5.406397 4.600036 1.393159 20 O 5.396567 4.688880 4.897470 4.006128 2.258359 21 C 5.815958 5.039654 5.827547 4.973424 2.246145 22 H 6.264927 5.741570 6.300747 5.695399 3.088351 23 H 6.683168 5.700497 6.677880 5.619494 2.870313 16 17 18 19 20 16 C 0.000000 17 H 2.211813 0.000000 18 H 1.080968 2.689025 0.000000 19 O 2.262862 2.111600 3.257519 0.000000 20 O 1.391744 3.257725 2.111153 2.288780 0.000000 21 C 2.246065 3.167620 3.161979 1.422304 1.419888 22 H 3.090799 4.048655 4.048106 2.064301 2.063243 23 H 2.866229 3.578466 3.563388 2.077244 2.074600 21 22 23 21 C 0.000000 22 H 1.093930 0.000000 23 H 1.104701 1.806218 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 0.800474 0.683365 1.475076 2 6 0 0.822838 -0.727239 1.456268 3 1 0 0.392476 -1.284729 2.283369 4 1 0 0.348749 1.205170 2.313994 5 6 0 1.086984 1.363162 0.305659 6 1 0 0.937569 2.440536 0.271484 7 6 0 1.114993 -1.368336 0.266933 8 1 0 0.990443 -2.447855 0.206741 9 6 0 2.088524 0.798939 -0.680293 10 6 0 2.076991 -0.757053 -0.730443 11 1 0 3.086717 1.141929 -0.377983 12 1 0 1.923773 1.225391 -1.677756 13 1 0 3.084530 -1.133012 -0.509947 14 1 0 1.849513 -1.116686 -1.742346 15 6 0 -0.753443 0.689765 -0.891842 16 6 0 -0.755585 -0.695913 -0.889295 17 1 0 -0.438586 1.338674 -1.696813 18 1 0 -0.455171 -1.350299 -1.695534 19 8 0 -1.799731 1.147332 -0.093840 20 8 0 -1.793703 -1.141374 -0.076383 21 6 0 -2.586004 0.001649 0.209696 22 1 0 -2.850227 0.009596 1.271207 23 1 0 -3.496949 -0.006415 -0.415186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543546 0.9999751 0.9281237 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3051629668 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001602 -0.001014 -0.000175 Ang= 0.22 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=329173426. 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) = -500.508354954 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 -0.000000992 -0.000283755 0.000273418 2 6 -0.000200696 0.000448657 0.000575237 3 1 -0.000003894 0.000001128 0.000004254 4 1 -0.000010616 -0.000013833 -0.000002391 5 6 0.000121676 0.000104027 -0.000265400 6 1 -0.000048619 -0.000024156 -0.000055507 7 6 0.000255814 -0.000396328 -0.000568615 8 1 -0.000034596 0.000002150 -0.000069457 9 6 0.000130504 0.000044358 0.000046989 10 6 -0.000122519 0.000000476 0.000007040 11 1 0.000021281 0.000048842 -0.000116465 12 1 -0.000114329 -0.000029168 0.000012622 13 1 -0.000028442 0.000010182 0.000074372 14 1 0.000080339 -0.000032670 -0.000002785 15 6 0.000249273 -0.001333344 0.000043445 16 6 -0.000060941 0.002021454 0.000003413 17 1 -0.000179376 0.000040403 -0.000076881 18 1 0.000187040 0.000032983 0.000078506 19 8 -0.000164694 -0.000824488 -0.000100176 20 8 -0.000157290 -0.000704660 0.000202652 21 6 0.000056530 0.000771302 0.000022577 22 1 0.000021849 -0.000098188 -0.000058668 23 1 0.000002696 0.000214626 -0.000028181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021454 RMS 0.000369388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001277109 RMS 0.000158690 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 13 14 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03637 -0.00157 0.00227 0.00341 0.00671 Eigenvalues --- 0.01418 0.01565 0.01697 0.01785 0.02489 Eigenvalues --- 0.02642 0.02865 0.03152 0.03573 0.03773 Eigenvalues --- 0.03916 0.04001 0.04278 0.04540 0.04711 Eigenvalues --- 0.05008 0.06275 0.06951 0.07216 0.07451 Eigenvalues --- 0.07724 0.07788 0.08386 0.08619 0.09763 Eigenvalues --- 0.09892 0.10090 0.10312 0.11022 0.11336 Eigenvalues --- 0.11386 0.12836 0.15278 0.18470 0.19031 Eigenvalues --- 0.23382 0.24690 0.24843 0.25592 0.27298 Eigenvalues --- 0.28064 0.29360 0.30257 0.30662 0.31492 Eigenvalues --- 0.31684 0.32657 0.32886 0.33612 0.34779 Eigenvalues --- 0.35467 0.35524 0.35822 0.36381 0.36418 Eigenvalues --- 0.36888 0.37822 0.49814 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 -0.57017 -0.56445 -0.16283 0.16196 0.14447 D73 R17 D9 D6 D17 1 -0.14149 0.13621 -0.12314 -0.11949 0.11898 RFO step: Lambda0=5.389704634D-07 Lambda=-1.61269102D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06122282 RMS(Int)= 0.00246166 Iteration 2 RMS(Cart)= 0.00300136 RMS(Int)= 0.00063570 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00063570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66623 -0.00022 0.00000 -0.00350 -0.00347 2.66275 R2 2.05287 0.00000 0.00000 0.00007 0.00007 2.05294 R3 2.61285 0.00033 0.00000 0.00662 0.00664 2.61949 R4 2.05286 0.00000 0.00000 -0.00026 -0.00026 2.05259 R5 2.61225 0.00059 0.00000 0.01351 0.01351 2.62577 R6 2.05644 -0.00002 0.00000 0.00025 0.00025 2.05670 R7 2.86188 -0.00002 0.00000 -0.00050 -0.00038 2.86150 R8 4.34006 0.00003 0.00000 0.00067 0.00068 4.34074 R9 2.05668 0.00001 0.00000 -0.00063 -0.00063 2.05605 R10 2.86209 -0.00010 0.00000 -0.00044 -0.00056 2.86153 R11 4.34558 0.00007 0.00000 -0.03647 -0.03650 4.30908 R12 2.94201 -0.00006 0.00000 0.00019 0.00019 2.94220 R13 2.07476 0.00000 0.00000 -0.00072 -0.00072 2.07404 R14 2.07348 -0.00001 0.00000 0.00150 0.00150 2.07498 R15 2.07448 -0.00001 0.00000 0.00024 0.00024 2.07473 R16 2.07442 0.00000 0.00000 -0.00146 -0.00146 2.07296 R17 2.61856 -0.00128 0.00000 -0.01933 -0.01981 2.59875 R18 2.04248 0.00003 0.00000 0.00068 0.00068 2.04315 R19 2.63269 -0.00017 0.00000 -0.00456 -0.00472 2.62797 R20 2.04273 -0.00003 0.00000 0.00027 0.00027 2.04301 R21 2.63002 0.00051 0.00000 0.01351 0.01337 2.64339 R22 2.68776 -0.00072 0.00000 -0.01547 -0.01511 2.67266 R23 2.68320 0.00023 0.00000 0.01059 0.01095 2.69415 R24 2.06723 -0.00006 0.00000 -0.00067 -0.00067 2.06656 R25 2.08758 0.00001 0.00000 0.00036 0.00036 2.08794 A1 2.09107 -0.00001 0.00000 -0.00162 -0.00122 2.08985 A2 2.06803 -0.00003 0.00000 0.00532 0.00452 2.07255 A3 2.09804 0.00002 0.00000 -0.00631 -0.00593 2.09211 A4 2.09053 0.00006 0.00000 0.00235 0.00281 2.09334 A5 2.06974 -0.00014 0.00000 -0.00668 -0.00750 2.06224 A6 2.09531 0.00007 0.00000 0.00490 0.00526 2.10057 A7 2.07701 -0.00003 0.00000 -0.00557 -0.00557 2.07144 A8 2.09959 0.00011 0.00000 0.01739 0.01630 2.11589 A9 1.70196 -0.00002 0.00000 -0.00737 -0.00678 1.69517 A10 2.02551 -0.00006 0.00000 -0.00172 -0.00095 2.02456 A11 1.73542 0.00003 0.00000 0.00843 0.00871 1.74413 A12 1.65215 -0.00005 0.00000 -0.02429 -0.02500 1.62715 A13 2.07534 0.00002 0.00000 0.00771 0.00769 2.08303 A14 2.11022 0.00006 0.00000 -0.01888 -0.01999 2.09023 A15 1.69619 -0.00007 0.00000 0.00637 0.00690 1.70309 A16 2.02261 -0.00006 0.00000 0.00165 0.00254 2.02515 A17 1.74075 0.00008 0.00000 -0.01121 -0.01096 1.72980 A18 1.63840 -0.00005 0.00000 0.02725 0.02660 1.66500 A19 1.96972 -0.00006 0.00000 -0.00326 -0.00679 1.96294 A20 1.88137 0.00004 0.00000 0.01440 0.01546 1.89684 A21 1.92595 0.00000 0.00000 -0.00915 -0.00807 1.91788 A22 1.90481 0.00008 0.00000 0.00362 0.00487 1.90968 A23 1.93698 -0.00003 0.00000 -0.00185 -0.00109 1.93588 A24 1.83942 -0.00001 0.00000 -0.00301 -0.00351 1.83591 A25 1.96804 0.00004 0.00000 0.00823 0.00433 1.97237 A26 1.88859 -0.00002 0.00000 -0.01280 -0.01168 1.87691 A27 1.92110 -0.00002 0.00000 0.00493 0.00622 1.92732 A28 1.90606 0.00004 0.00000 -0.00284 -0.00153 1.90453 A29 1.93763 -0.00005 0.00000 -0.00207 -0.00109 1.93654 A30 1.83708 0.00000 0.00000 0.00379 0.00321 1.84028 A31 1.86867 0.00011 0.00000 -0.00303 -0.00410 1.86457 A32 1.54965 -0.00003 0.00000 -0.01625 -0.01591 1.53374 A33 1.77917 -0.00004 0.00000 0.02327 0.02407 1.80323 A34 2.21705 0.00001 0.00000 0.00313 0.00290 2.21995 A35 1.90310 0.00001 0.00000 -0.00396 -0.00390 1.89920 A36 2.03554 -0.00005 0.00000 0.00057 0.00076 2.03631 A37 1.86719 0.00015 0.00000 0.01199 0.01108 1.87827 A38 1.54272 -0.00012 0.00000 0.00940 0.00990 1.55262 A39 1.79208 -0.00008 0.00000 -0.01459 -0.01416 1.77792 A40 2.21877 -0.00009 0.00000 -0.00713 -0.00750 2.21126 A41 1.89895 0.00017 0.00000 0.00819 0.00842 1.90737 A42 2.03665 -0.00007 0.00000 -0.00655 -0.00643 2.03022 A43 1.84716 0.00033 0.00000 0.00643 0.00593 1.85309 A44 1.85068 -0.00031 0.00000 -0.01250 -0.01295 1.83773 A45 1.87232 -0.00019 0.00000 -0.00155 -0.00145 1.87087 A46 1.91215 0.00018 0.00000 0.00782 0.00773 1.91987 A47 1.91880 -0.00019 0.00000 -0.00731 -0.00727 1.91153 A48 1.91361 -0.00004 0.00000 -0.00606 -0.00613 1.90747 A49 1.91802 0.00023 0.00000 0.00610 0.00612 1.92414 A50 1.92813 0.00001 0.00000 0.00095 0.00096 1.92908 D1 -0.00526 -0.00001 0.00000 0.02110 0.02105 0.01578 D2 2.88627 -0.00004 0.00000 0.02428 0.02434 2.91062 D3 -2.90422 0.00005 0.00000 0.03392 0.03368 -2.87054 D4 -0.01268 0.00002 0.00000 0.03710 0.03697 0.02429 D5 2.99377 -0.00008 0.00000 -0.01848 -0.01810 2.97567 D6 -0.58593 -0.00005 0.00000 0.00683 0.00754 -0.57839 D7 1.15774 -0.00009 0.00000 -0.02231 -0.02266 1.13508 D8 0.09581 -0.00001 0.00000 -0.00629 -0.00613 0.08968 D9 2.79929 0.00002 0.00000 0.01902 0.01951 2.81881 D10 -1.74023 -0.00003 0.00000 -0.01013 -0.01068 -1.75091 D11 -2.98517 0.00004 0.00000 -0.00792 -0.00825 -2.99342 D12 0.57939 0.00000 0.00000 0.01706 0.01628 0.59567 D13 -1.14684 0.00010 0.00000 -0.01508 -0.01476 -1.16160 D14 -0.09434 0.00000 0.00000 -0.00512 -0.00531 -0.09965 D15 -2.81296 -0.00004 0.00000 0.01987 0.01922 -2.79374 D16 1.74399 0.00006 0.00000 -0.01227 -0.01182 1.73218 D17 0.58881 0.00005 0.00000 -0.11241 -0.11219 0.47661 D18 -1.51595 -0.00003 0.00000 -0.12470 -0.12459 -1.64053 D19 2.76703 -0.00004 0.00000 -0.12433 -0.12470 2.64234 D20 -2.97852 0.00009 0.00000 -0.08893 -0.08847 -3.06699 D21 1.19991 0.00000 0.00000 -0.10122 -0.10086 1.09905 D22 -0.80029 0.00000 0.00000 -0.10085 -0.10097 -0.90126 D23 -1.18295 0.00009 0.00000 -0.09238 -0.09173 -1.27468 D24 2.99548 0.00000 0.00000 -0.10467 -0.10412 2.89136 D25 0.99527 0.00000 0.00000 -0.10430 -0.10423 0.89105 D26 -0.97492 -0.00005 0.00000 -0.04986 -0.04989 -1.02481 D27 3.06415 -0.00007 0.00000 -0.04645 -0.04632 3.01783 D28 1.02240 -0.00001 0.00000 -0.04530 -0.04530 0.97711 D29 -3.08986 -0.00002 0.00000 -0.04417 -0.04440 -3.13425 D30 0.94921 -0.00003 0.00000 -0.04075 -0.04082 0.90839 D31 -1.09254 0.00002 0.00000 -0.03960 -0.03980 -1.13233 D32 1.14426 0.00005 0.00000 -0.03832 -0.03918 1.10509 D33 -1.09985 0.00003 0.00000 -0.03490 -0.03560 -1.13546 D34 3.14158 0.00009 0.00000 -0.03375 -0.03458 3.10700 D35 -0.51547 -0.00004 0.00000 -0.12195 -0.12195 -0.63742 D36 1.59472 0.00003 0.00000 -0.12907 -0.12912 1.46560 D37 -2.68960 0.00001 0.00000 -0.12903 -0.12852 -2.81812 D38 3.03699 -0.00009 0.00000 -0.09928 -0.09963 2.93736 D39 -1.13601 -0.00003 0.00000 -0.10640 -0.10680 -1.24281 D40 0.86286 -0.00004 0.00000 -0.10636 -0.10620 0.75666 D41 1.24306 -0.00015 0.00000 -0.10093 -0.10153 1.14153 D42 -2.92994 -0.00008 0.00000 -0.10805 -0.10870 -3.03864 D43 -0.93108 -0.00010 0.00000 -0.10801 -0.10810 -1.03918 D44 1.01780 0.00009 0.00000 -0.04979 -0.04966 0.96813 D45 -3.02232 -0.00003 0.00000 -0.05146 -0.05152 -3.07384 D46 -0.97997 -0.00013 0.00000 -0.05717 -0.05702 -1.03699 D47 3.13076 0.00011 0.00000 -0.04278 -0.04252 3.08824 D48 -0.90936 -0.00001 0.00000 -0.04445 -0.04437 -0.95374 D49 1.13299 -0.00011 0.00000 -0.05016 -0.04987 1.08312 D50 -1.10857 0.00005 0.00000 -0.03673 -0.03576 -1.14433 D51 1.13450 -0.00007 0.00000 -0.03839 -0.03762 1.09688 D52 -3.10634 -0.00017 0.00000 -0.04410 -0.04312 3.13373 D53 -0.04940 0.00002 0.00000 0.15691 0.15681 0.10741 D54 -2.14959 -0.00001 0.00000 0.16970 0.16981 -1.97977 D55 2.11566 -0.00002 0.00000 0.16797 0.16745 2.28311 D56 2.04191 0.00008 0.00000 0.17545 0.17530 2.21721 D57 -0.05828 0.00005 0.00000 0.18825 0.18830 0.13002 D58 -2.07622 0.00005 0.00000 0.18651 0.18593 -1.89029 D59 -2.22161 0.00009 0.00000 0.17289 0.17330 -2.04831 D60 1.96139 0.00006 0.00000 0.18569 0.18630 2.14769 D61 -0.05655 0.00006 0.00000 0.18395 0.18393 0.12738 D62 -0.02467 -0.00003 0.00000 0.05928 0.05946 0.03480 D63 -1.79108 0.00005 0.00000 0.04004 0.04056 -1.75052 D64 1.89986 0.00003 0.00000 0.05192 0.05232 1.95218 D65 1.75144 0.00002 0.00000 0.03649 0.03614 1.78758 D66 -0.01498 0.00011 0.00000 0.01724 0.01724 0.00226 D67 -2.60722 0.00009 0.00000 0.02913 0.02900 -2.57822 D68 -1.93693 -0.00004 0.00000 0.03575 0.03552 -1.90141 D69 2.57984 0.00004 0.00000 0.01651 0.01662 2.59646 D70 -0.01240 0.00002 0.00000 0.02839 0.02838 0.01598 D71 -2.14526 -0.00017 0.00000 -0.03631 -0.03565 -2.18091 D72 -0.17351 -0.00006 0.00000 -0.03038 -0.03051 -0.20402 D73 2.48520 -0.00011 0.00000 -0.02992 -0.03010 2.45510 D74 2.16812 0.00014 0.00000 -0.00735 -0.00813 2.15999 D75 0.19360 -0.00006 0.00000 -0.01724 -0.01720 0.17640 D76 -2.46328 -0.00006 0.00000 -0.00590 -0.00578 -2.46906 D77 0.29148 0.00000 0.00000 0.02030 0.02042 0.31190 D78 2.36756 -0.00005 0.00000 0.01646 0.01650 2.38406 D79 -1.79360 -0.00005 0.00000 0.01799 0.01799 -1.77562 D80 -0.29954 0.00011 0.00000 -0.00014 -0.00029 -0.29983 D81 -2.37468 0.00002 0.00000 -0.00525 -0.00531 -2.37999 D82 1.78604 -0.00011 0.00000 -0.00643 -0.00646 1.77958 Item Value Threshold Converged? Maximum Force 0.001277 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.310131 0.001800 NO RMS Displacement 0.061211 0.001200 NO Predicted change in Energy=-6.408175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857621 0.684316 1.534020 2 6 0 0.833672 -0.724304 1.507730 3 1 0 0.378684 -1.274126 2.326558 4 1 0 0.433201 1.214782 2.381767 5 6 0 1.136988 1.368363 0.361200 6 1 0 1.002626 2.448216 0.341587 7 6 0 1.121647 -1.362711 0.307645 8 1 0 0.974285 -2.437656 0.226692 9 6 0 2.084368 0.798454 -0.673496 10 6 0 2.134216 -0.757368 -0.641691 11 1 0 3.089167 1.199540 -0.488863 12 1 0 1.808741 1.161514 -1.672443 13 1 0 3.130745 -1.078591 -0.311348 14 1 0 2.011870 -1.174486 -1.648852 15 6 0 -0.733005 0.715277 -0.801942 16 6 0 -0.709572 -0.658718 -0.854533 17 1 0 -0.439420 1.404298 -1.581706 18 1 0 -0.390036 -1.267954 -1.688518 19 8 0 -1.779014 1.114795 0.022799 20 8 0 -1.756043 -1.168626 -0.078913 21 6 0 -2.561394 -0.040412 0.254424 22 1 0 -2.842494 -0.096360 1.309775 23 1 0 -3.461753 -0.010953 -0.385320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409069 0.000000 3 H 2.166331 1.086185 0.000000 4 H 1.086371 2.164341 2.490117 0.000000 5 C 1.386172 2.405366 3.379408 2.145133 0.000000 6 H 2.134073 3.384275 4.264416 2.451110 1.088357 7 C 2.400838 1.389495 2.153102 3.379262 2.731642 8 H 3.386654 2.143923 2.473455 4.275211 3.811869 9 C 2.528055 2.939519 4.025576 3.497758 1.514239 10 C 2.905489 2.512473 3.487038 3.990505 2.553230 11 H 3.055702 3.574188 4.625185 3.910870 2.135910 12 H 3.378424 3.823685 4.895856 4.281537 2.151683 13 H 3.417648 2.951458 3.817148 4.448502 3.227223 14 H 3.862397 3.399239 4.298966 4.944360 3.357352 15 C 2.826264 3.140295 3.870541 3.427177 2.297018 16 C 3.156742 2.822444 3.417948 3.910188 2.999474 17 H 3.450860 3.961858 4.808094 4.062819 2.502246 18 H 3.968974 3.465403 4.088007 4.838277 3.671963 19 O 3.069356 3.523270 3.958523 3.235525 2.946503 20 O 3.586947 3.069443 3.217838 4.065510 3.872937 21 C 3.721862 3.683063 3.802611 3.881842 3.959050 22 H 3.788218 3.734662 3.577286 3.687606 4.345283 23 H 4.777473 4.747966 4.868146 4.932531 4.858829 6 7 8 9 10 6 H 0.000000 7 C 3.812936 0.000000 8 H 4.887306 1.088015 0.000000 9 C 2.218620 2.561269 3.537658 0.000000 10 C 3.538800 1.514257 2.218760 1.556945 0.000000 11 H 2.569532 3.327265 4.267780 1.097535 2.182837 12 H 2.522249 3.280938 4.154161 1.098034 2.202383 13 H 4.170562 2.121403 2.605162 2.179301 1.097899 14 H 4.254927 2.157732 2.487940 2.202060 1.096964 15 C 2.706132 2.998158 3.730136 2.821526 3.227278 16 C 3.743710 2.280269 2.677506 3.156299 2.853448 17 H 2.620747 3.696338 4.475430 2.749799 3.489990 18 H 4.457663 2.505759 2.626328 3.379791 2.779999 19 O 3.101155 3.825312 4.499126 3.938352 4.388612 20 O 4.568219 2.910017 3.026305 4.355650 3.952211 21 C 4.347770 3.913579 4.271835 4.811219 4.833819 22 H 4.711391 4.280459 4.606793 5.385910 5.386353 23 H 5.148454 4.828561 5.093317 5.612275 5.651347 11 12 13 14 15 11 H 0.000000 12 H 1.744075 0.000000 13 H 2.285415 2.935702 0.000000 14 H 2.853445 2.344934 1.746424 0.000000 15 C 3.865428 2.723485 4.288032 3.438431 0.000000 16 C 4.244674 3.213117 3.901202 2.881529 1.375201 17 H 3.699616 2.263052 4.530411 3.558576 1.081191 18 H 4.430864 3.276766 3.785282 2.404051 2.199285 19 O 4.895730 3.968377 5.387795 4.733501 1.390664 20 O 5.408543 4.547150 4.893142 4.081901 2.262403 21 C 5.832564 4.924990 5.813636 5.081666 2.242762 22 H 6.332383 5.666556 6.266770 5.786250 3.093226 23 H 6.662625 5.550627 6.678799 5.736800 2.854303 16 17 18 19 20 16 C 0.000000 17 H 2.204041 0.000000 18 H 1.081112 2.674842 0.000000 19 O 2.249170 2.110157 3.245822 0.000000 20 O 1.398819 3.257579 2.113450 2.285800 0.000000 21 C 2.245292 3.156158 3.161753 1.414309 1.425682 22 H 3.090281 4.048135 4.046844 2.062569 2.063634 23 H 2.866053 3.545246 3.565645 2.065303 2.084115 21 22 23 21 C 0.000000 22 H 1.093578 0.000000 23 H 1.104892 1.806688 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 0.834845 0.713429 1.465001 2 6 0 0.794715 -0.695044 1.473262 3 1 0 0.332699 -1.219334 2.304802 4 1 0 0.415798 1.269389 2.298974 5 6 0 1.123113 1.365219 0.276075 6 1 0 1.001200 2.445737 0.229808 7 6 0 1.076399 -1.365990 0.289547 8 1 0 0.916752 -2.440836 0.234827 9 6 0 2.064798 0.759237 -0.743206 10 6 0 2.096715 -0.795804 -0.673168 11 1 0 3.073980 1.153175 -0.567290 12 1 0 1.794260 1.100799 -1.751086 13 1 0 3.089187 -1.120237 -0.333867 14 1 0 1.970479 -1.236095 -1.669931 15 6 0 -0.753230 0.705280 -0.872887 16 6 0 -0.745558 -0.669771 -0.891713 17 1 0 -0.451039 1.371530 -1.668981 18 1 0 -0.432307 -1.302930 -1.710117 19 8 0 -1.795310 1.136910 -0.059431 20 8 0 -1.798521 -1.148433 -0.105044 21 6 0 -2.591136 -0.003204 0.199555 22 1 0 -2.873805 -0.029990 1.255630 23 1 0 -3.490523 0.020872 -0.441778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9584054 1.0001194 0.9287933 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6386732300 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007715 0.000003 0.002762 Ang= 0.94 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=329173426. 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) = -500.508090614 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 0.000093279 0.000782296 -0.001147998 2 6 0.001119748 -0.002190502 -0.004153767 3 1 0.000195361 -0.000052833 0.000019136 4 1 0.000041198 0.000074820 0.000004816 5 6 -0.000664294 -0.000582591 0.001439558 6 1 0.000152644 0.000030191 -0.000184735 7 6 -0.001705096 0.002816488 0.003383060 8 1 -0.000041180 0.000006792 0.000605833 9 6 -0.000710062 -0.000522036 0.000006073 10 6 0.000720679 -0.000117059 -0.000086469 11 1 0.000032886 -0.000256073 0.000407180 12 1 0.000358570 0.000194288 -0.000070737 13 1 0.000161053 0.000027166 -0.000169899 14 1 -0.000217044 0.000137719 -0.000062644 15 6 -0.000084534 0.007844178 0.000550495 16 6 0.000069497 -0.011424755 -0.000339279 17 1 -0.000126227 -0.000154003 0.000094858 18 1 -0.000199583 -0.000088374 -0.000116645 19 8 0.001046336 0.004213074 0.001353668 20 8 0.000376651 0.003948525 -0.001495772 21 6 -0.000466613 -0.003894770 -0.000329060 22 1 -0.000047616 0.000544065 0.000184109 23 1 -0.000105653 -0.001336607 0.000108217 ------------------------------------------------------------------- Cartesian Forces: Max 0.011424755 RMS 0.002090646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007195198 RMS 0.000898530 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03780 -0.00178 0.00069 0.00313 0.00669 Eigenvalues --- 0.01415 0.01543 0.01674 0.01788 0.02497 Eigenvalues --- 0.02633 0.02866 0.03151 0.03577 0.03771 Eigenvalues --- 0.03912 0.04001 0.04279 0.04541 0.04745 Eigenvalues --- 0.05006 0.06270 0.06953 0.07217 0.07465 Eigenvalues --- 0.07725 0.07790 0.08402 0.08639 0.09752 Eigenvalues --- 0.09901 0.10075 0.10305 0.11139 0.11345 Eigenvalues --- 0.11398 0.12833 0.15285 0.18684 0.19073 Eigenvalues --- 0.23458 0.24643 0.24868 0.25579 0.27279 Eigenvalues --- 0.28114 0.29792 0.30257 0.30662 0.31492 Eigenvalues --- 0.31796 0.32659 0.33301 0.33634 0.34781 Eigenvalues --- 0.35510 0.35522 0.35992 0.36391 0.36431 Eigenvalues --- 0.37001 0.37812 0.49819 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 0.58564 0.54928 0.16503 -0.15918 -0.15096 R17 D73 D9 D12 D15 1 -0.14254 0.13946 0.12249 -0.11922 -0.11902 RFO step: Lambda0=4.281874986D-05 Lambda=-1.82671048D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06481581 RMS(Int)= 0.01050183 Iteration 2 RMS(Cart)= 0.01480121 RMS(Int)= 0.00183824 Iteration 3 RMS(Cart)= 0.00028888 RMS(Int)= 0.00181980 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00181980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66275 0.00064 0.00000 0.00337 0.00289 2.66564 R2 2.05294 0.00003 0.00000 -0.00032 -0.00032 2.05263 R3 2.61949 -0.00161 0.00000 -0.00671 -0.00694 2.61254 R4 2.05259 -0.00004 0.00000 -0.00047 -0.00047 2.05212 R5 2.62577 -0.00407 0.00000 -0.03833 -0.03856 2.58721 R6 2.05670 0.00001 0.00000 -0.00095 -0.00095 2.05575 R7 2.86150 0.00012 0.00000 -0.00226 -0.00177 2.85973 R8 4.34074 -0.00049 0.00000 0.11338 0.11302 4.45376 R9 2.05605 -0.00005 0.00000 0.00064 0.00064 2.05669 R10 2.86153 0.00044 0.00000 0.00077 0.00124 2.86278 R11 4.30908 -0.00061 0.00000 -0.06339 -0.06347 4.24561 R12 2.94220 0.00014 0.00000 0.00024 0.00148 2.94368 R13 2.07404 0.00001 0.00000 0.00046 0.00046 2.07450 R14 2.07498 0.00004 0.00000 0.00011 0.00011 2.07509 R15 2.07473 0.00009 0.00000 -0.00012 -0.00012 2.07461 R16 2.07296 0.00003 0.00000 -0.00003 -0.00003 2.07293 R17 2.59875 0.00720 0.00000 0.03090 0.03048 2.62923 R18 2.04315 -0.00020 0.00000 -0.00265 -0.00265 2.04050 R19 2.62797 0.00112 0.00000 0.01251 0.01227 2.64025 R20 2.04301 0.00008 0.00000 0.00185 0.00185 2.04485 R21 2.64339 -0.00273 0.00000 -0.00557 -0.00511 2.63828 R22 2.67266 0.00385 0.00000 0.01789 0.01732 2.68998 R23 2.69415 -0.00123 0.00000 -0.02171 -0.02169 2.67246 R24 2.06656 0.00016 0.00000 -0.00533 -0.00533 2.06123 R25 2.08794 -0.00001 0.00000 0.00319 0.00319 2.09114 A1 2.08985 0.00012 0.00000 0.00276 0.00245 2.09229 A2 2.07255 0.00004 0.00000 -0.00010 0.00027 2.07282 A3 2.09211 -0.00009 0.00000 0.00036 0.00017 2.09227 A4 2.09334 -0.00041 0.00000 -0.00557 -0.00583 2.08751 A5 2.06224 0.00102 0.00000 0.00453 0.00493 2.06716 A6 2.10057 -0.00054 0.00000 0.00113 0.00094 2.10151 A7 2.07144 0.00041 0.00000 0.01392 0.01321 2.08465 A8 2.11589 -0.00072 0.00000 0.00468 0.00409 2.11999 A9 1.69517 0.00012 0.00000 -0.01171 -0.01130 1.68387 A10 2.02456 0.00024 0.00000 0.00021 0.00029 2.02485 A11 1.74413 -0.00040 0.00000 -0.01211 -0.01173 1.73240 A12 1.62715 0.00041 0.00000 -0.02374 -0.02455 1.60260 A13 2.08303 -0.00021 0.00000 -0.00899 -0.00934 2.07369 A14 2.09023 -0.00029 0.00000 0.00288 0.00243 2.09265 A15 1.70309 0.00043 0.00000 0.01153 0.01183 1.71492 A16 2.02515 0.00037 0.00000 -0.00226 -0.00164 2.02351 A17 1.72980 -0.00047 0.00000 -0.01308 -0.01283 1.71697 A18 1.66500 0.00034 0.00000 0.02096 0.02021 1.68521 A19 1.96294 0.00024 0.00000 -0.00070 -0.00080 1.96214 A20 1.89684 -0.00009 0.00000 0.00408 0.00411 1.90095 A21 1.91788 -0.00004 0.00000 -0.00284 -0.00281 1.91506 A22 1.90968 -0.00048 0.00000 -0.00470 -0.00474 1.90494 A23 1.93588 0.00027 0.00000 0.00510 0.00520 1.94108 A24 1.83591 0.00006 0.00000 -0.00098 -0.00098 1.83493 A25 1.97237 -0.00024 0.00000 -0.00312 -0.00321 1.96916 A26 1.87691 0.00013 0.00000 -0.00749 -0.00748 1.86942 A27 1.92732 0.00013 0.00000 0.00674 0.00678 1.93410 A28 1.90453 -0.00027 0.00000 -0.00015 -0.00026 1.90427 A29 1.93654 0.00027 0.00000 0.00306 0.00317 1.93972 A30 1.84028 -0.00001 0.00000 0.00076 0.00077 1.84105 A31 1.86457 -0.00076 0.00000 -0.02280 -0.02287 1.84170 A32 1.53374 0.00036 0.00000 -0.01670 -0.01635 1.51739 A33 1.80323 0.00042 0.00000 -0.02850 -0.02716 1.77607 A34 2.21995 0.00003 0.00000 0.01760 0.01722 2.23717 A35 1.89920 -0.00010 0.00000 0.00201 -0.00172 1.89747 A36 2.03631 0.00010 0.00000 0.01693 0.01801 2.05431 A37 1.87827 -0.00082 0.00000 0.01078 0.01050 1.88877 A38 1.55262 0.00044 0.00000 0.00246 0.00245 1.55507 A39 1.77792 0.00073 0.00000 0.00657 0.00970 1.78762 A40 2.21126 0.00057 0.00000 -0.00042 -0.00007 2.21120 A41 1.90737 -0.00109 0.00000 -0.02596 -0.02878 1.87859 A42 2.03022 0.00043 0.00000 0.01740 0.01846 2.04867 A43 1.85309 -0.00173 0.00000 -0.04556 -0.05634 1.79675 A44 1.83773 0.00186 0.00000 -0.00840 -0.02057 1.81716 A45 1.87087 0.00099 0.00000 -0.01469 -0.02484 1.84604 A46 1.91987 -0.00099 0.00000 -0.01239 -0.01040 1.90948 A47 1.91153 0.00122 0.00000 0.01371 0.01663 1.92816 A48 1.90747 0.00017 0.00000 0.01350 0.01683 1.92430 A49 1.92414 -0.00128 0.00000 -0.01227 -0.01069 1.91346 A50 1.92908 -0.00009 0.00000 0.01125 0.01113 1.94021 D1 0.01578 -0.00001 0.00000 -0.00892 -0.00897 0.00682 D2 2.91062 0.00026 0.00000 -0.00831 -0.00866 2.90196 D3 -2.87054 -0.00027 0.00000 -0.02217 -0.02191 -2.89246 D4 0.02429 -0.00001 0.00000 -0.02155 -0.02160 0.00269 D5 2.97567 0.00030 0.00000 -0.02186 -0.02243 2.95324 D6 -0.57839 0.00017 0.00000 0.03011 0.03009 -0.54830 D7 1.13508 0.00059 0.00000 -0.00450 -0.00537 1.12971 D8 0.08968 0.00001 0.00000 -0.03548 -0.03571 0.05397 D9 2.81881 -0.00012 0.00000 0.01649 0.01680 2.83561 D10 -1.75091 0.00029 0.00000 -0.01812 -0.01865 -1.76956 D11 -2.99342 -0.00020 0.00000 -0.00874 -0.00836 -3.00178 D12 0.59567 0.00005 0.00000 0.01270 0.01280 0.60848 D13 -1.16160 -0.00054 0.00000 -0.01968 -0.01898 -1.18058 D14 -0.09965 0.00009 0.00000 -0.00910 -0.00903 -0.10868 D15 -2.79374 0.00034 0.00000 0.01234 0.01213 -2.78161 D16 1.73218 -0.00026 0.00000 -0.02004 -0.01965 1.71253 D17 0.47661 -0.00033 0.00000 -0.02792 -0.02807 0.44854 D18 -1.64053 0.00017 0.00000 -0.02435 -0.02442 -1.66495 D19 2.64234 0.00016 0.00000 -0.02391 -0.02400 2.61834 D20 -3.06699 -0.00042 0.00000 0.02577 0.02561 -3.04138 D21 1.09905 0.00009 0.00000 0.02934 0.02926 1.12832 D22 -0.90126 0.00008 0.00000 0.02977 0.02968 -0.87158 D23 -1.27468 -0.00062 0.00000 0.00000 0.00001 -1.27467 D24 2.89136 -0.00011 0.00000 0.00358 0.00367 2.89502 D25 0.89105 -0.00012 0.00000 0.00401 0.00408 0.89513 D26 -1.02481 0.00036 0.00000 0.04018 0.04039 -0.98442 D27 3.01783 0.00035 0.00000 0.03182 0.03166 3.04949 D28 0.97711 0.00012 0.00000 0.02072 0.01862 0.99572 D29 -3.13425 -0.00001 0.00000 0.03192 0.03248 -3.10177 D30 0.90839 -0.00002 0.00000 0.02356 0.02376 0.93215 D31 -1.13233 -0.00025 0.00000 0.01247 0.01071 -1.12162 D32 1.10509 -0.00029 0.00000 0.03891 0.03898 1.14407 D33 -1.13546 -0.00030 0.00000 0.03055 0.03025 -1.10520 D34 3.10700 -0.00052 0.00000 0.01946 0.01721 3.12422 D35 -0.63742 0.00014 0.00000 -0.00984 -0.00973 -0.64714 D36 1.46560 -0.00026 0.00000 -0.01704 -0.01703 1.44857 D37 -2.81812 -0.00013 0.00000 -0.01679 -0.01679 -2.83491 D38 2.93736 0.00052 0.00000 0.01265 0.01281 2.95017 D39 -1.24281 0.00011 0.00000 0.00545 0.00551 -1.23730 D40 0.75666 0.00024 0.00000 0.00570 0.00575 0.76240 D41 1.14153 0.00079 0.00000 0.01697 0.01713 1.15866 D42 -3.03864 0.00039 0.00000 0.00977 0.00983 -3.02881 D43 -1.03918 0.00052 0.00000 0.01002 0.01007 -1.02911 D44 0.96813 -0.00051 0.00000 0.04000 0.03993 1.00806 D45 -3.07384 0.00009 0.00000 0.04298 0.04330 -3.03054 D46 -1.03699 0.00069 0.00000 0.06193 0.06372 -0.97327 D47 3.08824 -0.00073 0.00000 0.03040 0.03002 3.11826 D48 -0.95374 -0.00013 0.00000 0.03337 0.03340 -0.92034 D49 1.08312 0.00047 0.00000 0.05233 0.05382 1.13693 D50 -1.14433 -0.00036 0.00000 0.03040 0.03039 -1.11393 D51 1.09688 0.00024 0.00000 0.03338 0.03377 1.13065 D52 3.13373 0.00084 0.00000 0.05233 0.05419 -3.09526 D53 0.10741 -0.00003 0.00000 0.01403 0.01400 0.12141 D54 -1.97977 0.00015 0.00000 0.02557 0.02562 -1.95416 D55 2.28311 0.00016 0.00000 0.02300 0.02303 2.30614 D56 2.21721 -0.00031 0.00000 0.01547 0.01540 2.23261 D57 0.13002 -0.00013 0.00000 0.02702 0.02702 0.15704 D58 -1.89029 -0.00012 0.00000 0.02444 0.02444 -1.86585 D59 -2.04831 -0.00037 0.00000 0.01443 0.01437 -2.03394 D60 2.14769 -0.00019 0.00000 0.02597 0.02599 2.17367 D61 0.12738 -0.00017 0.00000 0.02339 0.02340 0.15078 D62 0.03480 0.00025 0.00000 -0.03857 -0.03837 -0.00358 D63 -1.75052 0.00006 0.00000 -0.05063 -0.05041 -1.80093 D64 1.95218 0.00018 0.00000 -0.03777 -0.03562 1.91656 D65 1.78758 0.00011 0.00000 -0.07182 -0.07190 1.71568 D66 0.00226 -0.00008 0.00000 -0.08388 -0.08393 -0.08168 D67 -2.57822 0.00004 0.00000 -0.07102 -0.06915 -2.64737 D68 -1.90141 0.00018 0.00000 0.00424 0.00398 -1.89743 D69 2.59646 0.00000 0.00000 -0.00782 -0.00806 2.58840 D70 0.01598 0.00012 0.00000 0.00504 0.00673 0.02271 D71 -2.18091 0.00087 0.00000 -0.11735 -0.11438 -2.29529 D72 -0.20402 0.00016 0.00000 -0.15580 -0.15312 -0.35714 D73 2.45510 0.00021 0.00000 -0.08790 -0.08577 2.36934 D74 2.15999 -0.00077 0.00000 0.15618 0.15426 2.31425 D75 0.17640 0.00022 0.00000 0.15086 0.14904 0.32543 D76 -2.46906 0.00021 0.00000 0.16676 0.16703 -2.30203 D77 0.31190 0.00009 0.00000 0.24917 0.24699 0.55889 D78 2.38406 0.00033 0.00000 0.24992 0.24727 2.63133 D79 -1.77562 0.00037 0.00000 0.26481 0.26519 -1.51043 D80 -0.29983 -0.00057 0.00000 -0.24998 -0.25112 -0.55096 D81 -2.37999 -0.00005 0.00000 -0.23418 -0.23354 -2.61354 D82 1.77958 0.00077 0.00000 -0.24908 -0.25147 1.52811 Item Value Threshold Converged? Maximum Force 0.007195 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.474429 0.001800 NO RMS Displacement 0.076304 0.001200 NO Predicted change in Energy=-9.858528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915849 0.674052 1.554598 2 6 0 0.891648 -0.735468 1.505087 3 1 0 0.465783 -1.294138 2.333207 4 1 0 0.515273 1.192024 2.421249 5 6 0 1.177473 1.376134 0.392729 6 1 0 1.026671 2.453315 0.373417 7 6 0 1.132179 -1.349970 0.305527 8 1 0 0.986126 -2.425736 0.228652 9 6 0 2.078033 0.812563 -0.684984 10 6 0 2.122391 -0.744443 -0.668016 11 1 0 3.093678 1.203271 -0.540333 12 1 0 1.762606 1.190440 -1.666574 13 1 0 3.122904 -1.072070 -0.356758 14 1 0 1.979835 -1.155230 -1.675103 15 6 0 -0.759616 0.701157 -0.767757 16 6 0 -0.724640 -0.689723 -0.773301 17 1 0 -0.456516 1.379581 -1.551220 18 1 0 -0.448023 -1.326232 -1.603515 19 8 0 -1.771717 1.120742 0.099221 20 8 0 -1.739806 -1.141716 0.071852 21 6 0 -2.604293 -0.029631 0.197947 22 1 0 -3.093552 -0.040302 1.172761 23 1 0 -3.347186 -0.041328 -0.622113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410597 0.000000 3 H 2.163923 1.085936 0.000000 4 H 1.086204 2.167080 2.488213 0.000000 5 C 1.382499 2.403725 3.376730 2.141797 0.000000 6 H 2.138515 3.386332 4.266002 2.458861 1.087857 7 C 2.388230 1.369091 2.135108 3.364310 2.727874 8 H 3.372204 2.120194 2.445490 4.256451 3.810217 9 C 2.526971 2.932630 4.018335 3.497841 1.513304 10 C 2.899635 2.497436 3.471866 3.984506 2.552430 11 H 3.067857 3.576504 4.626026 3.926736 2.138300 12 H 3.370401 3.811447 4.883967 4.273890 2.148859 13 H 3.401958 2.925452 3.787548 4.432063 3.215609 14 H 3.861257 3.387323 4.286980 4.943141 3.365639 15 C 2.863781 3.155373 3.885714 3.469301 2.356827 16 C 3.157562 2.793839 3.381245 3.909413 3.040629 17 H 3.468033 3.953731 4.805016 4.093905 2.539462 18 H 3.979316 3.436150 4.041516 4.844407 3.732293 19 O 3.088796 3.537724 3.978535 3.259942 2.974743 20 O 3.542323 3.023864 3.162528 4.006419 3.866917 21 C 3.837586 3.798477 3.947617 4.020846 4.039291 22 H 4.090402 4.059004 3.948113 4.012601 4.566880 23 H 4.839762 4.793175 4.984193 5.069694 4.848880 6 7 8 9 10 6 H 0.000000 7 C 3.805354 0.000000 8 H 4.881367 1.088354 0.000000 9 C 2.217576 2.559746 3.537453 0.000000 10 C 3.537067 1.514916 2.218527 1.557729 0.000000 11 H 2.582648 3.328963 4.266475 1.097776 2.180203 12 H 2.509585 3.277241 4.155904 1.098092 2.206884 13 H 4.166016 2.116326 2.596332 2.179754 1.097838 14 H 4.257530 2.163178 2.495181 2.205037 1.096948 15 C 2.750119 2.989640 3.717244 2.841041 3.225782 16 C 3.776340 2.246681 2.635218 3.181138 2.849503 17 H 2.656497 3.663592 4.441801 2.737848 3.455761 18 H 4.513087 2.478315 2.573427 3.434981 2.796546 19 O 3.111577 3.818323 4.494436 3.940879 4.385390 20 O 4.546272 2.888992 3.017283 4.355215 3.952442 21 C 4.402239 3.964353 4.316639 4.838702 4.858230 22 H 4.881937 4.508229 4.819275 5.560925 5.575871 23 H 5.132733 4.757917 5.018645 5.492366 5.514776 11 12 13 14 15 11 H 0.000000 12 H 1.743656 0.000000 13 H 2.282921 2.947030 0.000000 14 H 2.844447 2.355723 1.746871 0.000000 15 C 3.892520 2.721925 4.288032 3.431332 0.000000 16 C 4.268167 3.243354 3.888868 2.888620 1.391331 17 H 3.695518 2.230153 4.499953 3.518013 1.079789 18 H 4.480221 3.350298 3.790847 2.434925 2.214924 19 O 4.907944 3.951498 5.382719 4.733119 1.397158 20 O 5.407060 4.552798 4.882060 4.109472 2.249866 21 C 5.876392 4.902533 5.847664 5.078338 2.206687 22 H 6.539340 5.758370 6.484466 5.923905 3.124520 23 H 6.560521 5.358930 6.557051 5.543168 2.695926 16 17 18 19 20 16 C 0.000000 17 H 2.226896 0.000000 18 H 1.082088 2.706331 0.000000 19 O 2.266153 2.126196 3.261772 0.000000 20 O 1.396117 3.261615 2.123583 2.262849 0.000000 21 C 2.216335 3.107798 3.094502 1.423477 1.414203 22 H 3.133792 4.048469 4.044768 2.061009 2.063430 23 H 2.705738 3.352342 3.319529 2.086343 2.067876 21 22 23 21 C 0.000000 22 H 1.090757 0.000000 23 H 1.106582 1.812706 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 0.882931 0.671418 1.478243 2 6 0 0.840803 -0.737937 1.436701 3 1 0 0.404271 -1.286294 2.266159 4 1 0 0.485380 1.199495 2.340175 5 6 0 1.158499 1.363352 0.313514 6 1 0 1.021657 2.442252 0.287382 7 6 0 1.078495 -1.362404 0.241730 8 1 0 0.918936 -2.436632 0.170386 9 6 0 2.056299 0.782037 -0.757055 10 6 0 2.080542 -0.775285 -0.730979 11 1 0 3.076265 1.160496 -0.610258 12 1 0 1.749931 1.158254 -1.742146 13 1 0 3.075425 -1.113933 -0.413531 14 1 0 1.936987 -1.190024 -1.736304 15 6 0 -0.782172 0.706615 -0.851443 16 6 0 -0.765077 -0.684609 -0.848872 17 1 0 -0.467042 1.376548 -1.637463 18 1 0 -0.493152 -1.329407 -1.674224 19 8 0 -1.792461 1.144172 0.008738 20 8 0 -1.789554 -1.118630 -0.005536 21 6 0 -2.640185 0.005179 0.110453 22 1 0 -3.133674 0.006430 1.083191 23 1 0 -3.379679 -0.001716 -0.712727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9742458 0.9920121 0.9203206 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3579254388 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008375 -0.004932 0.001047 Ang= -1.12 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=329173426. 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) = -500.506636205 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0092 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 0.000583467 0.003020337 -0.002113386 2 6 -0.002381873 0.005056220 0.012099990 3 1 -0.000388269 0.000115190 0.000013187 4 1 -0.000321867 -0.000158678 -0.000027771 5 6 -0.000814434 -0.000722100 0.000376469 6 1 0.000588017 0.000222722 0.000864083 7 6 0.002622215 -0.007748041 -0.009818720 8 1 0.000463607 -0.000199719 -0.000181566 9 6 -0.000372046 -0.001023223 -0.000302608 10 6 0.000295239 0.000753756 -0.000280141 11 1 -0.000113557 0.000154823 0.000578936 12 1 0.000706832 -0.000359141 -0.000105713 13 1 0.000045727 0.000122000 -0.000402499 14 1 -0.000684565 0.000256299 0.000015166 15 6 0.002272482 -0.003756170 0.002806775 16 6 0.000514289 0.008963821 -0.001952520 17 1 -0.000237876 0.000310562 -0.000178688 18 1 0.000094892 -0.000044402 0.000053222 19 8 -0.002962176 -0.002187466 -0.006207126 20 8 -0.002857040 -0.005671409 -0.000405362 21 6 0.002187887 0.002031016 0.003350453 22 1 0.000274342 -0.000763380 0.001067342 23 1 0.000484707 0.001626980 0.000750479 ------------------------------------------------------------------- Cartesian Forces: Max 0.012099990 RMS 0.002927668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011973961 RMS 0.001292695 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03788 0.00060 0.00307 0.00475 0.00667 Eigenvalues --- 0.01416 0.01553 0.01677 0.01788 0.02496 Eigenvalues --- 0.02631 0.02865 0.03143 0.03575 0.03768 Eigenvalues --- 0.03908 0.04000 0.04275 0.04526 0.04742 Eigenvalues --- 0.04984 0.06251 0.06949 0.07216 0.07463 Eigenvalues --- 0.07715 0.07776 0.08387 0.08638 0.09657 Eigenvalues --- 0.09840 0.10059 0.10296 0.11149 0.11374 Eigenvalues --- 0.11430 0.12703 0.15206 0.18627 0.18997 Eigenvalues --- 0.22827 0.23863 0.24684 0.25450 0.26991 Eigenvalues --- 0.27268 0.29803 0.30255 0.30660 0.31489 Eigenvalues --- 0.31842 0.32657 0.33616 0.33776 0.34780 Eigenvalues --- 0.35369 0.35519 0.35955 0.36311 0.36450 Eigenvalues --- 0.36959 0.37546 0.49786 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 -0.58451 -0.55098 -0.16403 0.16219 0.14789 R17 D73 D9 D6 D15 1 0.14148 -0.13560 -0.12352 -0.11909 0.11873 RFO step: Lambda0=6.514915796D-06 Lambda=-2.92844140D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05286141 RMS(Int)= 0.00295320 Iteration 2 RMS(Cart)= 0.00358333 RMS(Int)= 0.00084526 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00084526 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66564 0.00071 0.00000 0.00072 0.00050 2.66614 R2 2.05263 0.00002 0.00000 0.00043 0.00043 2.05305 R3 2.61254 -0.00118 0.00000 -0.00100 -0.00111 2.61144 R4 2.05212 0.00010 0.00000 0.00020 0.00020 2.05232 R5 2.58721 0.01197 0.00000 0.02936 0.02926 2.61647 R6 2.05575 0.00012 0.00000 0.00054 0.00054 2.05630 R7 2.85973 0.00076 0.00000 0.00063 0.00083 2.86056 R8 4.45376 0.00030 0.00000 -0.05212 -0.05226 4.40150 R9 2.05669 0.00015 0.00000 -0.00028 -0.00028 2.05641 R10 2.86278 0.00016 0.00000 -0.00050 -0.00027 2.86250 R11 4.24561 0.00079 0.00000 0.04215 0.04210 4.28771 R12 2.94368 -0.00034 0.00000 -0.00321 -0.00268 2.94101 R13 2.07450 0.00003 0.00000 0.00018 0.00018 2.07467 R14 2.07509 -0.00023 0.00000 -0.00058 -0.00058 2.07452 R15 2.07461 -0.00011 0.00000 -0.00007 -0.00007 2.07454 R16 2.07293 -0.00002 0.00000 0.00021 0.00021 2.07314 R17 2.62923 -0.00378 0.00000 -0.01193 -0.01213 2.61711 R18 2.04050 0.00026 0.00000 0.00123 0.00123 2.04174 R19 2.64025 -0.00136 0.00000 -0.00829 -0.00837 2.63188 R20 2.04485 0.00001 0.00000 -0.00117 -0.00117 2.04368 R21 2.63828 0.00351 0.00000 0.00303 0.00318 2.64146 R22 2.68998 -0.00201 0.00000 -0.00331 -0.00348 2.68650 R23 2.67246 0.00104 0.00000 0.00826 0.00822 2.68068 R24 2.06123 0.00084 0.00000 0.00425 0.00425 2.06548 R25 2.09114 -0.00090 0.00000 -0.00296 -0.00296 2.08818 A1 2.09229 -0.00074 0.00000 -0.00299 -0.00310 2.08920 A2 2.07282 0.00117 0.00000 0.00131 0.00147 2.07429 A3 2.09227 -0.00044 0.00000 0.00067 0.00059 2.09286 A4 2.08751 0.00107 0.00000 0.00377 0.00365 2.09117 A5 2.06716 -0.00246 0.00000 -0.00328 -0.00311 2.06405 A6 2.10151 0.00129 0.00000 -0.00154 -0.00162 2.09989 A7 2.08465 -0.00126 0.00000 -0.00667 -0.00696 2.07769 A8 2.11999 0.00095 0.00000 -0.00417 -0.00440 2.11559 A9 1.68387 0.00019 0.00000 0.00238 0.00259 1.68646 A10 2.02485 0.00025 0.00000 0.00046 0.00048 2.02533 A11 1.73240 0.00076 0.00000 0.00876 0.00890 1.74130 A12 1.60260 -0.00069 0.00000 0.01917 0.01880 1.62139 A13 2.07369 0.00080 0.00000 0.00402 0.00387 2.07755 A14 2.09265 -0.00065 0.00000 -0.00001 -0.00023 2.09242 A15 1.71492 -0.00086 0.00000 -0.00838 -0.00820 1.70672 A16 2.02351 0.00001 0.00000 0.00142 0.00173 2.02525 A17 1.71697 0.00062 0.00000 0.01034 0.01045 1.72741 A18 1.68521 -0.00010 0.00000 -0.01372 -0.01407 1.67114 A19 1.96214 0.00100 0.00000 0.00531 0.00515 1.96728 A20 1.90095 -0.00072 0.00000 -0.00823 -0.00817 1.89278 A21 1.91506 0.00022 0.00000 0.00446 0.00450 1.91957 A22 1.90494 0.00022 0.00000 0.00060 0.00065 1.90559 A23 1.94108 -0.00094 0.00000 -0.00307 -0.00303 1.93805 A24 1.83493 0.00015 0.00000 0.00037 0.00035 1.83528 A25 1.96916 0.00007 0.00000 0.00134 0.00120 1.97036 A26 1.86942 0.00021 0.00000 0.00720 0.00722 1.87665 A27 1.93410 -0.00017 0.00000 -0.00549 -0.00544 1.92866 A28 1.90427 -0.00003 0.00000 -0.00020 -0.00020 1.90407 A29 1.93972 -0.00018 0.00000 -0.00284 -0.00279 1.93692 A30 1.84105 0.00012 0.00000 0.00043 0.00042 1.84147 A31 1.84170 0.00119 0.00000 0.01210 0.01205 1.85375 A32 1.51739 0.00010 0.00000 0.01165 0.01175 1.52914 A33 1.77607 -0.00052 0.00000 0.01237 0.01314 1.78921 A34 2.23717 -0.00063 0.00000 -0.01085 -0.01085 2.22633 A35 1.89747 -0.00004 0.00000 0.00511 0.00345 1.90092 A36 2.05431 0.00028 0.00000 -0.01156 -0.01095 2.04336 A37 1.88877 0.00032 0.00000 -0.00587 -0.00587 1.88291 A38 1.55507 0.00011 0.00000 0.00290 0.00281 1.55788 A39 1.78762 -0.00112 0.00000 -0.01107 -0.00978 1.77784 A40 2.21120 -0.00058 0.00000 0.00162 0.00186 2.21305 A41 1.87859 0.00132 0.00000 0.01755 0.01613 1.89471 A42 2.04867 -0.00049 0.00000 -0.01312 -0.01250 2.03618 A43 1.79675 0.00176 0.00000 0.04346 0.03800 1.83475 A44 1.81716 -0.00200 0.00000 0.02609 0.02049 1.83765 A45 1.84604 0.00051 0.00000 0.02408 0.01940 1.86543 A46 1.90948 0.00137 0.00000 0.00445 0.00531 1.91479 A47 1.92816 -0.00252 0.00000 -0.01532 -0.01395 1.91421 A48 1.92430 -0.00022 0.00000 -0.00770 -0.00643 1.91787 A49 1.91346 0.00056 0.00000 0.00221 0.00318 1.91664 A50 1.94021 0.00030 0.00000 -0.00642 -0.00653 1.93368 D1 0.00682 0.00010 0.00000 0.00339 0.00339 0.01021 D2 2.90196 -0.00018 0.00000 -0.00156 -0.00165 2.90032 D3 -2.89246 0.00015 0.00000 0.00790 0.00802 -2.88444 D4 0.00269 -0.00012 0.00000 0.00296 0.00298 0.00567 D5 2.95324 0.00030 0.00000 0.02076 0.02059 2.97383 D6 -0.54830 0.00015 0.00000 -0.01274 -0.01269 -0.56099 D7 1.12971 -0.00038 0.00000 0.01074 0.01039 1.14011 D8 0.05397 0.00040 0.00000 0.02580 0.02575 0.07971 D9 2.83561 0.00025 0.00000 -0.00771 -0.00753 2.82808 D10 -1.76956 -0.00028 0.00000 0.01578 0.01555 -1.75401 D11 -3.00178 0.00008 0.00000 0.00519 0.00530 -2.99648 D12 0.60848 -0.00032 0.00000 -0.00803 -0.00802 0.60045 D13 -1.18058 0.00052 0.00000 0.01346 0.01375 -1.16683 D14 -0.10868 -0.00024 0.00000 0.00097 0.00100 -0.10768 D15 -2.78161 -0.00063 0.00000 -0.01224 -0.01232 -2.79393 D16 1.71253 0.00020 0.00000 0.00924 0.00945 1.72198 D17 0.44854 0.00064 0.00000 0.02865 0.02859 0.47713 D18 -1.66495 0.00020 0.00000 0.03011 0.03007 -1.63488 D19 2.61834 0.00030 0.00000 0.03179 0.03175 2.65009 D20 -3.04138 0.00020 0.00000 -0.00513 -0.00516 -3.04654 D21 1.12832 -0.00024 0.00000 -0.00367 -0.00368 1.12464 D22 -0.87158 -0.00014 0.00000 -0.00199 -0.00200 -0.87358 D23 -1.27467 0.00073 0.00000 0.01440 0.01444 -1.26024 D24 2.89502 0.00029 0.00000 0.01586 0.01592 2.91094 D25 0.89513 0.00039 0.00000 0.01755 0.01759 0.91272 D26 -0.98442 -0.00143 0.00000 -0.02361 -0.02342 -1.00784 D27 3.04949 -0.00098 0.00000 -0.01775 -0.01784 3.03165 D28 0.99572 -0.00126 0.00000 -0.00895 -0.00994 0.98578 D29 -3.10177 -0.00034 0.00000 -0.01932 -0.01896 -3.12072 D30 0.93215 0.00010 0.00000 -0.01347 -0.01338 0.91877 D31 -1.12162 -0.00018 0.00000 -0.00466 -0.00548 -1.12711 D32 1.14407 -0.00055 0.00000 -0.02463 -0.02454 1.11953 D33 -1.10520 -0.00011 0.00000 -0.01877 -0.01897 -1.12417 D34 3.12422 -0.00039 0.00000 -0.00997 -0.01107 3.11314 D35 -0.64714 0.00047 0.00000 0.02310 0.02311 -0.62404 D36 1.44857 0.00062 0.00000 0.02843 0.02842 1.47699 D37 -2.83491 0.00079 0.00000 0.03015 0.03014 -2.80477 D38 2.95017 -0.00012 0.00000 0.00956 0.00960 2.95977 D39 -1.23730 0.00002 0.00000 0.01490 0.01491 -1.22239 D40 0.76240 0.00019 0.00000 0.01662 0.01663 0.77903 D41 1.15866 -0.00078 0.00000 0.00470 0.00474 1.16340 D42 -3.02881 -0.00063 0.00000 0.01004 0.01005 -3.01876 D43 -1.02911 -0.00046 0.00000 0.01176 0.01178 -1.01734 D44 1.00806 -0.00023 0.00000 -0.02183 -0.02193 0.98612 D45 -3.03054 -0.00074 0.00000 -0.02032 -0.02021 -3.05075 D46 -0.97327 -0.00132 0.00000 -0.03421 -0.03333 -1.00659 D47 3.11826 0.00054 0.00000 -0.01714 -0.01738 3.10088 D48 -0.92034 0.00003 0.00000 -0.01563 -0.01565 -0.93599 D49 1.13693 -0.00055 0.00000 -0.02952 -0.02877 1.10817 D50 -1.11393 0.00066 0.00000 -0.01664 -0.01670 -1.13063 D51 1.13065 0.00015 0.00000 -0.01513 -0.01498 1.11567 D52 -3.09526 -0.00043 0.00000 -0.02902 -0.02809 -3.12335 D53 0.12141 0.00020 0.00000 -0.02858 -0.02861 0.09280 D54 -1.95416 -0.00009 0.00000 -0.03830 -0.03830 -1.99246 D55 2.30614 -0.00011 0.00000 -0.03708 -0.03710 2.26904 D56 2.23261 0.00009 0.00000 -0.03510 -0.03513 2.19748 D57 0.15704 -0.00020 0.00000 -0.04482 -0.04482 0.11222 D58 -1.86585 -0.00022 0.00000 -0.04360 -0.04362 -1.90947 D59 -2.03394 -0.00013 0.00000 -0.03604 -0.03604 -2.06998 D60 2.17367 -0.00042 0.00000 -0.04577 -0.04574 2.12794 D61 0.15078 -0.00044 0.00000 -0.04454 -0.04453 0.10625 D62 -0.00358 -0.00040 0.00000 0.01906 0.01912 0.01554 D63 -1.80093 -0.00052 0.00000 0.01926 0.01932 -1.78161 D64 1.91656 -0.00093 0.00000 0.01184 0.01263 1.92919 D65 1.71568 0.00047 0.00000 0.04039 0.04034 1.75602 D66 -0.08168 0.00035 0.00000 0.04059 0.04055 -0.04113 D67 -2.64737 -0.00005 0.00000 0.03317 0.03385 -2.61351 D68 -1.89743 -0.00034 0.00000 -0.00246 -0.00280 -1.90023 D69 2.58840 -0.00046 0.00000 -0.00226 -0.00259 2.58581 D70 0.02271 -0.00086 0.00000 -0.00968 -0.00928 0.01343 D71 -2.29529 0.00056 0.00000 0.08452 0.08561 -2.20969 D72 -0.35714 0.00164 0.00000 0.10528 0.10629 -0.25086 D73 2.36934 0.00066 0.00000 0.06715 0.06776 2.43710 D74 2.31425 -0.00067 0.00000 -0.09895 -0.09991 2.21434 D75 0.32543 -0.00103 0.00000 -0.09417 -0.09505 0.23038 D76 -2.30203 -0.00128 0.00000 -0.10515 -0.10518 -2.40721 D77 0.55889 -0.00192 0.00000 -0.16592 -0.16650 0.39239 D78 2.63133 -0.00119 0.00000 -0.15930 -0.16029 2.47104 D79 -1.51043 -0.00156 0.00000 -0.17446 -0.17404 -1.68446 D80 -0.55096 0.00258 0.00000 0.16686 0.16628 -0.38468 D81 -2.61354 0.00079 0.00000 0.15186 0.15221 -2.46133 D82 1.52811 0.00018 0.00000 0.16352 0.16249 1.69060 Item Value Threshold Converged? Maximum Force 0.011974 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 0.314932 0.001800 NO RMS Displacement 0.052666 0.001200 NO Predicted change in Energy=-1.840976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871390 0.684569 1.537318 2 6 0 0.853720 -0.725817 1.505306 3 1 0 0.408017 -1.279038 2.326755 4 1 0 0.447089 1.209054 2.388913 5 6 0 1.152661 1.374440 0.373423 6 1 0 1.013686 2.453466 0.352195 7 6 0 1.127214 -1.357792 0.304115 8 1 0 0.984337 -2.433960 0.228992 9 6 0 2.090533 0.804509 -0.669167 10 6 0 2.128699 -0.751289 -0.656983 11 1 0 3.099813 1.191627 -0.477300 12 1 0 1.821664 1.184421 -1.663407 13 1 0 3.127871 -1.083599 -0.346511 14 1 0 1.985715 -1.155584 -1.666756 15 6 0 -0.746165 0.708245 -0.799475 16 6 0 -0.716672 -0.676044 -0.828795 17 1 0 -0.446695 1.390115 -1.582240 18 1 0 -0.419299 -1.300191 -1.660413 19 8 0 -1.778921 1.120150 0.039239 20 8 0 -1.747341 -1.160269 -0.018179 21 6 0 -2.576357 -0.039082 0.242532 22 1 0 -2.926897 -0.068517 1.277385 23 1 0 -3.428962 -0.032121 -0.460373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410860 0.000000 3 H 2.166490 1.086040 0.000000 4 H 1.086430 2.165603 2.489175 0.000000 5 C 1.381914 2.404497 3.378009 2.141818 0.000000 6 H 2.133953 3.385719 4.265830 2.453123 1.088145 7 C 2.399474 1.384576 2.148143 3.376040 2.733230 8 H 3.383741 2.136303 2.463047 4.269127 3.814854 9 C 2.523742 2.932565 4.018405 3.495200 1.513744 10 C 2.908173 2.510322 3.484532 3.993525 2.555995 11 H 3.046582 3.557000 4.605722 3.905435 2.132733 12 H 3.376020 3.824483 4.897798 4.279178 2.152289 13 H 3.430297 2.954488 3.818659 4.463787 3.234458 14 H 3.859272 3.395305 4.295638 4.940378 3.355196 15 C 2.842120 3.150901 3.880045 3.441000 2.329173 16 C 3.157799 2.813651 3.403825 3.906607 3.023941 17 H 3.459304 3.962473 4.809902 4.074517 2.526422 18 H 3.978773 3.460095 4.072151 4.841898 3.709609 19 O 3.075405 3.533800 3.971339 3.237899 2.961505 20 O 3.561004 3.045533 3.187223 4.027816 3.871448 21 C 3.753278 3.719089 3.845512 3.912291 3.990082 22 H 3.880939 3.844093 3.699755 3.775110 4.420640 23 H 4.795564 4.763031 4.903600 4.968170 4.864658 6 7 8 9 10 6 H 0.000000 7 C 3.813251 0.000000 8 H 4.889067 1.088208 0.000000 9 C 2.218522 2.559455 3.538085 0.000000 10 C 3.540077 1.514770 2.219437 1.556314 0.000000 11 H 2.575310 3.316820 4.256638 1.097871 2.179511 12 H 2.515145 3.288807 4.168330 1.097787 2.203210 13 H 4.179569 2.121586 2.597964 2.178332 1.097802 14 H 4.248088 2.159224 2.496170 2.201849 1.097060 15 C 2.732987 2.999328 3.731734 2.841320 3.227288 16 C 3.765994 2.268960 2.665074 3.177722 2.851547 17 H 2.646785 3.685990 4.466763 2.759377 3.474819 18 H 4.493771 2.500878 2.612562 3.422220 2.792931 19 O 3.110358 3.828312 4.505919 3.946409 4.388223 20 O 4.562842 2.899302 3.024144 4.360437 3.949560 21 C 4.371868 3.931822 4.291173 4.829358 4.842924 22 H 4.769126 4.364092 4.689584 5.452141 5.455915 23 H 5.155146 4.806307 5.071614 5.586445 5.607447 11 12 13 14 15 11 H 0.000000 12 H 1.743722 0.000000 13 H 2.279155 2.929900 0.000000 14 H 2.857520 2.345752 1.747212 0.000000 15 C 3.889602 2.750794 4.292323 3.418948 0.000000 16 C 4.263485 3.255927 3.896051 2.869675 1.384913 17 H 3.719948 2.279112 4.519272 3.521981 1.080440 18 H 4.471360 3.345926 3.788888 2.409366 2.209495 19 O 4.906523 3.983384 5.392766 4.718249 1.392729 20 O 5.407134 4.576258 4.886857 4.080874 2.259230 21 C 5.852496 4.946933 5.828911 5.069957 2.234699 22 H 6.402196 5.724241 6.350405 5.829532 3.110032 23 H 6.642496 5.522349 6.641584 5.660059 2.803664 16 17 18 19 20 16 C 0.000000 17 H 2.215757 0.000000 18 H 1.081471 2.691581 0.000000 19 O 2.260126 2.115869 3.255064 0.000000 20 O 1.397802 3.262273 2.116649 2.281360 0.000000 21 C 2.238725 3.147675 3.140779 1.421637 1.418554 22 H 3.112904 4.056656 4.054099 2.064893 2.064403 23 H 2.811919 3.489306 3.479392 2.073638 2.072704 21 22 23 21 C 0.000000 22 H 1.093007 0.000000 23 H 1.105016 1.809197 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 0.844191 0.705321 1.465635 2 6 0 0.808028 -0.705072 1.462699 3 1 0 0.352362 -1.235277 2.293804 4 1 0 0.424039 1.252842 2.304696 5 6 0 1.138372 1.367203 0.288751 6 1 0 1.013710 2.447287 0.244745 7 6 0 1.077123 -1.365310 0.275802 8 1 0 0.920314 -2.440836 0.222414 9 6 0 2.072078 0.763559 -0.738491 10 6 0 2.089683 -0.792021 -0.694038 11 1 0 3.085738 1.141293 -0.551059 12 1 0 1.811523 1.126302 -1.741319 13 1 0 3.083357 -1.130911 -0.373204 14 1 0 1.944710 -1.215222 -1.695749 15 6 0 -0.765197 0.701835 -0.876906 16 6 0 -0.753867 -0.683032 -0.877522 17 1 0 -0.454182 1.363369 -1.672514 18 1 0 -0.462011 -1.328107 -1.695004 19 8 0 -1.795191 1.144525 -0.050570 20 8 0 -1.793499 -1.136812 -0.060761 21 6 0 -2.608511 0.000309 0.173776 22 1 0 -2.962819 -0.003097 1.207758 23 1 0 -3.458628 0.003902 -0.532161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9617339 0.9965157 0.9244689 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1459618007 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007360 0.003829 -0.000315 Ang= 0.95 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=329173426. 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) = -500.508198631 A.U. after 12 cycles NFock= 12 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 -0.000141662 0.000134637 0.000162006 2 6 0.000065396 -0.000241714 -0.000751707 3 1 0.000012205 -0.000001742 0.000001779 4 1 0.000029807 -0.000012298 0.000006584 5 6 -0.000334570 -0.000199196 -0.000417524 6 1 0.000180630 0.000055135 0.000084809 7 6 -0.000085899 0.000269418 0.001097733 8 1 0.000077100 -0.000016895 0.000158421 9 6 0.000045977 0.000144102 -0.000054837 10 6 0.000025429 -0.000131075 0.000052521 11 1 -0.000051052 -0.000009482 0.000201806 12 1 0.000194693 0.000049862 -0.000077698 13 1 0.000049517 -0.000105998 -0.000273193 14 1 -0.000274482 0.000048773 0.000011231 15 6 -0.000040637 -0.000583840 0.000888743 16 6 -0.000595322 0.000581422 -0.000062974 17 1 -0.000083238 0.000115639 -0.000011924 18 1 0.000213876 0.000038474 -0.000003563 19 8 -0.000233166 -0.000087672 -0.000401167 20 8 0.000214458 -0.000466074 -0.000400301 21 6 0.000753609 0.000372738 -0.000635397 22 1 0.000436431 -0.000041578 0.000084416 23 1 -0.000459099 0.000087364 0.000340237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097733 RMS 0.000315495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679517 RMS 0.000149909 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 17 18 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03801 0.00054 0.00348 0.00571 0.00655 Eigenvalues --- 0.01417 0.01553 0.01673 0.01794 0.02499 Eigenvalues --- 0.02632 0.02854 0.03143 0.03577 0.03772 Eigenvalues --- 0.03910 0.04001 0.04277 0.04539 0.04747 Eigenvalues --- 0.04998 0.06261 0.06951 0.07217 0.07464 Eigenvalues --- 0.07725 0.07783 0.08402 0.08642 0.09769 Eigenvalues --- 0.09889 0.10097 0.10311 0.11159 0.11370 Eigenvalues --- 0.11428 0.12798 0.15266 0.18727 0.19085 Eigenvalues --- 0.23297 0.24537 0.24749 0.25520 0.27280 Eigenvalues --- 0.27794 0.29933 0.30257 0.30661 0.31491 Eigenvalues --- 0.31864 0.32664 0.33640 0.33897 0.34784 Eigenvalues --- 0.35493 0.35524 0.36035 0.36382 0.36458 Eigenvalues --- 0.37036 0.37782 0.49813 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D76 1 -0.58348 -0.55242 0.16349 -0.16130 0.14632 R17 D73 D9 D6 D35 1 0.14237 -0.14039 -0.12203 -0.11934 -0.11846 RFO step: Lambda0=9.428930913D-07 Lambda=-2.91122754D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02983053 RMS(Int)= 0.00064310 Iteration 2 RMS(Cart)= 0.00076290 RMS(Int)= 0.00017576 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00017576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66614 0.00007 0.00000 -0.00090 -0.00084 2.66530 R2 2.05305 -0.00001 0.00000 -0.00044 -0.00044 2.05262 R3 2.61144 0.00007 0.00000 0.00382 0.00387 2.61531 R4 2.05232 0.00000 0.00000 0.00048 0.00048 2.05280 R5 2.61647 -0.00068 0.00000 -0.00639 -0.00639 2.61008 R6 2.05630 0.00003 0.00000 0.00043 0.00043 2.05673 R7 2.86056 -0.00005 0.00000 0.00152 0.00150 2.86207 R8 4.40150 -0.00014 0.00000 -0.06308 -0.06309 4.33841 R9 2.05641 0.00000 0.00000 0.00013 0.00013 2.05655 R10 2.86250 0.00003 0.00000 -0.00007 -0.00007 2.86243 R11 4.28771 0.00009 0.00000 0.04422 0.04422 4.33193 R12 2.94101 0.00008 0.00000 0.00153 0.00150 2.94250 R13 2.07467 -0.00001 0.00000 -0.00023 -0.00023 2.07445 R14 2.07452 0.00004 0.00000 -0.00034 -0.00034 2.07418 R15 2.07454 0.00000 0.00000 0.00005 0.00005 2.07460 R16 2.07314 0.00001 0.00000 0.00069 0.00069 2.07383 R17 2.61711 -0.00031 0.00000 -0.00123 -0.00130 2.61581 R18 2.04174 0.00006 0.00000 0.00135 0.00135 2.04308 R19 2.63188 -0.00047 0.00000 0.00070 0.00066 2.63254 R20 2.04368 0.00004 0.00000 -0.00049 -0.00049 2.04320 R21 2.64146 -0.00053 0.00000 -0.00875 -0.00874 2.63272 R22 2.68650 -0.00047 0.00000 -0.00519 -0.00518 2.68133 R23 2.68068 0.00000 0.00000 0.00417 0.00422 2.68490 R24 2.06548 -0.00006 0.00000 0.00052 0.00052 2.06601 R25 2.08818 0.00014 0.00000 0.00054 0.00054 2.08872 A1 2.08920 0.00003 0.00000 0.00235 0.00242 2.09161 A2 2.07429 -0.00006 0.00000 -0.00590 -0.00600 2.06828 A3 2.09286 0.00004 0.00000 0.00391 0.00396 2.09682 A4 2.09117 -0.00003 0.00000 -0.00083 -0.00074 2.09043 A5 2.06405 0.00007 0.00000 0.00521 0.00503 2.06908 A6 2.09989 -0.00003 0.00000 -0.00282 -0.00275 2.09713 A7 2.07769 -0.00003 0.00000 -0.00206 -0.00219 2.07551 A8 2.11559 0.00004 0.00000 -0.00871 -0.00929 2.10630 A9 1.68646 -0.00009 0.00000 0.00973 0.00998 1.69643 A10 2.02533 -0.00003 0.00000 -0.00182 -0.00177 2.02356 A11 1.74130 0.00008 0.00000 -0.00030 -0.00028 1.74102 A12 1.62139 0.00007 0.00000 0.02336 0.02327 1.64466 A13 2.07755 -0.00002 0.00000 -0.00142 -0.00143 2.07612 A14 2.09242 0.00011 0.00000 0.01326 0.01280 2.10522 A15 1.70672 0.00002 0.00000 -0.00663 -0.00636 1.70036 A16 2.02525 -0.00007 0.00000 -0.00240 -0.00220 2.02304 A17 1.72741 0.00006 0.00000 0.01004 0.01001 1.73742 A18 1.67114 -0.00011 0.00000 -0.02458 -0.02466 1.64649 A19 1.96728 -0.00014 0.00000 0.00212 0.00111 1.96839 A20 1.89278 0.00003 0.00000 -0.00716 -0.00688 1.88590 A21 1.91957 0.00004 0.00000 0.00266 0.00301 1.92257 A22 1.90559 0.00003 0.00000 0.00043 0.00075 1.90635 A23 1.93805 0.00007 0.00000 -0.00129 -0.00102 1.93703 A24 1.83528 -0.00002 0.00000 0.00311 0.00296 1.83824 A25 1.97036 0.00004 0.00000 -0.00031 -0.00132 1.96904 A26 1.87665 0.00000 0.00000 0.00843 0.00874 1.88539 A27 1.92866 -0.00004 0.00000 -0.00630 -0.00600 1.92267 A28 1.90407 0.00001 0.00000 0.00211 0.00239 1.90646 A29 1.93692 0.00000 0.00000 -0.00068 -0.00039 1.93653 A30 1.84147 0.00000 0.00000 -0.00298 -0.00311 1.83836 A31 1.85375 0.00004 0.00000 0.01499 0.01493 1.86868 A32 1.52914 0.00001 0.00000 0.01390 0.01401 1.54315 A33 1.78921 -0.00014 0.00000 -0.00466 -0.00457 1.78463 A34 2.22633 -0.00002 0.00000 -0.00784 -0.00816 2.21816 A35 1.90092 0.00010 0.00000 -0.00140 -0.00147 1.89945 A36 2.04336 -0.00005 0.00000 -0.00396 -0.00398 2.03938 A37 1.88291 -0.00001 0.00000 -0.01407 -0.01419 1.86872 A38 1.55788 0.00012 0.00000 -0.00734 -0.00732 1.55057 A39 1.77784 -0.00033 0.00000 0.00121 0.00139 1.77922 A40 2.21305 -0.00003 0.00000 0.00286 0.00266 2.21571 A41 1.89471 0.00017 0.00000 0.00555 0.00550 1.90021 A42 2.03618 -0.00004 0.00000 0.00330 0.00329 2.03946 A43 1.83475 -0.00018 0.00000 0.00680 0.00643 1.84118 A44 1.83765 -0.00033 0.00000 0.00252 0.00225 1.83990 A45 1.86543 0.00027 0.00000 0.00447 0.00426 1.86969 A46 1.91479 -0.00024 0.00000 -0.00252 -0.00247 1.91232 A47 1.91421 0.00009 0.00000 0.00571 0.00573 1.91993 A48 1.91787 -0.00031 0.00000 -0.00718 -0.00712 1.91076 A49 1.91664 0.00026 0.00000 0.00387 0.00387 1.92051 A50 1.93368 -0.00005 0.00000 -0.00402 -0.00402 1.92966 D1 0.01021 0.00001 0.00000 -0.00785 -0.00786 0.00235 D2 2.90032 0.00004 0.00000 -0.00143 -0.00137 2.89894 D3 -2.88444 -0.00002 0.00000 -0.01001 -0.01009 -2.89452 D4 0.00567 0.00001 0.00000 -0.00358 -0.00360 0.00207 D5 2.97383 0.00007 0.00000 0.01556 0.01566 2.98949 D6 -0.56099 0.00000 0.00000 -0.02152 -0.02130 -0.58229 D7 1.14011 0.00003 0.00000 0.01056 0.01053 1.15064 D8 0.07971 0.00004 0.00000 0.01363 0.01365 0.09337 D9 2.82808 -0.00003 0.00000 -0.02345 -0.02331 2.80477 D10 -1.75401 0.00000 0.00000 0.00863 0.00853 -1.74548 D11 -2.99648 -0.00004 0.00000 0.00584 0.00576 -2.99073 D12 0.60045 -0.00006 0.00000 -0.01650 -0.01672 0.58373 D13 -1.16683 0.00003 0.00000 0.01323 0.01326 -1.15356 D14 -0.10768 -0.00001 0.00000 0.01260 0.01258 -0.09510 D15 -2.79393 -0.00003 0.00000 -0.00974 -0.00991 -2.80383 D16 1.72198 0.00006 0.00000 0.01999 0.02008 1.74206 D17 0.47713 -0.00001 0.00000 0.06863 0.06864 0.54576 D18 -1.63488 0.00002 0.00000 0.07167 0.07171 -1.56317 D19 2.65009 0.00001 0.00000 0.07051 0.07040 2.72048 D20 -3.04654 -0.00008 0.00000 0.03262 0.03270 -3.01384 D21 1.12464 -0.00005 0.00000 0.03566 0.03577 1.16041 D22 -0.87358 -0.00006 0.00000 0.03449 0.03446 -0.83912 D23 -1.26024 0.00005 0.00000 0.04394 0.04403 -1.21620 D24 2.91094 0.00008 0.00000 0.04698 0.04711 2.95805 D25 0.91272 0.00007 0.00000 0.04581 0.04579 0.95852 D26 -1.00784 -0.00007 0.00000 0.00538 0.00537 -1.00247 D27 3.03165 -0.00006 0.00000 0.00628 0.00618 3.03783 D28 0.98578 0.00000 0.00000 0.00748 0.00739 0.99317 D29 -3.12072 -0.00004 0.00000 0.00496 0.00499 -3.11573 D30 0.91877 -0.00003 0.00000 0.00587 0.00580 0.92456 D31 -1.12711 0.00003 0.00000 0.00707 0.00701 -1.12009 D32 1.11953 -0.00003 0.00000 0.00175 0.00161 1.12114 D33 -1.12417 -0.00002 0.00000 0.00265 0.00242 -1.12175 D34 3.11314 0.00004 0.00000 0.00386 0.00363 3.11678 D35 -0.62404 0.00007 0.00000 0.06503 0.06507 -0.55896 D36 1.47699 0.00010 0.00000 0.07316 0.07317 1.55016 D37 -2.80477 0.00008 0.00000 0.07104 0.07119 -2.73358 D38 2.95977 0.00004 0.00000 0.04324 0.04320 3.00297 D39 -1.22239 0.00007 0.00000 0.05137 0.05130 -1.17109 D40 0.77903 0.00005 0.00000 0.04926 0.04932 0.82835 D41 1.16340 0.00005 0.00000 0.04527 0.04515 1.20855 D42 -3.01876 0.00008 0.00000 0.05339 0.05325 -2.96551 D43 -1.01734 0.00005 0.00000 0.05128 0.05127 -0.96607 D44 0.98612 -0.00006 0.00000 0.00480 0.00483 0.99095 D45 -3.05075 -0.00005 0.00000 0.00153 0.00156 -3.04919 D46 -1.00659 -0.00010 0.00000 0.00334 0.00339 -1.00320 D47 3.10088 -0.00007 0.00000 0.00411 0.00416 3.10504 D48 -0.93599 -0.00006 0.00000 0.00084 0.00089 -0.93510 D49 1.10817 -0.00010 0.00000 0.00265 0.00272 1.11088 D50 -1.13063 -0.00015 0.00000 -0.00207 -0.00193 -1.13256 D51 1.11567 -0.00014 0.00000 -0.00535 -0.00519 1.11048 D52 -3.12335 -0.00019 0.00000 -0.00353 -0.00337 -3.12672 D53 0.09280 -0.00009 0.00000 -0.08445 -0.08441 0.00839 D54 -1.99246 -0.00012 0.00000 -0.09629 -0.09621 -2.08867 D55 2.26904 -0.00012 0.00000 -0.09355 -0.09363 2.17541 D56 2.19748 -0.00012 0.00000 -0.09183 -0.09187 2.10561 D57 0.11222 -0.00015 0.00000 -0.10368 -0.10367 0.00855 D58 -1.90947 -0.00015 0.00000 -0.10093 -0.10109 -2.01055 D59 -2.06998 -0.00009 0.00000 -0.08854 -0.08841 -2.15840 D60 2.12794 -0.00013 0.00000 -0.10038 -0.10022 2.02772 D61 0.10625 -0.00012 0.00000 -0.09764 -0.09763 0.00862 D62 0.01554 0.00016 0.00000 -0.00832 -0.00833 0.00720 D63 -1.78161 0.00003 0.00000 0.01196 0.01207 -1.76954 D64 1.92919 -0.00015 0.00000 -0.01100 -0.01093 1.91826 D65 1.75602 0.00020 0.00000 0.01928 0.01913 1.77515 D66 -0.04113 0.00007 0.00000 0.03957 0.03953 -0.00159 D67 -2.61351 -0.00011 0.00000 0.01661 0.01654 -2.59698 D68 -1.90023 0.00025 0.00000 -0.00942 -0.00948 -1.90970 D69 2.58581 0.00012 0.00000 0.01086 0.01092 2.59674 D70 0.01343 -0.00006 0.00000 -0.01210 -0.01207 0.00135 D71 -2.20969 0.00006 0.00000 0.01777 0.01787 -2.19181 D72 -0.25086 0.00009 0.00000 0.03193 0.03197 -0.21889 D73 2.43710 0.00013 0.00000 0.00523 0.00517 2.44227 D74 2.21434 -0.00014 0.00000 -0.02713 -0.02720 2.18714 D75 0.23038 -0.00004 0.00000 -0.01402 -0.01400 0.21638 D76 -2.40721 -0.00019 0.00000 -0.03408 -0.03404 -2.44125 D77 0.39239 -0.00006 0.00000 -0.04065 -0.04068 0.35171 D78 2.47104 -0.00040 0.00000 -0.04803 -0.04807 2.42297 D79 -1.68446 -0.00057 0.00000 -0.05096 -0.05097 -1.73544 D80 -0.38468 0.00004 0.00000 0.03398 0.03397 -0.35071 D81 -2.46133 0.00034 0.00000 0.03832 0.03835 -2.42298 D82 1.69060 0.00044 0.00000 0.04549 0.04547 1.73607 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.156958 0.001800 NO RMS Displacement 0.029796 0.001200 NO Predicted change in Energy=-1.694578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845157 0.688583 1.531358 2 6 0 0.853275 -0.721599 1.506981 3 1 0 0.420047 -1.277876 2.333361 4 1 0 0.408013 1.212022 2.376784 5 6 0 1.123395 1.370997 0.359928 6 1 0 0.979815 2.449504 0.332337 7 6 0 1.140870 -1.359571 0.316194 8 1 0 1.010935 -2.438130 0.251590 9 6 0 2.101435 0.806781 -0.649493 10 6 0 2.116093 -0.750124 -0.669672 11 1 0 3.103799 1.174436 -0.394241 12 1 0 1.889801 1.210831 -1.647842 13 1 0 3.123121 -1.105604 -0.415196 14 1 0 1.920509 -1.131399 -1.679977 15 6 0 -0.734118 0.701267 -0.811292 16 6 0 -0.719593 -0.682599 -0.839357 17 1 0 -0.438510 1.372676 -1.605470 18 1 0 -0.411034 -1.312796 -1.661954 19 8 0 -1.772926 1.123360 0.015380 20 8 0 -1.749862 -1.160573 -0.032496 21 6 0 -2.564335 -0.030938 0.248924 22 1 0 -2.873866 -0.056734 1.297158 23 1 0 -3.446922 -0.025220 -0.416434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410416 0.000000 3 H 2.165846 1.086295 0.000000 4 H 1.086199 2.166496 2.490306 0.000000 5 C 1.383963 2.401594 3.377228 2.145869 0.000000 6 H 2.134626 3.384036 4.267412 2.457251 1.088372 7 C 2.399792 1.381193 2.143648 3.375826 2.730974 8 H 3.382547 2.132450 2.455425 4.266565 3.812326 9 C 2.519586 2.923051 4.008776 3.491453 1.514540 10 C 2.920563 2.516613 3.489027 4.006052 2.558257 11 H 3.007565 3.503491 4.544907 3.866168 2.128241 12 H 3.386936 3.842080 4.919738 4.288742 2.155034 13 H 3.492463 2.999070 3.858867 4.531925 3.276167 14 H 3.844657 3.385798 4.287159 4.923066 3.325446 15 C 2.825293 3.149406 3.890752 3.424786 2.295789 16 C 3.154183 2.825020 3.423343 3.899313 3.008678 17 H 3.457669 3.967625 4.824618 4.074402 2.510445 18 H 3.972502 3.462679 4.080988 4.832903 3.693944 19 O 3.056400 3.539164 3.993508 3.215678 2.927236 20 O 3.549527 3.055980 3.212405 4.011267 3.849473 21 C 3.713083 3.706722 3.847892 3.861035 3.946783 22 H 3.800194 3.791787 3.662617 3.680497 4.346827 23 H 4.767111 4.761950 4.907542 4.918674 4.841483 6 7 8 9 10 6 H 0.000000 7 C 3.812513 0.000000 8 H 4.888400 1.088277 0.000000 9 C 2.218233 2.558968 3.539858 0.000000 10 C 3.540166 1.514733 2.217986 1.557106 0.000000 11 H 2.581670 3.283139 4.224668 1.097751 2.180679 12 H 2.506690 3.320437 4.206562 1.097609 2.203037 13 H 4.217980 2.128085 2.584871 2.180815 1.097829 14 H 4.213927 2.155133 2.503163 2.202539 1.097424 15 C 2.702182 3.005638 3.745763 2.842125 3.201609 16 C 3.751123 2.292360 2.695697 3.195700 2.841561 17 H 2.631786 3.694916 4.480157 2.772264 3.450797 18 H 4.479572 2.514690 2.636289 3.439504 2.772651 19 O 3.071923 3.840006 4.526576 3.943723 4.370780 20 O 4.540584 2.918479 3.055300 4.368484 3.939552 21 C 4.326725 3.936793 4.310121 4.824763 4.823636 22 H 4.697123 4.333334 4.675033 5.411906 5.408226 23 H 5.126492 4.833744 5.112816 5.615230 5.615760 11 12 13 14 15 11 H 0.000000 12 H 1.745460 0.000000 13 H 2.280219 2.899373 0.000000 14 H 2.893125 2.342652 1.745454 0.000000 15 C 3.889400 2.800790 4.277846 3.340707 0.000000 16 C 4.273761 3.323803 3.889125 2.806814 1.384226 17 H 3.748910 2.334314 4.499315 3.441063 1.081153 18 H 4.488594 3.415075 3.753343 2.338659 2.210081 19 O 4.894165 4.023622 5.396754 4.647541 1.393080 20 O 5.398255 4.634658 4.888296 4.023266 2.259360 21 C 5.830466 4.997904 5.826072 5.004549 2.238275 22 H 6.333174 5.742149 6.324249 5.744935 3.098169 23 H 6.659701 5.614696 6.658280 5.624011 2.836019 16 17 18 19 20 16 C 0.000000 17 H 2.211355 0.000000 18 H 1.081214 2.686207 0.000000 19 O 2.258666 2.114233 3.256234 0.000000 20 O 1.393176 3.257490 2.114419 2.284551 0.000000 21 C 2.238770 3.150879 3.151400 1.418898 1.420789 22 H 3.097951 4.049620 4.049640 2.060981 2.061511 23 H 2.837136 3.523985 3.525024 2.075563 2.077607 21 22 23 21 C 0.000000 22 H 1.093284 0.000000 23 H 1.105302 1.807148 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 0.818422 0.711313 1.463081 2 6 0 0.811896 -0.699081 1.467635 3 1 0 0.370831 -1.233756 2.304068 4 1 0 0.384654 1.256500 2.296414 5 6 0 1.106681 1.366618 0.278667 6 1 0 0.974425 2.445763 0.228588 7 6 0 1.095791 -1.364306 0.290957 8 1 0 0.954778 -2.442559 0.248122 9 6 0 2.081298 0.771689 -0.716326 10 6 0 2.079771 -0.785372 -0.704550 11 1 0 3.086802 1.134086 -0.465951 12 1 0 1.876379 1.157337 -1.723316 13 1 0 3.082399 -1.145982 -0.440116 14 1 0 1.882742 -1.185252 -1.707354 15 6 0 -0.754789 0.692298 -0.883603 16 6 0 -0.754625 -0.691929 -0.883259 17 1 0 -0.450216 1.344163 -1.690572 18 1 0 -0.450604 -1.342043 -1.691928 19 8 0 -1.791197 1.142022 -0.068571 20 8 0 -1.791831 -1.142529 -0.069562 21 6 0 -2.595179 0.001034 0.186440 22 1 0 -2.907575 -0.000031 1.234141 23 1 0 -3.475997 0.002250 -0.481281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9588686 1.0007084 0.9284276 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6428952871 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000795 0.000893 -0.001595 Ang= 0.23 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=329173426. 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) = -500.508347034 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000415043 0.000255138 -0.000588401 2 6 -0.000306982 0.000901886 0.001677579 3 1 -0.000035351 0.000003895 -0.000015064 4 1 -0.000103825 0.000008040 -0.000039786 5 6 -0.000213510 -0.000249250 0.000533506 6 1 -0.000056143 -0.000050998 -0.000060045 7 6 0.000497765 -0.000903709 -0.001798022 8 1 -0.000041207 -0.000011264 -0.000047990 9 6 -0.000149981 -0.000122744 0.000070497 10 6 -0.000036602 0.000051330 -0.000028190 11 1 0.000015327 0.000005686 0.000022838 12 1 0.000037217 0.000012894 0.000055243 13 1 -0.000018677 0.000027941 0.000048542 14 1 0.000033517 -0.000014827 0.000005624 15 6 0.000726972 0.000487579 -0.000179906 16 6 0.000841898 -0.000354406 -0.000090521 17 1 -0.000137555 -0.000053660 0.000021119 18 1 -0.000017837 -0.000080784 0.000119351 19 8 -0.000161994 0.000558163 -0.000449866 20 8 -0.000933427 0.000288460 -0.000506642 21 6 -0.000486791 -0.000696417 0.001247100 22 1 -0.000117740 0.000041997 0.000080293 23 1 0.000249884 -0.000104951 -0.000077261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798022 RMS 0.000464613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001654248 RMS 0.000203274 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 14 15 16 17 18 19 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03782 0.00027 0.00251 0.00292 0.00601 Eigenvalues --- 0.01417 0.01542 0.01636 0.01771 0.02494 Eigenvalues --- 0.02630 0.02853 0.03117 0.03578 0.03774 Eigenvalues --- 0.03912 0.04000 0.04278 0.04548 0.04739 Eigenvalues --- 0.05003 0.06251 0.06946 0.07216 0.07439 Eigenvalues --- 0.07725 0.07779 0.08406 0.08634 0.09750 Eigenvalues --- 0.09903 0.10092 0.10302 0.11168 0.11373 Eigenvalues --- 0.11437 0.12822 0.15277 0.18778 0.19100 Eigenvalues --- 0.23393 0.24636 0.24810 0.25546 0.27299 Eigenvalues --- 0.27959 0.29975 0.30257 0.30662 0.31492 Eigenvalues --- 0.31879 0.32662 0.33653 0.34005 0.34786 Eigenvalues --- 0.35506 0.35528 0.36134 0.36394 0.36462 Eigenvalues --- 0.37179 0.37843 0.49830 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D76 1 -0.58050 -0.55539 0.16538 -0.16023 0.14358 D73 R17 D9 D6 D15 1 -0.14182 0.14123 -0.12138 -0.11981 0.11939 RFO step: Lambda0=2.369758451D-06 Lambda=-7.90767192D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01341636 RMS(Int)= 0.00020674 Iteration 2 RMS(Cart)= 0.00025295 RMS(Int)= 0.00006662 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66530 -0.00010 0.00000 0.00025 0.00023 2.66553 R2 2.05262 0.00002 0.00000 0.00025 0.00025 2.05287 R3 2.61531 -0.00054 0.00000 -0.00203 -0.00203 2.61328 R4 2.05280 0.00000 0.00000 -0.00002 -0.00002 2.05278 R5 2.61008 0.00165 0.00000 0.00481 0.00481 2.61488 R6 2.05673 -0.00004 0.00000 -0.00025 -0.00025 2.05647 R7 2.86207 0.00004 0.00000 -0.00042 -0.00040 2.86167 R8 4.33841 -0.00004 0.00000 0.00725 0.00724 4.34565 R9 2.05655 0.00002 0.00000 -0.00001 -0.00001 2.05654 R10 2.86243 -0.00013 0.00000 -0.00073 -0.00072 2.86171 R11 4.33193 -0.00005 0.00000 0.00281 0.00280 4.33473 R12 2.94250 0.00005 0.00000 -0.00026 -0.00022 2.94228 R13 2.07445 0.00002 0.00000 0.00019 0.00019 2.07463 R14 2.07418 -0.00005 0.00000 -0.00021 -0.00021 2.07397 R15 2.07460 -0.00001 0.00000 -0.00003 -0.00003 2.07456 R16 2.07383 -0.00001 0.00000 0.00010 0.00010 2.07393 R17 2.61581 0.00034 0.00000 -0.00103 -0.00104 2.61477 R18 2.04308 -0.00009 0.00000 -0.00053 -0.00053 2.04255 R19 2.63254 0.00054 0.00000 -0.00034 -0.00034 2.63220 R20 2.04320 -0.00005 0.00000 -0.00044 -0.00044 2.04276 R21 2.63272 0.00067 0.00000 0.00029 0.00030 2.63302 R22 2.68133 0.00079 0.00000 0.00449 0.00449 2.68581 R23 2.68490 -0.00008 0.00000 -0.00052 -0.00053 2.68437 R24 2.06601 0.00011 0.00000 0.00096 0.00096 2.06697 R25 2.08872 -0.00015 0.00000 -0.00097 -0.00097 2.08774 A1 2.09161 -0.00010 0.00000 -0.00081 -0.00082 2.09080 A2 2.06828 0.00022 0.00000 0.00092 0.00093 2.06921 A3 2.09682 -0.00013 0.00000 -0.00050 -0.00051 2.09631 A4 2.09043 0.00012 0.00000 0.00055 0.00054 2.09097 A5 2.06908 -0.00025 0.00000 -0.00069 -0.00068 2.06841 A6 2.09713 0.00012 0.00000 -0.00051 -0.00052 2.09662 A7 2.07551 -0.00008 0.00000 0.00140 0.00139 2.07689 A8 2.10630 0.00004 0.00000 -0.00061 -0.00061 2.10568 A9 1.69643 0.00016 0.00000 0.00132 0.00133 1.69777 A10 2.02356 0.00003 0.00000 0.00021 0.00023 2.02379 A11 1.74102 -0.00004 0.00000 -0.00310 -0.00309 1.73793 A12 1.64466 -0.00010 0.00000 -0.00078 -0.00081 1.64385 A13 2.07612 0.00009 0.00000 0.00010 0.00008 2.07621 A14 2.10522 -0.00018 0.00000 -0.00079 -0.00079 2.10442 A15 1.70036 -0.00010 0.00000 -0.00068 -0.00067 1.69969 A16 2.02304 0.00010 0.00000 0.00101 0.00103 2.02407 A17 1.73742 0.00000 0.00000 -0.00023 -0.00022 1.73720 A18 1.64649 0.00008 0.00000 0.00016 0.00014 1.64662 A19 1.96839 0.00023 0.00000 0.00092 0.00091 1.96930 A20 1.88590 -0.00012 0.00000 -0.00049 -0.00049 1.88541 A21 1.92257 -0.00004 0.00000 0.00027 0.00027 1.92285 A22 1.90635 -0.00001 0.00000 -0.00079 -0.00079 1.90556 A23 1.93703 -0.00011 0.00000 0.00018 0.00018 1.93721 A24 1.83824 0.00003 0.00000 -0.00020 -0.00020 1.83804 A25 1.96904 -0.00010 0.00000 0.00017 0.00016 1.96920 A26 1.88539 0.00004 0.00000 -0.00057 -0.00057 1.88482 A27 1.92267 0.00002 0.00000 0.00057 0.00057 1.92324 A28 1.90646 0.00001 0.00000 -0.00070 -0.00070 1.90576 A29 1.93653 0.00005 0.00000 0.00049 0.00049 1.93702 A30 1.83836 -0.00001 0.00000 -0.00001 -0.00002 1.83834 A31 1.86868 0.00002 0.00000 -0.00124 -0.00125 1.86743 A32 1.54315 0.00006 0.00000 0.00158 0.00157 1.54473 A33 1.78463 0.00006 0.00000 0.00051 0.00061 1.78524 A34 2.21816 -0.00005 0.00000 0.00031 0.00034 2.21850 A35 1.89945 -0.00005 0.00000 0.00247 0.00235 1.90180 A36 2.03938 0.00003 0.00000 -0.00346 -0.00341 2.03597 A37 1.86872 0.00000 0.00000 0.00132 0.00132 1.87004 A38 1.55057 -0.00012 0.00000 -0.00352 -0.00352 1.54705 A39 1.77922 0.00032 0.00000 0.00626 0.00632 1.78554 A40 2.21571 0.00008 0.00000 0.00157 0.00158 2.21729 A41 1.90021 -0.00019 0.00000 0.00057 0.00045 1.90067 A42 2.03946 0.00003 0.00000 -0.00410 -0.00403 2.03543 A43 1.84118 0.00020 0.00000 0.00675 0.00630 1.84748 A44 1.83990 0.00046 0.00000 0.00884 0.00841 1.84831 A45 1.86969 -0.00027 0.00000 0.00210 0.00173 1.87142 A46 1.91232 0.00025 0.00000 0.00036 0.00044 1.91276 A47 1.91993 -0.00008 0.00000 -0.00185 -0.00175 1.91818 A48 1.91076 0.00032 0.00000 0.00298 0.00305 1.91381 A49 1.92051 -0.00027 0.00000 -0.00248 -0.00237 1.91813 A50 1.92966 0.00006 0.00000 -0.00098 -0.00099 1.92868 D1 0.00235 0.00000 0.00000 -0.00197 -0.00197 0.00038 D2 2.89894 -0.00006 0.00000 -0.00498 -0.00499 2.89395 D3 -2.89452 0.00005 0.00000 -0.00011 -0.00010 -2.89462 D4 0.00207 -0.00001 0.00000 -0.00312 -0.00312 -0.00105 D5 2.98949 0.00001 0.00000 -0.00171 -0.00172 2.98777 D6 -0.58229 0.00000 0.00000 0.00098 0.00098 -0.58131 D7 1.15064 -0.00002 0.00000 0.00074 0.00072 1.15136 D8 0.09337 0.00005 0.00000 0.00020 0.00020 0.09356 D9 2.80477 0.00004 0.00000 0.00289 0.00290 2.80767 D10 -1.74548 0.00002 0.00000 0.00265 0.00264 -1.74284 D11 -2.99073 0.00007 0.00000 0.00193 0.00194 -2.98879 D12 0.58373 0.00002 0.00000 0.00087 0.00087 0.58459 D13 -1.15356 0.00003 0.00000 0.00128 0.00130 -1.15226 D14 -0.09510 0.00001 0.00000 -0.00094 -0.00094 -0.09604 D15 -2.80383 -0.00003 0.00000 -0.00200 -0.00201 -2.80585 D16 1.74206 -0.00002 0.00000 -0.00159 -0.00158 1.74048 D17 0.54576 0.00012 0.00000 0.00377 0.00377 0.54953 D18 -1.56317 0.00007 0.00000 0.00452 0.00452 -1.55865 D19 2.72048 0.00012 0.00000 0.00489 0.00488 2.72537 D20 -3.01384 0.00008 0.00000 0.00668 0.00667 -3.00717 D21 1.16041 0.00003 0.00000 0.00742 0.00742 1.16783 D22 -0.83912 0.00008 0.00000 0.00779 0.00779 -0.83134 D23 -1.21620 -0.00001 0.00000 0.00281 0.00281 -1.21339 D24 2.95805 -0.00006 0.00000 0.00356 0.00356 2.96161 D25 0.95852 -0.00001 0.00000 0.00393 0.00393 0.96244 D26 -1.00247 -0.00008 0.00000 0.00588 0.00590 -0.99657 D27 3.03783 -0.00006 0.00000 0.00522 0.00522 3.04305 D28 0.99317 -0.00010 0.00000 0.00838 0.00831 1.00148 D29 -3.11573 -0.00003 0.00000 0.00483 0.00486 -3.11087 D30 0.92456 -0.00001 0.00000 0.00418 0.00418 0.92874 D31 -1.12009 -0.00005 0.00000 0.00733 0.00727 -1.11282 D32 1.12114 -0.00004 0.00000 0.00533 0.00534 1.12647 D33 -1.12175 -0.00001 0.00000 0.00467 0.00466 -1.11710 D34 3.11678 -0.00006 0.00000 0.00782 0.00774 3.12452 D35 -0.55896 0.00006 0.00000 0.00369 0.00370 -0.55527 D36 1.55016 0.00003 0.00000 0.00253 0.00253 1.55269 D37 -2.73358 0.00005 0.00000 0.00250 0.00250 -2.73108 D38 3.00297 0.00001 0.00000 0.00286 0.00286 3.00582 D39 -1.17109 -0.00001 0.00000 0.00169 0.00169 -1.16940 D40 0.82835 0.00001 0.00000 0.00166 0.00166 0.83001 D41 1.20855 -0.00004 0.00000 0.00284 0.00284 1.21139 D42 -2.96551 -0.00007 0.00000 0.00168 0.00168 -2.96384 D43 -0.96607 -0.00005 0.00000 0.00165 0.00164 -0.96442 D44 0.99095 -0.00009 0.00000 0.00533 0.00532 0.99627 D45 -3.04919 -0.00004 0.00000 0.00597 0.00597 -3.04322 D46 -1.00320 -0.00002 0.00000 0.00150 0.00157 -1.00164 D47 3.10504 -0.00002 0.00000 0.00518 0.00516 3.11020 D48 -0.93510 0.00003 0.00000 0.00582 0.00582 -0.92928 D49 1.11088 0.00005 0.00000 0.00135 0.00141 1.11230 D50 -1.13256 0.00010 0.00000 0.00622 0.00621 -1.12635 D51 1.11048 0.00014 0.00000 0.00686 0.00687 1.11735 D52 -3.12672 0.00017 0.00000 0.00239 0.00246 -3.12426 D53 0.00839 0.00004 0.00000 -0.00504 -0.00504 0.00335 D54 -2.08867 0.00005 0.00000 -0.00395 -0.00395 -2.09262 D55 2.17541 0.00003 0.00000 -0.00379 -0.00379 2.17162 D56 2.10561 0.00003 0.00000 -0.00561 -0.00561 2.10000 D57 0.00855 0.00005 0.00000 -0.00452 -0.00452 0.00403 D58 -2.01055 0.00002 0.00000 -0.00436 -0.00437 -2.01492 D59 -2.15840 0.00000 0.00000 -0.00622 -0.00622 -2.16462 D60 2.02772 0.00001 0.00000 -0.00513 -0.00512 2.02260 D61 0.00862 -0.00001 0.00000 -0.00497 -0.00497 0.00365 D62 0.00720 -0.00016 0.00000 -0.00706 -0.00705 0.00015 D63 -1.76954 -0.00004 0.00000 -0.00419 -0.00420 -1.77374 D64 1.91826 0.00012 0.00000 0.00100 0.00103 1.91929 D65 1.77515 -0.00008 0.00000 -0.00584 -0.00584 1.76932 D66 -0.00159 0.00004 0.00000 -0.00297 -0.00298 -0.00457 D67 -2.59698 0.00020 0.00000 0.00222 0.00225 -2.59472 D68 -1.90970 -0.00022 0.00000 -0.00816 -0.00822 -1.91792 D69 2.59674 -0.00009 0.00000 -0.00530 -0.00536 2.59137 D70 0.00135 0.00006 0.00000 -0.00011 -0.00013 0.00122 D71 -2.19181 0.00015 0.00000 0.03011 0.03018 -2.16163 D72 -0.21889 0.00018 0.00000 0.02990 0.02996 -0.18893 D73 2.44227 0.00004 0.00000 0.02892 0.02893 2.47121 D74 2.18714 -0.00012 0.00000 -0.02456 -0.02465 2.16249 D75 0.21638 -0.00019 0.00000 -0.02914 -0.02923 0.18715 D76 -2.44125 -0.00008 0.00000 -0.02636 -0.02642 -2.46767 D77 0.35171 -0.00036 0.00000 -0.04878 -0.04875 0.30296 D78 2.42297 0.00000 0.00000 -0.04383 -0.04387 2.37910 D79 -1.73544 0.00017 0.00000 -0.04601 -0.04594 -1.78138 D80 -0.35071 0.00036 0.00000 0.04837 0.04837 -0.30234 D81 -2.42298 0.00005 0.00000 0.04512 0.04517 -2.37781 D82 1.73607 -0.00005 0.00000 0.04600 0.04595 1.78202 Item Value Threshold Converged? Maximum Force 0.001654 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.083559 0.001800 NO RMS Displacement 0.013397 0.001200 NO Predicted change in Energy=-3.905475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836000 0.687445 1.529055 2 6 0 0.847312 -0.722848 1.505277 3 1 0 0.410615 -1.280251 2.329058 4 1 0 0.390902 1.209545 2.371322 5 6 0 1.119341 1.370598 0.360554 6 1 0 0.972302 2.448444 0.330724 7 6 0 1.140311 -1.361002 0.312954 8 1 0 1.011403 -2.439603 0.247072 9 6 0 2.103741 0.807961 -0.643232 10 6 0 2.117621 -0.748761 -0.668519 11 1 0 3.104695 1.173353 -0.378934 12 1 0 1.900711 1.215636 -1.641772 13 1 0 3.123855 -1.104908 -0.411923 14 1 0 1.925258 -1.127103 -1.680600 15 6 0 -0.732556 0.698880 -0.825840 16 6 0 -0.718729 -0.684546 -0.848115 17 1 0 -0.430990 1.366951 -1.620208 18 1 0 -0.407513 -1.319564 -1.665682 19 8 0 -1.777978 1.128086 -0.011562 20 8 0 -1.756832 -1.159197 -0.049097 21 6 0 -2.558884 -0.028103 0.259412 22 1 0 -2.830184 -0.047446 1.318846 23 1 0 -3.465303 -0.026275 -0.372216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410539 0.000000 3 H 2.166284 1.086286 0.000000 4 H 1.086330 2.166214 2.490232 0.000000 5 C 1.382886 2.401438 3.377025 2.144703 0.000000 6 H 2.134407 3.384123 4.267552 2.457018 1.088239 7 C 2.401592 1.383735 2.145612 3.377307 2.732095 8 H 3.384180 2.134772 2.457581 4.267755 3.813418 9 C 2.518040 2.922000 4.007719 3.490361 1.514328 10 C 2.921399 2.517886 3.490246 4.007138 2.558757 11 H 3.003915 3.498801 4.539984 3.863921 2.127764 12 H 3.386258 3.843344 4.921110 4.287713 2.154962 13 H 3.494883 3.000713 3.860750 4.535656 3.277640 14 H 3.844601 3.387507 4.288934 4.922625 3.324803 15 C 2.829492 3.154583 3.895789 3.427066 2.299621 16 C 3.154438 2.827084 3.424136 3.896618 3.010481 17 H 3.461914 3.971142 4.828320 4.078308 2.515344 18 H 3.972500 3.462028 4.077845 4.830244 3.697821 19 O 3.066031 3.552309 4.008557 3.223168 2.931167 20 O 3.552947 3.063992 3.219954 4.010253 3.852278 21 C 3.694488 3.692833 3.830043 3.833167 3.936487 22 H 3.745018 3.743648 3.611525 3.614295 4.304407 23 H 4.756621 4.754876 4.887952 4.891275 4.848419 6 7 8 9 10 6 H 0.000000 7 C 3.813191 0.000000 8 H 4.888919 1.088272 0.000000 9 C 2.218091 2.558690 3.540130 0.000000 10 C 3.540108 1.514353 2.218326 1.556990 0.000000 11 H 2.583906 3.280315 4.222227 1.097849 2.180068 12 H 2.504496 3.322383 4.209439 1.097498 2.202982 13 H 4.219836 2.127317 2.584210 2.180184 1.097811 14 H 4.211661 2.155252 2.504737 2.202830 1.097477 15 C 2.702805 3.007922 3.747346 2.844262 3.200613 16 C 3.750317 2.293840 2.696852 3.199358 2.842756 17 H 2.635335 3.694297 4.478513 2.773412 3.446356 18 H 4.481899 2.512465 2.631812 3.446472 2.774248 19 O 3.069943 3.849322 4.536071 3.945787 4.373767 20 O 4.539550 2.926644 3.064356 4.373412 3.945064 21 C 4.313658 3.932370 4.308414 4.822224 4.821837 22 H 4.654542 4.301404 4.650688 5.378205 5.377940 23 H 5.129396 4.843825 5.123335 5.637700 5.637271 11 12 13 14 15 11 H 0.000000 12 H 1.745315 0.000000 13 H 2.278580 2.897159 0.000000 14 H 2.894391 2.343189 1.745471 0.000000 15 C 3.892216 2.804796 4.277485 3.335986 0.000000 16 C 4.276738 3.331974 3.890041 2.807054 1.383674 17 H 3.752241 2.336706 4.495215 3.431596 1.080871 18 H 4.495104 3.428660 3.753471 2.340744 2.210227 19 O 4.896683 4.024675 5.401344 4.646022 1.392901 20 O 5.402224 4.642636 4.894456 4.027483 2.259407 21 C 5.824698 5.004935 5.822690 5.007891 2.245384 22 H 6.292503 5.722063 6.290021 5.725082 3.091395 23 H 6.678625 5.652276 6.676978 5.655249 2.863482 16 17 18 19 20 16 C 0.000000 17 H 2.210783 0.000000 18 H 1.080981 2.687002 0.000000 19 O 2.259970 2.111676 3.256575 0.000000 20 O 1.393334 3.256942 2.111806 2.287689 0.000000 21 C 2.245820 3.163397 3.162635 1.421272 1.420507 22 H 3.091902 4.049036 4.049077 2.063735 2.063818 23 H 2.864170 3.564494 3.563107 2.075979 2.075281 21 22 23 21 C 0.000000 22 H 1.093791 0.000000 23 H 1.104787 1.806521 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 0.812627 0.706455 1.465903 2 6 0 0.810699 -0.704083 1.466910 3 1 0 0.368157 -1.242801 2.299950 4 1 0 0.371818 1.247428 2.298458 5 6 0 1.103264 1.366279 0.285845 6 1 0 0.966387 2.444767 0.236952 7 6 0 1.098591 -1.365812 0.286251 8 1 0 0.959599 -2.444146 0.239205 9 6 0 2.083093 0.776876 -0.706994 10 6 0 2.082358 -0.780112 -0.704921 11 1 0 3.087237 1.137445 -0.448230 12 1 0 1.884662 1.168829 -1.712728 13 1 0 3.085004 -1.141123 -0.441180 14 1 0 1.887214 -1.174357 -1.710379 15 6 0 -0.753965 0.691228 -0.890277 16 6 0 -0.753126 -0.692445 -0.888237 17 1 0 -0.445530 1.342377 -1.695978 18 1 0 -0.447273 -1.344624 -1.694237 19 8 0 -1.795924 1.144470 -0.084630 20 8 0 -1.796252 -1.143217 -0.081966 21 6 0 -2.587869 0.000601 0.205888 22 1 0 -2.860143 0.002424 1.265248 23 1 0 -3.493752 -0.000163 -0.426512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9551983 1.0000498 0.9281913 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3627010997 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001306 0.000294 -0.000390 Ang= -0.16 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=329173426. 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) = -500.508382564 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 0.000002781 -0.000052101 0.000131504 2 6 0.000095159 -0.000188311 -0.000361373 3 1 0.000013865 -0.000009976 0.000006628 4 1 0.000013644 -0.000004796 0.000011380 5 6 0.000002163 -0.000003594 -0.000229340 6 1 -0.000026078 0.000005580 0.000019735 7 6 -0.000128557 0.000233232 0.000373831 8 1 -0.000013003 0.000009900 -0.000012411 9 6 0.000050564 0.000047444 0.000026408 10 6 0.000023088 -0.000042639 0.000010769 11 1 -0.000011546 0.000013669 -0.000007044 12 1 0.000011705 0.000002607 0.000000968 13 1 0.000006108 -0.000002444 -0.000023954 14 1 -0.000007431 -0.000016694 0.000003381 15 6 -0.000002572 0.000382207 0.000172287 16 6 -0.000161879 -0.000268245 0.000133933 17 1 -0.000007094 0.000007879 -0.000017474 18 1 0.000017898 0.000005714 -0.000002156 19 8 -0.000085580 -0.000152002 -0.000071502 20 8 0.000060004 -0.000176018 -0.000008620 21 6 0.000139095 0.000202748 -0.000197729 22 1 0.000038810 -0.000037392 -0.000005856 23 1 -0.000031144 0.000043234 0.000046631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382207 RMS 0.000116743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369829 RMS 0.000051281 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 14 15 16 17 18 19 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03783 0.00054 0.00213 0.00352 0.00514 Eigenvalues --- 0.01415 0.01534 0.01595 0.01774 0.02490 Eigenvalues --- 0.02628 0.02852 0.03091 0.03579 0.03775 Eigenvalues --- 0.03910 0.04000 0.04276 0.04546 0.04728 Eigenvalues --- 0.05003 0.06231 0.06940 0.07216 0.07426 Eigenvalues --- 0.07727 0.07767 0.08404 0.08630 0.09757 Eigenvalues --- 0.09927 0.10067 0.10289 0.11186 0.11367 Eigenvalues --- 0.11433 0.12844 0.15285 0.18792 0.19136 Eigenvalues --- 0.23533 0.24702 0.24889 0.25589 0.27303 Eigenvalues --- 0.28156 0.30018 0.30258 0.30662 0.31492 Eigenvalues --- 0.31885 0.32663 0.33657 0.34038 0.34787 Eigenvalues --- 0.35527 0.35534 0.36207 0.36405 0.36468 Eigenvalues --- 0.37332 0.37893 0.49840 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D76 1 -0.57911 -0.55671 0.16489 -0.16254 0.14311 R17 D73 D6 D9 D15 1 0.14112 -0.13973 -0.12033 -0.12013 0.11862 RFO step: Lambda0=7.961974268D-08 Lambda=-3.82677557D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269369 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66553 0.00002 0.00000 0.00009 0.00009 2.66562 R2 2.05287 0.00000 0.00000 -0.00003 -0.00003 2.05284 R3 2.61328 0.00012 0.00000 0.00088 0.00088 2.61415 R4 2.05278 0.00001 0.00000 0.00010 0.00010 2.05288 R5 2.61488 -0.00037 0.00000 -0.00199 -0.00199 2.61289 R6 2.05647 0.00001 0.00000 0.00006 0.00006 2.05653 R7 2.86167 -0.00002 0.00000 0.00000 0.00000 2.86166 R8 4.34565 -0.00003 0.00000 -0.00555 -0.00555 4.34010 R9 2.05654 -0.00001 0.00000 -0.00002 -0.00002 2.05652 R10 2.86171 0.00004 0.00000 0.00009 0.00009 2.86180 R11 4.33473 0.00000 0.00000 0.00787 0.00787 4.34260 R12 2.94228 0.00004 0.00000 0.00026 0.00026 2.94255 R13 2.07463 -0.00001 0.00000 -0.00006 -0.00006 2.07457 R14 2.07397 0.00000 0.00000 -0.00003 -0.00003 2.07394 R15 2.07456 0.00000 0.00000 0.00003 0.00003 2.07459 R16 2.07393 0.00000 0.00000 0.00005 0.00005 2.07398 R17 2.61477 0.00027 0.00000 0.00086 0.00086 2.61562 R18 2.04255 0.00002 0.00000 0.00012 0.00012 2.04267 R19 2.63220 -0.00014 0.00000 -0.00049 -0.00049 2.63171 R20 2.04276 0.00000 0.00000 -0.00011 -0.00011 2.04265 R21 2.63302 -0.00010 0.00000 -0.00136 -0.00136 2.63166 R22 2.68581 -0.00015 0.00000 -0.00119 -0.00119 2.68463 R23 2.68437 0.00007 0.00000 0.00124 0.00124 2.68561 R24 2.06697 -0.00002 0.00000 0.00014 0.00014 2.06711 R25 2.08774 0.00000 0.00000 -0.00009 -0.00009 2.08766 A1 2.09080 0.00000 0.00000 0.00015 0.00015 2.09095 A2 2.06921 -0.00003 0.00000 -0.00056 -0.00056 2.06865 A3 2.09631 0.00002 0.00000 0.00032 0.00032 2.09663 A4 2.09097 -0.00002 0.00000 -0.00012 -0.00012 2.09085 A5 2.06841 0.00006 0.00000 0.00051 0.00051 2.06892 A6 2.09662 -0.00003 0.00000 -0.00007 -0.00007 2.09654 A7 2.07689 0.00002 0.00000 -0.00069 -0.00069 2.07620 A8 2.10568 -0.00004 0.00000 -0.00094 -0.00094 2.10474 A9 1.69777 0.00000 0.00000 0.00185 0.00185 1.69962 A10 2.02379 0.00001 0.00000 0.00051 0.00051 2.02430 A11 1.73793 -0.00003 0.00000 -0.00098 -0.00098 1.73695 A12 1.64385 0.00005 0.00000 0.00179 0.00179 1.64564 A13 2.07621 -0.00001 0.00000 0.00043 0.00043 2.07664 A14 2.10442 0.00002 0.00000 0.00115 0.00115 2.10557 A15 1.69969 0.00005 0.00000 -0.00069 -0.00069 1.69900 A16 2.02407 -0.00002 0.00000 -0.00044 -0.00044 2.02362 A17 1.73720 -0.00003 0.00000 0.00017 0.00017 1.73737 A18 1.64662 0.00000 0.00000 -0.00219 -0.00219 1.64443 A19 1.96930 -0.00005 0.00000 -0.00032 -0.00032 1.96898 A20 1.88541 0.00002 0.00000 -0.00037 -0.00037 1.88504 A21 1.92285 0.00000 0.00000 0.00042 0.00042 1.92326 A22 1.90556 0.00001 0.00000 0.00030 0.00030 1.90587 A23 1.93721 0.00003 0.00000 -0.00013 -0.00013 1.93707 A24 1.83804 -0.00001 0.00000 0.00012 0.00012 1.83816 A25 1.96920 0.00002 0.00000 0.00000 0.00000 1.96920 A26 1.88482 -0.00001 0.00000 0.00050 0.00050 1.88532 A27 1.92324 -0.00001 0.00000 -0.00034 -0.00034 1.92290 A28 1.90576 -0.00001 0.00000 -0.00005 -0.00005 1.90571 A29 1.93702 0.00000 0.00000 0.00024 0.00024 1.93726 A30 1.83834 0.00000 0.00000 -0.00037 -0.00037 1.83797 A31 1.86743 -0.00004 0.00000 0.00135 0.00135 1.86879 A32 1.54473 -0.00001 0.00000 0.00088 0.00088 1.54561 A33 1.78524 0.00009 0.00000 0.00113 0.00113 1.78638 A34 2.21850 0.00003 0.00000 -0.00095 -0.00095 2.21755 A35 1.90180 -0.00005 0.00000 -0.00049 -0.00050 1.90130 A36 2.03597 0.00000 0.00000 -0.00034 -0.00034 2.03563 A37 1.87004 -0.00003 0.00000 -0.00186 -0.00186 1.86818 A38 1.54705 0.00001 0.00000 -0.00198 -0.00198 1.54507 A39 1.78554 0.00002 0.00000 0.00108 0.00108 1.78662 A40 2.21729 -0.00001 0.00000 0.00028 0.00028 2.21757 A41 1.90067 0.00003 0.00000 0.00097 0.00096 1.90163 A42 2.03543 -0.00002 0.00000 0.00036 0.00036 2.03580 A43 1.84748 0.00000 0.00000 0.00133 0.00132 1.84880 A44 1.84831 -0.00013 0.00000 -0.00002 -0.00003 1.84828 A45 1.87142 0.00014 0.00000 0.00087 0.00086 1.87228 A46 1.91276 -0.00003 0.00000 0.00039 0.00039 1.91315 A47 1.91818 -0.00004 0.00000 0.00019 0.00019 1.91837 A48 1.91381 -0.00010 0.00000 -0.00142 -0.00142 1.91239 A49 1.91813 0.00005 0.00000 0.00061 0.00061 1.91874 A50 1.92868 -0.00001 0.00000 -0.00059 -0.00059 1.92809 D1 0.00038 0.00000 0.00000 -0.00081 -0.00081 -0.00042 D2 2.89395 0.00001 0.00000 0.00064 0.00064 2.89459 D3 -2.89462 -0.00001 0.00000 -0.00045 -0.00045 -2.89507 D4 -0.00105 0.00001 0.00000 0.00100 0.00100 -0.00006 D5 2.98777 -0.00001 0.00000 0.00030 0.00030 2.98807 D6 -0.58131 -0.00003 0.00000 -0.00253 -0.00253 -0.58384 D7 1.15136 0.00002 0.00000 0.00053 0.00052 1.15189 D8 0.09356 -0.00001 0.00000 0.00069 0.00069 0.09425 D9 2.80767 -0.00003 0.00000 -0.00214 -0.00214 2.80553 D10 -1.74284 0.00002 0.00000 0.00091 0.00091 -1.74193 D11 -2.98879 -0.00001 0.00000 0.00076 0.00076 -2.98802 D12 0.58459 0.00001 0.00000 -0.00210 -0.00210 0.58250 D13 -1.15226 -0.00002 0.00000 0.00066 0.00066 -1.15160 D14 -0.09604 0.00000 0.00000 0.00221 0.00221 -0.09383 D15 -2.80585 0.00003 0.00000 -0.00065 -0.00066 -2.80650 D16 1.74048 -0.00001 0.00000 0.00210 0.00210 1.74259 D17 0.54953 0.00000 0.00000 0.00512 0.00512 0.55465 D18 -1.55865 0.00000 0.00000 0.00519 0.00519 -1.55346 D19 2.72537 0.00000 0.00000 0.00503 0.00503 2.73039 D20 -3.00717 -0.00002 0.00000 0.00210 0.00210 -3.00506 D21 1.16783 -0.00001 0.00000 0.00218 0.00218 1.17001 D22 -0.83134 -0.00001 0.00000 0.00201 0.00201 -0.82932 D23 -1.21339 -0.00002 0.00000 0.00201 0.00201 -1.21138 D24 2.96161 -0.00002 0.00000 0.00209 0.00209 2.96370 D25 0.96244 -0.00002 0.00000 0.00192 0.00192 0.96437 D26 -0.99657 0.00004 0.00000 0.00136 0.00136 -0.99521 D27 3.04305 0.00002 0.00000 0.00177 0.00177 3.04481 D28 1.00148 0.00002 0.00000 0.00182 0.00182 1.00330 D29 -3.11087 0.00003 0.00000 0.00182 0.00183 -3.10905 D30 0.92874 0.00001 0.00000 0.00223 0.00223 0.93097 D31 -1.11282 0.00001 0.00000 0.00228 0.00228 -1.11054 D32 1.12647 0.00001 0.00000 0.00106 0.00106 1.12753 D33 -1.11710 -0.00001 0.00000 0.00146 0.00146 -1.11563 D34 3.12452 -0.00001 0.00000 0.00152 0.00151 3.12604 D35 -0.55527 -0.00003 0.00000 0.00478 0.00479 -0.55048 D36 1.55269 -0.00002 0.00000 0.00506 0.00506 1.55776 D37 -2.73108 -0.00004 0.00000 0.00473 0.00473 -2.72635 D38 3.00582 0.00000 0.00000 0.00181 0.00181 3.00764 D39 -1.16940 0.00000 0.00000 0.00209 0.00209 -1.16731 D40 0.83001 -0.00001 0.00000 0.00175 0.00176 0.83177 D41 1.21139 0.00003 0.00000 0.00284 0.00284 1.21423 D42 -2.96384 0.00003 0.00000 0.00312 0.00312 -2.96071 D43 -0.96442 0.00002 0.00000 0.00278 0.00278 -0.96164 D44 0.99627 0.00001 0.00000 0.00107 0.00107 0.99734 D45 -3.04322 0.00000 0.00000 0.00023 0.00023 -3.04298 D46 -1.00164 -0.00002 0.00000 0.00023 0.00023 -1.00141 D47 3.11020 0.00001 0.00000 0.00138 0.00138 3.11158 D48 -0.92928 0.00000 0.00000 0.00053 0.00054 -0.92875 D49 1.11230 -0.00002 0.00000 0.00053 0.00054 1.11283 D50 -1.12635 -0.00001 0.00000 0.00045 0.00045 -1.12590 D51 1.11735 -0.00002 0.00000 -0.00039 -0.00039 1.11696 D52 -3.12426 -0.00004 0.00000 -0.00039 -0.00039 -3.12465 D53 0.00335 -0.00002 0.00000 -0.00606 -0.00606 -0.00271 D54 -2.09262 -0.00002 0.00000 -0.00666 -0.00666 -2.09928 D55 2.17162 -0.00001 0.00000 -0.00632 -0.00632 2.16529 D56 2.10000 -0.00001 0.00000 -0.00653 -0.00653 2.09347 D57 0.00403 -0.00002 0.00000 -0.00713 -0.00713 -0.00310 D58 -2.01492 -0.00001 0.00000 -0.00679 -0.00679 -2.02171 D59 -2.16462 -0.00001 0.00000 -0.00627 -0.00627 -2.17089 D60 2.02260 -0.00001 0.00000 -0.00687 -0.00687 2.01572 D61 0.00365 0.00000 0.00000 -0.00653 -0.00653 -0.00289 D62 0.00015 0.00003 0.00000 -0.00119 -0.00119 -0.00104 D63 -1.77374 0.00005 0.00000 0.00288 0.00288 -1.77086 D64 1.91929 0.00005 0.00000 -0.00040 -0.00040 1.91889 D65 1.76932 -0.00001 0.00000 0.00067 0.00067 1.76999 D66 -0.00457 0.00001 0.00000 0.00474 0.00474 0.00017 D67 -2.59472 0.00002 0.00000 0.00146 0.00146 -2.59326 D68 -1.91792 -0.00004 0.00000 -0.00292 -0.00291 -1.92084 D69 2.59137 -0.00002 0.00000 0.00115 0.00115 2.59253 D70 0.00122 -0.00001 0.00000 -0.00212 -0.00212 -0.00090 D71 -2.16163 0.00001 0.00000 0.00418 0.00418 -2.15745 D72 -0.18893 0.00000 0.00000 0.00604 0.00604 -0.18289 D73 2.47121 -0.00002 0.00000 0.00267 0.00267 2.47387 D74 2.16249 -0.00001 0.00000 -0.00415 -0.00415 2.15834 D75 0.18715 0.00000 0.00000 -0.00293 -0.00293 0.18421 D76 -2.46767 0.00001 0.00000 -0.00577 -0.00577 -2.47343 D77 0.30296 0.00004 0.00000 -0.00774 -0.00775 0.29521 D78 2.37910 -0.00002 0.00000 -0.00873 -0.00873 2.37037 D79 -1.78138 -0.00008 0.00000 -0.00909 -0.00909 -1.79047 D80 -0.30234 -0.00003 0.00000 0.00666 0.00666 -0.29568 D81 -2.37781 -0.00001 0.00000 0.00648 0.00648 -2.37133 D82 1.78202 0.00003 0.00000 0.00774 0.00774 1.78976 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.013105 0.001800 NO RMS Displacement 0.002694 0.001200 NO Predicted change in Energy=-1.873267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834332 0.686940 1.528913 2 6 0 0.847735 -0.723388 1.505414 3 1 0 0.412401 -1.281192 2.329712 4 1 0 0.388419 1.208683 2.370952 5 6 0 1.116544 1.369833 0.359438 6 1 0 0.968073 2.447517 0.329647 7 6 0 1.142253 -1.361480 0.314655 8 1 0 1.014307 -2.440185 0.248753 9 6 0 2.104110 0.808239 -0.641818 10 6 0 2.117205 -0.748599 -0.668838 11 1 0 3.104119 1.173058 -0.373323 12 1 0 1.904854 1.217028 -1.640644 13 1 0 3.124157 -1.105427 -0.415960 14 1 0 1.921670 -1.126013 -1.680688 15 6 0 -0.731668 0.698815 -0.827406 16 6 0 -0.719978 -0.685086 -0.849570 17 1 0 -0.429253 1.365582 -1.622636 18 1 0 -0.406433 -1.320857 -1.665586 19 8 0 -1.778859 1.128999 -0.016368 20 8 0 -1.758671 -1.159070 -0.052180 21 6 0 -2.558237 -0.026278 0.259554 22 1 0 -2.823249 -0.045627 1.320657 23 1 0 -3.468730 -0.024198 -0.366104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410587 0.000000 3 H 2.166298 1.086337 0.000000 4 H 1.086316 2.166339 2.490332 0.000000 5 C 1.383350 2.401477 3.377237 2.145302 0.000000 6 H 2.134422 3.384014 4.267587 2.457160 1.088271 7 C 2.401096 1.382683 2.144665 3.376738 2.731801 8 H 3.383801 2.134089 2.456816 4.267283 3.812997 9 C 2.517762 2.921467 4.007193 3.490090 1.514328 10 C 2.921754 2.517849 3.490174 4.007490 2.558599 11 H 3.001124 3.495344 4.535977 3.861002 2.127466 12 H 3.387197 3.844529 4.922626 4.288653 2.155252 13 H 3.498344 3.003287 3.863059 4.539410 3.280040 14 H 3.843259 3.386250 4.287806 4.921122 3.322588 15 C 2.829264 3.155824 3.898296 3.426959 2.296683 16 C 3.155236 2.829336 3.427165 3.897007 3.009519 17 H 3.462581 3.972303 4.830616 4.079454 2.513589 18 H 3.971847 3.461958 4.078538 4.829493 3.695943 19 O 3.067911 3.556143 4.014317 3.225328 2.929607 20 O 3.554050 3.067454 3.225195 4.010962 3.851187 21 C 3.691813 3.693071 3.832109 3.829611 3.932318 22 H 3.736031 3.737595 3.607526 3.604334 4.295281 23 H 4.755329 4.756398 4.889851 4.887645 4.847110 6 7 8 9 10 6 H 0.000000 7 C 3.813007 0.000000 8 H 4.888590 1.088264 0.000000 9 C 2.218458 2.558846 3.540205 0.000000 10 C 3.540146 1.514402 2.218067 1.557128 0.000000 11 H 2.584783 3.278126 4.220168 1.097815 2.180388 12 H 2.504737 3.324674 4.211663 1.097481 2.202996 13 H 4.222326 2.127746 2.583581 2.180281 1.097827 14 H 4.209621 2.155070 2.504615 2.203149 1.097503 15 C 2.699231 3.010099 3.749649 2.843951 3.199411 16 C 3.748769 2.298007 2.700821 3.201352 2.843643 17 H 2.633346 3.695889 4.479936 2.773187 3.444407 18 H 4.480052 2.514246 2.633646 3.447315 2.773037 19 O 3.066570 3.852916 4.539950 3.946077 4.373832 20 O 4.537443 2.931024 3.069402 4.374821 3.946032 21 C 4.308067 3.934391 4.311628 4.821450 4.821143 22 H 4.644565 4.297525 4.648626 5.372082 5.372183 23 H 5.126272 4.849013 5.129588 5.641411 5.640840 11 12 13 14 15 11 H 0.000000 12 H 1.745357 0.000000 13 H 2.278971 2.894883 0.000000 14 H 2.897086 2.343443 1.745260 0.000000 15 C 3.891575 2.807339 4.276910 3.331410 0.000000 16 C 4.278227 3.336702 3.891282 2.804190 1.384127 17 H 3.752674 2.338899 4.493181 3.426114 1.080937 18 H 4.495945 3.432714 3.751405 2.336291 2.210746 19 O 4.896206 4.026880 5.402953 4.642085 1.392641 20 O 5.402655 4.646555 4.896654 4.024679 2.259966 21 C 5.822475 5.007569 5.823271 5.004351 2.245795 22 H 6.283983 5.720014 6.285750 5.717479 3.089187 23 H 6.681004 5.660433 6.681145 5.656725 2.868284 16 17 18 19 20 16 C 0.000000 17 H 2.210744 0.000000 18 H 1.080925 2.686879 0.000000 19 O 2.259725 2.111280 3.256573 0.000000 20 O 1.392614 3.256924 2.111351 2.288438 0.000000 21 C 2.245747 3.164252 3.164231 1.420644 1.421162 22 H 3.089100 4.047926 4.047822 2.063524 2.063435 23 H 2.868126 3.570543 3.570384 2.075534 2.076243 21 22 23 21 C 0.000000 22 H 1.093867 0.000000 23 H 1.104740 1.806175 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 0.811930 0.703297 1.467428 2 6 0 0.813106 -0.707289 1.465631 3 1 0 0.372958 -1.248551 2.298356 4 1 0 0.370561 1.241778 2.301283 5 6 0 1.100046 1.365645 0.287622 6 1 0 0.960922 2.443989 0.241235 7 6 0 1.102077 -1.366154 0.284866 8 1 0 0.964784 -2.444596 0.235552 9 6 0 2.082702 0.780174 -0.704749 10 6 0 2.082300 -0.776951 -0.707814 11 1 0 3.085836 1.140399 -0.441770 12 1 0 1.886991 1.175259 -1.709772 13 1 0 3.086122 -1.138560 -0.449347 14 1 0 1.883496 -1.168178 -1.713762 15 6 0 -0.753920 0.692492 -0.888996 16 6 0 -0.754227 -0.691635 -0.889865 17 1 0 -0.445740 1.344299 -1.694351 18 1 0 -0.446209 -1.342580 -1.695964 19 8 0 -1.797338 1.144164 -0.084807 20 8 0 -1.796986 -1.144275 -0.085412 21 6 0 -2.586701 0.000067 0.208755 22 1 0 -2.851865 -0.000657 1.269996 23 1 0 -3.497144 0.000413 -0.416978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9544833 0.9998016 0.9280409 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3163964327 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001025 -0.000162 -0.000331 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383334 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.000048868 0.000106981 -0.000145817 2 6 -0.000038925 0.000145394 0.000314659 3 1 -0.000004749 0.000005906 -0.000002591 4 1 -0.000005160 0.000004756 -0.000004116 5 6 -0.000080672 -0.000065972 0.000176175 6 1 0.000014508 -0.000005114 -0.000021534 7 6 0.000083535 -0.000177635 -0.000368152 8 1 -0.000014435 -0.000002890 0.000006069 9 6 -0.000013998 -0.000026515 -0.000008004 10 6 0.000025431 0.000007604 0.000015632 11 1 0.000006337 -0.000008104 -0.000002793 12 1 -0.000008680 0.000005889 0.000001148 13 1 -0.000004236 -0.000000254 0.000005531 14 1 0.000002432 0.000008701 -0.000001404 15 6 0.000089016 -0.000251250 -0.000032256 16 6 0.000104526 0.000169788 -0.000050070 17 1 -0.000021409 -0.000004253 -0.000001065 18 1 -0.000003024 -0.000012162 0.000014446 19 8 -0.000011168 0.000138142 0.000060320 20 8 -0.000108496 0.000138095 -0.000024411 21 6 -0.000059059 -0.000161204 0.000102321 22 1 -0.000020691 0.000027267 -0.000010368 23 1 0.000020049 -0.000043170 -0.000023719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368152 RMS 0.000092440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315250 RMS 0.000040181 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 15 16 17 18 19 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03785 -0.00032 0.00211 0.00342 0.00498 Eigenvalues --- 0.01414 0.01528 0.01582 0.01774 0.02491 Eigenvalues --- 0.02622 0.02846 0.03081 0.03583 0.03778 Eigenvalues --- 0.03906 0.04000 0.04274 0.04546 0.04748 Eigenvalues --- 0.05002 0.06228 0.06938 0.07216 0.07423 Eigenvalues --- 0.07726 0.07758 0.08402 0.08628 0.09751 Eigenvalues --- 0.09950 0.10064 0.10294 0.11219 0.11367 Eigenvalues --- 0.11438 0.12852 0.15290 0.18800 0.19181 Eigenvalues --- 0.23613 0.24709 0.24911 0.25598 0.27304 Eigenvalues --- 0.28193 0.30111 0.30258 0.30663 0.31493 Eigenvalues --- 0.31901 0.32663 0.33661 0.34151 0.34789 Eigenvalues --- 0.35530 0.35547 0.36254 0.36410 0.36478 Eigenvalues --- 0.37480 0.37936 0.49853 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D76 1 -0.57476 -0.56111 0.16619 -0.16181 0.14164 R17 D73 D6 D9 D15 1 0.14099 -0.14035 -0.12181 -0.11970 0.11779 RFO step: Lambda0=1.527558288D-09 Lambda=-3.23850849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05949817 RMS(Int)= 0.00228466 Iteration 2 RMS(Cart)= 0.00281483 RMS(Int)= 0.00063090 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00063089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66562 0.00000 0.00000 0.00097 0.00126 2.66689 R2 2.05284 0.00000 0.00000 0.00010 0.00010 2.05294 R3 2.61415 -0.00015 0.00000 -0.00727 -0.00716 2.60699 R4 2.05288 0.00000 0.00000 0.00011 0.00011 2.05299 R5 2.61289 0.00032 0.00000 0.01455 0.01472 2.62761 R6 2.05653 -0.00001 0.00000 -0.00035 -0.00035 2.05618 R7 2.86166 0.00003 0.00000 0.00292 0.00285 2.86451 R8 4.34010 0.00001 0.00000 -0.06812 -0.06814 4.27196 R9 2.05652 0.00000 0.00000 0.00015 0.00015 2.05667 R10 2.86180 -0.00003 0.00000 -0.00320 -0.00324 2.85857 R11 4.34260 0.00000 0.00000 0.07227 0.07220 4.41480 R12 2.94255 -0.00002 0.00000 0.00145 0.00131 2.94385 R13 2.07457 0.00000 0.00000 0.00019 0.00019 2.07476 R14 2.07394 0.00000 0.00000 -0.00129 -0.00129 2.07265 R15 2.07459 0.00000 0.00000 -0.00033 -0.00033 2.07426 R16 2.07398 0.00000 0.00000 0.00143 0.00143 2.07541 R17 2.61562 -0.00015 0.00000 -0.01182 -0.01224 2.60338 R18 2.04267 -0.00001 0.00000 0.00064 0.00064 2.04332 R19 2.63171 0.00014 0.00000 0.01014 0.00996 2.64167 R20 2.04265 0.00000 0.00000 -0.00156 -0.00156 2.04109 R21 2.63166 0.00007 0.00000 -0.00664 -0.00664 2.62502 R22 2.68463 0.00010 0.00000 0.00830 0.00845 2.69308 R23 2.68561 -0.00009 0.00000 -0.00390 -0.00362 2.68199 R24 2.06711 -0.00001 0.00000 0.00113 0.00113 2.06824 R25 2.08766 0.00000 0.00000 -0.00089 -0.00089 2.08676 A1 2.09095 -0.00001 0.00000 0.00027 0.00069 2.09164 A2 2.06865 0.00003 0.00000 -0.00535 -0.00604 2.06261 A3 2.09663 -0.00002 0.00000 0.00537 0.00568 2.10232 A4 2.09085 0.00002 0.00000 -0.00003 0.00032 2.09117 A5 2.06892 -0.00005 0.00000 0.00441 0.00381 2.07272 A6 2.09654 0.00003 0.00000 -0.00555 -0.00525 2.09129 A7 2.07620 -0.00002 0.00000 0.00477 0.00473 2.08093 A8 2.10474 0.00003 0.00000 -0.01799 -0.01957 2.08517 A9 1.69962 0.00003 0.00000 0.02215 0.02269 1.72231 A10 2.02430 -0.00001 0.00000 -0.00403 -0.00340 2.02090 A11 1.73695 0.00001 0.00000 -0.01218 -0.01201 1.72494 A12 1.64564 -0.00003 0.00000 0.03036 0.03005 1.67569 A13 2.07664 0.00001 0.00000 -0.00289 -0.00288 2.07376 A14 2.10557 -0.00003 0.00000 0.01469 0.01318 2.11875 A15 1.69900 -0.00003 0.00000 -0.01444 -0.01390 1.68510 A16 2.02362 0.00001 0.00000 0.00392 0.00458 2.02821 A17 1.73737 0.00001 0.00000 0.01235 0.01262 1.74999 A18 1.64443 0.00001 0.00000 -0.03506 -0.03556 1.60887 A19 1.96898 0.00004 0.00000 0.00403 0.00038 1.96936 A20 1.88504 -0.00002 0.00000 -0.01152 -0.01049 1.87455 A21 1.92326 -0.00001 0.00000 0.00495 0.00616 1.92943 A22 1.90587 0.00000 0.00000 -0.00242 -0.00123 1.90464 A23 1.93707 -0.00002 0.00000 -0.00009 0.00084 1.93792 A24 1.83816 0.00001 0.00000 0.00463 0.00409 1.84225 A25 1.96920 -0.00003 0.00000 -0.00389 -0.00727 1.96192 A26 1.88532 0.00001 0.00000 0.01191 0.01294 1.89826 A27 1.92290 0.00001 0.00000 -0.00605 -0.00499 1.91791 A28 1.90571 0.00001 0.00000 0.00322 0.00447 1.91018 A29 1.93726 0.00000 0.00000 0.00034 0.00107 1.93833 A30 1.83797 0.00000 0.00000 -0.00512 -0.00562 1.83236 A31 1.86879 0.00003 0.00000 0.01883 0.01803 1.88682 A32 1.54561 0.00000 0.00000 0.02222 0.02263 1.56824 A33 1.78638 -0.00002 0.00000 -0.01401 -0.01330 1.77307 A34 2.21755 -0.00002 0.00000 -0.01061 -0.01107 2.20648 A35 1.90130 0.00003 0.00000 0.00465 0.00436 1.90567 A36 2.03563 -0.00001 0.00000 -0.01088 -0.01075 2.02488 A37 1.86818 0.00001 0.00000 -0.01577 -0.01671 1.85147 A38 1.54507 -0.00003 0.00000 -0.02917 -0.02865 1.51642 A39 1.78662 0.00004 0.00000 0.02589 0.02659 1.81322 A40 2.21757 0.00002 0.00000 0.01186 0.01131 2.22888 A41 1.90163 -0.00003 0.00000 0.00227 0.00219 1.90382 A42 2.03580 0.00000 0.00000 -0.00163 -0.00134 2.03446 A43 1.84880 -0.00002 0.00000 0.00408 0.00252 1.85132 A44 1.84828 0.00009 0.00000 0.01313 0.01211 1.86039 A45 1.87228 -0.00006 0.00000 0.00189 0.00116 1.87344 A46 1.91315 0.00001 0.00000 -0.00237 -0.00218 1.91096 A47 1.91837 0.00003 0.00000 0.00355 0.00373 1.92210 A48 1.91239 0.00006 0.00000 0.00616 0.00618 1.91857 A49 1.91874 -0.00005 0.00000 -0.00637 -0.00602 1.91271 A50 1.92809 0.00000 0.00000 -0.00271 -0.00271 1.92538 D1 -0.00042 0.00001 0.00000 -0.01506 -0.01503 -0.01545 D2 2.89459 -0.00001 0.00000 -0.02113 -0.02081 2.87378 D3 -2.89507 0.00001 0.00000 -0.01712 -0.01733 -2.91239 D4 -0.00006 -0.00001 0.00000 -0.02320 -0.02311 -0.02317 D5 2.98807 0.00001 0.00000 0.01917 0.01967 3.00774 D6 -0.58384 0.00000 0.00000 -0.02688 -0.02603 -0.60987 D7 1.15189 -0.00002 0.00000 0.01868 0.01851 1.17040 D8 0.09425 0.00001 0.00000 0.01785 0.01810 0.11235 D9 2.80553 0.00000 0.00000 -0.02821 -0.02760 2.77793 D10 -1.74193 -0.00001 0.00000 0.01736 0.01694 -1.72499 D11 -2.98802 0.00002 0.00000 0.02217 0.02165 -2.96637 D12 0.58250 0.00001 0.00000 -0.02004 -0.02084 0.56166 D13 -1.15160 0.00002 0.00000 0.02711 0.02726 -1.12434 D14 -0.09383 0.00000 0.00000 0.01689 0.01667 -0.07716 D15 -2.80650 0.00000 0.00000 -0.02533 -0.02581 -2.83231 D16 1.74259 0.00000 0.00000 0.02182 0.02228 1.76487 D17 0.55465 0.00003 0.00000 0.12607 0.12604 0.68069 D18 -1.55346 0.00002 0.00000 0.13444 0.13444 -1.41902 D19 2.73039 0.00002 0.00000 0.13271 0.13219 2.86258 D20 -3.00506 0.00002 0.00000 0.08353 0.08396 -2.92111 D21 1.17001 0.00001 0.00000 0.09190 0.09236 1.26237 D22 -0.82932 0.00001 0.00000 0.09017 0.09010 -0.73922 D23 -1.21138 0.00001 0.00000 0.08472 0.08527 -1.12611 D24 2.96370 0.00000 0.00000 0.09310 0.09367 3.05736 D25 0.96437 0.00001 0.00000 0.09137 0.09141 1.05578 D26 -0.99521 -0.00004 0.00000 0.04336 0.04356 -0.95164 D27 3.04481 -0.00002 0.00000 0.04241 0.04230 3.08711 D28 1.00330 0.00000 0.00000 0.04958 0.04933 1.05263 D29 -3.10905 -0.00003 0.00000 0.03538 0.03554 -3.07351 D30 0.93097 -0.00001 0.00000 0.03442 0.03428 0.96525 D31 -1.11054 0.00000 0.00000 0.04159 0.04131 -1.06924 D32 1.12753 -0.00001 0.00000 0.03471 0.03440 1.16193 D33 -1.11563 0.00001 0.00000 0.03375 0.03314 -1.08250 D34 3.12604 0.00002 0.00000 0.04092 0.04017 -3.11698 D35 -0.55048 0.00000 0.00000 0.11925 0.11902 -0.43146 D36 1.55776 0.00001 0.00000 0.12899 0.12889 1.68665 D37 -2.72635 0.00002 0.00000 0.12631 0.12670 -2.59966 D38 3.00764 -0.00001 0.00000 0.07996 0.07941 3.08705 D39 -1.16731 0.00000 0.00000 0.08970 0.08928 -1.07803 D40 0.83177 0.00001 0.00000 0.08702 0.08708 0.91885 D41 1.21423 -0.00003 0.00000 0.08338 0.08272 1.29695 D42 -2.96071 -0.00002 0.00000 0.09312 0.09259 -2.86813 D43 -0.96164 -0.00001 0.00000 0.09044 0.09039 -0.87125 D44 0.99734 -0.00002 0.00000 0.03980 0.03950 1.03684 D45 -3.04298 -0.00001 0.00000 0.03829 0.03842 -3.00456 D46 -1.00141 -0.00001 0.00000 0.03197 0.03207 -0.96933 D47 3.11158 -0.00001 0.00000 0.03593 0.03576 -3.13585 D48 -0.92875 0.00000 0.00000 0.03443 0.03468 -0.89407 D49 1.11283 0.00000 0.00000 0.02810 0.02833 1.14116 D50 -1.12590 0.00001 0.00000 0.03409 0.03439 -1.09152 D51 1.11696 0.00002 0.00000 0.03259 0.03331 1.15027 D52 -3.12465 0.00002 0.00000 0.02626 0.02696 -3.09769 D53 -0.00271 0.00002 0.00000 -0.15657 -0.15645 -0.15917 D54 -2.09928 0.00001 0.00000 -0.17132 -0.17116 -2.27045 D55 2.16529 0.00000 0.00000 -0.16721 -0.16761 1.99768 D56 2.09347 0.00002 0.00000 -0.17018 -0.17026 1.92321 D57 -0.00310 0.00001 0.00000 -0.18493 -0.18497 -0.18807 D58 -2.02171 0.00001 0.00000 -0.18082 -0.18142 -2.20312 D59 -2.17089 0.00002 0.00000 -0.16605 -0.16554 -2.33643 D60 2.01572 0.00001 0.00000 -0.18079 -0.18025 1.83547 D61 -0.00289 0.00000 0.00000 -0.17669 -0.17670 -0.17958 D62 -0.00104 -0.00003 0.00000 -0.05508 -0.05507 -0.05612 D63 -1.77086 -0.00001 0.00000 -0.00848 -0.00799 -1.77885 D64 1.91889 0.00001 0.00000 -0.03182 -0.03158 1.88732 D65 1.76999 -0.00002 0.00000 -0.01464 -0.01508 1.75491 D66 0.00017 0.00001 0.00000 0.03196 0.03200 0.03217 D67 -2.59326 0.00002 0.00000 0.00862 0.00842 -2.58484 D68 -1.92084 -0.00003 0.00000 -0.05005 -0.05042 -1.97126 D69 2.59253 -0.00001 0.00000 -0.00346 -0.00334 2.58919 D70 -0.00090 0.00001 0.00000 -0.02679 -0.02693 -0.02783 D71 -2.15745 -0.00002 0.00000 0.05003 0.05081 -2.10664 D72 -0.18289 0.00001 0.00000 0.06646 0.06652 -0.11637 D73 2.47387 -0.00001 0.00000 0.03464 0.03452 2.50840 D74 2.15834 0.00002 0.00000 -0.02759 -0.02833 2.13001 D75 0.18421 0.00000 0.00000 -0.02280 -0.02289 0.16132 D76 -2.47343 0.00001 0.00000 -0.04802 -0.04786 -2.52130 D77 0.29521 -0.00003 0.00000 -0.08196 -0.08159 0.21362 D78 2.37037 0.00002 0.00000 -0.07480 -0.07473 2.29564 D79 -1.79047 0.00005 0.00000 -0.07741 -0.07712 -1.86759 D80 -0.29568 0.00001 0.00000 0.06433 0.06434 -0.23134 D81 -2.37133 0.00000 0.00000 0.06267 0.06286 -2.30847 D82 1.78976 -0.00001 0.00000 0.06614 0.06612 1.85589 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.298935 0.001800 NO RMS Displacement 0.059480 0.001200 NO Predicted change in Energy=-9.429375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796911 0.685599 1.521672 2 6 0 0.869606 -0.723753 1.512385 3 1 0 0.460854 -1.291207 2.343753 4 1 0 0.319787 1.196827 2.353054 5 6 0 1.067410 1.359627 0.348766 6 1 0 0.895223 2.432936 0.300937 7 6 0 1.181467 -1.369700 0.321205 8 1 0 1.077081 -2.451733 0.268259 9 6 0 2.121305 0.818017 -0.596600 10 6 0 2.097224 -0.736010 -0.702539 11 1 0 3.099999 1.137485 -0.215134 12 1 0 2.025718 1.281580 -1.586012 13 1 0 3.112407 -1.127860 -0.558660 14 1 0 1.808829 -1.058307 -1.712059 15 6 0 -0.713072 0.668246 -0.860489 16 6 0 -0.729991 -0.709248 -0.848423 17 1 0 -0.397965 1.299255 -1.680058 18 1 0 -0.410803 -1.380697 -1.631936 19 8 0 -1.777798 1.147530 -0.091851 20 8 0 -1.778080 -1.143505 -0.046845 21 6 0 -2.549549 0.005112 0.269035 22 1 0 -2.758703 0.030156 1.343038 23 1 0 -3.492759 -0.013060 -0.304928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411256 0.000000 3 H 2.167144 1.086395 0.000000 4 H 1.086369 2.167407 2.492047 0.000000 5 C 1.379562 2.394495 3.372655 2.145370 0.000000 6 H 2.133786 3.381264 4.269779 2.463793 1.088084 7 C 2.411070 1.390473 2.148521 3.384961 2.731848 8 H 3.390043 2.139349 2.456467 4.269878 3.812223 9 C 2.501726 2.896830 3.981407 3.476985 1.515834 10 C 2.942601 2.532407 3.502263 4.028870 2.560753 11 H 2.919745 3.379820 4.405852 3.785326 2.121025 12 H 3.394534 3.867560 4.950867 4.293440 2.160512 13 H 3.602490 3.079397 3.934643 4.656283 3.345598 14 H 3.810801 3.375071 4.280291 4.881395 3.262377 15 C 2.820468 3.173809 3.935063 3.416585 2.260624 16 C 3.145532 2.851725 3.456410 3.870995 2.990678 17 H 3.472085 3.986350 4.862007 4.097761 2.503417 18 H 3.958964 3.458002 4.071105 4.801826 3.690213 19 O 3.073429 3.617184 4.109886 3.221778 2.886926 20 O 3.526534 3.101230 3.278658 3.954454 3.810379 21 C 3.637438 3.710497 3.879101 3.741177 3.863090 22 H 3.619932 3.709674 3.621184 3.443596 4.170757 23 H 4.714431 4.778906 4.927497 4.802520 4.806946 6 7 8 9 10 6 H 0.000000 7 C 3.813448 0.000000 8 H 4.888162 1.088345 0.000000 9 C 2.217389 2.551817 3.539725 0.000000 10 C 3.534684 1.512689 2.219650 1.557820 0.000000 11 H 2.608747 3.202250 4.148296 1.097915 2.180162 12 H 2.482784 3.373355 4.275027 1.096797 2.203703 13 H 4.281831 2.135691 2.564953 2.184070 1.097653 14 H 4.132263 2.150514 2.529576 2.205103 1.098262 15 C 2.655118 3.023062 3.770012 2.850572 3.145576 16 C 3.719632 2.336214 2.747498 3.244355 2.831103 17 H 2.623338 3.690932 4.476786 2.784276 3.365088 18 H 4.470514 2.519961 2.640390 3.509678 2.751291 19 O 2.991921 3.906957 4.608114 3.945423 4.351605 20 O 4.478663 2.990910 3.156374 4.399432 3.951452 21 C 4.214475 3.976595 4.380472 4.819442 4.804760 22 H 4.495609 4.304495 4.693417 5.310123 5.324606 23 H 5.060074 4.907230 5.211441 5.682735 5.650546 11 12 13 14 15 11 H 0.000000 12 H 1.747613 0.000000 13 H 2.291278 2.835797 0.000000 14 H 2.954557 2.353295 1.741977 0.000000 15 C 3.895662 2.898884 4.236907 3.172718 0.000000 16 C 4.298872 3.478701 3.875979 2.704314 1.377650 17 H 3.795777 2.425571 4.412610 3.229405 1.081276 18 H 4.546900 3.609219 3.691728 2.244353 2.210128 19 O 4.879366 4.088670 5.413817 4.511616 1.397913 20 O 5.387661 4.766440 4.917221 3.955517 2.253597 21 C 5.782222 5.099376 5.833219 4.904187 2.255708 22 H 6.162668 5.747702 6.279123 5.601849 3.073646 23 H 6.693002 5.811270 6.703385 5.583851 2.915388 16 17 18 19 20 16 C 0.000000 17 H 2.199077 0.000000 18 H 1.080101 2.680415 0.000000 19 O 2.262283 2.109351 3.260746 0.000000 20 O 1.389100 3.246410 2.106708 2.291476 0.000000 21 C 2.251625 3.178535 3.179369 1.425116 1.419248 22 H 3.076507 4.040150 4.043960 2.066303 2.066609 23 H 2.900509 3.631928 3.623511 2.081696 2.069937 21 22 23 21 C 0.000000 22 H 1.094466 0.000000 23 H 1.104268 1.804577 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 0.777241 0.683258 1.475048 2 6 0 0.851990 -0.725965 1.462922 3 1 0 0.448290 -1.295483 2.295345 4 1 0 0.303561 1.192316 2.309725 5 6 0 1.040806 1.359739 0.301977 6 1 0 0.866778 2.432870 0.256900 7 6 0 1.158792 -1.369361 0.269050 8 1 0 1.055754 -2.451456 0.214733 9 6 0 2.090718 0.821364 -0.649648 10 6 0 2.068420 -0.732510 -0.758191 11 1 0 3.070849 1.141633 -0.272569 12 1 0 1.989442 1.286511 -1.637750 13 1 0 3.084899 -1.123088 -0.620128 14 1 0 1.775409 -1.053475 -1.766806 15 6 0 -0.744730 0.667802 -0.899484 16 6 0 -0.759533 -0.709735 -0.889750 17 1 0 -0.434708 1.300714 -1.719525 18 1 0 -0.443307 -1.379334 -1.676042 19 8 0 -1.806273 1.144144 -0.124640 20 8 0 -1.802910 -1.146963 -0.083653 21 6 0 -2.574486 -0.000059 0.238133 22 1 0 -2.778249 0.022794 1.313221 23 1 0 -3.520556 -0.018643 -0.331091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9500378 0.9992020 0.9290868 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1726152516 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= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.006094 -0.000617 -0.004916 Ang= -0.90 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=329173426. 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) = -500.507997504 A.U. after 12 cycles NFock= 12 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 -0.001087227 -0.002690220 0.003243148 2 6 0.001179519 -0.002877197 -0.005984166 3 1 0.000057947 -0.000128943 -0.000024055 4 1 0.000001592 -0.000121585 0.000050863 5 6 0.002377483 0.002450166 -0.003429045 6 1 -0.000371341 0.000049810 0.000316512 7 6 -0.002192769 0.003077727 0.006348740 8 1 0.000188313 0.000075314 -0.000064979 9 6 0.000175769 -0.000836488 -0.000172037 10 6 -0.000190022 0.001008377 -0.000374463 11 1 0.000084468 -0.000116997 -0.000178483 12 1 -0.000229805 -0.000409647 -0.000145411 13 1 0.000211424 0.000475620 0.000482073 14 1 0.000355588 -0.000007437 -0.000177052 15 6 -0.001193834 0.006322150 -0.000190346 16 6 -0.001270496 -0.004288959 0.001051817 17 1 0.000109766 0.000134451 0.000112110 18 1 -0.000099497 0.000051215 -0.000021656 19 8 0.000073545 -0.002810176 -0.000658077 20 8 0.001265762 -0.002349138 0.000928405 21 6 0.000415885 0.002744583 -0.001250498 22 1 0.000117006 -0.000526943 0.000064703 23 1 0.000020925 0.000774317 0.000071899 ------------------------------------------------------------------- Cartesian Forces: Max 0.006348740 RMS 0.001844466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006163091 RMS 0.000809161 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 14 16 19 20 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03795 -0.00027 0.00093 0.00348 0.00495 Eigenvalues --- 0.01415 0.01528 0.01603 0.01770 0.02489 Eigenvalues --- 0.02612 0.02836 0.03081 0.03579 0.03776 Eigenvalues --- 0.03910 0.03999 0.04276 0.04550 0.04752 Eigenvalues --- 0.05001 0.06233 0.06935 0.07216 0.07410 Eigenvalues --- 0.07723 0.07761 0.08391 0.08619 0.09726 Eigenvalues --- 0.09982 0.10063 0.10290 0.11255 0.11370 Eigenvalues --- 0.11442 0.12874 0.15295 0.18771 0.19211 Eigenvalues --- 0.23911 0.24702 0.25015 0.25665 0.27287 Eigenvalues --- 0.28468 0.30247 0.30288 0.30664 0.31491 Eigenvalues --- 0.31928 0.32655 0.33662 0.34310 0.34791 Eigenvalues --- 0.35533 0.35568 0.36265 0.36424 0.36491 Eigenvalues --- 0.37562 0.38023 0.49847 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D73 1 -0.57093 -0.56556 0.16720 -0.16024 -0.14363 R17 D76 D6 D15 D9 1 0.13908 0.13814 -0.12086 0.11926 -0.11913 RFO step: Lambda0=5.212158767D-08 Lambda=-7.03578819D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06669832 RMS(Int)= 0.01113054 Iteration 2 RMS(Cart)= 0.01553041 RMS(Int)= 0.00190878 Iteration 3 RMS(Cart)= 0.00031661 RMS(Int)= 0.00188817 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00188817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66689 -0.00018 0.00000 0.00236 0.00218 2.66907 R2 2.05294 -0.00002 0.00000 -0.00113 -0.00113 2.05181 R3 2.60699 0.00357 0.00000 0.02814 0.02806 2.63506 R4 2.05299 0.00003 0.00000 0.00044 0.00044 2.05343 R5 2.62761 -0.00616 0.00000 -0.03381 -0.03391 2.59371 R6 2.05618 0.00009 0.00000 0.00048 0.00048 2.05667 R7 2.86451 -0.00012 0.00000 -0.00349 -0.00313 2.86138 R8 4.27196 0.00009 0.00000 -0.03334 -0.03332 4.23864 R9 2.05667 -0.00009 0.00000 -0.00008 -0.00008 2.05660 R10 2.85857 0.00117 0.00000 0.00446 0.00481 2.86338 R11 4.41480 -0.00007 0.00000 0.02640 0.02596 4.44077 R12 2.94385 -0.00094 0.00000 -0.00670 -0.00582 2.93804 R13 2.07476 -0.00002 0.00000 -0.00023 -0.00023 2.07453 R14 2.07265 -0.00002 0.00000 -0.00080 -0.00080 2.07185 R15 2.07426 0.00009 0.00000 0.00076 0.00076 2.07502 R16 2.07541 0.00007 0.00000 0.00022 0.00022 2.07564 R17 2.60338 0.00402 0.00000 0.03005 0.02945 2.63284 R18 2.04332 0.00003 0.00000 0.00122 0.00122 2.04453 R19 2.64167 -0.00208 0.00000 -0.00205 -0.00131 2.64036 R20 2.04109 -0.00005 0.00000 0.00145 0.00145 2.04255 R21 2.62502 -0.00035 0.00000 0.00166 0.00105 2.62607 R22 2.69308 -0.00147 0.00000 -0.02362 -0.02310 2.66998 R23 2.68199 0.00177 0.00000 0.01409 0.01334 2.69533 R24 2.06824 0.00003 0.00000 -0.00440 -0.00440 2.06384 R25 2.08676 -0.00007 0.00000 0.00429 0.00429 2.09106 A1 2.09164 0.00017 0.00000 0.00102 0.00090 2.09254 A2 2.06261 -0.00057 0.00000 -0.00395 -0.00391 2.05871 A3 2.10232 0.00041 0.00000 0.00114 0.00111 2.10342 A4 2.09117 -0.00036 0.00000 -0.00300 -0.00310 2.08807 A5 2.07272 0.00116 0.00000 0.00303 0.00303 2.07575 A6 2.09129 -0.00071 0.00000 0.00028 0.00031 2.09160 A7 2.08093 0.00043 0.00000 -0.01124 -0.01144 2.06948 A8 2.08517 -0.00083 0.00000 -0.01434 -0.01480 2.07037 A9 1.72231 -0.00059 0.00000 0.00104 0.00161 1.72392 A10 2.02090 0.00050 0.00000 0.01719 0.01769 2.03859 A11 1.72494 -0.00035 0.00000 -0.00377 -0.00380 1.72114 A12 1.67569 0.00076 0.00000 0.02157 0.02087 1.69656 A13 2.07376 -0.00033 0.00000 0.00737 0.00708 2.08084 A14 2.11875 0.00027 0.00000 0.01236 0.01192 2.13067 A15 1.68510 0.00042 0.00000 -0.01904 -0.01894 1.66617 A16 2.02821 -0.00003 0.00000 -0.01198 -0.01144 2.01677 A17 1.74999 -0.00025 0.00000 0.00024 0.00071 1.75070 A18 1.60887 0.00007 0.00000 -0.00127 -0.00185 1.60702 A19 1.96936 -0.00049 0.00000 -0.00820 -0.00912 1.96024 A20 1.87455 0.00034 0.00000 -0.00256 -0.00232 1.87224 A21 1.92943 0.00023 0.00000 0.01025 0.01054 1.93996 A22 1.90464 -0.00031 0.00000 0.00064 0.00071 1.90535 A23 1.93792 0.00025 0.00000 -0.00262 -0.00216 1.93575 A24 1.84225 0.00001 0.00000 0.00313 0.00299 1.84524 A25 1.96192 0.00064 0.00000 0.00331 0.00228 1.96420 A26 1.89826 -0.00022 0.00000 0.00111 0.00143 1.89968 A27 1.91791 0.00008 0.00000 -0.00223 -0.00191 1.91599 A28 1.91018 -0.00052 0.00000 -0.00549 -0.00523 1.90495 A29 1.93833 -0.00021 0.00000 0.00460 0.00496 1.94329 A30 1.83236 0.00019 0.00000 -0.00176 -0.00191 1.83044 A31 1.88682 -0.00076 0.00000 0.00426 0.00336 1.89017 A32 1.56824 -0.00004 0.00000 0.01553 0.01554 1.58378 A33 1.77307 0.00093 0.00000 -0.02730 -0.02418 1.74889 A34 2.20648 0.00057 0.00000 0.00338 0.00409 2.21057 A35 1.90567 -0.00080 0.00000 -0.01537 -0.01868 1.88699 A36 2.02488 0.00026 0.00000 0.01556 0.01706 2.04194 A37 1.85147 -0.00022 0.00000 -0.01413 -0.01422 1.83725 A38 1.51642 0.00034 0.00000 0.00243 0.00243 1.51885 A39 1.81322 -0.00020 0.00000 -0.00578 -0.00415 1.80906 A40 2.22888 -0.00029 0.00000 -0.00129 -0.00069 2.22819 A41 1.90382 0.00032 0.00000 -0.00542 -0.00885 1.89497 A42 2.03446 -0.00002 0.00000 0.01636 0.01846 2.05292 A43 1.85132 0.00078 0.00000 -0.00885 -0.02023 1.83109 A44 1.86039 -0.00151 0.00000 -0.03181 -0.04472 1.81566 A45 1.87344 0.00112 0.00000 -0.00806 -0.01829 1.85515 A46 1.91096 -0.00001 0.00000 0.01222 0.01509 1.92605 A47 1.92210 -0.00079 0.00000 -0.00545 -0.00336 1.91874 A48 1.91857 -0.00101 0.00000 -0.01665 -0.01427 1.90429 A49 1.91271 0.00065 0.00000 0.00994 0.01266 1.92537 A50 1.92538 0.00005 0.00000 0.00748 0.00735 1.93272 D1 -0.01545 -0.00012 0.00000 -0.01300 -0.01294 -0.02839 D2 2.87378 0.00020 0.00000 -0.01155 -0.01187 2.86190 D3 -2.91239 -0.00023 0.00000 -0.00506 -0.00468 -2.91708 D4 -0.02317 0.00008 0.00000 -0.00362 -0.00361 -0.02678 D5 3.00774 -0.00022 0.00000 0.00174 0.00124 3.00898 D6 -0.60987 0.00013 0.00000 -0.01310 -0.01312 -0.62298 D7 1.17040 0.00044 0.00000 0.00906 0.00827 1.17867 D8 0.11235 -0.00029 0.00000 0.00975 0.00959 0.12194 D9 2.77793 0.00006 0.00000 -0.00509 -0.00477 2.77316 D10 -1.72499 0.00036 0.00000 0.01707 0.01662 -1.70837 D11 -2.96637 -0.00046 0.00000 -0.00105 -0.00047 -2.96684 D12 0.56166 -0.00020 0.00000 -0.02140 -0.02135 0.54031 D13 -1.12434 -0.00059 0.00000 -0.01024 -0.00923 -1.13357 D14 -0.07716 -0.00009 0.00000 -0.00009 0.00010 -0.07707 D15 -2.83231 0.00017 0.00000 -0.02043 -0.02078 -2.85310 D16 1.76487 -0.00022 0.00000 -0.00928 -0.00866 1.75621 D17 0.68069 -0.00080 0.00000 0.05262 0.05238 0.73308 D18 -1.41902 -0.00035 0.00000 0.05854 0.05852 -1.36050 D19 2.86258 -0.00066 0.00000 0.05095 0.05079 2.91337 D20 -2.92111 -0.00046 0.00000 0.03112 0.03078 -2.89033 D21 1.26237 -0.00001 0.00000 0.03704 0.03692 1.29929 D22 -0.73922 -0.00032 0.00000 0.02945 0.02919 -0.71003 D23 -1.12611 -0.00036 0.00000 0.04182 0.04176 -1.08435 D24 3.05736 0.00010 0.00000 0.04774 0.04790 3.10526 D25 1.05578 -0.00022 0.00000 0.04014 0.04016 1.09594 D26 -0.95164 0.00076 0.00000 0.05269 0.05333 -0.89831 D27 3.08711 0.00035 0.00000 0.04147 0.04133 3.12844 D28 1.05263 0.00001 0.00000 0.02468 0.02299 1.07562 D29 -3.07351 0.00057 0.00000 0.06522 0.06591 -3.00759 D30 0.96525 0.00016 0.00000 0.05400 0.05392 1.01916 D31 -1.06924 -0.00018 0.00000 0.03722 0.03557 -1.03366 D32 1.16193 -0.00004 0.00000 0.04330 0.04352 1.20545 D33 -1.08250 -0.00045 0.00000 0.03207 0.03152 -1.05098 D34 -3.11698 -0.00080 0.00000 0.01529 0.01318 -3.10380 D35 -0.43146 -0.00018 0.00000 0.05986 0.06011 -0.37135 D36 1.68665 -0.00056 0.00000 0.05585 0.05597 1.74262 D37 -2.59966 -0.00042 0.00000 0.05317 0.05345 -2.54621 D38 3.08705 0.00015 0.00000 0.03613 0.03628 3.12333 D39 -1.07803 -0.00024 0.00000 0.03212 0.03214 -1.04588 D40 0.91885 -0.00010 0.00000 0.02944 0.02962 0.94847 D41 1.29695 0.00040 0.00000 0.03829 0.03808 1.33504 D42 -2.86813 0.00001 0.00000 0.03428 0.03395 -2.83418 D43 -0.87125 0.00016 0.00000 0.03160 0.03143 -0.83982 D44 1.03684 0.00057 0.00000 0.06223 0.06147 1.09831 D45 -3.00456 0.00034 0.00000 0.05941 0.05932 -2.94524 D46 -0.96933 0.00039 0.00000 0.07654 0.07870 -0.89064 D47 -3.13585 0.00028 0.00000 0.06466 0.06381 -3.07204 D48 -0.89407 0.00005 0.00000 0.06185 0.06167 -0.83240 D49 1.14116 0.00010 0.00000 0.07897 0.08104 1.22220 D50 -1.09152 0.00023 0.00000 0.05213 0.05177 -1.03974 D51 1.15027 0.00000 0.00000 0.04931 0.04962 1.19989 D52 -3.09769 0.00005 0.00000 0.06643 0.06900 -3.02869 D53 -0.15917 -0.00012 0.00000 -0.07677 -0.07672 -0.23589 D54 -2.27045 0.00009 0.00000 -0.07656 -0.07640 -2.34684 D55 1.99768 0.00029 0.00000 -0.07380 -0.07379 1.92389 D56 1.92321 -0.00022 0.00000 -0.08475 -0.08487 1.83834 D57 -0.18807 -0.00001 0.00000 -0.08454 -0.08455 -0.27262 D58 -2.20312 0.00019 0.00000 -0.08178 -0.08195 -2.28507 D59 -2.33643 -0.00025 0.00000 -0.08207 -0.08206 -2.41850 D60 1.83547 -0.00004 0.00000 -0.08186 -0.08174 1.75373 D61 -0.17958 0.00016 0.00000 -0.07910 -0.07914 -0.25872 D62 -0.05612 0.00048 0.00000 -0.05397 -0.05385 -0.10997 D63 -1.77885 0.00033 0.00000 -0.04500 -0.04510 -1.82395 D64 1.88732 0.00029 0.00000 -0.06985 -0.06912 1.81820 D65 1.75491 0.00009 0.00000 -0.02773 -0.02779 1.72712 D66 0.03217 -0.00006 0.00000 -0.01876 -0.01904 0.01313 D67 -2.58484 -0.00011 0.00000 -0.04361 -0.04306 -2.62790 D68 -1.97126 0.00016 0.00000 -0.01714 -0.01894 -1.99020 D69 2.58919 0.00000 0.00000 -0.00817 -0.01018 2.57900 D70 -0.02783 -0.00004 0.00000 -0.03302 -0.03420 -0.06203 D71 -2.10664 0.00047 0.00000 -0.11929 -0.11799 -2.22463 D72 -0.11637 -0.00025 0.00000 -0.13323 -0.13189 -0.24825 D73 2.50840 -0.00002 0.00000 -0.12703 -0.12734 2.38105 D74 2.13001 -0.00020 0.00000 0.16249 0.15908 2.28909 D75 0.16132 0.00002 0.00000 0.18355 0.18068 0.34200 D76 -2.52130 0.00009 0.00000 0.16686 0.16484 -2.35646 D77 0.21362 0.00052 0.00000 0.24644 0.24683 0.46046 D78 2.29564 -0.00004 0.00000 0.22861 0.22739 2.52303 D79 -1.86759 -0.00049 0.00000 0.24233 0.24426 -1.62332 D80 -0.23134 -0.00030 0.00000 -0.26548 -0.26438 -0.49572 D81 -2.30847 -0.00039 0.00000 -0.26613 -0.26414 -2.57261 D82 1.85589 -0.00022 0.00000 -0.27117 -0.27216 1.58373 Item Value Threshold Converged? Maximum Force 0.006163 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.457550 0.001800 NO RMS Displacement 0.076905 0.001200 NO Predicted change in Energy=-5.528052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827224 0.665808 1.531654 2 6 0 0.930474 -0.742682 1.511555 3 1 0 0.551876 -1.321242 2.349823 4 1 0 0.347465 1.161316 2.370226 5 6 0 1.065630 1.355731 0.343567 6 1 0 0.867688 2.425516 0.314153 7 6 0 1.226826 -1.369893 0.327231 8 1 0 1.146917 -2.453495 0.265340 9 6 0 2.129061 0.831976 -0.598523 10 6 0 2.084439 -0.715936 -0.737089 11 1 0 3.102969 1.129227 -0.188282 12 1 0 2.060349 1.314888 -1.580414 13 1 0 3.105309 -1.113650 -0.663778 14 1 0 1.734933 -1.018168 -1.733554 15 6 0 -0.715699 0.652251 -0.823907 16 6 0 -0.757206 -0.739021 -0.762672 17 1 0 -0.414691 1.252778 -1.672031 18 1 0 -0.488529 -1.442567 -1.537987 19 8 0 -1.747853 1.153221 -0.026472 20 8 0 -1.754773 -1.113259 0.129487 21 6 0 -2.584545 0.042880 0.225240 22 1 0 -3.000828 0.101681 1.233217 23 1 0 -3.391936 -0.000070 -0.530211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412412 0.000000 3 H 2.166468 1.086629 0.000000 4 H 1.085772 2.168507 2.491043 0.000000 5 C 1.394412 2.405369 3.384552 2.158913 0.000000 6 H 2.140215 3.387505 4.275732 2.469062 1.088341 7 C 2.398832 1.372531 2.132792 3.369588 2.730436 8 H 3.381686 2.127623 2.445636 4.258700 3.810896 9 C 2.502008 2.892851 3.977010 3.477933 1.514179 10 C 2.938878 2.527598 3.499167 4.024495 2.549038 11 H 2.889975 3.333650 4.353717 3.760292 2.117763 12 H 3.409820 3.882072 4.967035 4.308725 2.166296 13 H 3.629884 3.098321 3.955364 4.688960 3.357510 14 H 3.784348 3.354665 4.262093 4.849353 3.224561 15 C 2.815930 3.179639 3.946388 3.404695 2.242991 16 C 3.122162 2.832029 3.426412 3.827091 2.989060 17 H 3.485755 3.990808 4.871872 4.114497 2.502915 18 H 3.949576 3.435567 4.026441 4.770034 3.712968 19 O 3.048992 3.624005 4.130193 3.183486 2.844930 20 O 3.434802 3.042695 3.208392 3.822827 3.754519 21 C 3.706067 3.824536 4.026390 3.801125 3.880897 22 H 3.880888 4.030578 3.986631 3.691434 4.347436 23 H 4.742994 4.837718 5.059026 4.872830 4.740420 6 7 8 9 10 6 H 0.000000 7 C 3.812385 0.000000 8 H 4.887238 1.088305 0.000000 9 C 2.227871 2.553288 3.536267 0.000000 10 C 3.529068 1.515235 2.214254 1.554743 0.000000 11 H 2.632355 3.167218 4.107044 1.097794 2.177893 12 H 2.499064 3.397340 4.294400 1.096374 2.199096 13 H 4.299883 2.139266 2.548283 2.177792 1.098055 14 H 4.099290 2.151446 2.530119 2.206052 1.098380 15 C 2.635671 3.031103 3.781726 2.859328 3.117731 16 C 3.716736 2.349952 2.760781 3.290215 2.841854 17 H 2.639079 3.683752 4.464133 2.792878 3.315962 18 H 4.497979 2.535106 2.636029 3.592759 2.790984 19 O 2.928449 3.916621 4.633923 3.932036 4.322637 20 O 4.408439 2.999149 3.199139 4.404328 3.955802 21 C 4.195566 4.066064 4.489688 4.849675 4.827141 22 H 4.605465 4.567209 4.966840 5.495850 5.514576 23 H 4.974014 4.893320 5.220477 5.583760 5.526839 11 12 13 14 15 11 H 0.000000 12 H 1.749159 0.000000 13 H 2.292727 2.798206 0.000000 14 H 2.978370 2.360614 1.741111 0.000000 15 C 3.900481 2.952598 4.212380 3.102153 0.000000 16 C 4.326803 3.581321 3.881900 2.689107 1.393237 17 H 3.819778 2.477514 4.359696 3.127597 1.081921 18 H 4.618948 3.755281 3.713233 2.272035 2.224810 19 O 4.853580 4.116221 5.394260 4.445094 1.397217 20 O 5.359793 4.834751 4.924395 3.957021 2.259571 21 C 5.805082 5.143290 5.873870 4.860102 2.228145 22 H 6.350815 5.916410 6.508497 5.699406 3.123572 23 H 6.601214 5.706089 6.593337 5.363706 2.770203 16 17 18 19 20 16 C 0.000000 17 H 2.216193 0.000000 18 H 1.080869 2.699686 0.000000 19 O 2.259192 2.120165 3.257098 0.000000 20 O 1.389655 3.261812 2.119502 2.271850 0.000000 21 C 2.219573 3.125981 3.115896 1.412894 1.426306 22 H 3.118363 4.056303 4.046717 2.064582 2.060814 23 H 2.746249 3.425985 3.395023 2.070469 2.086790 21 22 23 21 C 0.000000 22 H 1.092139 0.000000 23 H 1.106540 1.809142 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 0.776730 0.569727 1.510901 2 6 0 0.893916 -0.833152 1.396422 3 1 0 0.515674 -1.470588 2.191009 4 1 0 0.286798 1.002887 2.377641 5 6 0 1.015926 1.340610 0.373839 6 1 0 0.807692 2.408036 0.415373 7 6 0 1.203949 -1.376044 0.174542 8 1 0 1.135068 -2.453680 0.039029 9 6 0 2.090427 0.891729 -0.593989 10 6 0 2.061874 -0.643620 -0.837119 11 1 0 3.058738 1.169657 -0.157775 12 1 0 2.023242 1.439267 -1.541472 13 1 0 3.086107 -1.035813 -0.783675 14 1 0 1.721709 -0.881036 -1.854154 15 6 0 -0.750939 0.701050 -0.850973 16 6 0 -0.779188 -0.691505 -0.884159 17 1 0 -0.450435 1.360343 -1.654456 18 1 0 -0.498685 -1.338469 -1.703326 19 8 0 -1.793020 1.137273 -0.028785 20 8 0 -1.778702 -1.134530 -0.026349 21 6 0 -2.620368 0.004674 0.141459 22 1 0 -3.043625 -0.008715 1.148157 23 1 0 -3.422467 0.005355 -0.620819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9719669 0.9971840 0.9245690 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6468284247 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= 225 RedAO= T EigKep= 1.05D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 -0.030294 -0.001236 -0.003574 Ang= -3.50 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=329173426. 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) = -500.507172187 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 0.000801705 0.001930243 -0.006547850 2 6 -0.002134684 0.005806604 0.007354803 3 1 0.000160275 0.000168257 0.000054742 4 1 0.000093072 0.000094348 -0.000030712 5 6 -0.001759537 -0.003199555 0.007678639 6 1 0.000339527 -0.000141369 -0.000440659 7 6 0.001323121 -0.004360120 -0.008712146 8 1 -0.000011958 -0.000125609 0.000383424 9 6 -0.000288353 -0.000857962 -0.000366817 10 6 0.000575378 0.000024469 0.000123781 11 1 0.000282898 -0.000140368 -0.000396732 12 1 -0.000657421 -0.000067214 -0.000079088 13 1 -0.000111800 0.000094851 0.000566147 14 1 0.000150199 0.000274109 -0.000118125 15 6 0.001511447 -0.006857967 0.001213575 16 6 0.003455955 0.005331081 -0.001051742 17 1 -0.000515936 -0.000110190 -0.000201359 18 1 0.000548810 -0.000163039 0.000454613 19 8 -0.001992851 0.004213763 -0.000077989 20 8 -0.004242082 0.001601848 -0.002955271 21 6 0.001106544 -0.003186391 0.002422089 22 1 0.000521875 0.000875287 0.000407854 23 1 0.000843815 -0.001205077 0.000318823 ------------------------------------------------------------------- Cartesian Forces: Max 0.008712146 RMS 0.002627736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007672426 RMS 0.001091742 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03797 0.00048 0.00221 0.00345 0.00509 Eigenvalues --- 0.01416 0.01528 0.01603 0.01771 0.02491 Eigenvalues --- 0.02610 0.02833 0.03080 0.03577 0.03772 Eigenvalues --- 0.03911 0.03997 0.04275 0.04548 0.04759 Eigenvalues --- 0.04998 0.06233 0.06932 0.07216 0.07407 Eigenvalues --- 0.07715 0.07754 0.08374 0.08620 0.09661 Eigenvalues --- 0.09954 0.10043 0.10285 0.11294 0.11347 Eigenvalues --- 0.11462 0.12767 0.15231 0.18632 0.19193 Eigenvalues --- 0.23417 0.24191 0.24640 0.25455 0.27242 Eigenvalues --- 0.27415 0.30250 0.30318 0.30661 0.31486 Eigenvalues --- 0.31928 0.32653 0.33659 0.34441 0.34791 Eigenvalues --- 0.35452 0.35537 0.36237 0.36360 0.36492 Eigenvalues --- 0.37424 0.37818 0.49797 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D73 1 -0.56991 -0.56673 0.16716 -0.16007 -0.14480 D76 R17 D6 D15 D9 1 0.14045 0.13820 -0.12032 0.11968 -0.11845 RFO step: Lambda0=2.537325421D-06 Lambda=-1.83702304D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04892211 RMS(Int)= 0.00220548 Iteration 2 RMS(Cart)= 0.00284704 RMS(Int)= 0.00066568 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00066567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66907 -0.00151 0.00000 -0.00269 -0.00265 2.66642 R2 2.05181 -0.00002 0.00000 0.00076 0.00076 2.05257 R3 2.63506 -0.00632 0.00000 -0.01869 -0.01870 2.61635 R4 2.05343 -0.00010 0.00000 -0.00041 -0.00041 2.05302 R5 2.59371 0.00767 0.00000 0.01870 0.01875 2.61245 R6 2.05667 -0.00019 0.00000 -0.00047 -0.00047 2.05619 R7 2.86138 0.00090 0.00000 0.00185 0.00196 2.86334 R8 4.23864 -0.00017 0.00000 0.04260 0.04259 4.28123 R9 2.05660 0.00010 0.00000 0.00003 0.00003 2.05663 R10 2.86338 -0.00111 0.00000 -0.00178 -0.00171 2.86167 R11 4.44077 -0.00087 0.00000 -0.03813 -0.03827 4.40250 R12 2.93804 -0.00095 0.00000 0.00041 0.00063 2.93867 R13 2.07453 0.00006 0.00000 0.00023 0.00023 2.07476 R14 2.07185 0.00008 0.00000 0.00062 0.00062 2.07246 R15 2.07502 -0.00010 0.00000 -0.00048 -0.00048 2.07454 R16 2.07564 -0.00002 0.00000 -0.00027 -0.00027 2.07537 R17 2.63284 -0.00421 0.00000 -0.01545 -0.01571 2.61713 R18 2.04453 -0.00005 0.00000 -0.00100 -0.00100 2.04354 R19 2.64036 0.00281 0.00000 -0.00050 -0.00028 2.64008 R20 2.04255 -0.00008 0.00000 -0.00068 -0.00068 2.04187 R21 2.62607 0.00108 0.00000 0.00232 0.00211 2.62817 R22 2.66998 0.00117 0.00000 0.01216 0.01235 2.68234 R23 2.69533 -0.00287 0.00000 -0.00848 -0.00868 2.68665 R24 2.06384 0.00023 0.00000 0.00274 0.00274 2.06658 R25 2.09106 -0.00079 0.00000 -0.00336 -0.00336 2.08770 A1 2.09254 -0.00047 0.00000 -0.00163 -0.00162 2.09092 A2 2.05871 0.00123 0.00000 0.00513 0.00503 2.06373 A3 2.10342 -0.00071 0.00000 -0.00198 -0.00194 2.10148 A4 2.08807 0.00045 0.00000 0.00192 0.00191 2.08998 A5 2.07575 -0.00130 0.00000 -0.00230 -0.00235 2.07340 A6 2.09160 0.00081 0.00000 0.00065 0.00068 2.09228 A7 2.06948 -0.00042 0.00000 0.00719 0.00714 2.07662 A8 2.07037 0.00092 0.00000 0.01393 0.01348 2.08385 A9 1.72392 0.00043 0.00000 -0.00833 -0.00805 1.71586 A10 2.03859 -0.00044 0.00000 -0.00890 -0.00876 2.02983 A11 1.72114 0.00027 0.00000 0.00271 0.00268 1.72382 A12 1.69656 -0.00082 0.00000 -0.02001 -0.02019 1.67637 A13 2.08084 0.00064 0.00000 -0.00360 -0.00372 2.07712 A14 2.13067 -0.00075 0.00000 -0.00976 -0.01014 2.12053 A15 1.66617 -0.00100 0.00000 0.01176 0.01191 1.67808 A16 2.01677 0.00016 0.00000 0.00543 0.00564 2.02241 A17 1.75070 0.00048 0.00000 0.00001 0.00014 1.75083 A18 1.60702 0.00034 0.00000 0.01018 0.00995 1.61697 A19 1.96024 0.00086 0.00000 0.00776 0.00697 1.96721 A20 1.87224 -0.00029 0.00000 0.00336 0.00358 1.87581 A21 1.93996 -0.00015 0.00000 -0.00788 -0.00761 1.93235 A22 1.90535 -0.00011 0.00000 -0.00223 -0.00210 1.90325 A23 1.93575 -0.00056 0.00000 -0.00016 0.00016 1.93591 A24 1.84524 0.00022 0.00000 -0.00122 -0.00134 1.84390 A25 1.96420 -0.00078 0.00000 0.00249 0.00164 1.96584 A26 1.89968 0.00044 0.00000 -0.00423 -0.00397 1.89572 A27 1.91599 0.00009 0.00000 0.00192 0.00219 1.91819 A28 1.90495 0.00020 0.00000 0.00071 0.00094 1.90589 A29 1.94329 0.00011 0.00000 -0.00473 -0.00444 1.93885 A30 1.83044 0.00002 0.00000 0.00387 0.00374 1.83419 A31 1.89017 0.00037 0.00000 -0.00737 -0.00780 1.88238 A32 1.58378 0.00053 0.00000 -0.01010 -0.01011 1.57367 A33 1.74889 -0.00102 0.00000 0.01284 0.01403 1.76292 A34 2.21057 -0.00090 0.00000 -0.00100 -0.00077 2.20980 A35 1.88699 0.00126 0.00000 0.01360 0.01249 1.89947 A36 2.04194 -0.00042 0.00000 -0.00959 -0.00908 2.03287 A37 1.83725 0.00043 0.00000 0.01495 0.01484 1.85210 A38 1.51885 -0.00059 0.00000 0.00201 0.00202 1.52086 A39 1.80906 0.00039 0.00000 -0.00218 -0.00163 1.80743 A40 2.22819 0.00051 0.00000 -0.00153 -0.00138 2.22681 A41 1.89497 -0.00050 0.00000 0.00604 0.00484 1.89981 A42 2.05292 -0.00007 0.00000 -0.01278 -0.01205 2.04087 A43 1.83109 -0.00152 0.00000 0.01743 0.01350 1.84459 A44 1.81566 0.00134 0.00000 0.03294 0.02833 1.84399 A45 1.85515 0.00018 0.00000 0.01806 0.01463 1.86978 A46 1.92605 -0.00051 0.00000 -0.01016 -0.00932 1.91673 A47 1.91874 0.00047 0.00000 -0.00160 -0.00079 1.91794 A48 1.90429 0.00115 0.00000 0.00754 0.00829 1.91258 A49 1.92537 -0.00184 0.00000 -0.01103 -0.01007 1.91530 A50 1.93272 0.00053 0.00000 -0.00212 -0.00219 1.93053 D1 -0.02839 0.00014 0.00000 0.00773 0.00774 -0.02065 D2 2.86190 0.00008 0.00000 0.00904 0.00894 2.87084 D3 -2.91708 0.00000 0.00000 0.00142 0.00153 -2.91554 D4 -0.02678 -0.00006 0.00000 0.00273 0.00272 -0.02406 D5 3.00898 0.00031 0.00000 -0.00698 -0.00720 3.00179 D6 -0.62298 0.00031 0.00000 0.01717 0.01725 -0.60573 D7 1.17867 -0.00014 0.00000 -0.00732 -0.00761 1.17106 D8 0.12194 0.00013 0.00000 -0.01340 -0.01350 0.10844 D9 2.77316 0.00013 0.00000 0.01075 0.01095 2.78411 D10 -1.70837 -0.00032 0.00000 -0.01374 -0.01392 -1.72229 D11 -2.96684 0.00024 0.00000 -0.00749 -0.00731 -2.97415 D12 0.54031 0.00000 0.00000 0.01682 0.01675 0.55706 D13 -1.13357 0.00036 0.00000 -0.00127 -0.00090 -1.13446 D14 -0.07707 0.00013 0.00000 -0.00600 -0.00593 -0.08300 D15 -2.85310 -0.00011 0.00000 0.01831 0.01812 -2.83498 D16 1.75621 0.00025 0.00000 0.00023 0.00048 1.75669 D17 0.73308 0.00041 0.00000 -0.05658 -0.05671 0.67637 D18 -1.36050 0.00022 0.00000 -0.06064 -0.06066 -1.42116 D19 2.91337 0.00020 0.00000 -0.05697 -0.05711 2.85627 D20 -2.89033 0.00040 0.00000 -0.02853 -0.02868 -2.91901 D21 1.29929 0.00022 0.00000 -0.03259 -0.03264 1.26665 D22 -0.71003 0.00020 0.00000 -0.02892 -0.02908 -0.73912 D23 -1.08435 0.00015 0.00000 -0.03866 -0.03861 -1.12296 D24 3.10526 -0.00004 0.00000 -0.04272 -0.04256 3.06270 D25 1.09594 -0.00005 0.00000 -0.03905 -0.03901 1.05694 D26 -0.89831 -0.00108 0.00000 -0.03478 -0.03449 -0.93280 D27 3.12844 -0.00044 0.00000 -0.02714 -0.02719 3.10125 D28 1.07562 -0.00001 0.00000 -0.01662 -0.01722 1.05840 D29 -3.00759 -0.00082 0.00000 -0.04080 -0.04051 -3.04810 D30 1.01916 -0.00018 0.00000 -0.03316 -0.03321 0.98595 D31 -1.03366 0.00025 0.00000 -0.02264 -0.02324 -1.05690 D32 1.20545 -0.00023 0.00000 -0.02735 -0.02726 1.17819 D33 -1.05098 0.00041 0.00000 -0.01971 -0.01996 -1.07094 D34 -3.10380 0.00084 0.00000 -0.00919 -0.00999 -3.11379 D35 -0.37135 0.00034 0.00000 -0.05567 -0.05556 -0.42691 D36 1.74262 0.00039 0.00000 -0.05609 -0.05605 1.68657 D37 -2.54621 0.00071 0.00000 -0.05276 -0.05261 -2.59881 D38 3.12333 0.00001 0.00000 -0.03057 -0.03051 3.09282 D39 -1.04588 0.00006 0.00000 -0.03098 -0.03100 -1.07689 D40 0.94847 0.00037 0.00000 -0.02766 -0.02756 0.92092 D41 1.33504 -0.00072 0.00000 -0.03642 -0.03651 1.29853 D42 -2.83418 -0.00067 0.00000 -0.03683 -0.03700 -2.87119 D43 -0.83982 -0.00035 0.00000 -0.03351 -0.03356 -0.87338 D44 1.09831 -0.00105 0.00000 -0.03764 -0.03795 1.06036 D45 -2.94524 -0.00064 0.00000 -0.03640 -0.03642 -2.98167 D46 -0.89064 -0.00083 0.00000 -0.04923 -0.04846 -0.93909 D47 -3.07204 -0.00055 0.00000 -0.03822 -0.03854 -3.11057 D48 -0.83240 -0.00013 0.00000 -0.03697 -0.03701 -0.86941 D49 1.22220 -0.00032 0.00000 -0.04980 -0.04904 1.17316 D50 -1.03974 -0.00024 0.00000 -0.03040 -0.03050 -1.07024 D51 1.19989 0.00017 0.00000 -0.02915 -0.02897 1.17092 D52 -3.02869 -0.00002 0.00000 -0.04198 -0.04100 -3.06969 D53 -0.23589 0.00060 0.00000 0.07384 0.07388 -0.16201 D54 -2.34684 0.00042 0.00000 0.07707 0.07718 -2.26966 D55 1.92389 0.00021 0.00000 0.07463 0.07461 1.99850 D56 1.83834 0.00070 0.00000 0.08139 0.08132 1.91966 D57 -0.27262 0.00052 0.00000 0.08463 0.08462 -0.18800 D58 -2.28507 0.00031 0.00000 0.08219 0.08205 -2.20303 D59 -2.41850 0.00058 0.00000 0.07848 0.07853 -2.33996 D60 1.75373 0.00039 0.00000 0.08172 0.08184 1.83557 D61 -0.25872 0.00019 0.00000 0.07928 0.07926 -0.17946 D62 -0.10997 -0.00055 0.00000 0.03563 0.03566 -0.07431 D63 -1.82395 -0.00032 0.00000 0.02132 0.02133 -1.80262 D64 1.81820 -0.00013 0.00000 0.04256 0.04281 1.86101 D65 1.72712 0.00000 0.00000 0.01497 0.01489 1.74201 D66 0.01313 0.00023 0.00000 0.00067 0.00057 0.01370 D67 -2.62790 0.00042 0.00000 0.02190 0.02205 -2.60585 D68 -1.99020 -0.00012 0.00000 0.01809 0.01747 -1.97273 D69 2.57900 0.00011 0.00000 0.00379 0.00315 2.58215 D70 -0.06203 0.00030 0.00000 0.02502 0.02463 -0.03740 D71 -2.22463 0.00051 0.00000 0.06920 0.06961 -2.15502 D72 -0.24825 0.00090 0.00000 0.07120 0.07153 -0.17672 D73 2.38105 0.00054 0.00000 0.07622 0.07600 2.45705 D74 2.28909 -0.00017 0.00000 -0.08749 -0.08864 2.20045 D75 0.34200 -0.00063 0.00000 -0.10571 -0.10656 0.23544 D76 -2.35646 -0.00067 0.00000 -0.08990 -0.09051 -2.44697 D77 0.46046 -0.00153 0.00000 -0.14001 -0.13974 0.32071 D78 2.52303 -0.00033 0.00000 -0.12598 -0.12641 2.39662 D79 -1.62332 0.00031 0.00000 -0.13647 -0.13581 -1.75913 D80 -0.49572 0.00106 0.00000 0.15204 0.15224 -0.34347 D81 -2.57261 0.00096 0.00000 0.15000 0.15055 -2.42206 D82 1.58373 0.00073 0.00000 0.15476 0.15434 1.73807 Item Value Threshold Converged? Maximum Force 0.007672 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.260221 0.001800 NO RMS Displacement 0.048823 0.001200 NO Predicted change in Energy=-1.185227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811574 0.675899 1.525214 2 6 0 0.886981 -0.732987 1.508076 3 1 0 0.485321 -1.304467 2.340165 4 1 0 0.335390 1.180875 2.360690 5 6 0 1.076223 1.360503 0.351265 6 1 0 0.894665 2.432685 0.313818 7 6 0 1.191928 -1.369147 0.319179 8 1 0 1.097373 -2.451765 0.260489 9 6 0 2.123144 0.823118 -0.603224 10 6 0 2.097070 -0.727949 -0.711735 11 1 0 3.105117 1.139589 -0.227738 12 1 0 2.021106 1.286601 -1.591922 13 1 0 3.114609 -1.116585 -0.574844 14 1 0 1.801710 -1.048630 -1.719730 15 6 0 -0.717327 0.664554 -0.845164 16 6 0 -0.737715 -0.719852 -0.813254 17 1 0 -0.409077 1.286077 -1.674683 18 1 0 -0.441735 -1.401607 -1.597540 19 8 0 -1.766219 1.149234 -0.059854 20 8 0 -1.764611 -1.134876 0.027862 21 6 0 -2.564409 0.018433 0.254734 22 1 0 -2.863125 0.056308 1.306050 23 1 0 -3.452893 -0.008719 -0.401283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411007 0.000000 3 H 2.166203 1.086412 0.000000 4 H 1.086173 2.166580 2.489944 0.000000 5 C 1.384514 2.399318 3.377418 2.149160 0.000000 6 H 2.135575 3.383459 4.270825 2.463636 1.088090 7 C 2.404455 1.382451 2.141930 3.376986 2.732290 8 H 3.385778 2.134230 2.452745 4.264685 3.813408 9 C 2.504424 2.899509 3.984046 3.479776 1.515215 10 C 2.937215 2.528222 3.499172 4.023297 2.556116 11 H 2.923729 3.382266 4.408046 3.791181 2.121428 12 H 3.398891 3.869750 4.953138 4.298367 2.161999 13 H 3.595444 3.073765 3.930106 4.649703 3.338961 14 H 3.805790 3.369732 4.275639 4.875512 3.258723 15 C 2.820702 3.172486 3.933158 3.413547 2.265527 16 C 3.133185 2.833440 3.432440 3.852043 2.995722 17 H 3.478742 3.985767 4.861056 4.104818 2.513189 18 H 3.954543 3.443456 4.046529 4.789647 3.705576 19 O 3.062924 3.611181 4.104896 3.205744 2.879780 20 O 3.486790 3.063249 3.230744 3.900615 3.794977 21 C 3.666557 3.748012 3.924276 3.767647 3.881324 22 H 3.733007 3.837590 3.759414 3.550693 4.258052 23 H 4.729246 4.796324 4.970315 4.836809 4.791033 6 7 8 9 10 6 H 0.000000 7 C 3.813440 0.000000 8 H 4.888946 1.088323 0.000000 9 C 2.222799 2.554216 3.538795 0.000000 10 C 3.533716 1.514332 2.217241 1.555077 0.000000 11 H 2.617534 3.202057 4.143335 1.097914 2.176720 12 H 2.492835 3.375328 4.273183 1.096700 2.199752 13 H 4.279626 2.135361 2.559244 2.178591 1.097799 14 H 4.132506 2.152142 2.527083 2.203031 1.098239 15 C 2.658580 3.022729 3.771877 2.855162 3.142881 16 C 3.724707 2.329702 2.742261 3.257204 2.836614 17 H 2.639808 3.686315 4.470542 2.788278 3.356239 18 H 4.487878 2.518674 2.631342 3.537890 2.772002 19 O 2.977781 3.903402 4.611938 3.940653 4.344395 20 O 4.458813 2.980080 3.158998 4.398483 3.952870 21 C 4.218685 4.004947 4.417076 4.832884 4.818770 22 H 4.555511 4.410135 4.803038 5.394090 5.412029 23 H 5.037170 4.893281 5.206856 5.641358 5.604977 11 12 13 14 15 11 H 0.000000 12 H 1.748625 0.000000 13 H 2.282738 2.829399 0.000000 14 H 2.951815 2.348994 1.743298 0.000000 15 C 3.901019 2.905788 4.234297 3.169450 0.000000 16 C 4.309026 3.499038 3.880031 2.716334 1.384924 17 H 3.803244 2.431592 4.404406 3.215659 1.081392 18 H 4.573204 3.645831 3.711432 2.274328 2.216087 19 O 4.874238 4.087779 5.405704 4.507318 1.397069 20 O 5.380778 4.776914 4.916339 3.972426 2.257638 21 C 5.799422 5.103464 5.850446 4.909189 2.244763 22 H 6.256670 5.810988 6.375481 5.668944 3.098732 23 H 6.660047 5.749795 6.662551 5.516392 2.851955 16 17 18 19 20 16 C 0.000000 17 H 2.207671 0.000000 18 H 1.080508 2.688989 0.000000 19 O 2.262502 2.113820 3.259682 0.000000 20 O 1.390769 3.255326 2.112600 2.285794 0.000000 21 C 2.241088 3.158327 3.154866 1.419431 1.421713 22 H 3.100201 4.052093 4.052096 2.064796 2.063836 23 H 2.836834 3.544413 3.526790 2.074198 2.074293 21 22 23 21 C 0.000000 22 H 1.093586 0.000000 23 H 1.104762 1.807496 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 0.776701 0.634624 1.491208 2 6 0 0.857139 -0.772916 1.433759 3 1 0 0.456020 -1.369463 2.248330 4 1 0 0.297233 1.113724 2.339940 5 6 0 1.041022 1.353589 0.337908 6 1 0 0.855727 2.425763 0.330925 7 6 0 1.166472 -1.373592 0.227661 8 1 0 1.075865 -2.454402 0.137725 9 6 0 2.091552 0.847508 -0.629638 10 6 0 2.071178 -0.699884 -0.782698 11 1 0 3.071721 1.156493 -0.243359 12 1 0 1.989642 1.338841 -1.604808 13 1 0 3.089844 -1.088732 -0.655099 14 1 0 1.778765 -0.992509 -1.800044 15 6 0 -0.747900 0.686029 -0.881408 16 6 0 -0.763431 -0.698785 -0.889308 17 1 0 -0.440372 1.332197 -1.692150 18 1 0 -0.463629 -1.356691 -1.692288 19 8 0 -1.799911 1.144280 -0.084489 20 8 0 -1.790354 -1.141388 -0.062404 21 6 0 -2.594645 0.002125 0.195983 22 1 0 -2.895377 0.008740 1.247385 23 1 0 -3.481850 -0.009277 -0.462224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9597531 0.9990052 0.9271517 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4017346088 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.017552 0.001512 0.002854 Ang= 2.05 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=329173426. 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) = -500.508171816 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 -0.000254087 -0.000246655 -0.000294791 2 6 0.000028499 0.000234454 0.000034515 3 1 0.000030087 -0.000004931 -0.000007666 4 1 0.000071639 0.000021428 0.000025883 5 6 0.000299575 -0.000114399 0.000436378 6 1 0.000103252 0.000012542 -0.000042664 7 6 -0.000267568 0.000138953 -0.000162938 8 1 -0.000047308 -0.000000283 0.000076925 9 6 -0.000029088 0.000046253 0.000091054 10 6 -0.000042411 -0.000264372 -0.000086957 11 1 0.000056254 0.000172257 -0.000273788 12 1 -0.000274327 -0.000054066 0.000004370 13 1 -0.000034497 0.000042362 0.000241479 14 1 0.000233292 -0.000111380 -0.000065080 15 6 -0.000369678 -0.000367470 0.000302248 16 6 -0.000159809 0.000623449 0.000173563 17 1 -0.000027352 0.000082255 0.000037242 18 1 0.000181178 0.000030556 0.000058730 19 8 0.000143287 -0.000017061 -0.000130413 20 8 0.000150346 -0.000165193 -0.000070500 21 6 0.000265067 -0.000085676 -0.000490170 22 1 0.000227955 -0.000016915 -0.000025636 23 1 -0.000284307 0.000043894 0.000168218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623449 RMS 0.000192050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341821 RMS 0.000092121 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 14 19 20 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03809 0.00012 0.00287 0.00347 0.00511 Eigenvalues --- 0.01415 0.01528 0.01603 0.01771 0.02490 Eigenvalues --- 0.02610 0.02838 0.03081 0.03581 0.03776 Eigenvalues --- 0.03910 0.03999 0.04276 0.04550 0.04764 Eigenvalues --- 0.05000 0.06236 0.06936 0.07216 0.07413 Eigenvalues --- 0.07722 0.07756 0.08391 0.08623 0.09728 Eigenvalues --- 0.09989 0.10069 0.10291 0.11302 0.11367 Eigenvalues --- 0.11463 0.12843 0.15274 0.18744 0.19251 Eigenvalues --- 0.23803 0.24661 0.24804 0.25548 0.27290 Eigenvalues --- 0.28057 0.30254 0.30387 0.30664 0.31491 Eigenvalues --- 0.31943 0.32661 0.33669 0.34459 0.34793 Eigenvalues --- 0.35523 0.35546 0.36264 0.36403 0.36499 Eigenvalues --- 0.37550 0.37957 0.49851 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D73 1 -0.57118 -0.56529 0.16661 -0.16025 -0.14459 D76 R17 D6 D9 D15 1 0.14103 0.13896 -0.12102 -0.11936 0.11898 RFO step: Lambda0=3.230176382D-07 Lambda=-4.56987347D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07200735 RMS(Int)= 0.00294070 Iteration 2 RMS(Cart)= 0.00371257 RMS(Int)= 0.00081222 Iteration 3 RMS(Cart)= 0.00000667 RMS(Int)= 0.00081220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66642 -0.00023 0.00000 -0.00237 -0.00171 2.66471 R2 2.05257 0.00000 0.00000 0.00013 0.00013 2.05270 R3 2.61635 -0.00016 0.00000 -0.00556 -0.00533 2.61102 R4 2.05302 -0.00001 0.00000 -0.00041 -0.00041 2.05261 R5 2.61245 -0.00003 0.00000 0.00238 0.00278 2.61524 R6 2.05619 0.00000 0.00000 0.00047 0.00047 2.05667 R7 2.86334 -0.00006 0.00000 -0.00163 -0.00177 2.86157 R8 4.28123 0.00005 0.00000 0.06698 0.06684 4.34807 R9 2.05663 0.00000 0.00000 0.00002 0.00002 2.05665 R10 2.86167 -0.00007 0.00000 0.00008 -0.00007 2.86160 R11 4.40250 -0.00015 0.00000 -0.08333 -0.08336 4.31914 R12 2.93867 0.00010 0.00000 0.00634 0.00596 2.94463 R13 2.07476 0.00001 0.00000 -0.00017 -0.00017 2.07459 R14 2.07246 0.00000 0.00000 0.00167 0.00167 2.07414 R15 2.07454 -0.00002 0.00000 -0.00016 -0.00016 2.07438 R16 2.07537 0.00003 0.00000 -0.00143 -0.00143 2.07394 R17 2.61713 -0.00032 0.00000 -0.00313 -0.00395 2.61317 R18 2.04354 0.00001 0.00000 -0.00063 -0.00063 2.04291 R19 2.64008 -0.00034 0.00000 -0.00935 -0.00959 2.63049 R20 2.04187 -0.00001 0.00000 0.00138 0.00138 2.04325 R21 2.62817 -0.00028 0.00000 0.00554 0.00543 2.63360 R22 2.68234 -0.00011 0.00000 0.00177 0.00215 2.68448 R23 2.68665 -0.00015 0.00000 -0.00484 -0.00435 2.68230 R24 2.06658 -0.00009 0.00000 -0.00121 -0.00121 2.06537 R25 2.08770 0.00013 0.00000 0.00196 0.00196 2.08966 A1 2.09092 -0.00001 0.00000 -0.00011 0.00043 2.09135 A2 2.06373 0.00004 0.00000 0.00655 0.00551 2.06925 A3 2.10148 -0.00003 0.00000 -0.00559 -0.00512 2.09636 A4 2.08998 0.00002 0.00000 0.00110 0.00153 2.09151 A5 2.07340 -0.00002 0.00000 -0.00454 -0.00539 2.06801 A6 2.09228 0.00000 0.00000 0.00413 0.00456 2.09683 A7 2.07662 0.00002 0.00000 -0.00008 0.00018 2.07680 A8 2.08385 0.00008 0.00000 0.02621 0.02441 2.10826 A9 1.71586 -0.00004 0.00000 -0.02214 -0.02164 1.69422 A10 2.02983 -0.00007 0.00000 -0.00893 -0.00817 2.02167 A11 1.72382 0.00000 0.00000 0.01848 0.01876 1.74258 A12 1.67637 -0.00002 0.00000 -0.03391 -0.03429 1.64208 A13 2.07712 -0.00001 0.00000 -0.00272 -0.00255 2.07457 A14 2.12053 0.00006 0.00000 -0.01432 -0.01626 2.10427 A15 1.67808 -0.00002 0.00000 0.02474 0.02515 1.70323 A16 2.02241 -0.00006 0.00000 0.00123 0.00200 2.02441 A17 1.75083 0.00004 0.00000 -0.01489 -0.01451 1.73632 A18 1.61697 0.00000 0.00000 0.03089 0.03040 1.64736 A19 1.96721 -0.00004 0.00000 0.00634 0.00183 1.96904 A20 1.87581 0.00001 0.00000 0.00864 0.00994 1.88575 A21 1.93235 -0.00002 0.00000 -0.01221 -0.01076 1.92159 A22 1.90325 0.00004 0.00000 0.00313 0.00453 1.90778 A23 1.93591 0.00003 0.00000 0.00031 0.00151 1.93743 A24 1.84390 -0.00002 0.00000 -0.00648 -0.00714 1.83676 A25 1.96584 -0.00007 0.00000 0.00625 0.00173 1.96757 A26 1.89572 0.00001 0.00000 -0.01141 -0.01010 1.88561 A27 1.91819 0.00001 0.00000 0.00304 0.00454 1.92272 A28 1.90589 0.00002 0.00000 -0.00009 0.00141 1.90731 A29 1.93885 0.00006 0.00000 -0.00273 -0.00155 1.93730 A30 1.83419 -0.00002 0.00000 0.00451 0.00382 1.83801 A31 1.88238 -0.00006 0.00000 -0.01438 -0.01627 1.86611 A32 1.57367 0.00001 0.00000 -0.03514 -0.03434 1.53934 A33 1.76292 -0.00004 0.00000 0.02172 0.02291 1.78583 A34 2.20980 0.00001 0.00000 0.01032 0.00976 2.21957 A35 1.89947 0.00008 0.00000 0.00013 -0.00003 1.89945 A36 2.03287 -0.00005 0.00000 0.00797 0.00814 2.04101 A37 1.85210 0.00009 0.00000 0.02172 0.01990 1.87200 A38 1.52086 -0.00006 0.00000 0.02705 0.02798 1.54885 A39 1.80743 -0.00016 0.00000 -0.03047 -0.02939 1.77803 A40 2.22681 0.00001 0.00000 -0.01112 -0.01168 2.21513 A41 1.89981 0.00010 0.00000 0.00034 0.00044 1.90024 A42 2.04087 -0.00006 0.00000 -0.00131 -0.00110 2.03977 A43 1.84459 -0.00012 0.00000 -0.00561 -0.00663 1.83796 A44 1.84399 -0.00015 0.00000 -0.00564 -0.00633 1.83766 A45 1.86978 0.00007 0.00000 -0.00198 -0.00219 1.86759 A46 1.91673 -0.00014 0.00000 -0.00615 -0.00622 1.91051 A47 1.91794 0.00011 0.00000 0.00337 0.00350 1.92145 A48 1.91258 -0.00017 0.00000 -0.00157 -0.00168 1.91091 A49 1.91530 0.00018 0.00000 0.00809 0.00826 1.92357 A50 1.93053 -0.00005 0.00000 -0.00174 -0.00174 1.92879 D1 -0.02065 0.00002 0.00000 0.02370 0.02374 0.00309 D2 2.87084 0.00004 0.00000 0.02736 0.02749 2.89833 D3 -2.91554 -0.00002 0.00000 0.02069 0.02071 -2.89483 D4 -0.02406 0.00000 0.00000 0.02436 0.02446 0.00040 D5 3.00179 0.00000 0.00000 -0.01251 -0.01241 2.98938 D6 -0.60573 0.00005 0.00000 0.02563 0.02647 -0.57926 D7 1.17106 0.00001 0.00000 -0.02076 -0.02138 1.14968 D8 0.10844 -0.00005 0.00000 -0.01634 -0.01626 0.09218 D9 2.78411 0.00000 0.00000 0.02179 0.02261 2.80672 D10 -1.72229 -0.00003 0.00000 -0.02460 -0.02523 -1.74752 D11 -2.97415 -0.00003 0.00000 -0.01606 -0.01621 -2.99037 D12 0.55706 0.00000 0.00000 0.03035 0.02964 0.58670 D13 -1.13446 0.00000 0.00000 -0.01929 -0.01873 -1.15320 D14 -0.08300 -0.00001 0.00000 -0.01284 -0.01290 -0.09590 D15 -2.83498 0.00002 0.00000 0.03358 0.03296 -2.80202 D16 1.75669 0.00003 0.00000 -0.01607 -0.01542 1.74127 D17 0.67637 -0.00011 0.00000 -0.13574 -0.13585 0.54052 D18 -1.42116 -0.00014 0.00000 -0.14924 -0.14936 -1.57051 D19 2.85627 -0.00011 0.00000 -0.14001 -0.14077 2.71550 D20 -2.91901 -0.00004 0.00000 -0.09662 -0.09631 -3.01533 D21 1.26665 -0.00008 0.00000 -0.11013 -0.10982 1.15683 D22 -0.73912 -0.00004 0.00000 -0.10090 -0.10124 -0.84035 D23 -1.12296 -0.00007 0.00000 -0.09561 -0.09465 -1.21761 D24 3.06270 -0.00010 0.00000 -0.10912 -0.10816 2.95454 D25 1.05694 -0.00006 0.00000 -0.09988 -0.09957 0.95737 D26 -0.93280 -0.00005 0.00000 -0.07619 -0.07571 -1.00851 D27 3.10125 -0.00006 0.00000 -0.06897 -0.06903 3.03222 D28 1.05840 -0.00001 0.00000 -0.07163 -0.07172 0.98668 D29 -3.04810 -0.00006 0.00000 -0.07504 -0.07480 -3.12291 D30 0.98595 -0.00007 0.00000 -0.06782 -0.06813 0.91783 D31 -1.05690 -0.00002 0.00000 -0.07048 -0.07081 -1.12772 D32 1.17819 0.00001 0.00000 -0.06174 -0.06195 1.11624 D33 -1.07094 0.00001 0.00000 -0.05452 -0.05527 -1.12621 D34 -3.11379 0.00006 0.00000 -0.05718 -0.05796 3.11143 D35 -0.42691 -0.00004 0.00000 -0.13709 -0.13706 -0.56397 D36 1.68657 -0.00005 0.00000 -0.14105 -0.14112 1.54545 D37 -2.59881 -0.00006 0.00000 -0.14035 -0.13974 -2.73855 D38 3.09282 -0.00001 0.00000 -0.09135 -0.09165 3.00117 D39 -1.07689 -0.00003 0.00000 -0.09531 -0.09570 -1.17259 D40 0.92092 -0.00004 0.00000 -0.09461 -0.09433 0.82659 D41 1.29853 -0.00005 0.00000 -0.09052 -0.09125 1.20728 D42 -2.87119 -0.00007 0.00000 -0.09448 -0.09530 -2.96648 D43 -0.87338 -0.00008 0.00000 -0.09377 -0.09392 -0.96730 D44 1.06036 -0.00005 0.00000 -0.07553 -0.07594 0.98442 D45 -2.98167 -0.00004 0.00000 -0.07475 -0.07461 -3.05627 D46 -0.93909 -0.00012 0.00000 -0.07150 -0.07137 -1.01047 D47 -3.11057 -0.00006 0.00000 -0.07501 -0.07523 3.09739 D48 -0.86941 -0.00005 0.00000 -0.07423 -0.07389 -0.94330 D49 1.17316 -0.00014 0.00000 -0.07098 -0.07066 1.10250 D50 -1.07024 -0.00011 0.00000 -0.06887 -0.06856 -1.13880 D51 1.17092 -0.00010 0.00000 -0.06809 -0.06722 1.10370 D52 -3.06969 -0.00019 0.00000 -0.06484 -0.06399 -3.13368 D53 -0.16201 0.00010 0.00000 0.17705 0.17697 0.01496 D54 -2.26966 0.00013 0.00000 0.18747 0.18764 -2.08202 D55 1.99850 0.00010 0.00000 0.18361 0.18305 2.18154 D56 1.91966 0.00011 0.00000 0.19399 0.19375 2.11340 D57 -0.18800 0.00014 0.00000 0.20440 0.20442 0.01642 D58 -2.20303 0.00011 0.00000 0.20054 0.19982 -2.00320 D59 -2.33996 0.00013 0.00000 0.18816 0.18863 -2.15133 D60 1.83557 0.00015 0.00000 0.19857 0.19930 2.03487 D61 -0.17946 0.00013 0.00000 0.19471 0.19471 0.01525 D62 -0.07431 0.00005 0.00000 0.08724 0.08734 0.01303 D63 -1.80262 0.00006 0.00000 0.03798 0.03875 -1.76387 D64 1.86101 -0.00005 0.00000 0.06285 0.06327 1.92428 D65 1.74201 0.00003 0.00000 0.03300 0.03237 1.77438 D66 0.01370 0.00003 0.00000 -0.01625 -0.01622 -0.00252 D67 -2.60585 -0.00007 0.00000 0.00861 0.00830 -2.59755 D68 -1.97273 0.00009 0.00000 0.06894 0.06869 -1.90403 D69 2.58215 0.00009 0.00000 0.01968 0.02010 2.60225 D70 -0.03740 -0.00001 0.00000 0.04455 0.04462 0.00722 D71 -2.15502 0.00003 0.00000 -0.05081 -0.04935 -2.20437 D72 -0.17672 -0.00003 0.00000 -0.05691 -0.05706 -0.23378 D73 2.45705 0.00005 0.00000 -0.02387 -0.02399 2.43306 D74 2.20045 0.00009 0.00000 -0.00269 -0.00398 2.19647 D75 0.23544 0.00003 0.00000 -0.01307 -0.01287 0.22257 D76 -2.44697 -0.00007 0.00000 0.01220 0.01252 -2.43445 D77 0.32071 0.00006 0.00000 0.04943 0.04973 0.37044 D78 2.39662 -0.00018 0.00000 0.04300 0.04308 2.43970 D79 -1.75913 -0.00026 0.00000 0.03902 0.03914 -1.72000 D80 -0.34347 -0.00005 0.00000 -0.02219 -0.02242 -0.36589 D81 -2.42206 0.00017 0.00000 -0.01282 -0.01283 -2.43489 D82 1.73807 0.00022 0.00000 -0.01482 -0.01489 1.72318 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.332990 0.001800 NO RMS Displacement 0.071908 0.001200 NO Predicted change in Energy=-3.923331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852051 0.691393 1.532921 2 6 0 0.854929 -0.718510 1.509366 3 1 0 0.421685 -1.273667 2.336359 4 1 0 0.419130 1.216698 2.379415 5 6 0 1.130129 1.372138 0.363163 6 1 0 0.990572 2.451123 0.334830 7 6 0 1.136819 -1.358177 0.314960 8 1 0 1.002146 -2.436299 0.251831 9 6 0 2.100852 0.805480 -0.651547 10 6 0 2.113562 -0.752577 -0.671097 11 1 0 3.105050 1.173589 -0.403949 12 1 0 1.883098 1.209711 -1.648479 13 1 0 3.119615 -1.110070 -0.416085 14 1 0 1.917536 -1.134830 -1.681009 15 6 0 -0.736350 0.703332 -0.804351 16 6 0 -0.717319 -0.679006 -0.836051 17 1 0 -0.441810 1.378940 -1.595228 18 1 0 -0.405819 -1.305511 -1.660393 19 8 0 -1.771962 1.119449 0.027517 20 8 0 -1.747391 -1.162668 -0.031526 21 6 0 -2.567808 -0.037365 0.242964 22 1 0 -2.891163 -0.067780 1.286538 23 1 0 -3.442450 -0.028102 -0.433577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410103 0.000000 3 H 2.166146 1.086193 0.000000 4 H 1.086241 2.166088 2.490738 0.000000 5 C 1.381692 2.400068 3.375749 2.143584 0.000000 6 H 2.133367 3.382972 4.266592 2.455744 1.088341 7 C 2.401096 1.383923 2.145836 3.377430 2.730749 8 H 3.383220 2.133979 2.456401 4.267424 3.812213 9 C 2.518813 2.923083 4.008744 3.490562 1.514279 10 C 2.921327 2.517883 3.489809 4.006840 2.559541 11 H 3.009980 3.507685 4.549592 3.868222 2.127955 12 H 3.384230 3.840202 4.917502 4.285695 2.154077 13 H 3.490808 2.998247 3.857659 4.530043 3.275155 14 H 3.847037 3.388355 4.289066 4.925642 3.329195 15 C 2.825951 3.147552 3.887625 3.425645 2.300899 16 C 3.154829 2.823917 3.422738 3.901850 3.009713 17 H 3.454289 3.964762 4.820719 4.070053 2.511242 18 H 3.970782 3.461419 4.081642 4.833438 3.691032 19 O 3.055309 3.531929 3.983696 3.215861 2.932344 20 O 3.555578 3.056745 3.213113 4.020924 3.855015 21 C 3.726998 3.712527 3.853286 3.880580 3.959279 22 H 3.827362 3.808715 3.678485 3.715145 4.369986 23 H 4.777816 4.766462 4.914827 4.937028 4.848087 6 7 8 9 10 6 H 0.000000 7 C 3.812158 0.000000 8 H 4.888139 1.088333 0.000000 9 C 2.216710 2.558301 3.540109 0.000000 10 C 3.540718 1.514294 2.218548 1.558231 0.000000 11 H 2.578547 3.286427 4.228894 1.097826 2.182781 12 H 2.504241 3.317540 4.204835 1.097585 2.204306 13 H 4.216490 2.127784 2.586246 2.182349 1.097713 14 H 4.216862 2.154830 2.503523 2.204132 1.097482 15 C 2.708277 3.001905 3.741011 2.843150 3.203034 16 C 3.753073 2.285591 2.688517 3.190585 2.836637 17 H 2.631809 3.692248 4.478022 2.772097 3.453594 18 H 4.476954 2.506895 2.630141 3.428914 2.762557 19 O 3.082108 3.831743 4.515454 3.944413 4.369191 20 O 4.548641 2.911519 3.043415 4.366578 3.934994 21 C 4.343165 3.933699 4.301108 4.827725 4.823096 22 H 4.724244 4.339784 4.673152 5.425769 5.417430 23 H 5.136992 4.826915 5.101336 5.609864 5.608079 11 12 13 14 15 11 H 0.000000 12 H 1.744513 0.000000 13 H 2.283737 2.903300 0.000000 14 H 2.893073 2.345020 1.745176 0.000000 15 C 3.890735 2.798300 4.278743 3.345217 0.000000 16 C 4.269581 3.315036 3.883844 2.804316 1.382833 17 H 3.747203 2.331667 4.502143 3.448610 1.081059 18 H 4.477811 3.400827 3.743686 2.329707 2.208508 19 O 4.896359 4.022011 5.393983 4.649003 1.391995 20 O 5.398423 4.628517 4.882458 4.019111 2.258631 21 C 5.836628 4.994329 5.825103 5.002440 2.236010 22 H 6.352426 5.748033 6.333620 5.750523 3.099943 23 H 6.656928 5.600860 6.650688 5.613411 2.827622 16 17 18 19 20 16 C 0.000000 17 H 2.210746 0.000000 18 H 1.081239 2.685483 0.000000 19 O 2.256649 2.114224 3.255121 0.000000 20 O 1.393642 3.257219 2.115047 2.283013 0.000000 21 C 2.236132 3.147180 3.147246 1.420566 1.419414 22 H 3.099126 4.049310 4.048865 2.060887 2.060167 23 H 2.830548 3.511844 3.515392 2.078464 2.078969 21 22 23 21 C 0.000000 22 H 1.092945 0.000000 23 H 1.105799 1.806733 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 0.826465 0.726705 1.455999 2 6 0 0.811471 -0.683188 1.475135 3 1 0 0.369217 -1.207514 2.317341 4 1 0 0.398225 1.282845 2.284996 5 6 0 1.115988 1.368127 0.266953 6 1 0 0.990231 2.447435 0.205588 7 6 0 1.088074 -1.362262 0.301426 8 1 0 0.939855 -2.440013 0.270581 9 6 0 2.081863 0.758762 -0.727431 10 6 0 2.074806 -0.799208 -0.699781 11 1 0 3.090062 1.121484 -0.488290 12 1 0 1.871664 1.135321 -1.736744 13 1 0 3.075616 -1.161496 -0.431263 14 1 0 1.876363 -1.209377 -1.698204 15 6 0 -0.756033 0.687894 -0.884982 16 6 0 -0.754505 -0.694900 -0.874777 17 1 0 -0.451026 1.335453 -1.695121 18 1 0 -0.449017 -1.349980 -1.678908 19 8 0 -1.788266 1.142078 -0.068979 20 8 0 -1.792575 -1.140908 -0.058857 21 6 0 -2.599274 0.002473 0.179161 22 1 0 -2.925497 0.007780 1.222272 23 1 0 -3.472099 0.002286 -0.499785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9598739 1.0005547 0.9282702 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.7121070951 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999641 0.025729 -0.000290 0.007436 Ang= 3.07 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=329173426. 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) = -500.508313075 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.000018881 -0.000377178 0.000938903 2 6 0.000209696 -0.000356264 -0.000331072 3 1 -0.000060728 0.000006186 -0.000010881 4 1 -0.000109979 -0.000034844 -0.000006892 5 6 0.000249172 0.000678387 -0.000939230 6 1 -0.000143082 -0.000017524 0.000021990 7 6 -0.000113356 -0.000003143 0.000406948 8 1 0.000028186 0.000021287 -0.000097349 9 6 -0.000036351 -0.000475812 -0.000171299 10 6 0.000046506 0.000577372 0.000008858 11 1 0.000046308 -0.000209565 0.000092014 12 1 0.000011052 -0.000081186 -0.000032613 13 1 0.000068161 0.000120457 0.000105277 14 1 0.000028904 0.000123463 -0.000003275 15 6 0.001134330 0.001514853 -0.000434846 16 6 0.001201424 -0.001751604 -0.000406391 17 1 -0.000080554 -0.000030401 0.000004046 18 1 -0.000188061 -0.000072480 0.000020426 19 8 -0.001441601 0.000198668 -0.000342033 20 8 -0.001110276 -0.000032631 -0.000738599 21 6 -0.000288309 0.000222629 0.001860426 22 1 -0.000168528 0.000043958 0.000233956 23 1 0.000698207 -0.000064630 -0.000178365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860426 RMS 0.000543075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001266341 RMS 0.000247656 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 15 16 17 18 19 20 21 23 24 25 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03836 0.00071 0.00250 0.00334 0.00520 Eigenvalues --- 0.01416 0.01536 0.01600 0.01769 0.02487 Eigenvalues --- 0.02638 0.02839 0.03077 0.03577 0.03775 Eigenvalues --- 0.03909 0.04000 0.04275 0.04551 0.04772 Eigenvalues --- 0.04996 0.06223 0.06938 0.07216 0.07413 Eigenvalues --- 0.07726 0.07774 0.08402 0.08627 0.09784 Eigenvalues --- 0.09999 0.10076 0.10287 0.11312 0.11382 Eigenvalues --- 0.11478 0.12841 0.15275 0.18791 0.19323 Eigenvalues --- 0.23768 0.24619 0.24835 0.25533 0.27308 Eigenvalues --- 0.27944 0.30255 0.30543 0.30670 0.31494 Eigenvalues --- 0.31968 0.32672 0.33670 0.34576 0.34797 Eigenvalues --- 0.35517 0.35548 0.36283 0.36411 0.36514 Eigenvalues --- 0.37618 0.37968 0.49871 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 -0.58216 -0.55586 -0.16527 0.16099 0.14713 R17 D73 D6 D9 D15 1 0.13901 -0.13622 -0.12000 -0.11886 0.11837 RFO step: Lambda0=3.660716415D-06 Lambda=-1.55478158D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01961494 RMS(Int)= 0.00040970 Iteration 2 RMS(Cart)= 0.00050985 RMS(Int)= 0.00013238 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00013238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66471 0.00012 0.00000 0.00096 0.00094 2.66565 R2 2.05270 0.00002 0.00000 0.00014 0.00014 2.05284 R3 2.61102 0.00094 0.00000 0.00302 0.00300 2.61402 R4 2.05261 0.00001 0.00000 0.00026 0.00026 2.05287 R5 2.61524 -0.00030 0.00000 -0.00220 -0.00221 2.61302 R6 2.05667 0.00000 0.00000 -0.00017 -0.00017 2.05650 R7 2.86157 0.00016 0.00000 0.00026 0.00029 2.86186 R8 4.34807 -0.00004 0.00000 -0.00512 -0.00514 4.34292 R9 2.05665 -0.00002 0.00000 -0.00016 -0.00016 2.05649 R10 2.86160 0.00025 0.00000 0.00027 0.00030 2.86190 R11 4.31914 0.00010 0.00000 0.02139 0.02138 4.34052 R12 2.94463 -0.00040 0.00000 -0.00277 -0.00270 2.94193 R13 2.07459 -0.00001 0.00000 -0.00001 -0.00001 2.07458 R14 2.07414 0.00000 0.00000 -0.00015 -0.00015 2.07399 R15 2.07438 0.00005 0.00000 0.00021 0.00021 2.07459 R16 2.07394 -0.00005 0.00000 0.00000 0.00000 2.07394 R17 2.61317 0.00127 0.00000 0.00268 0.00265 2.61582 R18 2.04291 -0.00004 0.00000 -0.00029 -0.00029 2.04262 R19 2.63049 0.00123 0.00000 0.00151 0.00149 2.63198 R20 2.04325 -0.00003 0.00000 -0.00063 -0.00063 2.04261 R21 2.63360 0.00086 0.00000 -0.00152 -0.00150 2.63210 R22 2.68448 0.00016 0.00000 0.00028 0.00024 2.68472 R23 2.68230 0.00049 0.00000 0.00290 0.00290 2.68520 R24 2.06537 0.00027 0.00000 0.00157 0.00157 2.06694 R25 2.08966 -0.00044 0.00000 -0.00195 -0.00195 2.08770 A1 2.09135 0.00002 0.00000 -0.00049 -0.00050 2.09085 A2 2.06925 -0.00011 0.00000 -0.00053 -0.00051 2.06874 A3 2.09636 0.00008 0.00000 0.00022 0.00021 2.09657 A4 2.09151 -0.00008 0.00000 -0.00080 -0.00081 2.09069 A5 2.06801 0.00017 0.00000 0.00101 0.00103 2.06905 A6 2.09683 -0.00008 0.00000 -0.00036 -0.00037 2.09646 A7 2.07680 0.00006 0.00000 0.00003 0.00002 2.07682 A8 2.10826 -0.00026 0.00000 -0.00319 -0.00321 2.10505 A9 1.69422 0.00002 0.00000 0.00439 0.00441 1.69863 A10 2.02167 0.00021 0.00000 0.00234 0.00238 2.02405 A11 1.74258 -0.00011 0.00000 -0.00545 -0.00543 1.73716 A12 1.64208 0.00009 0.00000 0.00277 0.00272 1.64480 A13 2.07457 -0.00004 0.00000 0.00180 0.00177 2.07634 A14 2.10427 -0.00011 0.00000 0.00039 0.00037 2.10464 A15 1.70323 0.00011 0.00000 -0.00370 -0.00368 1.69955 A16 2.02441 0.00013 0.00000 -0.00003 0.00001 2.02441 A17 1.73632 -0.00005 0.00000 0.00027 0.00028 1.73660 A18 1.64736 -0.00002 0.00000 -0.00164 -0.00168 1.64568 A19 1.96904 0.00008 0.00000 0.00036 0.00033 1.96937 A20 1.88575 0.00004 0.00000 -0.00057 -0.00056 1.88519 A21 1.92159 0.00003 0.00000 0.00155 0.00155 1.92315 A22 1.90778 -0.00017 0.00000 -0.00241 -0.00241 1.90537 A23 1.93743 -0.00005 0.00000 -0.00034 -0.00033 1.93710 A24 1.83676 0.00007 0.00000 0.00143 0.00143 1.83818 A25 1.96757 0.00021 0.00000 0.00165 0.00162 1.96919 A26 1.88561 -0.00006 0.00000 -0.00064 -0.00064 1.88498 A27 1.92272 0.00003 0.00000 0.00072 0.00073 1.92345 A28 1.90731 -0.00011 0.00000 -0.00192 -0.00191 1.90540 A29 1.93730 -0.00016 0.00000 -0.00033 -0.00032 1.93697 A30 1.83801 0.00008 0.00000 0.00039 0.00038 1.83839 A31 1.86611 -0.00011 0.00000 0.00211 0.00210 1.86821 A32 1.53934 0.00005 0.00000 0.00501 0.00500 1.54434 A33 1.78583 0.00032 0.00000 0.00169 0.00185 1.78768 A34 2.21957 0.00000 0.00000 -0.00150 -0.00146 2.21811 A35 1.89945 -0.00020 0.00000 0.00183 0.00158 1.90103 A36 2.04101 0.00009 0.00000 -0.00536 -0.00524 2.03577 A37 1.87200 -0.00007 0.00000 -0.00319 -0.00321 1.86878 A38 1.54885 0.00009 0.00000 -0.00420 -0.00420 1.54465 A39 1.77803 0.00033 0.00000 0.00847 0.00864 1.78667 A40 2.21513 0.00001 0.00000 0.00251 0.00256 2.21769 A41 1.90024 -0.00032 0.00000 0.00146 0.00124 1.90148 A42 2.03977 0.00016 0.00000 -0.00418 -0.00405 2.03571 A43 1.83796 0.00028 0.00000 0.01119 0.01025 1.84822 A44 1.83766 0.00043 0.00000 0.01108 0.01024 1.84790 A45 1.86759 0.00007 0.00000 0.00517 0.00445 1.87204 A46 1.91051 0.00027 0.00000 0.00243 0.00260 1.91312 A47 1.92145 -0.00040 0.00000 -0.00331 -0.00313 1.91831 A48 1.91091 0.00037 0.00000 0.00182 0.00197 1.91288 A49 1.92357 -0.00055 0.00000 -0.00547 -0.00527 1.91829 A50 1.92879 0.00024 0.00000 -0.00042 -0.00043 1.92836 D1 0.00309 -0.00002 0.00000 -0.00269 -0.00269 0.00040 D2 2.89833 -0.00001 0.00000 -0.00341 -0.00342 2.89491 D3 -2.89483 0.00001 0.00000 0.00092 0.00093 -2.89390 D4 0.00040 0.00002 0.00000 0.00020 0.00020 0.00061 D5 2.98938 -0.00003 0.00000 -0.00193 -0.00195 2.98743 D6 -0.57926 0.00002 0.00000 -0.00351 -0.00351 -0.58276 D7 1.14968 0.00007 0.00000 0.00180 0.00175 1.15143 D8 0.09218 0.00001 0.00000 0.00178 0.00178 0.09396 D9 2.80672 0.00006 0.00000 0.00021 0.00023 2.80695 D10 -1.74752 0.00011 0.00000 0.00552 0.00548 -1.74204 D11 -2.99037 -0.00004 0.00000 0.00234 0.00236 -2.98800 D12 0.58670 -0.00002 0.00000 -0.00323 -0.00323 0.58347 D13 -1.15320 -0.00004 0.00000 0.00092 0.00096 -1.15223 D14 -0.09590 -0.00003 0.00000 0.00156 0.00156 -0.09434 D15 -2.80202 -0.00002 0.00000 -0.00402 -0.00403 -2.80605 D16 1.74127 -0.00004 0.00000 0.00014 0.00017 1.74143 D17 0.54052 -0.00005 0.00000 0.00980 0.00979 0.55031 D18 -1.57051 0.00009 0.00000 0.01299 0.01298 -1.55753 D19 2.71550 -0.00003 0.00000 0.01079 0.01078 2.72628 D20 -3.01533 -0.00004 0.00000 0.00778 0.00778 -3.00755 D21 1.15683 0.00010 0.00000 0.01098 0.01098 1.16780 D22 -0.84035 -0.00002 0.00000 0.00878 0.00878 -0.83157 D23 -1.21761 -0.00007 0.00000 0.00350 0.00351 -1.21410 D24 2.95454 0.00007 0.00000 0.00669 0.00670 2.96124 D25 0.95737 -0.00005 0.00000 0.00450 0.00450 0.96187 D26 -1.00851 0.00009 0.00000 0.01063 0.01068 -0.99783 D27 3.03222 0.00009 0.00000 0.00997 0.00996 3.04219 D28 0.98668 -0.00003 0.00000 0.01419 0.01403 1.00072 D29 -3.12291 0.00006 0.00000 0.01073 0.01080 -3.11210 D30 0.91783 0.00006 0.00000 0.01008 0.01009 0.92792 D31 -1.12772 -0.00007 0.00000 0.01430 0.01416 -1.11356 D32 1.11624 -0.00016 0.00000 0.00860 0.00865 1.12489 D33 -1.12621 -0.00016 0.00000 0.00795 0.00794 -1.11827 D34 3.11143 -0.00028 0.00000 0.01217 0.01201 3.12344 D35 -0.56397 -0.00007 0.00000 0.00920 0.00921 -0.55476 D36 1.54545 -0.00012 0.00000 0.00740 0.00740 1.55285 D37 -2.73855 -0.00004 0.00000 0.00788 0.00788 -2.73067 D38 3.00117 -0.00002 0.00000 0.00335 0.00335 3.00452 D39 -1.17259 -0.00007 0.00000 0.00154 0.00154 -1.17105 D40 0.82659 0.00001 0.00000 0.00203 0.00203 0.82862 D41 1.20728 0.00002 0.00000 0.00390 0.00390 1.21118 D42 -2.96648 -0.00003 0.00000 0.00210 0.00209 -2.96439 D43 -0.96730 0.00005 0.00000 0.00258 0.00258 -0.96472 D44 0.98442 0.00004 0.00000 0.01030 0.01025 0.99466 D45 -3.05627 0.00008 0.00000 0.01069 0.01071 -3.04556 D46 -1.01047 0.00029 0.00000 0.00617 0.00631 -1.00416 D47 3.09739 0.00002 0.00000 0.01123 0.01116 3.10855 D48 -0.94330 0.00005 0.00000 0.01162 0.01163 -0.93168 D49 1.10250 0.00026 0.00000 0.00710 0.00722 1.10972 D50 -1.13880 0.00014 0.00000 0.01087 0.01083 -1.12796 D51 1.10370 0.00018 0.00000 0.01126 0.01130 1.11500 D52 -3.13368 0.00039 0.00000 0.00674 0.00689 -3.12679 D53 0.01496 -0.00001 0.00000 -0.01209 -0.01209 0.00287 D54 -2.08202 0.00001 0.00000 -0.01102 -0.01102 -2.09304 D55 2.18154 0.00007 0.00000 -0.01016 -0.01017 2.17138 D56 2.11340 -0.00003 0.00000 -0.01424 -0.01424 2.09916 D57 0.01642 -0.00001 0.00000 -0.01318 -0.01318 0.00324 D58 -2.00320 0.00005 0.00000 -0.01232 -0.01232 -2.01553 D59 -2.15133 -0.00007 0.00000 -0.01413 -0.01413 -2.16546 D60 2.03487 -0.00006 0.00000 -0.01307 -0.01306 2.02181 D61 0.01525 0.00000 0.00000 -0.01221 -0.01221 0.00304 D62 0.01303 0.00006 0.00000 -0.01116 -0.01115 0.00188 D63 -1.76387 -0.00001 0.00000 -0.00408 -0.00406 -1.76793 D64 1.92428 0.00026 0.00000 -0.00228 -0.00218 1.92210 D65 1.77438 0.00003 0.00000 -0.00339 -0.00339 1.77100 D66 -0.00252 -0.00004 0.00000 0.00369 0.00370 0.00118 D67 -2.59755 0.00023 0.00000 0.00549 0.00558 -2.59197 D68 -1.90403 -0.00017 0.00000 -0.01491 -0.01498 -1.91901 D69 2.60225 -0.00024 0.00000 -0.00783 -0.00789 2.59436 D70 0.00722 0.00003 0.00000 -0.00603 -0.00601 0.00120 D71 -2.20437 0.00038 0.00000 0.04248 0.04264 -2.16173 D72 -0.23378 0.00032 0.00000 0.04633 0.04647 -0.18731 D73 2.43306 0.00013 0.00000 0.03720 0.03727 2.47034 D74 2.19647 -0.00044 0.00000 -0.03623 -0.03634 2.16013 D75 0.22257 -0.00039 0.00000 -0.03711 -0.03721 0.18536 D76 -2.43445 -0.00013 0.00000 -0.03766 -0.03767 -2.47212 D77 0.37044 -0.00056 0.00000 -0.07008 -0.07006 0.30038 D78 2.43970 0.00007 0.00000 -0.06365 -0.06374 2.37596 D79 -1.72000 0.00028 0.00000 -0.06472 -0.06459 -1.78459 D80 -0.36589 0.00053 0.00000 0.06627 0.06629 -0.29960 D81 -2.43489 -0.00003 0.00000 0.05944 0.05955 -2.37534 D82 1.72318 -0.00022 0.00000 0.06230 0.06220 1.78538 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.116693 0.001800 NO RMS Displacement 0.019582 0.001200 NO Predicted change in Energy=-7.909359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837345 0.686855 1.529599 2 6 0 0.848139 -0.723493 1.505142 3 1 0 0.411698 -1.280900 2.329116 4 1 0 0.393024 1.208757 2.372380 5 6 0 1.119464 1.370086 0.360380 6 1 0 0.972545 2.447966 0.330739 7 6 0 1.140927 -1.361514 0.313836 8 1 0 1.010819 -2.439932 0.247703 9 6 0 2.103843 0.807120 -0.643400 10 6 0 2.117749 -0.749419 -0.668366 11 1 0 3.104759 1.172370 -0.378872 12 1 0 1.901093 1.214482 -1.642135 13 1 0 3.124255 -1.105112 -0.412151 14 1 0 1.925075 -1.127924 -1.680333 15 6 0 -0.732672 0.700831 -0.824233 16 6 0 -0.719991 -0.683121 -0.849151 17 1 0 -0.431294 1.369848 -1.617926 18 1 0 -0.405626 -1.317133 -1.666193 19 8 0 -1.779297 1.128312 -0.010794 20 8 0 -1.759192 -1.159305 -0.053325 21 6 0 -2.560071 -0.027688 0.258335 22 1 0 -2.830012 -0.049875 1.318047 23 1 0 -3.467478 -0.023919 -0.371826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410602 0.000000 3 H 2.166209 1.086332 0.000000 4 H 1.086316 2.166292 2.490103 0.000000 5 C 1.383282 2.401493 3.377066 2.145201 0.000000 6 H 2.134726 3.384207 4.267611 2.457596 1.088251 7 C 2.401262 1.382752 2.144674 3.376870 2.732081 8 H 3.383807 2.133959 2.456539 4.267184 3.813232 9 C 2.518016 2.921609 4.007372 3.490435 1.514432 10 C 2.921193 2.517284 3.489696 4.006902 2.558748 11 H 3.003191 3.498020 4.539197 3.863188 2.127671 12 H 3.386716 3.843151 4.920982 4.288430 2.155278 13 H 3.494495 3.000391 3.860493 4.535110 3.277590 14 H 3.844508 3.386828 4.288285 4.922575 3.324691 15 C 2.829429 3.154940 3.896209 3.426881 2.298176 16 C 3.156038 2.829020 3.426286 3.898239 3.010352 17 H 3.461624 3.971471 4.828689 4.077743 2.513671 18 H 3.971653 3.461459 4.078213 4.829910 3.695137 19 O 3.068307 3.553965 4.009980 3.225673 2.932412 20 O 3.557522 3.068701 3.225457 4.015445 3.854300 21 C 3.697176 3.695208 3.832764 3.836502 3.937405 22 H 3.746602 3.744003 3.611976 3.617144 4.304854 23 H 4.759424 4.757832 4.891124 4.894245 4.849681 6 7 8 9 10 6 H 0.000000 7 C 3.813237 0.000000 8 H 4.888754 1.088250 0.000000 9 C 2.218368 2.558610 3.540073 0.000000 10 C 3.540194 1.514452 2.218629 1.556801 0.000000 11 H 2.583996 3.279794 4.222074 1.097823 2.179740 12 H 2.505178 3.322564 4.209373 1.097508 2.202742 13 H 4.219728 2.127531 2.585298 2.179759 1.097824 14 H 4.211736 2.155496 2.504905 2.202632 1.097483 15 C 2.700779 3.009791 3.748759 2.844260 3.201940 16 C 3.749737 2.296905 2.699106 3.199562 2.844266 17 H 2.632565 3.696475 4.480479 2.773677 3.448272 18 H 4.479181 2.512829 2.632487 3.443253 2.772252 19 O 3.070955 3.851276 4.536952 3.947421 4.375528 20 O 4.541178 2.930254 3.066527 4.374707 3.946766 21 C 4.314334 3.934406 4.309325 4.823082 4.823035 22 H 4.655473 4.300836 4.648655 5.378163 5.377317 23 H 5.130070 4.847339 5.126020 5.639503 5.639951 11 12 13 14 15 11 H 0.000000 12 H 1.745399 0.000000 13 H 2.277808 2.896464 0.000000 14 H 2.894272 2.342841 1.745520 0.000000 15 C 3.891860 2.805266 4.278682 3.337794 0.000000 16 C 4.277000 3.331637 3.891950 2.808040 1.384234 17 H 3.752056 2.337681 4.496804 3.434419 1.080908 18 H 4.491951 3.424997 3.752017 2.338411 2.210889 19 O 4.898105 4.026657 5.403156 4.647616 1.392784 20 O 5.403769 4.642938 4.896912 4.027650 2.260121 21 C 5.825502 5.005672 5.824255 5.008541 2.245457 22 H 6.292450 5.722292 6.289706 5.723925 3.090592 23 H 6.680229 5.654103 6.679936 5.657795 2.865153 16 17 18 19 20 16 C 0.000000 17 H 2.211119 0.000000 18 H 1.080904 2.687537 0.000000 19 O 2.259704 2.111475 3.256918 0.000000 20 O 1.392849 3.256978 2.111491 2.288101 0.000000 21 C 2.245442 3.163092 3.163559 1.420695 1.420949 22 H 3.090296 4.048382 4.048367 2.063479 2.063529 23 H 2.865497 3.565637 3.566893 2.075557 2.075761 21 22 23 21 C 0.000000 22 H 1.093778 0.000000 23 H 1.104765 1.806296 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 0.814953 0.707366 1.465594 2 6 0 0.813068 -0.703233 1.467070 3 1 0 0.371557 -1.241452 2.301040 4 1 0 0.375266 1.248647 2.298524 5 6 0 1.103310 1.366422 0.284085 6 1 0 0.966092 2.444853 0.234597 7 6 0 1.100216 -1.365654 0.287770 8 1 0 0.960423 -2.443893 0.241439 9 6 0 2.082680 0.776273 -0.708923 10 6 0 2.082592 -0.780524 -0.705267 11 1 0 3.086816 1.137313 -0.450898 12 1 0 1.883692 1.167010 -1.715030 13 1 0 3.085835 -1.140479 -0.442299 14 1 0 1.886615 -1.175824 -1.710155 15 6 0 -0.754659 0.692176 -0.888500 16 6 0 -0.754421 -0.692058 -0.887969 17 1 0 -0.447206 1.343753 -1.694280 18 1 0 -0.445694 -1.343784 -1.693137 19 8 0 -1.797473 1.143930 -0.083326 20 8 0 -1.797934 -1.144171 -0.083791 21 6 0 -2.588634 0.000138 0.206808 22 1 0 -2.858860 -0.000135 1.266679 23 1 0 -3.495913 0.000477 -0.423548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9550422 0.9992432 0.9274659 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2616374969 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005674 0.000401 -0.001544 Ang= -0.68 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=329173426. 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) = -500.508383206 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 0.000049315 0.000130736 -0.000142092 2 6 -0.000086237 0.000113515 0.000311303 3 1 0.000005160 0.000007489 0.000009372 4 1 0.000001926 0.000005976 -0.000003377 5 6 -0.000067447 -0.000153069 0.000113755 6 1 0.000009536 0.000000587 0.000021378 7 6 0.000068330 -0.000106456 -0.000266889 8 1 0.000026408 -0.000004886 -0.000029659 9 6 -0.000010925 0.000143609 0.000026520 10 6 -0.000026227 -0.000126287 0.000028187 11 1 -0.000016391 0.000044171 -0.000016842 12 1 -0.000005207 0.000026210 0.000012835 13 1 -0.000018528 -0.000045232 -0.000022483 14 1 -0.000007858 -0.000029707 0.000017004 15 6 0.000019817 -0.000331451 -0.000016917 16 6 0.000047557 0.000269180 -0.000065949 17 1 0.000012252 -0.000010551 -0.000010426 18 1 -0.000035593 -0.000000521 -0.000028181 19 8 0.000051954 0.000098445 0.000023997 20 8 0.000031750 0.000051901 0.000011481 21 6 -0.000038365 -0.000085070 -0.000001007 22 1 -0.000000282 0.000015441 0.000022433 23 1 -0.000010944 -0.000014031 0.000005556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331451 RMS 0.000089483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310722 RMS 0.000043125 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 14 15 16 17 18 19 20 21 23 24 25 26 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03818 0.00096 0.00200 0.00268 0.00514 Eigenvalues --- 0.01415 0.01525 0.01607 0.01774 0.02482 Eigenvalues --- 0.02589 0.02837 0.03071 0.03564 0.03777 Eigenvalues --- 0.03903 0.04000 0.04272 0.04552 0.04779 Eigenvalues --- 0.05000 0.06185 0.06931 0.07215 0.07413 Eigenvalues --- 0.07727 0.07750 0.08402 0.08629 0.09697 Eigenvalues --- 0.10031 0.10048 0.10262 0.11346 0.11374 Eigenvalues --- 0.11499 0.12876 0.15294 0.18814 0.19344 Eigenvalues --- 0.24027 0.24710 0.24951 0.25589 0.27306 Eigenvalues --- 0.28227 0.30256 0.30628 0.30700 0.31495 Eigenvalues --- 0.32000 0.32672 0.33664 0.34751 0.34842 Eigenvalues --- 0.35535 0.35585 0.36305 0.36431 0.36548 Eigenvalues --- 0.37751 0.38134 0.49889 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D76 1 -0.57532 -0.56442 0.16402 -0.16056 0.14199 R17 D73 D6 D9 D15 1 0.14014 -0.13925 -0.12139 -0.11784 0.11683 RFO step: Lambda0=5.895566497D-09 Lambda=-1.49480565D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139293 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66565 0.00002 0.00000 0.00000 0.00000 2.66565 R2 2.05284 0.00000 0.00000 0.00001 0.00001 2.05285 R3 2.61402 -0.00014 0.00000 -0.00049 -0.00049 2.61354 R4 2.05287 0.00000 0.00000 -0.00001 -0.00001 2.05286 R5 2.61302 0.00031 0.00000 0.00085 0.00085 2.61388 R6 2.05650 0.00000 0.00000 0.00002 0.00002 2.05652 R7 2.86186 -0.00005 0.00000 -0.00007 -0.00007 2.86179 R8 4.34292 -0.00001 0.00000 -0.00314 -0.00314 4.33978 R9 2.05649 0.00000 0.00000 0.00001 0.00001 2.05650 R10 2.86190 -0.00009 0.00000 -0.00021 -0.00022 2.86168 R11 4.34052 0.00000 0.00000 0.00254 0.00254 4.34306 R12 2.94193 0.00015 0.00000 0.00056 0.00056 2.94248 R13 2.07458 0.00000 0.00000 -0.00002 -0.00002 2.07457 R14 2.07399 0.00000 0.00000 -0.00003 -0.00003 2.07396 R15 2.07459 -0.00001 0.00000 0.00000 0.00000 2.07458 R16 2.07394 -0.00001 0.00000 0.00002 0.00002 2.07396 R17 2.61582 -0.00023 0.00000 -0.00081 -0.00081 2.61502 R18 2.04262 0.00001 0.00000 0.00006 0.00006 2.04268 R19 2.63198 0.00003 0.00000 0.00025 0.00025 2.63223 R20 2.04261 0.00001 0.00000 0.00000 0.00000 2.04262 R21 2.63210 0.00000 0.00000 -0.00021 -0.00021 2.63189 R22 2.68472 0.00005 0.00000 0.00042 0.00042 2.68514 R23 2.68520 -0.00004 0.00000 -0.00018 -0.00018 2.68502 R24 2.06694 0.00002 0.00000 0.00009 0.00009 2.06703 R25 2.08770 0.00001 0.00000 -0.00001 -0.00001 2.08770 A1 2.09085 -0.00001 0.00000 0.00000 0.00000 2.09085 A2 2.06874 0.00003 0.00000 -0.00001 -0.00001 2.06872 A3 2.09657 -0.00002 0.00000 0.00003 0.00003 2.09660 A4 2.09069 0.00002 0.00000 0.00018 0.00018 2.09088 A5 2.06905 -0.00008 0.00000 -0.00019 -0.00019 2.06885 A6 2.09646 0.00005 0.00000 0.00009 0.00009 2.09655 A7 2.07682 -0.00004 0.00000 -0.00036 -0.00036 2.07646 A8 2.10505 0.00007 0.00000 -0.00004 -0.00004 2.10501 A9 1.69863 0.00003 0.00000 0.00091 0.00091 1.69955 A10 2.02405 -0.00003 0.00000 -0.00016 -0.00016 2.02389 A11 1.73716 0.00002 0.00000 -0.00013 -0.00013 1.73703 A12 1.64480 -0.00005 0.00000 0.00055 0.00055 1.64536 A13 2.07634 0.00002 0.00000 0.00023 0.00023 2.07657 A14 2.10464 0.00001 0.00000 0.00044 0.00044 2.10508 A15 1.69955 -0.00001 0.00000 -0.00048 -0.00048 1.69907 A16 2.02441 -0.00003 0.00000 -0.00027 -0.00027 2.02414 A17 1.73660 0.00002 0.00000 0.00051 0.00051 1.73711 A18 1.64568 -0.00002 0.00000 -0.00097 -0.00097 1.64472 A19 1.96937 0.00000 0.00000 -0.00020 -0.00020 1.96917 A20 1.88519 -0.00002 0.00000 -0.00008 -0.00008 1.88511 A21 1.92315 -0.00001 0.00000 -0.00009 -0.00009 1.92306 A22 1.90537 0.00004 0.00000 0.00036 0.00036 1.90573 A23 1.93710 0.00001 0.00000 0.00005 0.00005 1.93715 A24 1.83818 -0.00001 0.00000 -0.00004 -0.00004 1.83814 A25 1.96919 -0.00003 0.00000 -0.00008 -0.00008 1.96911 A26 1.88498 0.00000 0.00000 0.00026 0.00026 1.88524 A27 1.92345 -0.00002 0.00000 -0.00039 -0.00039 1.92306 A28 1.90540 0.00004 0.00000 0.00035 0.00035 1.90575 A29 1.93697 0.00003 0.00000 0.00016 0.00016 1.93713 A30 1.83839 -0.00002 0.00000 -0.00031 -0.00031 1.83808 A31 1.86821 0.00005 0.00000 0.00078 0.00078 1.86899 A32 1.54434 0.00001 0.00000 0.00089 0.00089 1.54523 A33 1.78768 -0.00008 0.00000 -0.00092 -0.00092 1.78676 A34 2.21811 -0.00003 0.00000 -0.00058 -0.00058 2.21753 A35 1.90103 0.00004 0.00000 0.00030 0.00030 1.90133 A36 2.03577 -0.00001 0.00000 -0.00023 -0.00023 2.03554 A37 1.86878 0.00001 0.00000 -0.00061 -0.00061 1.86817 A38 1.54465 0.00002 0.00000 0.00004 0.00004 1.54469 A39 1.78667 -0.00005 0.00000 -0.00005 -0.00005 1.78662 A40 2.21769 0.00000 0.00000 0.00029 0.00029 2.21798 A41 1.90148 0.00001 0.00000 0.00007 0.00007 1.90155 A42 2.03571 0.00000 0.00000 -0.00003 -0.00003 2.03568 A43 1.84822 -0.00002 0.00000 -0.00006 -0.00006 1.84816 A44 1.84790 0.00003 0.00000 0.00032 0.00032 1.84822 A45 1.87204 -0.00006 0.00000 -0.00003 -0.00003 1.87200 A46 1.91312 0.00000 0.00000 -0.00024 -0.00024 1.91287 A47 1.91831 0.00003 0.00000 0.00024 0.00024 1.91855 A48 1.91288 0.00003 0.00000 0.00014 0.00014 1.91302 A49 1.91829 0.00000 0.00000 0.00001 0.00001 1.91831 A50 1.92836 0.00000 0.00000 -0.00011 -0.00011 1.92825 D1 0.00040 0.00000 0.00000 -0.00039 -0.00039 0.00002 D2 2.89491 -0.00001 0.00000 -0.00003 -0.00003 2.89488 D3 -2.89390 0.00001 0.00000 -0.00048 -0.00048 -2.89438 D4 0.00061 0.00000 0.00000 -0.00012 -0.00012 0.00048 D5 2.98743 0.00000 0.00000 0.00062 0.00062 2.98805 D6 -0.58276 -0.00001 0.00000 -0.00089 -0.00089 -0.58366 D7 1.15143 -0.00003 0.00000 0.00032 0.00032 1.15175 D8 0.09396 0.00001 0.00000 0.00053 0.00053 0.09449 D9 2.80695 0.00000 0.00000 -0.00098 -0.00098 2.80597 D10 -1.74204 -0.00002 0.00000 0.00023 0.00023 -1.74181 D11 -2.98800 0.00001 0.00000 0.00035 0.00035 -2.98766 D12 0.58347 0.00001 0.00000 -0.00062 -0.00062 0.58285 D13 -1.15223 0.00003 0.00000 0.00072 0.00072 -1.15151 D14 -0.09434 0.00000 0.00000 0.00072 0.00072 -0.09362 D15 -2.80605 -0.00001 0.00000 -0.00025 -0.00025 -2.80630 D16 1.74143 0.00002 0.00000 0.00109 0.00109 1.74252 D17 0.55031 0.00003 0.00000 0.00262 0.00262 0.55293 D18 -1.55753 -0.00001 0.00000 0.00234 0.00234 -1.55519 D19 2.72628 0.00003 0.00000 0.00248 0.00248 2.72876 D20 -3.00755 0.00001 0.00000 0.00111 0.00111 -3.00644 D21 1.16780 -0.00002 0.00000 0.00083 0.00083 1.16863 D22 -0.83157 0.00001 0.00000 0.00096 0.00096 -0.83061 D23 -1.21410 0.00001 0.00000 0.00122 0.00122 -1.21289 D24 2.96124 -0.00002 0.00000 0.00094 0.00094 2.96218 D25 0.96187 0.00001 0.00000 0.00107 0.00107 0.96294 D26 -0.99783 -0.00004 0.00000 0.00097 0.00097 -0.99686 D27 3.04219 -0.00002 0.00000 0.00110 0.00110 3.04328 D28 1.00072 -0.00001 0.00000 0.00121 0.00121 1.00192 D29 -3.11210 -0.00001 0.00000 0.00113 0.00113 -3.11097 D30 0.92792 0.00001 0.00000 0.00125 0.00125 0.92917 D31 -1.11356 0.00002 0.00000 0.00136 0.00136 -1.11220 D32 1.12489 0.00002 0.00000 0.00119 0.00119 1.12608 D33 -1.11827 0.00004 0.00000 0.00131 0.00131 -1.11696 D34 3.12344 0.00005 0.00000 0.00142 0.00142 3.12486 D35 -0.55476 0.00001 0.00000 0.00237 0.00237 -0.55239 D36 1.55285 0.00004 0.00000 0.00294 0.00294 1.55578 D37 -2.73067 0.00001 0.00000 0.00251 0.00251 -2.72816 D38 3.00452 -0.00001 0.00000 0.00132 0.00132 3.00585 D39 -1.17105 0.00002 0.00000 0.00189 0.00189 -1.16916 D40 0.82862 -0.00001 0.00000 0.00146 0.00146 0.83008 D41 1.21118 -0.00001 0.00000 0.00130 0.00130 1.21248 D42 -2.96439 0.00001 0.00000 0.00186 0.00186 -2.96253 D43 -0.96472 -0.00002 0.00000 0.00144 0.00144 -0.96328 D44 0.99466 -0.00002 0.00000 0.00095 0.00095 0.99561 D45 -3.04556 -0.00001 0.00000 0.00115 0.00115 -3.04442 D46 -1.00416 -0.00002 0.00000 0.00112 0.00112 -1.00304 D47 3.10855 0.00000 0.00000 0.00119 0.00119 3.10974 D48 -0.93168 0.00001 0.00000 0.00139 0.00139 -0.93029 D49 1.10972 0.00001 0.00000 0.00136 0.00136 1.11108 D50 -1.12796 -0.00002 0.00000 0.00077 0.00077 -1.12719 D51 1.11500 -0.00001 0.00000 0.00097 0.00097 1.11597 D52 -3.12679 -0.00002 0.00000 0.00095 0.00095 -3.12584 D53 0.00287 0.00001 0.00000 -0.00302 -0.00302 -0.00014 D54 -2.09304 0.00000 0.00000 -0.00354 -0.00354 -2.09658 D55 2.17138 -0.00002 0.00000 -0.00346 -0.00346 2.16791 D56 2.09916 0.00001 0.00000 -0.00299 -0.00299 2.09616 D57 0.00324 0.00000 0.00000 -0.00351 -0.00351 -0.00027 D58 -2.01553 -0.00001 0.00000 -0.00344 -0.00344 -2.01896 D59 -2.16546 0.00002 0.00000 -0.00279 -0.00279 -2.16825 D60 2.02181 0.00002 0.00000 -0.00331 -0.00331 2.01850 D61 0.00304 0.00000 0.00000 -0.00324 -0.00324 -0.00020 D62 0.00188 -0.00002 0.00000 -0.00131 -0.00131 0.00058 D63 -1.76793 -0.00005 0.00000 -0.00099 -0.00099 -1.76892 D64 1.92210 -0.00006 0.00000 -0.00162 -0.00162 1.92048 D65 1.77100 0.00002 0.00000 0.00026 0.00026 1.77126 D66 0.00118 -0.00001 0.00000 0.00058 0.00058 0.00177 D67 -2.59197 -0.00002 0.00000 -0.00005 -0.00005 -2.59203 D68 -1.91901 0.00004 0.00000 -0.00076 -0.00076 -1.91977 D69 2.59436 0.00000 0.00000 -0.00044 -0.00044 2.59392 D70 0.00120 -0.00001 0.00000 -0.00108 -0.00108 0.00013 D71 -2.16173 -0.00003 0.00000 0.00133 0.00133 -2.16040 D72 -0.18731 0.00001 0.00000 0.00190 0.00190 -0.18542 D73 2.47034 0.00001 0.00000 0.00085 0.00085 2.47119 D74 2.16013 0.00001 0.00000 -0.00082 -0.00082 2.15931 D75 0.18536 0.00001 0.00000 -0.00014 -0.00014 0.18523 D76 -2.47212 0.00000 0.00000 -0.00081 -0.00081 -2.47293 D77 0.30038 -0.00002 0.00000 -0.00205 -0.00205 0.29833 D78 2.37596 -0.00001 0.00000 -0.00203 -0.00203 2.37393 D79 -1.78459 0.00000 0.00000 -0.00218 -0.00218 -1.78677 D80 -0.29960 0.00000 0.00000 0.00134 0.00134 -0.29826 D81 -2.37534 0.00002 0.00000 0.00157 0.00157 -2.37376 D82 1.78538 0.00000 0.00000 0.00161 0.00161 1.78699 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.005585 0.001800 NO RMS Displacement 0.001393 0.001200 NO Predicted change in Energy=-7.444059D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835983 0.686612 1.529386 2 6 0 0.848127 -0.723736 1.505552 3 1 0 0.412411 -1.281362 2.329753 4 1 0 0.390983 1.208465 2.371844 5 6 0 1.117761 1.369454 0.360161 6 1 0 0.970265 2.447270 0.330538 7 6 0 1.141864 -1.361974 0.314074 8 1 0 1.012609 -2.440494 0.247853 9 6 0 2.103834 0.807490 -0.642461 10 6 0 2.117483 -0.749322 -0.668803 11 1 0 3.104226 1.172680 -0.375917 12 1 0 1.902684 1.215832 -1.641105 13 1 0 3.124276 -1.105737 -0.414740 14 1 0 1.923027 -1.127095 -1.680713 15 6 0 -0.731758 0.700092 -0.825254 16 6 0 -0.720151 -0.683450 -0.849739 17 1 0 -0.430062 1.368162 -1.619670 18 1 0 -0.406218 -1.318213 -1.666367 19 8 0 -1.778526 1.129078 -0.012563 20 8 0 -1.759221 -1.158649 -0.053352 21 6 0 -2.559274 -0.026698 0.258767 22 1 0 -2.827366 -0.047783 1.319021 23 1 0 -3.467857 -0.023330 -0.369693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410602 0.000000 3 H 2.166315 1.086325 0.000000 4 H 1.086320 2.166297 2.490275 0.000000 5 C 1.383025 2.401263 3.376927 2.144992 0.000000 6 H 2.134287 3.383910 4.267406 2.457059 1.088264 7 C 2.401511 1.383203 2.145126 3.377188 2.731924 8 H 3.384128 2.134508 2.457262 4.267630 3.813054 9 C 2.517733 2.921543 4.007277 3.490083 1.514396 10 C 2.921675 2.517884 3.490225 4.007402 2.558794 11 H 3.001894 3.496613 4.537492 3.861757 2.127575 12 H 3.386730 3.843887 4.921850 4.288247 2.155174 13 H 3.496917 3.002383 3.862291 4.537783 3.279200 14 H 3.843949 3.386798 4.288310 4.921913 3.323610 15 C 2.828838 3.155309 3.897352 3.426431 2.296513 16 C 3.155767 2.829932 3.427735 3.897764 3.009352 17 H 3.461782 3.972004 4.829874 4.078211 2.513064 18 H 3.971804 3.462348 4.079275 4.829780 3.694981 19 O 3.067416 3.554841 4.012091 3.224666 2.930048 20 O 3.556000 3.068809 3.226489 4.013500 3.852184 21 C 3.694733 3.694687 3.833286 3.833371 3.934477 22 H 3.742154 3.741785 3.611018 3.611699 4.300232 23 H 4.757474 4.757608 4.891435 4.891216 4.847724 6 7 8 9 10 6 H 0.000000 7 C 3.813142 0.000000 8 H 4.888647 1.088255 0.000000 9 C 2.218238 2.558695 3.540174 0.000000 10 C 3.540196 1.514338 2.218347 1.557095 0.000000 11 H 2.584075 3.278936 4.221253 1.097813 2.180261 12 H 2.504640 3.323651 4.210596 1.097494 2.203030 13 H 4.221263 2.127624 2.584519 2.180275 1.097822 14 H 4.210579 2.155124 2.504645 2.203016 1.097492 15 C 2.699142 3.010090 3.749354 2.843506 3.200539 16 C 3.748595 2.298251 2.700810 3.200118 2.844159 17 H 2.632242 3.696479 4.480491 2.773070 3.446428 18 H 4.478972 2.514084 2.633785 3.444903 2.772695 19 O 3.067768 3.852364 4.538733 3.946252 4.374691 20 O 4.538735 2.931320 3.068696 4.374465 3.946537 21 C 4.310836 3.935028 4.311019 4.822101 4.822305 22 H 4.650203 4.300210 4.649503 5.375466 5.375419 23 H 5.127486 4.848612 5.128219 5.639894 5.640262 11 12 13 14 15 11 H 0.000000 12 H 1.745356 0.000000 13 H 2.278836 2.895850 0.000000 14 H 2.895978 2.343351 1.745320 0.000000 15 C 3.891017 2.805688 4.277679 3.334413 0.000000 16 C 4.277334 3.333586 3.891937 2.806017 1.383807 17 H 3.751843 2.337812 4.495036 3.430315 1.080942 18 H 4.493665 3.428273 3.751814 2.337117 2.210656 19 O 4.896447 4.026286 5.403111 4.644840 1.392917 20 O 5.402986 4.644208 4.897136 4.025947 2.259742 21 C 5.823793 5.006243 5.824146 5.006345 2.245694 22 H 6.288571 5.721227 6.288659 5.720975 3.090114 23 H 6.680027 5.656388 6.680558 5.656740 2.866551 16 17 18 19 20 16 C 0.000000 17 H 2.210442 0.000000 18 H 1.080906 2.686886 0.000000 19 O 2.259708 2.111471 3.256920 0.000000 20 O 1.392736 3.256500 2.111372 2.288173 0.000000 21 C 2.245547 3.163496 3.163827 1.420917 1.420851 22 H 3.089975 4.048194 4.048269 2.063537 2.063580 23 H 2.866373 3.567477 3.568153 2.075916 2.075683 21 22 23 21 C 0.000000 22 H 1.093826 0.000000 23 H 1.104761 1.806261 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 0.813376 0.706345 1.466037 2 6 0 0.813469 -0.704256 1.467074 3 1 0 0.372987 -1.243521 2.300903 4 1 0 0.372831 1.246753 2.299087 5 6 0 1.101004 1.366034 0.285004 6 1 0 0.962723 2.444380 0.236357 7 6 0 1.101769 -1.365889 0.287084 8 1 0 0.963306 -2.444266 0.239866 9 6 0 2.082262 0.778076 -0.707384 10 6 0 2.082609 -0.779019 -0.706272 11 1 0 3.085732 1.139349 -0.447147 12 1 0 1.884631 1.170450 -1.713107 13 1 0 3.086314 -1.139487 -0.445790 14 1 0 1.884956 -1.172900 -1.711398 15 6 0 -0.754140 0.691698 -0.888746 16 6 0 -0.754355 -0.692109 -0.888833 17 1 0 -0.446729 1.343056 -1.694765 18 1 0 -0.445838 -1.343830 -1.694087 19 8 0 -1.797223 1.143874 -0.083926 20 8 0 -1.797464 -1.144299 -0.084371 21 6 0 -2.587824 -0.000227 0.207604 22 1 0 -2.856110 -0.000324 1.268018 23 1 0 -3.496331 -0.000179 -0.420975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547271 0.9995243 0.9277871 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2903014958 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000332 0.000036 -0.000195 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383815 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 -0.000015946 -0.000039626 0.000082728 2 6 0.000040505 -0.000073920 -0.000090182 3 1 -0.000003510 -0.000001852 -0.000003705 4 1 -0.000003415 -0.000000908 -0.000001768 5 6 0.000032570 0.000053790 -0.000076320 6 1 -0.000001398 0.000001081 -0.000002244 7 6 -0.000049008 0.000061891 0.000085479 8 1 0.000007319 -0.000000539 0.000003907 9 6 -0.000006509 0.000006413 0.000003569 10 6 -0.000008325 -0.000002691 -0.000001754 11 1 -0.000001738 0.000003852 -0.000003023 12 1 -0.000000545 0.000000179 0.000000295 13 1 -0.000001305 -0.000002460 0.000001004 14 1 0.000001922 -0.000002309 -0.000000972 15 6 -0.000010561 0.000097629 -0.000023537 16 6 0.000035666 -0.000071535 -0.000000272 17 1 0.000006101 -0.000000692 0.000004361 18 1 -0.000013941 0.000001643 -0.000006174 19 8 -0.000009018 -0.000039001 -0.000017024 20 8 0.000004329 -0.000037621 0.000024896 21 6 -0.000008049 0.000039895 0.000022281 22 1 -0.000000566 -0.000006388 0.000001219 23 1 0.000005423 0.000013167 -0.000002764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097629 RMS 0.000032032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098697 RMS 0.000014002 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 14 15 16 17 18 19 20 21 23 24 25 26 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03820 -0.00007 0.00223 0.00358 0.00500 Eigenvalues --- 0.01413 0.01510 0.01588 0.01781 0.02484 Eigenvalues --- 0.02566 0.02836 0.03066 0.03567 0.03778 Eigenvalues --- 0.03893 0.03999 0.04270 0.04554 0.04782 Eigenvalues --- 0.05001 0.06174 0.06926 0.07215 0.07411 Eigenvalues --- 0.07719 0.07737 0.08399 0.08630 0.09621 Eigenvalues --- 0.10049 0.10053 0.10249 0.11360 0.11382 Eigenvalues --- 0.11540 0.12887 0.15296 0.18818 0.19413 Eigenvalues --- 0.24181 0.24714 0.24983 0.25592 0.27306 Eigenvalues --- 0.28246 0.30256 0.30654 0.30815 0.31496 Eigenvalues --- 0.32037 0.32675 0.33668 0.34780 0.35088 Eigenvalues --- 0.35537 0.35614 0.36326 0.36434 0.36598 Eigenvalues --- 0.37875 0.38233 0.49902 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 R17 1 -0.57059 -0.56953 0.16441 -0.16080 0.14036 D76 D73 D6 D9 D15 1 0.14023 -0.13855 -0.12259 -0.11803 0.11605 RFO step: Lambda0=3.560851117D-09 Lambda=-6.98863526D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.068 Iteration 1 RMS(Cart)= 0.10288387 RMS(Int)= 0.02325622 Iteration 2 RMS(Cart)= 0.02064935 RMS(Int)= 0.00220026 Iteration 3 RMS(Cart)= 0.00047444 RMS(Int)= 0.00215313 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00215313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66565 0.00002 0.00000 0.00460 0.00568 2.67134 R2 2.05285 0.00000 0.00000 -0.00075 -0.00075 2.05210 R3 2.61354 0.00009 0.00000 0.02305 0.02365 2.63719 R4 2.05286 0.00000 0.00000 0.00138 0.00138 2.05424 R5 2.61388 -0.00010 0.00000 -0.02795 -0.02751 2.58637 R6 2.05652 0.00000 0.00000 0.00021 0.00021 2.05673 R7 2.86179 -0.00001 0.00000 -0.00111 -0.00123 2.86057 R8 4.33978 0.00000 0.00000 -0.14054 -0.14073 4.19905 R9 2.05650 0.00000 0.00000 0.00056 0.00056 2.05707 R10 2.86168 0.00001 0.00000 -0.00262 -0.00281 2.85888 R11 4.34306 -0.00001 0.00000 0.15468 0.15449 4.49756 R12 2.94248 0.00002 0.00000 0.00421 0.00376 2.94625 R13 2.07457 0.00000 0.00000 0.00025 0.00025 2.07482 R14 2.07396 0.00000 0.00000 -0.00230 -0.00230 2.07166 R15 2.07458 0.00000 0.00000 0.00052 0.00052 2.07510 R16 2.07396 0.00000 0.00000 0.00211 0.00211 2.07607 R17 2.61502 0.00006 0.00000 0.01081 0.00958 2.62460 R18 2.04268 0.00000 0.00000 0.00107 0.00107 2.04376 R19 2.63223 -0.00001 0.00000 -0.00313 -0.00389 2.62834 R20 2.04262 0.00000 0.00000 -0.00237 -0.00237 2.04025 R21 2.63189 0.00003 0.00000 -0.01217 -0.01179 2.62010 R22 2.68514 -0.00001 0.00000 -0.00897 -0.00889 2.67625 R23 2.68502 0.00004 0.00000 0.01962 0.02044 2.70546 R24 2.06703 0.00000 0.00000 0.00318 0.00318 2.07021 R25 2.08770 0.00000 0.00000 -0.00284 -0.00284 2.08486 A1 2.09085 0.00001 0.00000 0.00433 0.00516 2.09601 A2 2.06872 -0.00002 0.00000 -0.01583 -0.01748 2.05124 A3 2.09660 0.00001 0.00000 0.00767 0.00841 2.10501 A4 2.09088 -0.00001 0.00000 -0.00442 -0.00340 2.08747 A5 2.06885 0.00002 0.00000 0.01546 0.01371 2.08256 A6 2.09655 -0.00001 0.00000 -0.01153 -0.01073 2.08582 A7 2.07646 0.00001 0.00000 0.00169 0.00132 2.07778 A8 2.10501 -0.00002 0.00000 -0.03525 -0.04023 2.06477 A9 1.69955 0.00000 0.00000 0.03601 0.03807 1.73761 A10 2.02389 0.00001 0.00000 0.00017 0.00172 2.02560 A11 1.73703 0.00000 0.00000 -0.01688 -0.01670 1.72033 A12 1.64536 0.00000 0.00000 0.05954 0.05886 1.70422 A13 2.07657 -0.00001 0.00000 -0.00400 -0.00389 2.07269 A14 2.10508 0.00001 0.00000 0.03822 0.03306 2.13814 A15 1.69907 0.00002 0.00000 -0.02786 -0.02566 1.67341 A16 2.02414 0.00000 0.00000 -0.00503 -0.00289 2.02125 A17 1.73711 0.00000 0.00000 0.02759 0.02780 1.76492 A18 1.64472 -0.00001 0.00000 -0.06857 -0.06950 1.57522 A19 1.96917 -0.00001 0.00000 0.00223 -0.00863 1.96054 A20 1.88511 0.00000 0.00000 -0.02003 -0.01709 1.86802 A21 1.92306 0.00000 0.00000 0.01200 0.01578 1.93884 A22 1.90573 0.00000 0.00000 0.00162 0.00459 1.91033 A23 1.93715 0.00001 0.00000 -0.00205 0.00126 1.93841 A24 1.83814 0.00000 0.00000 0.00578 0.00419 1.84234 A25 1.96911 0.00001 0.00000 -0.00278 -0.01320 1.95592 A26 1.88524 -0.00001 0.00000 0.01674 0.02007 1.90531 A27 1.92306 0.00000 0.00000 -0.01101 -0.00782 1.91525 A28 1.90575 0.00000 0.00000 0.00313 0.00663 1.91238 A29 1.93713 0.00000 0.00000 0.00531 0.00797 1.94510 A30 1.83808 0.00000 0.00000 -0.01142 -0.01299 1.82509 A31 1.86899 -0.00001 0.00000 0.03390 0.03199 1.90098 A32 1.54523 0.00000 0.00000 0.05612 0.05706 1.60229 A33 1.78676 0.00001 0.00000 -0.02925 -0.02695 1.75982 A34 2.21753 0.00001 0.00000 -0.01814 -0.02019 2.19734 A35 1.90133 -0.00001 0.00000 -0.00479 -0.00688 1.89445 A36 2.03554 0.00001 0.00000 -0.01380 -0.01262 2.02292 A37 1.86817 0.00000 0.00000 -0.03715 -0.03970 1.82847 A38 1.54469 0.00001 0.00000 -0.02623 -0.02521 1.51947 A39 1.78662 -0.00001 0.00000 0.01841 0.02161 1.80823 A40 2.21798 -0.00001 0.00000 0.01323 0.01224 2.23022 A41 1.90155 0.00000 0.00000 0.01305 0.01160 1.91315 A42 2.03568 0.00000 0.00000 -0.00038 0.00028 2.03596 A43 1.84816 0.00002 0.00000 0.03609 0.02662 1.87479 A44 1.84822 -0.00001 0.00000 0.01604 0.00900 1.85722 A45 1.87200 0.00001 0.00000 0.01119 0.00558 1.87759 A46 1.91287 0.00001 0.00000 0.00967 0.01055 1.92342 A47 1.91855 -0.00002 0.00000 -0.00595 -0.00404 1.91451 A48 1.91302 -0.00001 0.00000 -0.01088 -0.00945 1.90357 A49 1.91831 0.00001 0.00000 0.00181 0.00315 1.92145 A50 1.92825 0.00000 0.00000 -0.00537 -0.00547 1.92278 D1 0.00002 0.00000 0.00000 -0.03593 -0.03604 -0.03603 D2 2.89488 0.00000 0.00000 -0.03977 -0.03946 2.85541 D3 -2.89438 0.00000 0.00000 -0.01975 -0.02030 -2.91468 D4 0.00048 0.00000 0.00000 -0.02359 -0.02372 -0.02324 D5 2.98805 0.00000 0.00000 0.03685 0.03742 3.02547 D6 -0.58366 0.00000 0.00000 -0.05046 -0.04844 -0.63209 D7 1.15175 0.00000 0.00000 0.03433 0.03334 1.18508 D8 0.09449 0.00000 0.00000 0.05359 0.05374 0.14824 D9 2.80597 0.00000 0.00000 -0.03373 -0.03211 2.77386 D10 -1.74181 0.00000 0.00000 0.05106 0.04966 -1.69215 D11 -2.98766 -0.00001 0.00000 0.02112 0.02022 -2.96744 D12 0.58285 0.00000 0.00000 -0.05425 -0.05634 0.52652 D13 -1.15151 0.00000 0.00000 0.03552 0.03628 -1.11523 D14 -0.09362 -0.00001 0.00000 0.01831 0.01786 -0.07576 D15 -2.80630 0.00000 0.00000 -0.05706 -0.05869 -2.86499 D16 1.74252 0.00000 0.00000 0.03271 0.03393 1.77645 D17 0.55293 -0.00001 0.00000 0.21028 0.20944 0.76236 D18 -1.55519 -0.00001 0.00000 0.22053 0.22041 -1.33477 D19 2.72876 -0.00001 0.00000 0.21843 0.21678 2.94553 D20 -3.00644 0.00000 0.00000 0.12617 0.12642 -2.88002 D21 1.16863 0.00000 0.00000 0.13642 0.13740 1.30603 D22 -0.83061 0.00000 0.00000 0.13432 0.13376 -0.69686 D23 -1.21289 0.00000 0.00000 0.13789 0.13878 -1.07410 D24 2.96218 0.00000 0.00000 0.14815 0.14976 3.11194 D25 0.96294 0.00000 0.00000 0.14604 0.14612 1.10906 D26 -0.99686 0.00002 0.00000 0.07401 0.07503 -0.92183 D27 3.04328 0.00001 0.00000 0.06528 0.06452 3.10781 D28 1.00192 0.00000 0.00000 0.06879 0.06715 1.06907 D29 -3.11097 0.00001 0.00000 0.06663 0.06762 -3.04335 D30 0.92917 0.00000 0.00000 0.05790 0.05712 0.98628 D31 -1.11220 -0.00001 0.00000 0.06141 0.05975 -1.05245 D32 1.12608 0.00000 0.00000 0.05580 0.05542 1.18150 D33 -1.11696 -0.00001 0.00000 0.04708 0.04491 -1.07205 D34 3.12486 -0.00001 0.00000 0.05059 0.04754 -3.11078 D35 -0.55239 -0.00001 0.00000 0.21381 0.21370 -0.33869 D36 1.55578 -0.00001 0.00000 0.22743 0.22734 1.78313 D37 -2.72816 -0.00001 0.00000 0.21732 0.21876 -2.50939 D38 3.00585 0.00000 0.00000 0.14077 0.13981 -3.13753 D39 -1.16916 0.00000 0.00000 0.15439 0.15344 -1.01572 D40 0.83008 0.00000 0.00000 0.14428 0.14487 0.97495 D41 1.21248 0.00001 0.00000 0.14598 0.14423 1.35671 D42 -2.96253 0.00001 0.00000 0.15960 0.15787 -2.80466 D43 -0.96328 0.00000 0.00000 0.14950 0.14929 -0.81399 D44 0.99561 0.00001 0.00000 0.07194 0.07117 1.06678 D45 -3.04442 0.00001 0.00000 0.06850 0.06867 -2.97574 D46 -1.00304 0.00001 0.00000 0.06352 0.06452 -0.93852 D47 3.10974 0.00000 0.00000 0.06708 0.06667 -3.10678 D48 -0.93029 0.00000 0.00000 0.06364 0.06417 -0.86612 D49 1.11108 0.00001 0.00000 0.05866 0.06002 1.17110 D50 -1.12719 0.00000 0.00000 0.05103 0.05191 -1.07528 D51 1.11597 0.00000 0.00000 0.04759 0.04941 1.16538 D52 -3.12584 0.00001 0.00000 0.04261 0.04526 -3.08058 D53 -0.00014 0.00000 0.00000 -0.27366 -0.27287 -0.27301 D54 -2.09658 0.00000 0.00000 -0.29516 -0.29419 -2.39077 D55 2.16791 0.00000 0.00000 -0.28618 -0.28692 1.88100 D56 2.09616 -0.00001 0.00000 -0.29640 -0.29673 1.79943 D57 -0.00027 0.00000 0.00000 -0.31789 -0.31805 -0.31833 D58 -2.01896 0.00000 0.00000 -0.30892 -0.31078 -2.32975 D59 -2.16825 0.00000 0.00000 -0.28958 -0.28816 -2.45641 D60 2.01850 0.00000 0.00000 -0.31108 -0.30948 1.70902 D61 -0.00020 0.00000 0.00000 -0.30211 -0.30221 -0.30241 D62 0.00058 0.00001 0.00000 -0.08431 -0.08432 -0.08374 D63 -1.76892 0.00000 0.00000 -0.02446 -0.02322 -1.79214 D64 1.92048 0.00000 0.00000 -0.07498 -0.07355 1.84692 D65 1.77126 0.00000 0.00000 0.01050 0.00915 1.78041 D66 0.00177 -0.00001 0.00000 0.07035 0.07025 0.07202 D67 -2.59203 0.00000 0.00000 0.01983 0.01991 -2.57211 D68 -1.91977 0.00001 0.00000 -0.06468 -0.06522 -1.98499 D69 2.59392 0.00000 0.00000 -0.00484 -0.00412 2.58980 D70 0.00013 0.00000 0.00000 -0.05535 -0.05446 -0.05433 D71 -2.16040 0.00001 0.00000 0.14139 0.14386 -2.01654 D72 -0.18542 0.00000 0.00000 0.16403 0.16470 -0.02071 D73 2.47119 0.00000 0.00000 0.09576 0.09576 2.56694 D74 2.15931 0.00000 0.00000 -0.10786 -0.10975 2.04956 D75 0.18523 0.00000 0.00000 -0.07968 -0.07966 0.10557 D76 -2.47293 0.00000 0.00000 -0.12850 -0.12746 -2.60039 D77 0.29833 0.00000 0.00000 -0.21316 -0.21330 0.08503 D78 2.37393 0.00000 0.00000 -0.21436 -0.21549 2.15843 D79 -1.78677 0.00000 0.00000 -0.21862 -0.21811 -2.00488 D80 -0.29826 0.00000 0.00000 0.18277 0.18161 -0.11665 D81 -2.37376 -0.00001 0.00000 0.17073 0.17102 -2.20275 D82 1.78699 -0.00001 0.00000 0.18326 0.18184 1.96884 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.532844 0.001800 NO RMS Displacement 0.114058 0.001200 NO Predicted change in Energy=-6.146618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738991 0.674037 1.509877 2 6 0 0.854036 -0.734846 1.499664 3 1 0 0.446587 -1.312904 2.325211 4 1 0 0.216880 1.171828 2.321564 5 6 0 1.018482 1.352605 0.322880 6 1 0 0.833122 2.423790 0.270297 7 6 0 1.201991 -1.370516 0.338612 8 1 0 1.128932 -2.455679 0.293518 9 6 0 2.129021 0.825763 -0.560617 10 6 0 2.082493 -0.725551 -0.708985 11 1 0 3.078250 1.120158 -0.093948 12 1 0 2.119020 1.315811 -1.541214 13 1 0 3.098647 -1.133574 -0.626741 14 1 0 1.745419 -1.023268 -1.711324 15 6 0 -0.694731 0.659243 -0.910659 16 6 0 -0.738007 -0.728657 -0.881574 17 1 0 -0.381142 1.266489 -1.748858 18 1 0 -0.415361 -1.416715 -1.648468 19 8 0 -1.765165 1.150769 -0.171022 20 8 0 -1.784464 -1.144867 -0.072831 21 6 0 -2.500508 0.036779 0.302218 22 1 0 -2.582846 0.073939 1.393997 23 1 0 -3.504548 0.032657 -0.155024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413610 0.000000 3 H 2.167534 1.087057 0.000000 4 H 1.085924 2.171841 2.495330 0.000000 5 C 1.395540 2.401940 3.382504 2.161014 0.000000 6 H 2.146404 3.389508 4.281934 2.480899 1.088375 7 C 2.401340 1.368646 2.126154 3.371358 2.729343 8 H 3.380341 2.119344 2.428849 4.254834 3.809999 9 C 2.498429 2.881986 3.966419 3.476063 1.513746 10 C 2.947405 2.527316 3.496787 4.032963 2.552568 11 H 2.871134 3.305717 4.324092 3.744971 2.114337 12 H 3.409621 3.879732 4.965523 4.308123 2.165037 13 H 3.660679 3.117508 3.972355 4.723553 3.377862 14 H 3.777549 3.344875 4.250231 4.839324 3.211105 15 C 2.813320 3.186192 3.957628 3.397211 2.222041 16 C 3.141355 2.864425 3.468152 3.844963 2.977854 17 H 3.496434 4.010474 4.892488 4.115207 2.501692 18 H 3.959661 3.462231 4.067414 4.781364 3.689343 19 O 3.053439 3.634137 4.146409 3.184640 2.834320 20 O 3.490158 3.098796 3.279699 3.886590 3.774978 21 C 3.515521 3.644482 3.820931 3.570755 3.757009 22 H 3.377595 3.532345 3.459474 3.147095 3.968859 23 H 4.603356 4.724861 4.855262 4.613050 4.735869 6 7 8 9 10 6 H 0.000000 7 C 3.812806 0.000000 8 H 4.888482 1.088553 0.000000 9 C 2.218888 2.547869 3.535192 0.000000 10 C 3.526794 1.512853 2.215318 1.559087 0.000000 11 H 2.621589 3.148161 4.091037 1.097946 2.185508 12 H 2.482484 3.404562 4.309368 1.096275 2.204791 13 H 4.311858 2.141343 2.544526 2.187132 1.098096 14 H 4.079376 2.148983 2.539931 2.211377 1.098606 15 C 2.615839 3.046006 3.805066 2.850234 3.109872 16 C 3.705829 2.380006 2.801590 3.277053 2.825777 17 H 2.625027 3.717209 4.506236 2.811952 3.334526 18 H 4.471000 2.562508 2.689906 3.561741 2.756739 19 O 2.926848 3.926910 4.647372 3.927098 4.314448 20 O 4.439009 3.023097 3.215636 4.408705 3.941304 21 C 4.100235 3.961098 4.402869 4.774884 4.754743 22 H 4.295734 4.186321 4.624643 5.156301 5.179490 23 H 4.971297 4.935998 5.278460 5.703562 5.665403 11 12 13 14 15 11 H 0.000000 12 H 1.747278 0.000000 13 H 2.315943 2.792027 0.000000 14 H 2.997768 2.374827 1.737732 0.000000 15 C 3.887782 2.957343 4.205297 3.070218 0.000000 16 C 4.313037 3.574574 3.866369 2.634897 1.388879 17 H 3.837647 2.509255 4.373601 3.125165 1.081510 18 H 4.588853 3.728443 3.670469 2.197207 2.220814 19 O 4.844125 4.122083 5.392826 4.407172 1.390860 20 O 5.364398 4.842342 4.914439 3.893522 2.268102 21 C 5.696771 5.135582 5.795103 4.817254 2.262600 22 H 5.946139 5.680252 6.149865 5.438819 3.036280 23 H 6.672302 5.932329 6.721964 5.576665 2.976351 16 17 18 19 20 16 C 0.000000 17 H 2.204573 0.000000 18 H 1.079653 2.685300 0.000000 19 O 2.256586 2.102018 3.255272 0.000000 20 O 1.386495 3.254692 2.104988 2.297817 0.000000 21 C 2.256915 3.195436 3.204007 1.416213 1.431666 22 H 3.037403 4.018360 4.022019 2.068199 2.067484 23 H 2.959937 3.717300 3.724800 2.067821 2.086147 21 22 23 21 C 0.000000 22 H 1.095510 0.000000 23 H 1.103261 1.802971 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 0.721267 0.615546 1.500455 2 6 0 0.849566 -0.790360 1.427917 3 1 0 0.454513 -1.407773 2.230680 4 1 0 0.201253 1.072386 2.337182 5 6 0 0.984405 1.347841 0.341993 6 1 0 0.788472 2.418426 0.337630 7 6 0 1.193831 -1.371450 0.237536 8 1 0 1.130683 -2.454288 0.145756 9 6 0 2.092477 0.870887 -0.572402 10 6 0 2.059414 -0.672883 -0.787888 11 1 0 3.042734 1.154010 -0.100875 12 1 0 2.069655 1.403023 -1.530592 13 1 0 3.080038 -1.074090 -0.731561 14 1 0 1.716826 -0.929996 -1.799551 15 6 0 -0.732392 0.692012 -0.906992 16 6 0 -0.762272 -0.696197 -0.938101 17 1 0 -0.431573 1.338213 -1.720378 18 1 0 -0.439529 -1.347025 -1.736794 19 8 0 -1.801228 1.140340 -0.138173 20 8 0 -1.797956 -1.157474 -0.140009 21 6 0 -2.522010 -0.000364 0.291860 22 1 0 -2.595586 -0.011562 1.384839 23 1 0 -3.529745 0.005548 -0.157159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9406556 1.0105486 0.9404219 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.3019414209 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= 225 RedAO= T EigKep= 1.06D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999615 -0.026239 0.001355 -0.008974 Ang= -3.18 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=329173426. 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) = -500.507086785 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 0.000987125 0.002144468 -0.007542878 2 6 -0.004227218 0.007389247 0.009575713 3 1 0.000351907 0.000282527 0.000377956 4 1 0.000486858 0.000128741 0.000312572 5 6 -0.000511540 -0.002798554 0.007712946 6 1 -0.000680935 -0.000225591 0.000375264 7 6 0.002910785 -0.006849432 -0.010728351 8 1 -0.000201768 -0.000017327 -0.000484081 9 6 0.000775499 -0.002963689 -0.001332638 10 6 0.001598710 0.002490344 -0.000032296 11 1 0.000587147 -0.001050379 -0.000366206 12 1 -0.000764305 -0.000524743 -0.000450356 13 1 0.000393323 0.001045881 0.001071069 14 1 0.000664042 0.000778372 -0.000263115 15 6 0.000668074 -0.007014645 0.000791619 16 6 -0.000616890 0.002709421 0.001289841 17 1 0.000137293 0.000171122 0.000100267 18 1 -0.000054708 -0.000330312 0.000497242 19 8 -0.002650902 0.004076287 0.000995093 20 8 -0.000055577 0.004273095 -0.001293061 21 6 -0.000006889 -0.002949725 -0.000556952 22 1 -0.000152039 0.000215674 -0.000000192 23 1 0.000362009 -0.000980781 -0.000049457 ------------------------------------------------------------------- Cartesian Forces: Max 0.010728351 RMS 0.002966553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010404552 RMS 0.001358881 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03814 0.00011 0.00087 0.00363 0.00513 Eigenvalues --- 0.01412 0.01524 0.01588 0.01780 0.02485 Eigenvalues --- 0.02567 0.02834 0.03066 0.03555 0.03773 Eigenvalues --- 0.03894 0.03995 0.04271 0.04554 0.04777 Eigenvalues --- 0.05006 0.06171 0.06922 0.07216 0.07399 Eigenvalues --- 0.07725 0.07740 0.08376 0.08623 0.09666 Eigenvalues --- 0.10063 0.10078 0.10251 0.11312 0.11372 Eigenvalues --- 0.11532 0.12897 0.15295 0.18688 0.19443 Eigenvalues --- 0.24422 0.24805 0.25159 0.25860 0.27282 Eigenvalues --- 0.28921 0.30256 0.30658 0.30887 0.31491 Eigenvalues --- 0.32053 0.32674 0.33662 0.34783 0.35186 Eigenvalues --- 0.35556 0.35658 0.36324 0.36465 0.36625 Eigenvalues --- 0.37968 0.38395 0.49878 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 R17 1 -0.57267 -0.56747 0.16250 -0.16219 0.13996 D73 D76 D6 D15 D12 1 -0.13971 0.13686 -0.12006 0.11936 0.11599 RFO step: Lambda0=2.207359381D-06 Lambda=-1.72546621D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04013807 RMS(Int)= 0.00121322 Iteration 2 RMS(Cart)= 0.00152100 RMS(Int)= 0.00033053 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00033053 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67134 -0.00218 0.00000 -0.00460 -0.00461 2.66672 R2 2.05210 0.00006 0.00000 0.00075 0.00075 2.05285 R3 2.63719 -0.00701 0.00000 -0.02221 -0.02217 2.61502 R4 2.05424 0.00001 0.00000 -0.00093 -0.00093 2.05331 R5 2.58637 0.01040 0.00000 0.03408 0.03403 2.62039 R6 2.05673 -0.00013 0.00000 -0.00040 -0.00040 2.05634 R7 2.86057 0.00271 0.00000 0.00513 0.00520 2.86576 R8 4.19905 0.00122 0.00000 0.04346 0.04348 4.24253 R9 2.05707 0.00005 0.00000 -0.00045 -0.00045 2.05661 R10 2.85888 0.00055 0.00000 0.00231 0.00232 2.86120 R11 4.49756 0.00019 0.00000 -0.05380 -0.05387 4.44369 R12 2.94625 -0.00381 0.00000 -0.00941 -0.00932 2.93693 R13 2.07482 0.00007 0.00000 -0.00005 -0.00005 2.07477 R14 2.07166 0.00017 0.00000 0.00061 0.00061 2.07226 R15 2.07510 0.00006 0.00000 -0.00033 -0.00033 2.07477 R16 2.07607 -0.00017 0.00000 -0.00081 -0.00081 2.07526 R17 2.62460 -0.00325 0.00000 -0.01236 -0.01245 2.61215 R18 2.04376 0.00006 0.00000 0.00006 0.00006 2.04382 R19 2.62834 0.00383 0.00000 0.01230 0.01223 2.64057 R20 2.04025 -0.00016 0.00000 0.00097 0.00097 2.04121 R21 2.62010 -0.00189 0.00000 -0.00240 -0.00234 2.61776 R22 2.67625 0.00099 0.00000 0.00847 0.00844 2.68469 R23 2.70546 -0.00260 0.00000 -0.01610 -0.01605 2.68941 R24 2.07021 0.00002 0.00000 -0.00104 -0.00104 2.06917 R25 2.08486 -0.00031 0.00000 0.00075 0.00075 2.08561 A1 2.09601 -0.00074 0.00000 -0.00489 -0.00493 2.09108 A2 2.05124 0.00157 0.00000 0.01059 0.01051 2.06175 A3 2.10501 -0.00072 0.00000 -0.00207 -0.00206 2.10295 A4 2.08747 0.00050 0.00000 0.00247 0.00256 2.09003 A5 2.08256 -0.00178 0.00000 -0.00669 -0.00683 2.07573 A6 2.08582 0.00131 0.00000 0.00549 0.00553 2.09135 A7 2.07778 -0.00104 0.00000 -0.00222 -0.00238 2.07540 A8 2.06477 0.00094 0.00000 0.01287 0.01234 2.07711 A9 1.73761 0.00015 0.00000 -0.01490 -0.01461 1.72300 A10 2.02560 0.00012 0.00000 0.00355 0.00374 2.02934 A11 1.72033 0.00008 0.00000 0.00203 0.00202 1.72235 A12 1.70422 -0.00025 0.00000 -0.01527 -0.01532 1.68891 A13 2.07269 0.00109 0.00000 0.00375 0.00364 2.07633 A14 2.13814 -0.00139 0.00000 -0.01703 -0.01738 2.12076 A15 1.67341 -0.00165 0.00000 -0.00402 -0.00363 1.66978 A16 2.02125 0.00031 0.00000 0.00568 0.00586 2.02711 A17 1.76492 0.00012 0.00000 -0.00645 -0.00651 1.75841 A18 1.57522 0.00144 0.00000 0.03188 0.03166 1.60688 A19 1.96054 0.00120 0.00000 0.00777 0.00685 1.96739 A20 1.86802 -0.00017 0.00000 0.00316 0.00340 1.87143 A21 1.93884 0.00020 0.00000 -0.00298 -0.00262 1.93622 A22 1.91033 -0.00060 0.00000 -0.01040 -0.01017 1.90016 A23 1.93841 -0.00115 0.00000 -0.00197 -0.00167 1.93674 A24 1.84234 0.00050 0.00000 0.00412 0.00396 1.84630 A25 1.95592 -0.00049 0.00000 0.00975 0.00878 1.96470 A26 1.90531 0.00083 0.00000 -0.00736 -0.00700 1.89831 A27 1.91525 0.00033 0.00000 0.00462 0.00491 1.92015 A28 1.91238 -0.00040 0.00000 -0.00816 -0.00786 1.90452 A29 1.94510 -0.00044 0.00000 -0.00758 -0.00733 1.93777 A30 1.82509 0.00024 0.00000 0.00837 0.00820 1.83329 A31 1.90098 0.00028 0.00000 -0.00786 -0.00785 1.89313 A32 1.60229 -0.00021 0.00000 -0.01763 -0.01764 1.58464 A33 1.75982 0.00031 0.00000 0.00527 0.00541 1.76523 A34 2.19734 -0.00057 0.00000 0.00486 0.00467 2.20201 A35 1.89445 0.00090 0.00000 0.00802 0.00760 1.90205 A36 2.02292 -0.00060 0.00000 0.00019 0.00050 2.02342 A37 1.82847 0.00012 0.00000 0.01482 0.01465 1.84312 A38 1.51947 -0.00109 0.00000 -0.00069 -0.00065 1.51882 A39 1.80823 0.00146 0.00000 -0.00015 0.00049 1.80872 A40 2.23022 0.00053 0.00000 -0.00343 -0.00343 2.22679 A41 1.91315 -0.00059 0.00000 -0.00647 -0.00690 1.90626 A42 2.03596 -0.00006 0.00000 0.00318 0.00332 2.03928 A43 1.87479 -0.00217 0.00000 -0.01692 -0.01877 1.85601 A44 1.85722 0.00219 0.00000 0.00329 0.00144 1.85866 A45 1.87759 -0.00034 0.00000 0.00038 -0.00101 1.87658 A46 1.92342 -0.00008 0.00000 -0.00659 -0.00645 1.91698 A47 1.91451 0.00087 0.00000 0.00405 0.00460 1.91910 A48 1.90357 0.00046 0.00000 0.00559 0.00615 1.90971 A49 1.92145 -0.00097 0.00000 -0.00624 -0.00609 1.91536 A50 1.92278 0.00003 0.00000 0.00269 0.00268 1.92546 D1 -0.03603 0.00015 0.00000 0.01206 0.01200 -0.02403 D2 2.85541 0.00048 0.00000 0.01858 0.01849 2.87391 D3 -2.91468 -0.00023 0.00000 -0.00278 -0.00287 -2.91755 D4 -0.02324 0.00010 0.00000 0.00374 0.00362 -0.01962 D5 3.02547 0.00011 0.00000 -0.01679 -0.01672 3.00875 D6 -0.63209 0.00018 0.00000 0.01372 0.01382 -0.61828 D7 1.18508 0.00026 0.00000 -0.00919 -0.00934 1.17575 D8 0.14824 -0.00027 0.00000 -0.03127 -0.03126 0.11698 D9 2.77386 -0.00020 0.00000 -0.00077 -0.00072 2.77314 D10 -1.69215 -0.00012 0.00000 -0.02368 -0.02388 -1.71603 D11 -2.96744 0.00020 0.00000 -0.00410 -0.00410 -2.97154 D12 0.52652 0.00008 0.00000 0.01991 0.01969 0.54620 D13 -1.11523 -0.00037 0.00000 -0.01307 -0.01296 -1.12819 D14 -0.07576 0.00041 0.00000 0.00199 0.00196 -0.07379 D15 -2.86499 0.00030 0.00000 0.02599 0.02576 -2.83923 D16 1.77645 -0.00015 0.00000 -0.00699 -0.00689 1.76956 D17 0.76236 0.00066 0.00000 -0.05695 -0.05700 0.70536 D18 -1.33477 0.00080 0.00000 -0.05079 -0.05076 -1.38553 D19 2.94553 0.00021 0.00000 -0.05594 -0.05604 2.88949 D20 -2.88002 0.00039 0.00000 -0.02914 -0.02913 -2.90915 D21 1.30603 0.00053 0.00000 -0.02299 -0.02289 1.28314 D22 -0.69686 -0.00007 0.00000 -0.02813 -0.02817 -0.72502 D23 -1.07410 0.00037 0.00000 -0.03409 -0.03410 -1.10820 D24 3.11194 0.00051 0.00000 -0.02793 -0.02785 3.08409 D25 1.10906 -0.00008 0.00000 -0.03308 -0.03313 1.07593 D26 -0.92183 -0.00149 0.00000 -0.01151 -0.01145 -0.93328 D27 3.10781 -0.00086 0.00000 -0.00613 -0.00620 3.10161 D28 1.06907 -0.00024 0.00000 -0.00296 -0.00334 1.06573 D29 -3.04335 -0.00046 0.00000 -0.00558 -0.00549 -3.04884 D30 0.98628 0.00017 0.00000 -0.00020 -0.00024 0.98605 D31 -1.05245 0.00079 0.00000 0.00296 0.00262 -1.04983 D32 1.18150 -0.00054 0.00000 -0.00605 -0.00615 1.17535 D33 -1.07205 0.00009 0.00000 -0.00067 -0.00090 -1.07295 D34 -3.11078 0.00071 0.00000 0.00250 0.00195 -3.10883 D35 -0.33869 0.00012 0.00000 -0.06202 -0.06189 -0.40058 D36 1.78313 -0.00013 0.00000 -0.07100 -0.07092 1.71221 D37 -2.50939 0.00079 0.00000 -0.06256 -0.06235 -2.57174 D38 -3.13753 -0.00015 0.00000 -0.03848 -0.03849 3.10716 D39 -1.01572 -0.00040 0.00000 -0.04746 -0.04751 -1.06323 D40 0.97495 0.00052 0.00000 -0.03902 -0.03894 0.93601 D41 1.35671 -0.00103 0.00000 -0.04774 -0.04793 1.30878 D42 -2.80466 -0.00128 0.00000 -0.05672 -0.05695 -2.86161 D43 -0.81399 -0.00036 0.00000 -0.04828 -0.04838 -0.86238 D44 1.06678 -0.00078 0.00000 -0.00816 -0.00819 1.05859 D45 -2.97574 -0.00052 0.00000 -0.00982 -0.00980 -2.98554 D46 -0.93852 -0.00076 0.00000 -0.00672 -0.00650 -0.94503 D47 -3.10678 -0.00008 0.00000 -0.00693 -0.00694 -3.11372 D48 -0.86612 0.00017 0.00000 -0.00860 -0.00855 -0.87467 D49 1.17110 -0.00007 0.00000 -0.00549 -0.00525 1.16585 D50 -1.07528 0.00056 0.00000 0.00529 0.00547 -1.06981 D51 1.16538 0.00081 0.00000 0.00363 0.00386 1.16924 D52 -3.08058 0.00058 0.00000 0.00673 0.00716 -3.07343 D53 -0.27301 0.00092 0.00000 0.07888 0.07903 -0.19398 D54 -2.39077 0.00047 0.00000 0.08738 0.08754 -2.30323 D55 1.88100 0.00067 0.00000 0.08647 0.08644 1.96744 D56 1.79943 0.00106 0.00000 0.08083 0.08081 1.88024 D57 -0.31833 0.00061 0.00000 0.08932 0.08932 -0.22901 D58 -2.32975 0.00081 0.00000 0.08841 0.08822 -2.24153 D59 -2.45641 0.00064 0.00000 0.07843 0.07858 -2.37783 D60 1.70902 0.00018 0.00000 0.08693 0.08709 1.79611 D61 -0.30241 0.00038 0.00000 0.08602 0.08599 -0.21641 D62 -0.08374 -0.00078 0.00000 0.00732 0.00727 -0.07647 D63 -1.79214 0.00037 0.00000 -0.00263 -0.00254 -1.79468 D64 1.84692 0.00069 0.00000 0.01158 0.01194 1.85886 D65 1.78041 -0.00114 0.00000 -0.02065 -0.02076 1.75965 D66 0.07202 0.00000 0.00000 -0.03060 -0.03058 0.04143 D67 -2.57211 0.00033 0.00000 -0.01639 -0.01610 -2.58821 D68 -1.98499 -0.00170 0.00000 0.00110 0.00113 -1.98386 D69 2.58980 -0.00055 0.00000 -0.00885 -0.00869 2.58111 D70 -0.05433 -0.00023 0.00000 0.00536 0.00580 -0.04853 D71 -2.01654 -0.00049 0.00000 -0.06263 -0.06232 -2.07886 D72 -0.02071 0.00029 0.00000 -0.06609 -0.06582 -0.08653 D73 2.56694 -0.00026 0.00000 -0.04528 -0.04510 2.52185 D74 2.04956 0.00087 0.00000 0.07171 0.07158 2.12114 D75 0.10557 0.00028 0.00000 0.05755 0.05751 0.16308 D76 -2.60039 0.00035 0.00000 0.07171 0.07200 -2.52839 D77 0.08503 -0.00024 0.00000 0.10083 0.10037 0.18540 D78 2.15843 0.00007 0.00000 0.10407 0.10355 2.26198 D79 -2.00488 0.00063 0.00000 0.10581 0.10570 -1.89918 D80 -0.11665 -0.00013 0.00000 -0.09780 -0.09823 -0.21488 D81 -2.20275 -0.00010 0.00000 -0.09325 -0.09336 -2.29611 D82 1.96884 0.00017 0.00000 -0.09623 -0.09675 1.87209 Item Value Threshold Converged? Maximum Force 0.010405 0.000450 NO RMS Force 0.001359 0.000300 NO Maximum Displacement 0.242020 0.001800 NO RMS Displacement 0.040100 0.001200 NO Predicted change in Energy=-1.040941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773443 0.676322 1.511769 2 6 0 0.859733 -0.732169 1.501504 3 1 0 0.452980 -1.303336 2.331532 4 1 0 0.281201 1.181212 2.338134 5 6 0 1.048875 1.355410 0.337930 6 1 0 0.866017 2.427238 0.294906 7 6 0 1.191321 -1.375300 0.318612 8 1 0 1.102738 -2.458675 0.264976 9 6 0 2.126319 0.820658 -0.585604 10 6 0 2.098996 -0.728568 -0.706233 11 1 0 3.094226 1.127300 -0.167808 12 1 0 2.065021 1.292319 -1.573683 13 1 0 3.116838 -1.117741 -0.572150 14 1 0 1.805810 -1.039912 -1.717719 15 6 0 -0.707936 0.662835 -0.876239 16 6 0 -0.739592 -0.718879 -0.851960 17 1 0 -0.395410 1.279569 -1.707924 18 1 0 -0.429565 -1.398808 -1.631918 19 8 0 -1.772215 1.155215 -0.116367 20 8 0 -1.775742 -1.136973 -0.033099 21 6 0 -2.533838 0.024885 0.284390 22 1 0 -2.710918 0.060141 1.364361 23 1 0 -3.493200 0.004551 -0.260838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411169 0.000000 3 H 2.166507 1.086566 0.000000 4 H 1.086322 2.166951 2.490488 0.000000 5 C 1.383807 2.397429 3.376162 2.149532 0.000000 6 H 2.134253 3.381978 4.270320 2.463610 1.088166 7 C 2.409854 1.386652 2.145268 3.382683 2.734491 8 H 3.389858 2.137493 2.455127 4.268687 3.815163 9 C 2.500016 2.893360 3.977574 3.476018 1.516496 10 C 2.941146 2.531776 3.502534 4.027383 2.556559 11 H 2.900068 3.352192 4.373885 3.767726 2.119261 12 H 3.401123 3.874022 4.958508 4.300776 2.165824 13 H 3.612877 3.089212 3.944864 4.668594 3.349805 14 H 3.800110 3.369446 4.277379 4.869063 3.245953 15 C 2.810205 3.171323 3.937429 3.402838 2.245050 16 C 3.134179 2.845489 3.449411 3.850853 2.986156 17 H 3.478009 3.990351 4.869124 4.103421 2.505439 18 H 3.954259 3.453264 4.061642 4.787798 3.694834 19 O 3.059500 3.620342 4.121671 3.200277 2.864439 20 O 3.488983 3.076459 3.253668 3.902275 3.785247 21 C 3.587330 3.683859 3.856947 3.671431 3.822171 22 H 3.541494 3.660069 3.578370 3.340331 4.106984 23 H 4.668796 4.753591 4.899314 4.731310 4.776377 6 7 8 9 10 6 H 0.000000 7 C 3.816501 0.000000 8 H 4.891736 1.088313 0.000000 9 C 2.223681 2.552265 3.539100 0.000000 10 C 3.532935 1.514081 2.220146 1.554156 0.000000 11 H 2.620851 3.181298 4.124626 1.097919 2.173621 12 H 2.493447 3.385309 4.286795 1.096595 2.199456 13 H 4.287757 2.137150 2.560367 2.176855 1.097923 14 H 4.117645 2.153306 2.537376 2.201393 1.098179 15 C 2.638565 3.031310 3.784804 2.853485 3.137479 16 C 3.713669 2.351500 2.769227 3.264133 2.842343 17 H 2.630526 3.697687 4.484557 2.798092 3.355304 18 H 4.475468 2.536215 2.658849 3.543070 2.774839 19 O 2.957610 3.921129 4.633679 3.940898 4.345441 20 O 4.448605 2.997326 3.181414 4.400416 3.953922 21 C 4.162983 3.979761 4.403763 4.806996 4.797101 22 H 4.420559 4.287371 4.700750 5.270636 5.295724 23 H 5.018071 4.917772 5.240860 5.687749 5.657605 11 12 13 14 15 11 H 0.000000 12 H 1.750136 0.000000 13 H 2.281274 2.813854 0.000000 14 H 2.959569 2.351008 1.742751 0.000000 15 C 3.895387 2.927793 4.229872 3.150612 0.000000 16 C 4.309826 3.525856 3.887086 2.707706 1.382290 17 H 3.817421 2.464124 4.401473 3.197727 1.081542 18 H 4.576236 3.669947 3.712018 2.265627 2.213349 19 O 4.866792 4.106939 5.410814 4.492791 1.397331 20 O 5.372305 4.798575 4.922223 3.959151 2.256193 21 C 5.752817 5.119407 5.828326 4.896404 2.255650 22 H 6.098037 5.741076 6.253016 5.577648 3.065202 23 H 6.683068 5.854548 6.711859 5.594006 2.927414 16 17 18 19 20 16 C 0.000000 17 H 2.201121 0.000000 18 H 1.080164 2.679673 0.000000 19 O 2.262661 2.108105 3.259239 0.000000 20 O 1.385259 3.248081 2.106412 2.293703 0.000000 21 C 2.250287 3.180632 3.182311 1.420677 1.423174 22 H 3.066769 4.035779 4.038662 2.067101 2.064106 23 H 2.907771 3.649113 3.638013 2.075256 2.074754 21 22 23 21 C 0.000000 22 H 1.094960 0.000000 23 H 1.103659 1.804530 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 0.744957 0.640329 1.487658 2 6 0 0.842060 -0.766648 1.438831 3 1 0 0.440865 -1.363386 2.253430 4 1 0 0.249997 1.118655 2.328083 5 6 0 1.013527 1.353315 0.332477 6 1 0 0.822373 2.424475 0.318955 7 6 0 1.176939 -1.374667 0.238426 8 1 0 1.096616 -2.456827 0.155329 9 6 0 2.093767 0.852313 -0.606585 10 6 0 2.078190 -0.693208 -0.769444 11 1 0 3.059867 1.154903 -0.181713 12 1 0 2.027471 1.350284 -1.581342 13 1 0 3.099179 -1.078022 -0.647240 14 1 0 1.786000 -0.979078 -1.788709 15 6 0 -0.739592 0.680595 -0.898079 16 6 0 -0.760589 -0.701471 -0.911504 17 1 0 -0.432974 1.322199 -1.712979 18 1 0 -0.446427 -1.357439 -1.710105 19 8 0 -1.806569 1.143812 -0.123789 20 8 0 -1.792354 -1.149755 -0.103145 21 6 0 -2.558920 -0.002887 0.246849 22 1 0 -2.734764 0.001505 1.327588 23 1 0 -3.518854 -0.015739 -0.297599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521513 1.0038370 0.9324099 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.7367244214 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= 225 RedAO= T EigKep= 1.05D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007267 0.000353 0.001353 Ang= 0.85 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=329173426. 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) = -500.507995375 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 -0.000702624 -0.001660083 0.001135619 2 6 0.001248745 -0.001296864 -0.002910953 3 1 0.000050820 -0.000103914 -0.000077537 4 1 0.000092728 -0.000000877 0.000027737 5 6 0.001172407 0.000579608 -0.001022260 6 1 0.000020085 -0.000017596 -0.000170840 7 6 -0.001579683 0.002512673 0.002802138 8 1 -0.000023337 0.000108318 -0.000095580 9 6 0.000075545 0.000204723 0.000631154 10 6 0.000119992 -0.000437647 -0.000136714 11 1 0.000095472 0.000367563 -0.000509076 12 1 -0.000434801 -0.000085653 0.000050589 13 1 -0.000017678 0.000035819 0.000219629 14 1 0.000170339 -0.000369196 -0.000126579 15 6 -0.000614548 0.002297892 -0.000266793 16 6 0.000988535 -0.000867617 0.000086750 17 1 0.000014644 0.000098277 0.000094727 18 1 0.000025882 -0.000135991 0.000234780 19 8 0.000486600 -0.000995118 -0.000263805 20 8 -0.000500063 -0.000712679 0.000639922 21 6 -0.000435346 0.000372568 -0.000138289 22 1 -0.000091141 -0.000028076 -0.000162346 23 1 -0.000162573 0.000133868 -0.000042272 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910953 RMS 0.000831513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003360763 RMS 0.000387180 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 14 19 27 29 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03818 -0.00069 0.00095 0.00356 0.00549 Eigenvalues --- 0.01413 0.01532 0.01590 0.01787 0.02490 Eigenvalues --- 0.02561 0.02836 0.03067 0.03558 0.03780 Eigenvalues --- 0.03892 0.03999 0.04273 0.04562 0.04780 Eigenvalues --- 0.05008 0.06165 0.06927 0.07216 0.07399 Eigenvalues --- 0.07709 0.07738 0.08424 0.08627 0.09676 Eigenvalues --- 0.10065 0.10069 0.10249 0.11359 0.11400 Eigenvalues --- 0.11561 0.12908 0.15299 0.18761 0.19464 Eigenvalues --- 0.24468 0.24806 0.25090 0.25716 0.27319 Eigenvalues --- 0.28655 0.30257 0.30660 0.30941 0.31496 Eigenvalues --- 0.32076 0.32673 0.33665 0.34783 0.35369 Eigenvalues --- 0.35565 0.35693 0.36333 0.36449 0.36690 Eigenvalues --- 0.38064 0.38348 0.49895 Eigenvectors required to have negative eigenvalues: R8 R11 D67 D69 R17 1 -0.57104 -0.56888 0.16422 -0.16054 0.14070 D73 D76 D6 D15 D9 1 -0.13946 0.13625 -0.12041 0.11862 -0.11589 RFO step: Lambda0=8.840105581D-08 Lambda=-1.31086820D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09097017 RMS(Int)= 0.01119437 Iteration 2 RMS(Cart)= 0.01576077 RMS(Int)= 0.00194540 Iteration 3 RMS(Cart)= 0.00030983 RMS(Int)= 0.00192625 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00192625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66672 -0.00047 0.00000 -0.00479 -0.00438 2.66235 R2 2.05285 -0.00002 0.00000 -0.00071 -0.00071 2.05214 R3 2.61502 0.00132 0.00000 0.00432 0.00438 2.61939 R4 2.05331 -0.00002 0.00000 -0.00068 -0.00068 2.05263 R5 2.62039 -0.00336 0.00000 -0.02772 -0.02737 2.59302 R6 2.05634 -0.00001 0.00000 0.00000 0.00000 2.05634 R7 2.86576 -0.00046 0.00000 -0.00645 -0.00641 2.85935 R8 4.24253 0.00019 0.00000 0.12418 0.12356 4.36609 R9 2.05661 -0.00010 0.00000 0.00005 0.00005 2.05666 R10 2.86120 0.00010 0.00000 0.00211 0.00247 2.86367 R11 4.44369 -0.00027 0.00000 -0.14389 -0.14381 4.29988 R12 2.93693 0.00028 0.00000 0.00723 0.00774 2.94467 R13 2.07477 -0.00001 0.00000 -0.00004 -0.00004 2.07472 R14 2.07226 -0.00006 0.00000 0.00122 0.00122 2.07349 R15 2.07477 0.00000 0.00000 -0.00074 -0.00074 2.07404 R16 2.07526 0.00018 0.00000 0.00026 0.00026 2.07552 R17 2.61215 0.00119 0.00000 0.01437 0.01350 2.62565 R18 2.04382 -0.00001 0.00000 -0.00129 -0.00129 2.04253 R19 2.64057 -0.00059 0.00000 -0.01252 -0.01305 2.62752 R20 2.04121 -0.00008 0.00000 0.00175 0.00175 2.04296 R21 2.61776 0.00100 0.00000 0.02778 0.02835 2.64611 R22 2.68469 -0.00002 0.00000 -0.00318 -0.00368 2.68101 R23 2.68941 0.00037 0.00000 -0.00472 -0.00431 2.68510 R24 2.06917 -0.00015 0.00000 -0.00534 -0.00534 2.06383 R25 2.08561 0.00016 0.00000 0.00532 0.00532 2.09093 A1 2.09108 0.00015 0.00000 0.00284 0.00302 2.09410 A2 2.06175 -0.00031 0.00000 0.00439 0.00400 2.06575 A3 2.10295 0.00017 0.00000 -0.00440 -0.00429 2.09865 A4 2.09003 -0.00014 0.00000 0.00125 0.00125 2.09128 A5 2.07573 0.00057 0.00000 -0.00599 -0.00606 2.06966 A6 2.09135 -0.00041 0.00000 0.00216 0.00220 2.09356 A7 2.07540 0.00036 0.00000 0.00504 0.00481 2.08021 A8 2.07711 -0.00026 0.00000 0.02865 0.02665 2.10376 A9 1.72300 -0.00005 0.00000 -0.02862 -0.02806 1.69494 A10 2.02934 -0.00004 0.00000 -0.00746 -0.00692 2.02242 A11 1.72235 -0.00024 0.00000 0.01573 0.01601 1.73836 A12 1.68891 0.00017 0.00000 -0.04246 -0.04278 1.64613 A13 2.07633 -0.00025 0.00000 -0.00267 -0.00250 2.07384 A14 2.12076 0.00043 0.00000 0.00042 -0.00189 2.11887 A15 1.66978 0.00044 0.00000 0.04035 0.04097 1.71075 A16 2.02711 -0.00023 0.00000 -0.01332 -0.01233 2.01478 A17 1.75841 -0.00017 0.00000 -0.02731 -0.02698 1.73143 A18 1.60688 -0.00011 0.00000 0.02835 0.02741 1.63429 A19 1.96739 -0.00030 0.00000 0.00431 0.00110 1.96849 A20 1.87143 0.00023 0.00000 0.01203 0.01303 1.88446 A21 1.93622 -0.00012 0.00000 -0.01480 -0.01394 1.92228 A22 1.90016 0.00004 0.00000 0.00936 0.01012 1.91028 A23 1.93674 0.00028 0.00000 -0.00121 -0.00024 1.93650 A24 1.84630 -0.00011 0.00000 -0.00951 -0.00993 1.83636 A25 1.96470 -0.00009 0.00000 0.00075 -0.00198 1.96272 A26 1.89831 0.00000 0.00000 -0.00659 -0.00596 1.89235 A27 1.92015 -0.00009 0.00000 -0.00548 -0.00441 1.91574 A28 1.90452 -0.00003 0.00000 0.00348 0.00449 1.90900 A29 1.93777 0.00025 0.00000 0.00393 0.00454 1.94232 A30 1.83329 -0.00004 0.00000 0.00397 0.00351 1.83681 A31 1.89313 -0.00052 0.00000 -0.03534 -0.03616 1.85697 A32 1.58464 -0.00011 0.00000 -0.04758 -0.04664 1.53801 A33 1.76523 0.00076 0.00000 0.01677 0.01949 1.78472 A34 2.20201 0.00040 0.00000 0.02520 0.02405 2.22606 A35 1.90205 -0.00041 0.00000 -0.00529 -0.00913 1.89292 A36 2.02342 0.00000 0.00000 0.02312 0.02429 2.04771 A37 1.84312 0.00003 0.00000 0.03309 0.03199 1.87511 A38 1.51882 -0.00017 0.00000 0.01743 0.01747 1.53629 A39 1.80872 0.00028 0.00000 -0.02021 -0.01746 1.79126 A40 2.22679 0.00014 0.00000 -0.00575 -0.00554 2.22125 A41 1.90626 -0.00006 0.00000 -0.00905 -0.01201 1.89424 A42 2.03928 -0.00013 0.00000 -0.00203 -0.00046 2.03882 A43 1.85601 0.00076 0.00000 -0.00969 -0.02361 1.83240 A44 1.85866 -0.00024 0.00000 -0.02484 -0.03485 1.82381 A45 1.87658 -0.00009 0.00000 -0.00871 -0.01846 1.85812 A46 1.91698 0.00001 0.00000 -0.00404 -0.00103 1.91595 A47 1.91910 -0.00003 0.00000 -0.00383 -0.00205 1.91706 A48 1.90971 -0.00009 0.00000 0.00360 0.00567 1.91538 A49 1.91536 0.00028 0.00000 0.00486 0.00751 1.92287 A50 1.92546 -0.00008 0.00000 0.00776 0.00759 1.93304 D1 -0.02403 0.00002 0.00000 0.02220 0.02221 -0.00181 D2 2.87391 0.00002 0.00000 0.01062 0.01084 2.88475 D3 -2.91755 -0.00004 0.00000 0.01023 0.01037 -2.90719 D4 -0.01962 -0.00004 0.00000 -0.00136 -0.00101 -0.02062 D5 3.00875 -0.00007 0.00000 -0.01459 -0.01490 2.99384 D6 -0.61828 0.00003 0.00000 0.04197 0.04282 -0.57546 D7 1.17575 0.00013 0.00000 -0.01721 -0.01803 1.15772 D8 0.11698 -0.00013 0.00000 -0.02774 -0.02787 0.08911 D9 2.77314 -0.00003 0.00000 0.02883 0.02985 2.80299 D10 -1.71603 0.00007 0.00000 -0.03035 -0.03099 -1.74701 D11 -2.97154 -0.00008 0.00000 -0.01147 -0.01189 -2.98344 D12 0.54620 0.00013 0.00000 0.03909 0.03869 0.58490 D13 -1.12819 -0.00008 0.00000 -0.01984 -0.01949 -1.14768 D14 -0.07379 -0.00004 0.00000 -0.02320 -0.02342 -0.09722 D15 -2.83923 0.00017 0.00000 0.02736 0.02717 -2.81207 D16 1.76956 -0.00005 0.00000 -0.03157 -0.03102 1.73854 D17 0.70536 -0.00035 0.00000 -0.12508 -0.12558 0.57978 D18 -1.38553 -0.00036 0.00000 -0.14718 -0.14764 -1.53317 D19 2.88949 -0.00029 0.00000 -0.13497 -0.13584 2.75366 D20 -2.90915 -0.00013 0.00000 -0.06691 -0.06688 -2.97603 D21 1.28314 -0.00015 0.00000 -0.08901 -0.08893 1.19421 D22 -0.72502 -0.00008 0.00000 -0.07680 -0.07714 -0.80216 D23 -1.10820 -0.00033 0.00000 -0.07345 -0.07265 -1.18085 D24 3.08409 -0.00034 0.00000 -0.09556 -0.09471 2.98939 D25 1.07593 -0.00027 0.00000 -0.08334 -0.08291 0.99302 D26 -0.93328 0.00045 0.00000 -0.05377 -0.05234 -0.98562 D27 3.10161 0.00022 0.00000 -0.05025 -0.05111 3.05050 D28 1.06573 0.00016 0.00000 -0.06506 -0.06726 0.99847 D29 -3.04884 0.00016 0.00000 -0.05556 -0.05388 -3.10272 D30 0.98605 -0.00008 0.00000 -0.05203 -0.05265 0.93339 D31 -1.04983 -0.00014 0.00000 -0.06684 -0.06881 -1.11864 D32 1.17535 0.00021 0.00000 -0.04121 -0.03991 1.13544 D33 -1.07295 -0.00002 0.00000 -0.03769 -0.03868 -1.11163 D34 -3.10883 -0.00009 0.00000 -0.05250 -0.05483 3.11952 D35 -0.40058 -0.00019 0.00000 -0.11800 -0.11830 -0.51888 D36 1.71221 -0.00028 0.00000 -0.11767 -0.11801 1.59420 D37 -2.57174 -0.00038 0.00000 -0.11955 -0.11947 -2.69121 D38 3.10716 0.00003 0.00000 -0.07086 -0.07123 3.03594 D39 -1.06323 -0.00006 0.00000 -0.07053 -0.07094 -1.13417 D40 0.93601 -0.00016 0.00000 -0.07241 -0.07240 0.86360 D41 1.30878 0.00031 0.00000 -0.05268 -0.05287 1.25590 D42 -2.86161 0.00022 0.00000 -0.05234 -0.05259 -2.91420 D43 -0.86238 0.00012 0.00000 -0.05422 -0.05405 -0.91643 D44 1.05859 0.00019 0.00000 -0.04959 -0.05071 1.00788 D45 -2.98554 0.00030 0.00000 -0.04504 -0.04479 -3.03034 D46 -0.94503 0.00014 0.00000 -0.04416 -0.04231 -0.98734 D47 -3.11372 0.00002 0.00000 -0.04730 -0.04859 3.12088 D48 -0.87467 0.00012 0.00000 -0.04276 -0.04267 -0.91734 D49 1.16585 -0.00004 0.00000 -0.04188 -0.04018 1.12566 D50 -1.06981 -0.00027 0.00000 -0.05818 -0.05905 -1.12886 D51 1.16924 -0.00017 0.00000 -0.05363 -0.05313 1.11611 D52 -3.07343 -0.00033 0.00000 -0.05275 -0.05064 -3.12407 D53 -0.19398 -0.00004 0.00000 0.14749 0.14714 -0.04684 D54 -2.30323 0.00003 0.00000 0.15293 0.15287 -2.15036 D55 1.96744 -0.00004 0.00000 0.14384 0.14332 2.11076 D56 1.88024 0.00008 0.00000 0.17144 0.17110 2.05134 D57 -0.22901 0.00016 0.00000 0.17687 0.17683 -0.05218 D58 -2.24153 0.00008 0.00000 0.16779 0.16728 -2.07424 D59 -2.37783 0.00013 0.00000 0.16477 0.16492 -2.21292 D60 1.79611 0.00020 0.00000 0.17021 0.17064 1.96675 D61 -0.21641 0.00013 0.00000 0.16112 0.16110 -0.05531 D62 -0.07647 0.00022 0.00000 0.06701 0.06685 -0.00961 D63 -1.79468 0.00036 0.00000 0.01911 0.01949 -1.77519 D64 1.85886 0.00052 0.00000 0.05586 0.05672 1.91558 D65 1.75965 -0.00016 0.00000 -0.01363 -0.01438 1.74527 D66 0.04143 -0.00002 0.00000 -0.06153 -0.06174 -0.02030 D67 -2.58821 0.00015 0.00000 -0.02478 -0.02451 -2.61272 D68 -1.98386 -0.00022 0.00000 0.06709 0.06556 -1.91830 D69 2.58111 -0.00008 0.00000 0.01919 0.01820 2.59931 D70 -0.04853 0.00008 0.00000 0.05594 0.05543 0.00690 D71 -2.07886 0.00015 0.00000 -0.16600 -0.16306 -2.24192 D72 -0.08653 -0.00023 0.00000 -0.19975 -0.19799 -0.28453 D73 2.52185 -0.00011 0.00000 -0.12615 -0.12594 2.39591 D74 2.12114 0.00020 0.00000 0.13502 0.13262 2.25376 D75 0.16308 0.00005 0.00000 0.11078 0.10948 0.27256 D76 -2.52839 0.00011 0.00000 0.14402 0.14350 -2.38489 D77 0.18540 0.00031 0.00000 0.26806 0.26863 0.45404 D78 2.26198 0.00015 0.00000 0.26500 0.26415 2.52613 D79 -1.89918 0.00004 0.00000 0.26956 0.27160 -1.62758 D80 -0.21488 -0.00016 0.00000 -0.23392 -0.23250 -0.44737 D81 -2.29611 -0.00007 0.00000 -0.22602 -0.22373 -2.51984 D82 1.87209 -0.00008 0.00000 -0.24094 -0.24165 1.63044 Item Value Threshold Converged? Maximum Force 0.003361 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.542890 0.001800 NO RMS Displacement 0.099761 0.001200 NO Predicted change in Energy=-1.299644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868291 0.688495 1.544767 2 6 0 0.890917 -0.719896 1.516720 3 1 0 0.477129 -1.283449 2.348002 4 1 0 0.436371 1.207494 2.395275 5 6 0 1.136382 1.374792 0.370687 6 1 0 0.987637 2.452311 0.340072 7 6 0 1.152487 -1.348675 0.325477 8 1 0 1.025068 -2.427704 0.262682 9 6 0 2.109570 0.813450 -0.642862 10 6 0 2.093641 -0.743792 -0.696652 11 1 0 3.116115 1.159700 -0.373879 12 1 0 1.912643 1.242312 -1.633436 13 1 0 3.104879 -1.125134 -0.505461 14 1 0 1.833711 -1.105438 -1.700621 15 6 0 -0.739422 0.693624 -0.793567 16 6 0 -0.716941 -0.695625 -0.795326 17 1 0 -0.441417 1.358182 -1.592199 18 1 0 -0.412843 -1.344419 -1.604858 19 8 0 -1.771687 1.116107 0.036626 20 8 0 -1.747409 -1.158461 0.032107 21 6 0 -2.589534 -0.029048 0.217018 22 1 0 -2.998202 -0.035435 1.229787 23 1 0 -3.402283 -0.032098 -0.533789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408853 0.000000 3 H 2.164893 1.086206 0.000000 4 H 1.085946 2.166403 2.491725 0.000000 5 C 1.386124 2.400284 3.377964 2.148712 0.000000 6 H 2.139294 3.384783 4.271804 2.465223 1.088168 7 C 2.391129 1.372166 2.133301 3.366138 2.723889 8 H 3.373280 2.123020 2.440925 4.255488 3.805658 9 C 2.518354 2.915486 4.000890 3.490723 1.513103 10 C 2.928633 2.519153 3.489163 4.014234 2.558115 11 H 2.992650 3.472572 4.510196 3.853769 2.126026 12 H 3.390923 3.849372 4.928694 4.290817 2.153286 13 H 3.534829 3.025733 3.882318 4.579996 3.300340 14 H 3.831811 3.374728 4.273565 4.906993 3.305772 15 C 2.837705 3.161245 3.906184 3.437334 2.310437 16 C 3.147187 2.816266 3.413481 3.889978 3.013473 17 H 3.464732 3.969748 4.831887 4.085727 2.518461 18 H 3.961589 3.440068 4.052268 4.820217 3.700944 19 O 3.070314 3.556832 4.019640 3.232197 2.938602 20 O 3.541366 3.058951 3.213653 3.993896 3.853344 21 C 3.772842 3.778894 3.939421 3.928096 3.984575 22 H 3.946271 3.959302 3.858221 3.833996 4.452144 23 H 4.803900 4.807206 4.992038 4.985105 4.837034 6 7 8 9 10 6 H 0.000000 7 C 3.804587 0.000000 8 H 4.880772 1.088340 0.000000 9 C 2.216023 2.555087 3.535708 0.000000 10 C 3.537388 1.515388 2.213082 1.558252 0.000000 11 H 2.590557 3.261423 4.200852 1.097896 2.184702 12 H 2.492884 3.335924 4.225171 1.097242 2.203391 13 H 4.242140 2.133603 2.571449 2.183490 1.097533 14 H 4.187822 2.151350 2.501370 2.208412 1.098319 15 C 2.713089 3.000427 3.737883 2.855490 3.178333 16 C 3.755559 2.275398 2.674710 3.207759 2.812726 17 H 2.640641 3.680365 4.463642 2.775879 3.412743 18 H 4.489907 2.485251 2.593993 3.456067 2.732774 19 O 3.080811 3.835281 4.520126 3.951894 4.351745 20 O 4.540154 2.920899 3.057903 4.384096 3.931502 21 C 4.355278 3.969371 4.338316 4.850853 4.824705 22 H 4.781986 4.446414 4.779638 5.506065 5.489973 23 H 5.119309 4.818470 5.096541 5.577398 5.544205 11 12 13 14 15 11 H 0.000000 12 H 1.744034 0.000000 13 H 2.288648 2.880721 0.000000 14 H 2.921585 2.350037 1.744897 0.000000 15 C 3.906217 2.835470 4.262574 3.268086 0.000000 16 C 4.279272 3.372350 3.856787 2.737395 1.389432 17 H 3.765599 2.357271 4.463639 3.355203 1.080860 18 H 4.498830 3.478489 3.692036 2.261258 2.217762 19 O 4.905204 4.047138 5.394249 4.577356 1.390426 20 O 5.403015 4.683346 4.882089 3.978640 2.264507 21 C 5.858047 5.030918 5.843776 4.939742 2.228554 22 H 6.433115 5.826413 6.437867 5.751486 3.118907 23 H 6.628384 5.575104 6.598385 5.470758 2.772181 16 17 18 19 20 16 C 0.000000 17 H 2.220145 0.000000 18 H 1.081088 2.702782 0.000000 19 O 2.255440 2.116905 3.255014 0.000000 20 O 1.400259 3.267641 2.120212 2.274703 0.000000 21 C 2.230643 3.132424 3.128485 1.418730 1.420894 22 H 3.121071 4.054988 4.053731 2.062528 2.064003 23 H 2.778440 3.437999 3.436004 2.074269 2.080274 21 22 23 21 C 0.000000 22 H 1.092132 0.000000 23 H 1.106473 1.809280 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 0.842639 0.698197 1.469776 2 6 0 0.845160 -0.710630 1.461634 3 1 0 0.422073 -1.256416 2.300061 4 1 0 0.416879 1.235274 2.312126 5 6 0 1.122327 1.363940 0.286602 6 1 0 0.989058 2.442934 0.240534 7 6 0 1.099543 -1.359846 0.279835 8 1 0 0.956798 -2.437725 0.232043 9 6 0 2.088944 0.774494 -0.717234 10 6 0 2.050824 -0.782966 -0.749083 11 1 0 3.099925 1.110100 -0.451409 12 1 0 1.899698 1.192088 -1.714099 13 1 0 3.056209 -1.175972 -0.550773 14 1 0 1.787294 -1.155010 -1.748303 15 6 0 -0.761234 0.693251 -0.871194 16 6 0 -0.758626 -0.696064 -0.853320 17 1 0 -0.452525 1.342137 -1.678599 18 1 0 -0.462594 -1.360506 -1.653090 19 8 0 -1.788627 1.142119 -0.048840 20 8 0 -1.796881 -1.132401 -0.021237 21 6 0 -2.623048 0.011423 0.146261 22 1 0 -3.033324 0.025181 1.158306 23 1 0 -3.434601 0.009375 -0.605843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9649029 0.9955782 0.9243384 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4008908275 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 0.018522 -0.004758 0.009716 Ang= 2.46 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=329173426. 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) = -500.507796347 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 0.001520748 0.003347409 -0.002782633 2 6 -0.002493802 0.003794690 0.008553098 3 1 -0.000096827 0.000242722 0.000227572 4 1 -0.000176220 0.000058991 -0.000034669 5 6 -0.001427504 -0.000945303 0.002936346 6 1 -0.000150756 -0.000000678 0.000427661 7 6 0.002467072 -0.006636827 -0.009572369 8 1 0.000067705 -0.000282594 0.000094436 9 6 -0.000121594 -0.000848142 -0.001080965 10 6 -0.000250551 0.001029917 0.000520670 11 1 0.000096696 -0.000391414 0.000256871 12 1 -0.000010209 -0.000084819 -0.000164723 13 1 -0.000042270 0.000089627 0.000443338 14 1 0.000522082 0.000679594 0.000154849 15 6 0.002342693 -0.005585714 0.000461609 16 6 -0.001239872 0.001740442 0.000790949 17 1 -0.000165107 -0.000105752 -0.000154644 18 1 -0.000322784 0.000217360 -0.000348457 19 8 -0.003129099 0.003084483 0.000433930 20 8 0.000119285 0.001836262 -0.002709980 21 6 0.001460849 -0.000899672 0.000664596 22 1 0.000441237 0.000077039 0.000488025 23 1 0.000588232 -0.000417622 0.000394488 ------------------------------------------------------------------- Cartesian Forces: Max 0.009572369 RMS 0.002253773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009431827 RMS 0.001010560 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 16 19 20 24 25 26 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03832 0.00083 0.00219 0.00342 0.00549 Eigenvalues --- 0.01414 0.01529 0.01591 0.01791 0.02486 Eigenvalues --- 0.02548 0.02838 0.03062 0.03559 0.03783 Eigenvalues --- 0.03888 0.04000 0.04266 0.04556 0.04780 Eigenvalues --- 0.04994 0.06119 0.06926 0.07216 0.07404 Eigenvalues --- 0.07662 0.07728 0.08436 0.08634 0.09603 Eigenvalues --- 0.10008 0.10039 0.10241 0.11375 0.11398 Eigenvalues --- 0.11577 0.12850 0.15251 0.18768 0.19385 Eigenvalues --- 0.24032 0.24411 0.24814 0.25497 0.27343 Eigenvalues --- 0.27704 0.30256 0.30660 0.30869 0.31497 Eigenvalues --- 0.32053 0.32674 0.33659 0.34781 0.35433 Eigenvalues --- 0.35502 0.35766 0.36326 0.36394 0.36760 Eigenvalues --- 0.37765 0.38407 0.49879 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D76 1 -0.57827 -0.56394 0.16241 -0.16199 0.14432 R17 D73 D6 D9 D15 1 0.14039 -0.13848 -0.12029 -0.11760 0.11754 RFO step: Lambda0=1.422550701D-06 Lambda=-1.20376032D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04717916 RMS(Int)= 0.00224802 Iteration 2 RMS(Cart)= 0.00272476 RMS(Int)= 0.00057767 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00057766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66235 0.00095 0.00000 0.00310 0.00293 2.66527 R2 2.05214 0.00007 0.00000 0.00064 0.00064 2.05278 R3 2.61939 -0.00288 0.00000 -0.00463 -0.00471 2.61469 R4 2.05263 0.00009 0.00000 0.00022 0.00022 2.05285 R5 2.59302 0.00943 0.00000 0.02009 0.02001 2.61303 R6 2.05634 0.00001 0.00000 0.00007 0.00007 2.05641 R7 2.85935 0.00117 0.00000 0.00241 0.00254 2.86189 R8 4.36609 -0.00001 0.00000 -0.03119 -0.03128 4.33481 R9 2.05666 0.00027 0.00000 -0.00008 -0.00008 2.05658 R10 2.86367 -0.00043 0.00000 -0.00196 -0.00181 2.86186 R11 4.29988 0.00039 0.00000 0.04680 0.04678 4.34666 R12 2.94467 -0.00064 0.00000 -0.00343 -0.00305 2.94162 R13 2.07472 0.00003 0.00000 -0.00004 -0.00004 2.07468 R14 2.07349 0.00012 0.00000 0.00012 0.00012 2.07361 R15 2.07404 0.00001 0.00000 0.00049 0.00049 2.07452 R16 2.07552 -0.00049 0.00000 -0.00118 -0.00118 2.07434 R17 2.62565 -0.00234 0.00000 -0.00921 -0.00933 2.61631 R18 2.04253 0.00000 0.00000 0.00021 0.00021 2.04274 R19 2.62752 0.00258 0.00000 0.00624 0.00620 2.63372 R20 2.04296 0.00004 0.00000 -0.00043 -0.00043 2.04253 R21 2.64611 -0.00223 0.00000 -0.01420 -0.01411 2.63200 R22 2.68101 -0.00023 0.00000 0.00335 0.00322 2.68424 R23 2.68510 -0.00113 0.00000 0.00038 0.00039 2.68549 R24 2.06383 0.00029 0.00000 0.00303 0.00303 2.06686 R25 2.09093 -0.00070 0.00000 -0.00324 -0.00324 2.08769 A1 2.09410 -0.00038 0.00000 -0.00283 -0.00290 2.09120 A2 2.06575 0.00082 0.00000 0.00191 0.00199 2.06774 A3 2.09865 -0.00047 0.00000 -0.00093 -0.00098 2.09767 A4 2.09128 0.00039 0.00000 -0.00048 -0.00055 2.09074 A5 2.06966 -0.00148 0.00000 0.00018 0.00026 2.06992 A6 2.09356 0.00105 0.00000 0.00177 0.00173 2.09528 A7 2.08021 -0.00083 0.00000 -0.00290 -0.00302 2.07720 A8 2.10376 0.00060 0.00000 -0.00261 -0.00269 2.10107 A9 1.69494 0.00019 0.00000 0.00574 0.00584 1.70078 A10 2.02242 0.00017 0.00000 0.00235 0.00252 2.02495 A11 1.73836 0.00042 0.00000 -0.00363 -0.00356 1.73480 A12 1.64613 -0.00045 0.00000 0.00542 0.00523 1.65136 A13 2.07384 0.00068 0.00000 0.00215 0.00208 2.07591 A14 2.11887 -0.00122 0.00000 -0.00953 -0.00959 2.10928 A15 1.71075 -0.00109 0.00000 -0.01478 -0.01462 1.69613 A16 2.01478 0.00059 0.00000 0.00803 0.00817 2.02295 A17 1.73143 0.00043 0.00000 0.00872 0.00874 1.74017 A18 1.63429 0.00058 0.00000 0.00513 0.00479 1.63908 A19 1.96849 0.00090 0.00000 0.00133 0.00126 1.96975 A20 1.88446 -0.00060 0.00000 -0.00171 -0.00171 1.88275 A21 1.92228 0.00021 0.00000 0.00240 0.00243 1.92471 A22 1.91028 -0.00003 0.00000 -0.00502 -0.00502 1.90526 A23 1.93650 -0.00080 0.00000 0.00012 0.00015 1.93665 A24 1.83636 0.00027 0.00000 0.00284 0.00283 1.83919 A25 1.96272 0.00021 0.00000 0.00581 0.00577 1.96849 A26 1.89235 -0.00003 0.00000 -0.00465 -0.00462 1.88774 A27 1.91574 0.00023 0.00000 0.00579 0.00580 1.92154 A28 1.90900 0.00010 0.00000 -0.00308 -0.00308 1.90592 A29 1.94232 -0.00061 0.00000 -0.00493 -0.00492 1.93739 A30 1.83681 0.00011 0.00000 0.00059 0.00058 1.83738 A31 1.85697 0.00108 0.00000 0.01291 0.01297 1.86994 A32 1.53801 0.00018 0.00000 0.01201 0.01203 1.55004 A33 1.78472 -0.00127 0.00000 -0.00349 -0.00283 1.78189 A34 2.22606 -0.00091 0.00000 -0.00891 -0.00889 2.21716 A35 1.89292 0.00097 0.00000 0.00904 0.00793 1.90085 A36 2.04771 -0.00018 0.00000 -0.01267 -0.01219 2.03552 A37 1.87511 0.00006 0.00000 -0.00820 -0.00819 1.86692 A38 1.53629 0.00017 0.00000 0.00419 0.00408 1.54037 A39 1.79126 -0.00007 0.00000 -0.00184 -0.00119 1.79007 A40 2.22125 -0.00026 0.00000 -0.00233 -0.00211 2.21914 A41 1.89424 -0.00004 0.00000 0.00741 0.00645 1.90069 A42 2.03882 0.00021 0.00000 -0.00244 -0.00189 2.03693 A43 1.83240 -0.00198 0.00000 0.01890 0.01474 1.84714 A44 1.82381 0.00086 0.00000 0.02664 0.02311 1.84692 A45 1.85812 0.00072 0.00000 0.01630 0.01317 1.87129 A46 1.91595 -0.00025 0.00000 -0.00251 -0.00161 1.91434 A47 1.91706 0.00001 0.00000 -0.00030 0.00034 1.91739 A48 1.91538 0.00028 0.00000 -0.00276 -0.00217 1.91321 A49 1.92287 -0.00111 0.00000 -0.00628 -0.00536 1.91751 A50 1.93304 0.00036 0.00000 -0.00375 -0.00382 1.92922 D1 -0.00181 -0.00007 0.00000 -0.00219 -0.00219 -0.00401 D2 2.88475 -0.00008 0.00000 0.00447 0.00441 2.88916 D3 -2.90719 0.00010 0.00000 0.00663 0.00669 -2.90049 D4 -0.02062 0.00010 0.00000 0.01330 0.01330 -0.00733 D5 2.99384 0.00002 0.00000 -0.00282 -0.00292 2.99092 D6 -0.57546 -0.00008 0.00000 -0.01062 -0.01062 -0.58608 D7 1.15772 -0.00035 0.00000 -0.00124 -0.00144 1.15629 D8 0.08911 0.00018 0.00000 0.00629 0.00626 0.09537 D9 2.80299 0.00008 0.00000 -0.00150 -0.00143 2.80156 D10 -1.74701 -0.00019 0.00000 0.00787 0.00775 -1.73926 D11 -2.98344 0.00012 0.00000 -0.00265 -0.00258 -2.98602 D12 0.58490 -0.00014 0.00000 -0.00637 -0.00635 0.57855 D13 -1.14768 0.00016 0.00000 -0.00072 -0.00057 -1.14825 D14 -0.09722 0.00001 0.00000 0.00369 0.00370 -0.09352 D15 -2.81207 -0.00025 0.00000 -0.00004 -0.00006 -2.81213 D16 1.73854 0.00005 0.00000 0.00562 0.00571 1.74425 D17 0.57978 0.00065 0.00000 -0.00084 -0.00088 0.57890 D18 -1.53317 0.00053 0.00000 0.00581 0.00580 -1.52737 D19 2.75366 0.00043 0.00000 0.00212 0.00211 2.75576 D20 -2.97603 0.00030 0.00000 -0.00957 -0.00960 -2.98564 D21 1.19421 0.00018 0.00000 -0.00292 -0.00293 1.19128 D22 -0.80216 0.00008 0.00000 -0.00660 -0.00662 -0.80877 D23 -1.18085 0.00058 0.00000 -0.01043 -0.01044 -1.19129 D24 2.98939 0.00046 0.00000 -0.00379 -0.00376 2.98562 D25 0.99302 0.00036 0.00000 -0.00747 -0.00745 0.98557 D26 -0.98562 -0.00122 0.00000 0.00126 0.00146 -0.98416 D27 3.05050 -0.00053 0.00000 0.00399 0.00387 3.05437 D28 0.99847 -0.00029 0.00000 0.01452 0.01385 1.01232 D29 -3.10272 -0.00051 0.00000 0.00362 0.00391 -3.09881 D30 0.93339 0.00018 0.00000 0.00635 0.00632 0.93971 D31 -1.11864 0.00043 0.00000 0.01688 0.01630 -1.10234 D32 1.13544 -0.00066 0.00000 0.00059 0.00074 1.13618 D33 -1.11163 0.00003 0.00000 0.00332 0.00314 -1.10849 D34 3.11952 0.00028 0.00000 0.01385 0.01313 3.13265 D35 -0.51888 0.00014 0.00000 -0.00591 -0.00588 -0.52476 D36 1.59420 0.00037 0.00000 -0.00924 -0.00925 1.58495 D37 -2.69121 0.00062 0.00000 -0.00802 -0.00803 -2.69924 D38 3.03594 -0.00016 0.00000 -0.00834 -0.00830 3.02764 D39 -1.13417 0.00008 0.00000 -0.01168 -0.01167 -1.14583 D40 0.86360 0.00032 0.00000 -0.01045 -0.01045 0.85316 D41 1.25590 -0.00102 0.00000 -0.02201 -0.02195 1.23395 D42 -2.91420 -0.00079 0.00000 -0.02534 -0.02532 -2.93952 D43 -0.91643 -0.00054 0.00000 -0.02412 -0.02410 -0.94053 D44 1.00788 -0.00050 0.00000 0.00127 0.00112 1.00900 D45 -3.03034 -0.00070 0.00000 -0.00134 -0.00131 -3.03165 D46 -0.98734 -0.00045 0.00000 -0.00301 -0.00239 -0.98972 D47 3.12088 0.00002 0.00000 0.00176 0.00152 3.12239 D48 -0.91734 -0.00018 0.00000 -0.00086 -0.00091 -0.91825 D49 1.12566 0.00007 0.00000 -0.00253 -0.00199 1.12367 D50 -1.12886 0.00081 0.00000 0.01239 0.01233 -1.11653 D51 1.11611 0.00061 0.00000 0.00978 0.00990 1.12601 D52 -3.12407 0.00086 0.00000 0.00811 0.00883 -3.11525 D53 -0.04684 0.00053 0.00000 0.01092 0.01095 -0.03589 D54 -2.15036 0.00037 0.00000 0.01513 0.01516 -2.13520 D55 2.11076 0.00052 0.00000 0.01912 0.01913 2.12989 D56 2.05134 0.00034 0.00000 0.00615 0.00615 2.05748 D57 -0.05218 0.00018 0.00000 0.01035 0.01035 -0.04182 D58 -2.07424 0.00034 0.00000 0.01434 0.01433 -2.05992 D59 -2.21292 0.00019 0.00000 0.00668 0.00669 -2.20623 D60 1.96675 0.00002 0.00000 0.01088 0.01089 1.97765 D61 -0.05531 0.00018 0.00000 0.01487 0.01487 -0.04045 D62 -0.00961 -0.00055 0.00000 -0.00490 -0.00489 -0.01450 D63 -1.77519 -0.00071 0.00000 -0.00256 -0.00253 -1.77772 D64 1.91558 -0.00062 0.00000 -0.00751 -0.00722 1.90837 D65 1.74527 0.00019 0.00000 0.01800 0.01797 1.76324 D66 -0.02030 0.00003 0.00000 0.02034 0.02033 0.00002 D67 -2.61272 0.00012 0.00000 0.01540 0.01564 -2.59708 D68 -1.91830 -0.00002 0.00000 -0.01071 -0.01118 -1.92948 D69 2.59931 -0.00018 0.00000 -0.00837 -0.00882 2.59049 D70 0.00690 -0.00009 0.00000 -0.01331 -0.01351 -0.00661 D71 -2.24192 -0.00013 0.00000 0.08031 0.08089 -2.16102 D72 -0.28453 0.00087 0.00000 0.09652 0.09710 -0.18743 D73 2.39591 0.00039 0.00000 0.07156 0.07167 2.46758 D74 2.25376 -0.00039 0.00000 -0.08150 -0.08204 2.17172 D75 0.27256 -0.00041 0.00000 -0.07432 -0.07478 0.19777 D76 -2.38489 -0.00018 0.00000 -0.07828 -0.07847 -2.46336 D77 0.45404 -0.00136 0.00000 -0.14623 -0.14587 0.30816 D78 2.52613 -0.00075 0.00000 -0.14152 -0.14175 2.38438 D79 -1.62758 -0.00046 0.00000 -0.14802 -0.14733 -1.77490 D80 -0.44737 0.00049 0.00000 0.13489 0.13521 -0.31217 D81 -2.51984 0.00022 0.00000 0.13002 0.13073 -2.38911 D82 1.63044 0.00032 0.00000 0.14065 0.14038 1.77083 Item Value Threshold Converged? Maximum Force 0.009432 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.297703 0.001800 NO RMS Displacement 0.047146 0.001200 NO Predicted change in Energy=-7.039371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831425 0.684832 1.529350 2 6 0 0.855820 -0.725164 1.505988 3 1 0 0.426924 -1.286131 2.331492 4 1 0 0.380644 1.203379 2.370728 5 6 0 1.111955 1.368883 0.359814 6 1 0 0.958359 2.445733 0.328378 7 6 0 1.150034 -1.362392 0.314607 8 1 0 1.027994 -2.441932 0.250644 9 6 0 2.109716 0.810812 -0.633455 10 6 0 2.111370 -0.745140 -0.679544 11 1 0 3.107862 1.163815 -0.342898 12 1 0 1.930587 1.232877 -1.630377 13 1 0 3.120807 -1.112002 -0.452397 14 1 0 1.892408 -1.109019 -1.691759 15 6 0 -0.729739 0.693023 -0.828997 16 6 0 -0.722493 -0.691403 -0.840431 17 1 0 -0.426563 1.352315 -1.630194 18 1 0 -0.412966 -1.335816 -1.651102 19 8 0 -1.776547 1.132577 -0.020662 20 8 0 -1.758607 -1.154699 -0.033152 21 6 0 -2.561076 -0.018426 0.257448 22 1 0 -2.840664 -0.027009 1.314810 23 1 0 -3.462151 -0.021822 -0.381721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410401 0.000000 3 H 2.166044 1.086320 0.000000 4 H 1.086284 2.166298 2.490249 0.000000 5 C 1.383632 2.400907 3.377259 2.146155 0.000000 6 H 2.135233 3.384061 4.268688 2.459349 1.088204 7 C 2.401716 1.382755 2.143951 3.376800 2.731915 8 H 3.383841 2.133735 2.455013 4.266393 3.813303 9 C 2.515477 2.916967 4.002483 3.488397 1.514448 10 C 2.926139 2.520586 3.492329 4.012019 2.558943 11 H 2.986119 3.472509 4.510214 3.847474 2.125912 12 H 3.390042 3.850433 4.929788 4.290925 2.156274 13 H 3.520966 3.019119 3.877803 4.565032 3.293928 14 H 3.836552 3.383407 4.285506 4.912883 3.310296 15 C 2.828268 3.158703 3.904306 3.425150 2.293882 16 C 3.150325 2.828055 3.425778 3.888271 3.008416 17 H 3.465658 3.974426 4.835782 4.084255 2.515441 18 H 3.968225 3.456868 4.070496 4.822079 3.699266 19 O 3.066681 3.565279 4.029647 3.221371 2.923020 20 O 3.540276 3.064095 3.222632 3.989432 3.842267 21 C 3.690714 3.705875 3.851866 3.822627 3.927628 22 H 3.746597 3.766692 3.646390 3.606334 4.299271 23 H 4.752510 4.764768 4.907637 4.883049 4.838014 6 7 8 9 10 6 H 0.000000 7 C 3.812971 0.000000 8 H 4.888780 1.088298 0.000000 9 C 2.218944 2.557856 3.540071 0.000000 10 C 3.539352 1.514431 2.217669 1.556636 0.000000 11 H 2.591195 3.262994 4.204707 1.097875 2.179550 12 H 2.500594 3.335813 4.225771 1.097306 2.202117 13 H 4.235950 2.129539 2.577372 2.179977 1.097791 14 H 4.194003 2.154257 2.509342 2.202949 1.097694 15 C 2.694658 3.010997 3.752759 2.848616 3.187875 16 C 3.746065 2.300151 2.705366 3.212616 2.838935 17 H 2.636204 3.692904 4.477678 2.778386 3.426975 18 H 4.483190 2.511511 2.629924 3.465191 2.768591 19 O 3.053836 3.860330 4.551503 3.947415 4.367590 20 O 4.525010 2.936709 3.082638 4.380356 3.944906 21 C 4.296921 3.947384 4.330687 4.826763 4.820562 22 H 4.638974 4.325428 4.683036 5.385531 5.386632 23 H 5.112140 4.853272 5.139866 5.639358 5.628146 11 12 13 14 15 11 H 0.000000 12 H 1.745952 0.000000 13 H 2.278486 2.881444 0.000000 14 H 2.909042 2.343011 1.744990 0.000000 15 C 3.896809 2.830369 4.269267 3.296569 0.000000 16 C 4.284974 3.371306 3.885670 2.781523 1.384493 17 H 3.766275 2.360174 4.477041 3.382245 1.080971 18 H 4.511739 3.477191 3.738254 2.316860 2.211875 19 O 4.895127 4.042782 5.404498 4.612867 1.393707 20 O 5.399442 4.675660 4.897577 4.010358 2.259650 21 C 5.821939 5.030376 5.829543 4.982200 2.245065 22 H 6.288961 5.746850 6.311844 5.710707 3.093600 23 H 6.676250 5.675829 6.672992 5.618674 2.859569 16 17 18 19 20 16 C 0.000000 17 H 2.210901 0.000000 18 H 1.080862 2.688247 0.000000 19 O 2.260520 2.112187 3.257399 0.000000 20 O 1.392793 3.257300 2.112182 2.287381 0.000000 21 C 2.244687 3.162004 3.161084 1.420437 1.421098 22 H 3.094048 4.050120 4.050102 2.064091 2.063864 23 H 2.857355 3.558333 3.554636 2.074672 2.075325 21 22 23 21 C 0.000000 22 H 1.093736 0.000000 23 H 1.104756 1.806790 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 0.806067 0.694319 1.470781 2 6 0 0.820724 -0.715975 1.461573 3 1 0 0.387259 -1.265658 2.292264 4 1 0 0.358172 1.224380 2.306507 5 6 0 1.092312 1.364653 0.294706 6 1 0 0.946197 2.442170 0.252338 7 6 0 1.111530 -1.367136 0.276907 8 1 0 0.982078 -2.446394 0.223655 9 6 0 2.087028 0.789769 -0.692007 10 6 0 2.077954 -0.766542 -0.722499 11 1 0 3.087346 1.138762 -0.404090 12 1 0 1.911667 1.203043 -1.693273 13 1 0 3.084636 -1.138074 -0.490763 14 1 0 1.857336 -1.139031 -1.731217 15 6 0 -0.753008 0.689649 -0.888957 16 6 0 -0.755332 -0.694839 -0.886510 17 1 0 -0.444600 1.338763 -1.696444 18 1 0 -0.449586 -1.349472 -1.690399 19 8 0 -1.797433 1.144510 -0.086027 20 8 0 -1.795309 -1.142846 -0.075577 21 6 0 -2.590142 0.001802 0.202886 22 1 0 -2.870678 0.005756 1.260025 23 1 0 -3.490679 -0.001776 -0.437042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9557937 0.9995022 0.9276588 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3139016938 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002491 0.003049 -0.002951 Ang= -0.56 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=329173426. 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) = -500.508371946 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 0.000149559 0.000309188 -0.000300978 2 6 -0.000034826 0.000040019 0.000274067 3 1 0.000007809 0.000005153 0.000015667 4 1 -0.000005543 0.000004654 -0.000009077 5 6 -0.000183779 -0.000269648 0.000257826 6 1 0.000015958 0.000002721 0.000040117 7 6 0.000044221 -0.000156316 -0.000343205 8 1 -0.000039327 -0.000003787 -0.000024659 9 6 0.000030200 0.000159955 0.000002547 10 6 -0.000035868 -0.000116990 0.000071430 11 1 -0.000002914 0.000051623 -0.000067513 12 1 -0.000063018 0.000015173 0.000009441 13 1 -0.000024268 -0.000012571 0.000048310 14 1 0.000080425 -0.000037382 0.000017839 15 6 -0.000027066 -0.000379092 0.000177541 16 6 -0.000127879 0.000336847 0.000155783 17 1 -0.000017842 -0.000000767 -0.000018668 18 1 -0.000013148 0.000005652 -0.000027532 19 8 0.000159432 0.000110398 0.000006888 20 8 0.000034379 0.000068537 -0.000030986 21 6 0.000086538 -0.000112114 -0.000338719 22 1 0.000103546 0.000010829 -0.000010930 23 1 -0.000136589 -0.000032082 0.000094812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379092 RMS 0.000133411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341017 RMS 0.000060356 Search for a saddle point. Step number 36 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 10 13 14 15 16 18 19 20 24 25 26 29 30 31 32 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03869 0.00064 0.00324 0.00354 0.00539 Eigenvalues --- 0.01412 0.01539 0.01598 0.01800 0.02467 Eigenvalues --- 0.02546 0.02835 0.03053 0.03558 0.03783 Eigenvalues --- 0.03887 0.04001 0.04260 0.04556 0.04783 Eigenvalues --- 0.05002 0.06086 0.06925 0.07216 0.07399 Eigenvalues --- 0.07647 0.07740 0.08442 0.08634 0.09622 Eigenvalues --- 0.10064 0.10075 0.10241 0.11381 0.11395 Eigenvalues --- 0.11589 0.12902 0.15291 0.18820 0.19451 Eigenvalues --- 0.24423 0.24736 0.24993 0.25587 0.27355 Eigenvalues --- 0.28343 0.30257 0.30661 0.30937 0.31499 Eigenvalues --- 0.32079 0.32675 0.33661 0.34783 0.35452 Eigenvalues --- 0.35551 0.35843 0.36355 0.36424 0.36844 Eigenvalues --- 0.38042 0.38503 0.49915 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D76 1 -0.57443 -0.56769 0.16336 -0.16080 0.14365 D73 R17 D6 D15 D9 1 -0.14105 0.14081 -0.12139 0.11643 -0.11615 RFO step: Lambda0=2.649416984D-09 Lambda=-2.15620117D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01325188 RMS(Int)= 0.00010953 Iteration 2 RMS(Cart)= 0.00013753 RMS(Int)= 0.00002953 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66527 0.00010 0.00000 0.00048 0.00049 2.66576 R2 2.05278 0.00000 0.00000 0.00005 0.00005 2.05283 R3 2.61469 -0.00034 0.00000 -0.00094 -0.00093 2.61375 R4 2.05285 0.00001 0.00000 0.00000 0.00000 2.05285 R5 2.61303 0.00027 0.00000 0.00011 0.00011 2.61313 R6 2.05641 0.00000 0.00000 0.00011 0.00011 2.05652 R7 2.86189 -0.00002 0.00000 -0.00017 -0.00017 2.86173 R8 4.33481 -0.00004 0.00000 0.00559 0.00559 4.34040 R9 2.05658 0.00001 0.00000 -0.00007 -0.00007 2.05651 R10 2.86186 -0.00009 0.00000 -0.00010 -0.00010 2.86177 R11 4.34666 0.00002 0.00000 -0.00427 -0.00427 4.34238 R12 2.94162 0.00013 0.00000 0.00089 0.00089 2.94251 R13 2.07468 0.00000 0.00000 -0.00011 -0.00011 2.07457 R14 2.07361 0.00001 0.00000 0.00033 0.00033 2.07394 R15 2.07452 -0.00001 0.00000 0.00005 0.00005 2.07457 R16 2.07434 -0.00002 0.00000 -0.00036 -0.00036 2.07398 R17 2.61631 -0.00025 0.00000 -0.00088 -0.00091 2.61540 R18 2.04274 0.00001 0.00000 -0.00007 -0.00007 2.04267 R19 2.63372 -0.00015 0.00000 -0.00160 -0.00160 2.63212 R20 2.04253 0.00001 0.00000 0.00013 0.00013 2.04267 R21 2.63200 -0.00016 0.00000 0.00033 0.00032 2.63232 R22 2.68424 0.00000 0.00000 0.00074 0.00076 2.68500 R23 2.68549 -0.00016 0.00000 -0.00042 -0.00040 2.68508 R24 2.06686 -0.00004 0.00000 0.00008 0.00008 2.06694 R25 2.08769 0.00006 0.00000 0.00008 0.00008 2.08777 A1 2.09120 -0.00002 0.00000 -0.00035 -0.00033 2.09087 A2 2.06774 0.00005 0.00000 0.00098 0.00094 2.06868 A3 2.09767 -0.00003 0.00000 -0.00104 -0.00102 2.09665 A4 2.09074 0.00002 0.00000 0.00004 0.00006 2.09080 A5 2.06992 -0.00008 0.00000 -0.00097 -0.00100 2.06892 A6 2.09528 0.00005 0.00000 0.00119 0.00121 2.09649 A7 2.07720 -0.00004 0.00000 -0.00069 -0.00069 2.07650 A8 2.10107 0.00007 0.00000 0.00381 0.00376 2.10483 A9 1.70078 0.00003 0.00000 -0.00135 -0.00132 1.69946 A10 2.02495 -0.00003 0.00000 -0.00099 -0.00095 2.02399 A11 1.73480 0.00002 0.00000 0.00222 0.00223 1.73702 A12 1.65136 -0.00003 0.00000 -0.00580 -0.00583 1.64553 A13 2.07591 0.00004 0.00000 0.00062 0.00062 2.07653 A14 2.10928 -0.00004 0.00000 -0.00380 -0.00386 2.10542 A15 1.69613 -0.00003 0.00000 0.00293 0.00295 1.69908 A16 2.02295 0.00000 0.00000 0.00091 0.00095 2.02390 A17 1.74017 0.00001 0.00000 -0.00299 -0.00298 1.73719 A18 1.63908 0.00002 0.00000 0.00542 0.00539 1.64447 A19 1.96975 -0.00002 0.00000 -0.00046 -0.00063 1.96912 A20 1.88275 -0.00002 0.00000 0.00219 0.00224 1.88500 A21 1.92471 0.00000 0.00000 -0.00161 -0.00155 1.92316 A22 1.90526 0.00005 0.00000 0.00040 0.00046 1.90572 A23 1.93665 0.00000 0.00000 0.00049 0.00054 1.93718 A24 1.83919 -0.00001 0.00000 -0.00097 -0.00100 1.83819 A25 1.96849 -0.00001 0.00000 0.00080 0.00063 1.96912 A26 1.88774 0.00000 0.00000 -0.00246 -0.00241 1.88533 A27 1.92154 -0.00001 0.00000 0.00132 0.00138 1.92292 A28 1.90592 0.00003 0.00000 -0.00022 -0.00017 1.90575 A29 1.93739 0.00001 0.00000 -0.00023 -0.00018 1.93721 A30 1.83738 -0.00002 0.00000 0.00068 0.00066 1.83804 A31 1.86994 0.00007 0.00000 -0.00117 -0.00122 1.86871 A32 1.55004 -0.00001 0.00000 -0.00463 -0.00461 1.54543 A33 1.78189 -0.00009 0.00000 0.00390 0.00393 1.78582 A34 2.21716 -0.00002 0.00000 0.00068 0.00066 2.21782 A35 1.90085 0.00006 0.00000 0.00028 0.00029 1.90113 A36 2.03552 -0.00003 0.00000 0.00043 0.00044 2.03596 A37 1.86692 -0.00001 0.00000 0.00147 0.00142 1.86834 A38 1.54037 0.00001 0.00000 0.00460 0.00462 1.54499 A39 1.79007 -0.00003 0.00000 -0.00396 -0.00393 1.78614 A40 2.21914 -0.00001 0.00000 -0.00116 -0.00118 2.21796 A41 1.90069 0.00004 0.00000 0.00065 0.00065 1.90134 A42 2.03693 -0.00003 0.00000 -0.00103 -0.00102 2.03591 A43 1.84714 -0.00010 0.00000 0.00073 0.00071 1.84785 A44 1.84692 -0.00004 0.00000 0.00071 0.00067 1.84759 A45 1.87129 0.00002 0.00000 0.00044 0.00044 1.87172 A46 1.91434 -0.00009 0.00000 -0.00124 -0.00125 1.91309 A47 1.91739 0.00011 0.00000 0.00087 0.00088 1.91827 A48 1.91321 -0.00007 0.00000 -0.00036 -0.00036 1.91285 A49 1.91751 0.00006 0.00000 0.00100 0.00100 1.91851 A50 1.92922 -0.00003 0.00000 -0.00068 -0.00068 1.92854 D1 -0.00401 -0.00001 0.00000 0.00372 0.00372 -0.00029 D2 2.88916 -0.00002 0.00000 0.00510 0.00510 2.89427 D3 -2.90049 0.00002 0.00000 0.00572 0.00571 -2.89478 D4 -0.00733 0.00000 0.00000 0.00710 0.00710 -0.00023 D5 2.99092 -0.00001 0.00000 -0.00266 -0.00265 2.98827 D6 -0.58608 -0.00004 0.00000 0.00255 0.00258 -0.58350 D7 1.15629 -0.00004 0.00000 -0.00425 -0.00427 1.15202 D8 0.09537 0.00001 0.00000 -0.00076 -0.00075 0.09462 D9 2.80156 -0.00002 0.00000 0.00445 0.00448 2.80604 D10 -1.73926 -0.00002 0.00000 -0.00235 -0.00237 -1.74164 D11 -2.98602 0.00002 0.00000 -0.00162 -0.00163 -2.98765 D12 0.57855 0.00003 0.00000 0.00423 0.00420 0.58275 D13 -1.14825 0.00003 0.00000 -0.00318 -0.00316 -1.15141 D14 -0.09352 0.00001 0.00000 -0.00040 -0.00040 -0.09392 D15 -2.81213 0.00001 0.00000 0.00545 0.00542 -2.80671 D16 1.74425 0.00001 0.00000 -0.00196 -0.00194 1.74231 D17 0.57890 0.00004 0.00000 -0.02476 -0.02476 0.55415 D18 -1.52737 0.00000 0.00000 -0.02647 -0.02646 -1.55383 D19 2.75576 0.00003 0.00000 -0.02568 -0.02571 2.73006 D20 -2.98564 0.00000 0.00000 -0.01967 -0.01966 -3.00530 D21 1.19128 -0.00003 0.00000 -0.02138 -0.02137 1.16991 D22 -0.80877 0.00000 0.00000 -0.02060 -0.02061 -0.82939 D23 -1.19129 0.00001 0.00000 -0.02037 -0.02035 -1.21164 D24 2.98562 -0.00003 0.00000 -0.02208 -0.02206 2.96356 D25 0.98557 0.00000 0.00000 -0.02130 -0.02130 0.96427 D26 -0.98416 -0.00004 0.00000 -0.01162 -0.01163 -0.99578 D27 3.05437 -0.00003 0.00000 -0.01034 -0.01034 3.04403 D28 1.01232 0.00001 0.00000 -0.01005 -0.01005 1.00226 D29 -3.09881 -0.00001 0.00000 -0.01109 -0.01110 -3.10991 D30 0.93971 0.00000 0.00000 -0.00981 -0.00981 0.92990 D31 -1.10234 0.00005 0.00000 -0.00952 -0.00953 -1.11187 D32 1.13618 0.00003 0.00000 -0.00914 -0.00918 1.12700 D33 -1.10849 0.00004 0.00000 -0.00786 -0.00789 -1.11638 D34 3.13265 0.00008 0.00000 -0.00757 -0.00761 3.12504 D35 -0.52476 -0.00003 0.00000 -0.02615 -0.02615 -0.55091 D36 1.58495 0.00001 0.00000 -0.02761 -0.02761 1.55734 D37 -2.69924 -0.00002 0.00000 -0.02745 -0.02743 -2.72667 D38 3.02764 -0.00003 0.00000 -0.02045 -0.02046 3.00718 D39 -1.14583 0.00000 0.00000 -0.02190 -0.02192 -1.16775 D40 0.85316 -0.00002 0.00000 -0.02175 -0.02174 0.83142 D41 1.23395 -0.00005 0.00000 -0.02003 -0.02006 1.21389 D42 -2.93952 -0.00002 0.00000 -0.02149 -0.02151 -2.96104 D43 -0.94053 -0.00005 0.00000 -0.02133 -0.02133 -0.96187 D44 1.00900 -0.00004 0.00000 -0.01227 -0.01227 0.99673 D45 -3.03165 -0.00004 0.00000 -0.01153 -0.01153 -3.04318 D46 -0.98972 -0.00007 0.00000 -0.01182 -0.01182 -1.00154 D47 3.12239 0.00000 0.00000 -0.01157 -0.01156 3.11084 D48 -0.91825 0.00000 0.00000 -0.01083 -0.01082 -0.92907 D49 1.12367 -0.00003 0.00000 -0.01112 -0.01111 1.11257 D50 -1.11653 0.00001 0.00000 -0.00989 -0.00985 -1.12638 D51 1.12601 0.00000 0.00000 -0.00915 -0.00911 1.11690 D52 -3.11525 -0.00003 0.00000 -0.00944 -0.00940 -3.12465 D53 -0.03589 0.00005 0.00000 0.03377 0.03377 -0.00212 D54 -2.13520 0.00003 0.00000 0.03651 0.03652 -2.09869 D55 2.12989 0.00003 0.00000 0.03594 0.03592 2.16581 D56 2.05748 0.00004 0.00000 0.03652 0.03651 2.09399 D57 -0.04182 0.00003 0.00000 0.03925 0.03925 -0.00257 D58 -2.05992 0.00002 0.00000 0.03868 0.03866 -2.02126 D59 -2.20623 0.00006 0.00000 0.03585 0.03587 -2.17036 D60 1.97765 0.00005 0.00000 0.03859 0.03862 2.01626 D61 -0.04045 0.00004 0.00000 0.03802 0.03802 -0.00242 D62 -0.01450 -0.00003 0.00000 0.01398 0.01398 -0.00052 D63 -1.77772 -0.00003 0.00000 0.00716 0.00718 -1.77054 D64 1.90837 -0.00004 0.00000 0.01042 0.01044 1.91880 D65 1.76324 0.00001 0.00000 0.00712 0.00710 1.77034 D66 0.00002 0.00001 0.00000 0.00030 0.00030 0.00032 D67 -2.59708 0.00000 0.00000 0.00356 0.00356 -2.59352 D68 -1.92948 0.00002 0.00000 0.00993 0.00992 -1.91956 D69 2.59049 0.00001 0.00000 0.00311 0.00311 2.59360 D70 -0.00661 0.00000 0.00000 0.00637 0.00637 -0.00024 D71 -2.16102 -0.00008 0.00000 -0.00107 -0.00104 -2.16206 D72 -0.18743 -0.00002 0.00000 -0.00047 -0.00047 -0.18790 D73 2.46758 -0.00002 0.00000 0.00210 0.00210 2.46968 D74 2.17172 0.00003 0.00000 -0.00946 -0.00950 2.16222 D75 0.19777 0.00003 0.00000 -0.00951 -0.00951 0.18826 D76 -2.46336 0.00002 0.00000 -0.00651 -0.00651 -2.46987 D77 0.30816 0.00004 0.00000 -0.00543 -0.00542 0.30274 D78 2.38438 -0.00008 0.00000 -0.00629 -0.00629 2.37809 D79 -1.77490 -0.00010 0.00000 -0.00738 -0.00738 -1.78228 D80 -0.31217 -0.00004 0.00000 0.00934 0.00933 -0.30284 D81 -2.38911 0.00009 0.00000 0.01077 0.01077 -2.37835 D82 1.77083 0.00013 0.00000 0.01120 0.01120 1.78203 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.065852 0.001800 NO RMS Displacement 0.013252 0.001200 NO Predicted change in Energy=-1.105742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836284 0.685811 1.529760 2 6 0 0.848812 -0.724581 1.505344 3 1 0 0.413420 -1.282592 2.329450 4 1 0 0.391085 1.207204 2.372388 5 6 0 1.118114 1.369220 0.360745 6 1 0 0.970557 2.447037 0.331523 7 6 0 1.141998 -1.362151 0.313827 8 1 0 1.012970 -2.440688 0.247342 9 6 0 2.104370 0.807586 -0.641830 10 6 0 2.116788 -0.749224 -0.669766 11 1 0 3.104845 1.171676 -0.374083 12 1 0 1.904310 1.217147 -1.640179 13 1 0 3.123675 -1.106671 -0.417549 14 1 0 1.920561 -1.125904 -1.681753 15 6 0 -0.731657 0.700105 -0.825051 16 6 0 -0.720404 -0.683660 -0.848671 17 1 0 -0.429767 1.367843 -1.619660 18 1 0 -0.407691 -1.319013 -1.665341 19 8 0 -1.777523 1.129587 -0.011560 20 8 0 -1.758731 -1.157910 -0.050352 21 6 0 -2.559657 -0.025539 0.258139 22 1 0 -2.831260 -0.045884 1.317463 23 1 0 -3.465998 -0.022107 -0.373616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410659 0.000000 3 H 2.166316 1.086321 0.000000 4 H 1.086313 2.166350 2.490266 0.000000 5 C 1.383139 2.401381 3.377054 2.145118 0.000000 6 H 2.134413 3.384056 4.267580 2.457255 1.088264 7 C 2.401271 1.382811 2.144736 3.376852 2.731878 8 H 3.383904 2.134136 2.456790 4.267280 3.813044 9 C 2.517672 2.921355 4.007075 3.490064 1.514361 10 C 2.921802 2.517831 3.490163 4.007538 2.558731 11 H 3.001174 3.495385 4.536109 3.861198 2.127462 12 H 3.386962 3.844307 4.922336 4.288431 2.155209 13 H 3.498165 3.003084 3.862956 4.539253 3.279947 14 H 3.843408 3.386339 4.287864 4.921255 3.322854 15 C 2.829095 3.155685 3.897840 3.426560 2.296840 16 C 3.155259 2.829398 3.427058 3.896921 3.009509 17 H 3.462210 3.972235 4.830242 4.078732 2.513551 18 H 3.971834 3.461992 4.078469 4.829397 3.695903 19 O 3.066691 3.554795 4.012376 3.223677 2.929291 20 O 3.553895 3.067123 3.224476 4.010629 3.851184 21 C 3.695329 3.696193 3.835323 3.833613 3.934702 22 H 3.745841 3.746846 3.616837 3.614776 4.302950 23 H 4.757480 4.758313 4.893391 4.891711 4.846561 6 7 8 9 10 6 H 0.000000 7 C 3.813086 0.000000 8 H 4.888634 1.088260 0.000000 9 C 2.218276 2.558749 3.540206 0.000000 10 C 3.540128 1.514381 2.218231 1.557109 0.000000 11 H 2.584494 3.278150 4.220341 1.097816 2.180261 12 H 2.504423 3.324460 4.211529 1.097481 2.203057 13 H 4.222069 2.127727 2.583941 2.180290 1.097817 14 H 4.209715 2.155067 2.504752 2.203091 1.097503 15 C 2.699438 3.010070 3.749443 2.843970 3.199735 16 C 3.748796 2.297889 2.700552 3.200928 2.843583 17 H 2.632999 3.696172 4.480189 2.773425 3.445172 18 H 4.479974 2.514061 2.633399 3.446802 2.772873 19 O 3.066810 3.852043 4.538804 3.945885 4.373651 20 O 4.537674 2.930627 3.068627 4.374536 3.945928 21 C 4.310618 3.935974 4.312393 4.822571 4.822227 22 H 4.651940 4.304257 4.653853 5.378446 5.378377 23 H 5.126101 4.847879 5.127990 5.638202 5.637722 11 12 13 14 15 11 H 0.000000 12 H 1.745380 0.000000 13 H 2.278840 2.895135 0.000000 14 H 2.896792 2.343476 1.745298 0.000000 15 C 3.891593 2.807149 4.277158 3.332042 0.000000 16 C 4.277854 3.335967 3.891240 2.804336 1.384011 17 H 3.752789 2.339026 4.493911 3.427341 1.080933 18 H 4.495418 3.431922 3.751349 2.336304 2.210855 19 O 4.895989 4.026904 5.402538 4.642478 1.392859 20 O 5.402420 4.646107 4.896463 4.024883 2.259924 21 C 5.824054 5.007483 5.824574 5.004632 2.245316 22 H 6.291352 5.724379 6.292597 5.722022 3.091148 23 H 6.678405 5.655098 6.678473 5.651956 2.863914 16 17 18 19 20 16 C 0.000000 17 H 2.210782 0.000000 18 H 1.080932 2.687335 0.000000 19 O 2.259671 2.111681 3.256850 0.000000 20 O 1.392964 3.257039 2.111742 2.287903 0.000000 21 C 2.245218 3.162922 3.162881 1.420840 1.420885 22 H 3.091052 4.048764 4.048662 2.063588 2.063453 23 H 2.863846 3.564167 3.564234 2.075676 2.075887 21 22 23 21 C 0.000000 22 H 1.093777 0.000000 23 H 1.104798 1.806435 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 0.813032 0.704622 1.466709 2 6 0 0.813887 -0.706036 1.466119 3 1 0 0.373716 -1.246427 2.299378 4 1 0 0.371986 1.243839 2.300254 5 6 0 1.100760 1.365833 0.286418 6 1 0 0.962138 2.444187 0.238947 7 6 0 1.102040 -1.366045 0.285643 8 1 0 0.964101 -2.444446 0.237336 9 6 0 2.082546 0.779204 -0.706180 10 6 0 2.082081 -0.777905 -0.707816 11 1 0 3.085944 1.139474 -0.444266 12 1 0 1.886097 1.173485 -1.711374 13 1 0 3.085919 -1.139361 -0.449244 14 1 0 1.882957 -1.169987 -1.713367 15 6 0 -0.754234 0.692114 -0.888561 16 6 0 -0.754433 -0.691898 -0.888805 17 1 0 -0.446657 1.343815 -1.694227 18 1 0 -0.446817 -1.343521 -1.694519 19 8 0 -1.796682 1.143914 -0.082809 20 8 0 -1.796822 -1.143989 -0.082958 21 6 0 -2.588411 0.000020 0.206084 22 1 0 -2.860398 -0.000183 1.265504 23 1 0 -3.494557 0.000280 -0.425959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9549591 0.9996315 0.9278454 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3094824230 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002686 -0.000065 0.000728 Ang= 0.32 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=329173426. 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) = -500.508383585 A.U. after 10 cycles NFock= 10 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 0.000017563 0.000022455 -0.000040817 2 6 -0.000049836 0.000104395 0.000181975 3 1 -0.000004545 0.000003751 0.000002551 4 1 0.000000709 0.000001353 -0.000001253 5 6 0.000010986 -0.000007082 0.000045001 6 1 -0.000006754 -0.000002187 -0.000000485 7 6 0.000067359 -0.000105907 -0.000212952 8 1 0.000001879 -0.000003681 -0.000001898 9 6 -0.000000495 -0.000013529 0.000008157 10 6 -0.000004758 0.000000341 -0.000002078 11 1 0.000001758 0.000004800 -0.000007886 12 1 -0.000004327 -0.000003484 -0.000001270 13 1 -0.000001937 -0.000001988 0.000004360 14 1 0.000006822 0.000003980 0.000000676 15 6 0.000016946 -0.000148823 0.000035274 16 6 -0.000018741 0.000047913 0.000024025 17 1 -0.000003566 -0.000000624 -0.000001856 18 1 -0.000001757 0.000000967 0.000009714 19 8 -0.000077971 0.000051603 0.000017287 20 8 0.000005323 0.000056487 -0.000069099 21 6 0.000038956 -0.000007110 -0.000005184 22 1 0.000004154 0.000014795 0.000002847 23 1 0.000002230 -0.000018425 0.000012913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212952 RMS 0.000048046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197917 RMS 0.000021184 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 14 15 16 17 18 19 20 21 23 24 25 26 30 31 32 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03864 0.00064 0.00349 0.00355 0.00520 Eigenvalues --- 0.01413 0.01539 0.01608 0.01796 0.02453 Eigenvalues --- 0.02535 0.02833 0.03049 0.03553 0.03785 Eigenvalues --- 0.03882 0.04001 0.04258 0.04555 0.04789 Eigenvalues --- 0.05001 0.06060 0.06919 0.07216 0.07393 Eigenvalues --- 0.07635 0.07743 0.08441 0.08633 0.09609 Eigenvalues --- 0.10069 0.10100 0.10240 0.11378 0.11403 Eigenvalues --- 0.11605 0.12908 0.15296 0.18825 0.19463 Eigenvalues --- 0.24463 0.24745 0.25024 0.25599 0.27358 Eigenvalues --- 0.28381 0.30257 0.30662 0.30964 0.31500 Eigenvalues --- 0.32090 0.32678 0.33662 0.34784 0.35463 Eigenvalues --- 0.35559 0.35886 0.36368 0.36432 0.36895 Eigenvalues --- 0.38133 0.38665 0.49925 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 -0.57736 -0.56594 -0.16374 0.16105 0.14599 R17 D73 D6 D15 D9 1 0.14058 -0.13860 -0.12068 0.11560 -0.11455 RFO step: Lambda0=6.318051360D-10 Lambda=-4.66053534D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103048 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66576 -0.00001 0.00000 0.00000 0.00000 2.66576 R2 2.05283 0.00000 0.00000 0.00001 0.00001 2.05285 R3 2.61375 -0.00004 0.00000 -0.00009 -0.00009 2.61367 R4 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R5 2.61313 0.00020 0.00000 0.00059 0.00059 2.61372 R6 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R7 2.86173 0.00002 0.00000 -0.00002 -0.00002 2.86171 R8 4.34040 0.00002 0.00000 0.00108 0.00108 4.34148 R9 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R10 2.86177 -0.00002 0.00000 -0.00006 -0.00006 2.86170 R11 4.34238 0.00001 0.00000 -0.00108 -0.00108 4.34131 R12 2.94251 0.00000 0.00000 0.00004 0.00004 2.94255 R13 2.07457 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.07394 0.00000 0.00000 0.00002 0.00002 2.07396 R15 2.07457 0.00000 0.00000 0.00000 0.00000 2.07458 R16 2.07398 0.00000 0.00000 -0.00003 -0.00003 2.07395 R17 2.61540 -0.00007 0.00000 -0.00024 -0.00024 2.61516 R18 2.04267 0.00000 0.00000 -0.00002 -0.00002 2.04265 R19 2.63212 0.00006 0.00000 0.00001 0.00001 2.63213 R20 2.04267 -0.00001 0.00000 0.00000 0.00000 2.04266 R21 2.63232 -0.00006 0.00000 -0.00020 -0.00020 2.63212 R22 2.68500 -0.00003 0.00000 0.00003 0.00003 2.68503 R23 2.68508 -0.00002 0.00000 -0.00004 -0.00004 2.68504 R24 2.06694 0.00000 0.00000 0.00005 0.00005 2.06699 R25 2.08777 -0.00001 0.00000 -0.00004 -0.00004 2.08773 A1 2.09087 0.00000 0.00000 -0.00003 -0.00003 2.09084 A2 2.06868 0.00001 0.00000 0.00011 0.00011 2.06879 A3 2.09665 -0.00001 0.00000 -0.00010 -0.00010 2.09654 A4 2.09080 0.00001 0.00000 0.00004 0.00004 2.09084 A5 2.06892 -0.00003 0.00000 -0.00015 -0.00015 2.06877 A6 2.09649 0.00002 0.00000 0.00007 0.00007 2.09657 A7 2.07650 -0.00001 0.00000 0.00000 0.00000 2.07650 A8 2.10483 0.00001 0.00000 0.00027 0.00027 2.10510 A9 1.69946 0.00000 0.00000 -0.00023 -0.00023 1.69923 A10 2.02399 0.00000 0.00000 0.00000 0.00000 2.02399 A11 1.73702 0.00000 0.00000 0.00014 0.00014 1.73716 A12 1.64553 -0.00001 0.00000 -0.00053 -0.00053 1.64500 A13 2.07653 0.00001 0.00000 -0.00004 -0.00004 2.07650 A14 2.10542 -0.00001 0.00000 -0.00037 -0.00037 2.10504 A15 1.69908 -0.00002 0.00000 0.00024 0.00024 1.69932 A16 2.02390 0.00000 0.00000 0.00013 0.00013 2.02403 A17 1.73719 0.00001 0.00000 -0.00015 -0.00015 1.73704 A18 1.64447 0.00001 0.00000 0.00058 0.00058 1.64506 A19 1.96912 0.00002 0.00000 0.00004 0.00004 1.96916 A20 1.88500 -0.00001 0.00000 0.00015 0.00015 1.88515 A21 1.92316 0.00000 0.00000 -0.00011 -0.00011 1.92305 A22 1.90572 0.00001 0.00000 0.00005 0.00005 1.90577 A23 1.93718 -0.00002 0.00000 -0.00002 -0.00002 1.93716 A24 1.83819 0.00000 0.00000 -0.00012 -0.00012 1.83808 A25 1.96912 -0.00001 0.00000 0.00002 0.00001 1.96913 A26 1.88533 0.00000 0.00000 -0.00018 -0.00018 1.88515 A27 1.92292 0.00000 0.00000 0.00014 0.00015 1.92307 A28 1.90575 0.00001 0.00000 0.00001 0.00001 1.90576 A29 1.93721 0.00000 0.00000 -0.00004 -0.00004 1.93716 A30 1.83804 0.00000 0.00000 0.00005 0.00005 1.83810 A31 1.86871 0.00001 0.00000 -0.00016 -0.00016 1.86855 A32 1.54543 0.00000 0.00000 -0.00049 -0.00049 1.54494 A33 1.78582 -0.00001 0.00000 0.00051 0.00051 1.78633 A34 2.21782 -0.00002 0.00000 -0.00001 -0.00001 2.21781 A35 1.90113 0.00003 0.00000 0.00025 0.00025 1.90138 A36 2.03596 -0.00001 0.00000 -0.00013 -0.00013 2.03583 A37 1.86834 0.00001 0.00000 0.00025 0.00025 1.86859 A38 1.54499 -0.00001 0.00000 0.00024 0.00024 1.54523 A39 1.78614 0.00002 0.00000 0.00009 0.00009 1.78623 A40 2.21796 0.00001 0.00000 -0.00022 -0.00022 2.21774 A41 1.90134 -0.00001 0.00000 -0.00002 -0.00002 1.90132 A42 2.03591 0.00000 0.00000 -0.00009 -0.00009 2.03582 A43 1.84785 -0.00004 0.00000 0.00005 0.00005 1.84789 A44 1.84759 0.00003 0.00000 0.00036 0.00036 1.84795 A45 1.87172 0.00001 0.00000 0.00017 0.00017 1.87190 A46 1.91309 -0.00001 0.00000 -0.00017 -0.00017 1.91293 A47 1.91827 0.00002 0.00000 0.00016 0.00016 1.91843 A48 1.91285 0.00002 0.00000 0.00012 0.00012 1.91297 A49 1.91851 -0.00002 0.00000 -0.00013 -0.00013 1.91839 A50 1.92854 0.00000 0.00000 -0.00016 -0.00016 1.92839 D1 -0.00029 0.00000 0.00000 0.00036 0.00036 0.00007 D2 2.89427 0.00000 0.00000 0.00022 0.00022 2.89448 D3 -2.89478 0.00000 0.00000 0.00048 0.00048 -2.89430 D4 -0.00023 0.00000 0.00000 0.00034 0.00034 0.00011 D5 2.98827 0.00000 0.00000 -0.00038 -0.00038 2.98789 D6 -0.58350 0.00000 0.00000 0.00030 0.00030 -0.58320 D7 1.15202 -0.00001 0.00000 -0.00041 -0.00041 1.15161 D8 0.09462 0.00000 0.00000 -0.00027 -0.00027 0.09435 D9 2.80604 0.00000 0.00000 0.00041 0.00041 2.80645 D10 -1.74164 0.00000 0.00000 -0.00029 -0.00029 -1.74193 D11 -2.98765 0.00000 0.00000 -0.00026 -0.00026 -2.98790 D12 0.58275 0.00000 0.00000 0.00046 0.00046 0.58321 D13 -1.15141 0.00000 0.00000 -0.00030 -0.00030 -1.15171 D14 -0.09392 0.00000 0.00000 -0.00041 -0.00041 -0.09433 D15 -2.80671 0.00000 0.00000 0.00030 0.00030 -2.80641 D16 1.74231 0.00000 0.00000 -0.00045 -0.00045 1.74186 D17 0.55415 0.00001 0.00000 -0.00176 -0.00176 0.55239 D18 -1.55383 0.00000 0.00000 -0.00195 -0.00195 -1.55579 D19 2.73006 0.00001 0.00000 -0.00184 -0.00184 2.72822 D20 -3.00530 0.00001 0.00000 -0.00110 -0.00110 -3.00639 D21 1.16991 0.00000 0.00000 -0.00129 -0.00129 1.16861 D22 -0.82939 0.00000 0.00000 -0.00118 -0.00118 -0.83057 D23 -1.21164 0.00001 0.00000 -0.00122 -0.00122 -1.21286 D24 2.96356 0.00000 0.00000 -0.00141 -0.00141 2.96215 D25 0.96427 0.00000 0.00000 -0.00130 -0.00130 0.96297 D26 -0.99578 -0.00003 0.00000 -0.00074 -0.00074 -0.99652 D27 3.04403 -0.00001 0.00000 -0.00051 -0.00051 3.04352 D28 1.00226 0.00000 0.00000 -0.00030 -0.00030 1.00196 D29 -3.10991 -0.00002 0.00000 -0.00071 -0.00071 -3.11062 D30 0.92990 0.00000 0.00000 -0.00048 -0.00048 0.92942 D31 -1.11187 0.00002 0.00000 -0.00027 -0.00027 -1.11214 D32 1.12700 -0.00001 0.00000 -0.00061 -0.00061 1.12639 D33 -1.11638 0.00000 0.00000 -0.00038 -0.00038 -1.11676 D34 3.12504 0.00002 0.00000 -0.00017 -0.00017 3.12487 D35 -0.55091 0.00000 0.00000 -0.00193 -0.00193 -0.55284 D36 1.55734 0.00001 0.00000 -0.00203 -0.00203 1.55531 D37 -2.72667 0.00001 0.00000 -0.00199 -0.00199 -2.72866 D38 3.00718 0.00000 0.00000 -0.00120 -0.00120 3.00597 D39 -1.16775 0.00000 0.00000 -0.00131 -0.00131 -1.16906 D40 0.83142 0.00000 0.00000 -0.00127 -0.00127 0.83015 D41 1.21389 -0.00002 0.00000 -0.00136 -0.00136 1.21253 D42 -2.96104 -0.00001 0.00000 -0.00146 -0.00146 -2.96250 D43 -0.96187 -0.00001 0.00000 -0.00142 -0.00142 -0.96329 D44 0.99673 -0.00001 0.00000 -0.00073 -0.00073 0.99600 D45 -3.04318 -0.00001 0.00000 -0.00082 -0.00082 -3.04400 D46 -1.00154 -0.00001 0.00000 -0.00085 -0.00085 -1.00239 D47 3.11084 0.00000 0.00000 -0.00074 -0.00074 3.11009 D48 -0.92907 0.00000 0.00000 -0.00083 -0.00083 -0.92991 D49 1.11257 0.00000 0.00000 -0.00086 -0.00086 1.11170 D50 -1.12638 0.00000 0.00000 -0.00051 -0.00051 -1.12688 D51 1.11690 0.00001 0.00000 -0.00060 -0.00059 1.11631 D52 -3.12465 0.00001 0.00000 -0.00062 -0.00062 -3.12527 D53 -0.00212 0.00001 0.00000 0.00244 0.00244 0.00032 D54 -2.09869 0.00001 0.00000 0.00265 0.00265 -2.09603 D55 2.16581 0.00000 0.00000 0.00261 0.00261 2.16842 D56 2.09399 0.00001 0.00000 0.00269 0.00269 2.09669 D57 -0.00257 0.00001 0.00000 0.00291 0.00291 0.00034 D58 -2.02126 0.00001 0.00000 0.00286 0.00286 -2.01840 D59 -2.17036 0.00001 0.00000 0.00257 0.00257 -2.16779 D60 2.01626 0.00000 0.00000 0.00279 0.00279 2.01905 D61 -0.00242 0.00000 0.00000 0.00274 0.00274 0.00031 D62 -0.00052 -0.00001 0.00000 0.00081 0.00081 0.00029 D63 -1.77054 0.00000 0.00000 0.00037 0.00037 -1.77016 D64 1.91880 0.00001 0.00000 0.00103 0.00103 1.91983 D65 1.77034 -0.00001 0.00000 0.00002 0.00002 1.77036 D66 0.00032 0.00000 0.00000 -0.00042 -0.00042 -0.00010 D67 -2.59352 0.00001 0.00000 0.00024 0.00024 -2.59329 D68 -1.91956 -0.00002 0.00000 0.00019 0.00019 -1.91938 D69 2.59360 -0.00001 0.00000 -0.00025 -0.00025 2.59336 D70 -0.00024 0.00000 0.00000 0.00041 0.00041 0.00017 D71 -2.16206 -0.00001 0.00000 0.00090 0.00090 -2.16116 D72 -0.18790 0.00001 0.00000 0.00105 0.00105 -0.18685 D73 2.46968 0.00000 0.00000 0.00123 0.00123 2.47091 D74 2.16222 0.00001 0.00000 -0.00135 -0.00135 2.16087 D75 0.18826 0.00000 0.00000 -0.00168 -0.00168 0.18659 D76 -2.46987 0.00000 0.00000 -0.00105 -0.00105 -2.47092 D77 0.30274 -0.00002 0.00000 -0.00212 -0.00212 0.30062 D78 2.37809 0.00000 0.00000 -0.00197 -0.00197 2.37612 D79 -1.78228 -0.00001 0.00000 -0.00216 -0.00216 -1.78444 D80 -0.30284 0.00001 0.00000 0.00231 0.00231 -0.30053 D81 -2.37835 0.00001 0.00000 0.00234 0.00234 -2.37601 D82 1.78203 0.00001 0.00000 0.00254 0.00254 1.78457 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004869 0.001800 NO RMS Displacement 0.001030 0.001200 YES Predicted change in Energy=-2.327092D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836440 0.685926 1.529800 2 6 0 0.848037 -0.724471 1.505298 3 1 0 0.411937 -1.282281 2.329163 4 1 0 0.391525 1.207538 2.372453 5 6 0 1.118620 1.369328 0.360919 6 1 0 0.971398 2.447191 0.331778 7 6 0 1.141218 -1.362123 0.313461 8 1 0 1.011748 -2.440599 0.246829 9 6 0 2.104103 0.807376 -0.642222 10 6 0 2.117166 -0.749467 -0.669100 11 1 0 3.104735 1.172141 -0.375976 12 1 0 1.902742 1.216145 -1.640648 13 1 0 3.123767 -1.106371 -0.414973 14 1 0 1.922718 -1.126846 -1.681155 15 6 0 -0.731801 0.700403 -0.825073 16 6 0 -0.720134 -0.683220 -0.849354 17 1 0 -0.429678 1.368598 -1.619197 18 1 0 -0.407084 -1.317897 -1.666419 19 8 0 -1.778011 1.129512 -0.011820 20 8 0 -1.758873 -1.158097 -0.052128 21 6 0 -2.559386 -0.026023 0.258417 22 1 0 -2.829238 -0.046928 1.318204 23 1 0 -3.466851 -0.022542 -0.371684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410657 0.000000 3 H 2.166339 1.086320 0.000000 4 H 1.086320 2.166338 2.490279 0.000000 5 C 1.383094 2.401418 3.377043 2.145020 0.000000 6 H 2.134368 3.384052 4.267495 2.457101 1.088262 7 C 2.401432 1.383124 2.145060 3.377076 2.731956 8 H 3.384066 2.134395 2.457151 4.267535 3.813132 9 C 2.517817 2.921660 4.007396 3.490175 1.514351 10 C 2.921605 2.517800 3.490169 4.007337 2.558774 11 H 3.002258 3.497000 4.537965 3.862204 2.127569 12 H 3.386720 3.843874 4.921792 4.288220 2.155129 13 H 3.496617 3.002038 3.862026 4.537517 3.278979 14 H 3.844005 3.386787 4.288272 4.921955 3.323782 15 C 2.829314 3.155437 3.897227 3.426838 2.297411 16 C 3.155607 2.829354 3.426869 3.897536 3.009773 17 H 3.461976 3.971896 4.829599 4.078429 2.513580 18 H 3.972087 3.462264 4.078816 4.829915 3.695815 19 O 3.067363 3.554579 4.011586 3.224551 2.930345 20 O 3.555076 3.067505 3.224653 4.012360 3.852072 21 C 3.695256 3.695007 3.833397 3.833887 3.935129 22 H 3.744201 3.743851 3.612942 3.613646 4.302064 23 H 4.757718 4.757523 4.891473 4.891875 4.847737 6 7 8 9 10 6 H 0.000000 7 C 3.813142 0.000000 8 H 4.888695 1.088261 0.000000 9 C 2.218264 2.558750 3.540196 0.000000 10 C 3.540221 1.514347 2.218288 1.557129 0.000000 11 H 2.584143 3.279210 4.221418 1.097819 2.180320 12 H 2.504664 3.323541 4.210488 1.097494 2.203069 13 H 4.221153 2.127563 2.584331 2.180317 1.097819 14 H 4.210778 2.155131 2.504583 2.203065 1.097488 15 C 2.700086 3.009729 3.748977 2.843806 3.200478 16 C 3.749111 2.297320 2.699891 3.200171 2.843792 17 H 2.632998 3.695905 4.479926 2.772994 3.446055 18 H 4.479832 2.513786 2.633260 3.445551 2.773012 19 O 3.068157 3.851747 4.538210 3.946136 4.374355 20 O 4.538708 2.930156 3.067658 4.374230 3.946051 21 C 4.311451 3.934802 4.310836 4.822223 4.822219 22 H 4.651720 4.301600 4.650879 5.376891 5.376788 23 H 5.127621 4.847494 5.127124 5.638926 5.638982 11 12 13 14 15 11 H 0.000000 12 H 1.745314 0.000000 13 H 2.278925 2.896077 0.000000 14 H 2.895859 2.343426 1.745324 0.000000 15 C 3.891431 2.805703 4.277618 3.334395 0.000000 16 C 4.277392 3.333649 3.891442 2.805952 1.383885 17 H 3.751836 2.337495 4.494730 3.429992 1.080924 18 H 4.494264 3.428896 3.752035 2.337669 2.210619 19 O 4.896493 4.025982 5.402697 4.644700 1.392865 20 O 5.402738 4.644120 4.896377 4.026019 2.259722 21 C 5.824116 5.005998 5.823988 5.006298 2.245376 22 H 6.290343 5.722044 6.290038 5.722191 3.090531 23 H 6.679299 5.654834 6.679281 5.655233 2.865084 16 17 18 19 20 16 C 0.000000 17 H 2.210652 0.000000 18 H 1.080930 2.687005 0.000000 19 O 2.259771 2.111594 3.256831 0.000000 20 O 1.392859 3.256787 2.111589 2.288045 0.000000 21 C 2.245421 3.163236 3.163280 1.420858 1.420863 22 H 3.090549 4.048448 4.048477 2.063505 2.063537 23 H 2.865156 3.565948 3.566014 2.075792 2.075762 21 22 23 21 C 0.000000 22 H 1.093803 0.000000 23 H 1.104777 1.806341 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 0.813497 0.705770 1.466324 2 6 0 0.813253 -0.704887 1.466722 3 1 0 0.372392 -1.244388 2.300191 4 1 0 0.372884 1.245891 2.299523 5 6 0 1.101537 1.366041 0.285636 6 1 0 0.963374 2.444420 0.237438 7 6 0 1.101202 -1.365916 0.286401 8 1 0 0.962688 -2.444275 0.238780 9 6 0 2.082378 0.778217 -0.707174 10 6 0 2.082370 -0.778912 -0.706567 11 1 0 3.086008 1.139213 -0.447147 12 1 0 1.884567 1.170975 -1.712711 13 1 0 3.085910 -1.139711 -0.445918 14 1 0 1.884873 -1.172451 -1.711854 15 6 0 -0.754304 0.691841 -0.888845 16 6 0 -0.754254 -0.692044 -0.888698 17 1 0 -0.446492 1.343356 -1.694561 18 1 0 -0.446453 -1.343649 -1.694353 19 8 0 -1.796965 1.144006 -0.083564 20 8 0 -1.797033 -1.144039 -0.083485 21 6 0 -2.588046 0.000021 0.206823 22 1 0 -2.858182 0.000091 1.266744 23 1 0 -3.495379 -0.000004 -0.423477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548070 0.9996048 0.9278376 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3012242316 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000334 0.000005 0.000062 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383847 A.U. after 8 cycles NFock= 8 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 -0.000004018 -0.000019170 -0.000007796 2 6 0.000005364 0.000007734 -0.000028091 3 1 0.000004610 -0.000000707 0.000000744 4 1 0.000002897 -0.000000318 0.000000829 5 6 0.000006546 -0.000002529 0.000004585 6 1 -0.000001783 -0.000000466 -0.000002166 7 6 -0.000007877 0.000010471 0.000020768 8 1 0.000001062 0.000000817 -0.000001134 9 6 0.000004535 -0.000007013 -0.000001837 10 6 0.000004928 0.000009697 0.000002862 11 1 0.000001299 -0.000002839 -0.000001794 12 1 -0.000001580 -0.000001581 -0.000001262 13 1 0.000001218 0.000002109 -0.000001434 14 1 -0.000001311 0.000002391 -0.000002116 15 6 0.000024625 0.000025908 0.000006526 16 6 0.000008799 -0.000001943 0.000010554 17 1 -0.000007481 0.000002220 -0.000000161 18 1 -0.000004514 -0.000004004 0.000004400 19 8 -0.000011676 -0.000008015 -0.000023999 20 8 -0.000024416 -0.000008545 -0.000005841 21 6 -0.000004034 -0.000004534 0.000021926 22 1 0.000000824 -0.000002162 0.000001268 23 1 0.000001982 0.000002479 0.000003169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028091 RMS 0.000009271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027940 RMS 0.000004714 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 14 15 16 17 18 19 20 21 23 24 25 26 30 31 32 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03861 0.00065 0.00252 0.00361 0.00496 Eigenvalues --- 0.01412 0.01538 0.01615 0.01792 0.02429 Eigenvalues --- 0.02516 0.02833 0.03046 0.03542 0.03786 Eigenvalues --- 0.03876 0.04001 0.04255 0.04550 0.04792 Eigenvalues --- 0.04998 0.06001 0.06913 0.07216 0.07386 Eigenvalues --- 0.07615 0.07744 0.08439 0.08633 0.09546 Eigenvalues --- 0.10075 0.10110 0.10238 0.11379 0.11407 Eigenvalues --- 0.11633 0.12915 0.15299 0.18828 0.19475 Eigenvalues --- 0.24507 0.24752 0.25046 0.25602 0.27354 Eigenvalues --- 0.28409 0.30257 0.30662 0.31003 0.31500 Eigenvalues --- 0.32104 0.32680 0.33660 0.34785 0.35477 Eigenvalues --- 0.35562 0.35953 0.36377 0.36434 0.36983 Eigenvalues --- 0.38174 0.38863 0.49917 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D76 1 -0.57372 -0.57041 -0.16409 0.16127 0.14406 R17 D73 D6 D15 D17 1 0.14085 -0.13711 -0.12118 0.11458 0.11388 RFO step: Lambda0=1.837675394D-10 Lambda=-9.58516211D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074217 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66576 -0.00002 0.00000 -0.00003 -0.00003 2.66573 R2 2.05285 0.00000 0.00000 0.00001 0.00001 2.05285 R3 2.61367 -0.00001 0.00000 -0.00001 -0.00001 2.61366 R4 2.05285 0.00000 0.00000 0.00001 0.00001 2.05285 R5 2.61372 -0.00003 0.00000 -0.00018 -0.00018 2.61355 R6 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R7 2.86171 0.00000 0.00000 0.00000 0.00000 2.86171 R8 4.34148 0.00000 0.00000 0.00041 0.00041 4.34189 R9 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R10 2.86170 0.00001 0.00000 0.00003 0.00003 2.86173 R11 4.34131 0.00000 0.00000 -0.00010 -0.00010 4.34121 R12 2.94255 -0.00001 0.00000 -0.00003 -0.00003 2.94252 R13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.07396 0.00000 0.00000 0.00001 0.00001 2.07397 R15 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R16 2.07395 0.00000 0.00000 -0.00001 -0.00001 2.07395 R17 2.61516 0.00001 0.00000 0.00003 0.00003 2.61519 R18 2.04265 0.00000 0.00000 -0.00001 -0.00001 2.04264 R19 2.63213 0.00000 0.00000 -0.00016 -0.00016 2.63197 R20 2.04266 0.00000 0.00000 -0.00001 -0.00001 2.04265 R21 2.63212 0.00002 0.00000 0.00004 0.00004 2.63217 R22 2.68503 0.00001 0.00000 0.00008 0.00008 2.68511 R23 2.68504 0.00000 0.00000 0.00006 0.00006 2.68510 R24 2.06699 0.00000 0.00000 0.00004 0.00004 2.06703 R25 2.08773 0.00000 0.00000 -0.00004 -0.00004 2.08769 A1 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A2 2.06879 0.00000 0.00000 0.00003 0.00003 2.06882 A3 2.09654 0.00000 0.00000 -0.00001 -0.00001 2.09653 A4 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A5 2.06877 0.00001 0.00000 -0.00001 -0.00001 2.06876 A6 2.09657 0.00000 0.00000 0.00003 0.00003 2.09660 A7 2.07650 0.00000 0.00000 0.00002 0.00002 2.07651 A8 2.10510 0.00000 0.00000 0.00011 0.00011 2.10521 A9 1.69923 0.00000 0.00000 -0.00004 -0.00004 1.69919 A10 2.02399 0.00000 0.00000 -0.00002 -0.00002 2.02397 A11 1.73716 0.00000 0.00000 0.00001 0.00001 1.73717 A12 1.64500 0.00001 0.00000 -0.00021 -0.00021 1.64479 A13 2.07650 0.00000 0.00000 0.00004 0.00004 2.07653 A14 2.10504 0.00000 0.00000 -0.00013 -0.00013 2.10491 A15 1.69932 0.00000 0.00000 0.00011 0.00011 1.69943 A16 2.02403 0.00000 0.00000 0.00000 0.00000 2.02403 A17 1.73704 0.00000 0.00000 -0.00011 -0.00011 1.73693 A18 1.64506 0.00001 0.00000 0.00021 0.00021 1.64527 A19 1.96916 0.00000 0.00000 -0.00004 -0.00004 1.96912 A20 1.88515 0.00000 0.00000 0.00010 0.00010 1.88525 A21 1.92305 0.00000 0.00000 -0.00004 -0.00004 1.92302 A22 1.90577 0.00000 0.00000 -0.00001 -0.00001 1.90576 A23 1.93716 0.00000 0.00000 0.00001 0.00001 1.93718 A24 1.83808 0.00000 0.00000 -0.00002 -0.00002 1.83805 A25 1.96913 0.00000 0.00000 0.00002 0.00002 1.96916 A26 1.88515 0.00000 0.00000 -0.00009 -0.00009 1.88506 A27 1.92307 0.00000 0.00000 0.00006 0.00006 1.92313 A28 1.90576 0.00000 0.00000 -0.00002 -0.00002 1.90574 A29 1.93716 0.00000 0.00000 -0.00002 -0.00002 1.93715 A30 1.83810 0.00000 0.00000 0.00003 0.00003 1.83813 A31 1.86855 0.00000 0.00000 -0.00011 -0.00011 1.86844 A32 1.54494 0.00000 0.00000 -0.00006 -0.00006 1.54488 A33 1.78633 0.00001 0.00000 0.00035 0.00035 1.78668 A34 2.21781 0.00000 0.00000 0.00006 0.00006 2.21787 A35 1.90138 -0.00001 0.00000 0.00000 0.00000 1.90138 A36 2.03583 0.00000 0.00000 -0.00013 -0.00013 2.03569 A37 1.86859 0.00000 0.00000 0.00006 0.00006 1.86866 A38 1.54523 0.00000 0.00000 0.00011 0.00011 1.54534 A39 1.78623 0.00001 0.00000 0.00007 0.00007 1.78630 A40 2.21774 0.00000 0.00000 -0.00002 -0.00002 2.21772 A41 1.90132 0.00000 0.00000 0.00012 0.00012 1.90144 A42 2.03582 0.00000 0.00000 -0.00025 -0.00025 2.03557 A43 1.84789 0.00001 0.00000 0.00040 0.00040 1.84829 A44 1.84795 0.00000 0.00000 0.00026 0.00026 1.84821 A45 1.87190 0.00000 0.00000 0.00010 0.00010 1.87200 A46 1.91293 0.00001 0.00000 0.00006 0.00006 1.91298 A47 1.91843 0.00000 0.00000 -0.00011 -0.00011 1.91832 A48 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A49 1.91839 0.00000 0.00000 0.00004 0.00004 1.91843 A50 1.92839 0.00000 0.00000 -0.00009 -0.00009 1.92830 D1 0.00007 0.00000 0.00000 0.00011 0.00011 0.00018 D2 2.89448 0.00000 0.00000 0.00021 0.00021 2.89469 D3 -2.89430 0.00000 0.00000 0.00004 0.00004 -2.89426 D4 0.00011 0.00000 0.00000 0.00014 0.00014 0.00025 D5 2.98789 0.00000 0.00000 -0.00010 -0.00010 2.98779 D6 -0.58320 0.00000 0.00000 0.00016 0.00016 -0.58304 D7 1.15161 0.00000 0.00000 -0.00010 -0.00010 1.15152 D8 0.09435 0.00000 0.00000 -0.00017 -0.00017 0.09417 D9 2.80645 0.00000 0.00000 0.00008 0.00008 2.80653 D10 -1.74193 0.00000 0.00000 -0.00017 -0.00017 -1.74210 D11 -2.98790 0.00000 0.00000 -0.00004 -0.00004 -2.98795 D12 0.58321 0.00000 0.00000 0.00019 0.00019 0.58340 D13 -1.15171 0.00000 0.00000 -0.00009 -0.00009 -1.15180 D14 -0.09433 0.00000 0.00000 0.00005 0.00005 -0.09428 D15 -2.80641 0.00000 0.00000 0.00029 0.00029 -2.80612 D16 1.74186 0.00000 0.00000 0.00000 0.00000 1.74186 D17 0.55239 0.00000 0.00000 -0.00083 -0.00083 0.55156 D18 -1.55579 0.00000 0.00000 -0.00086 -0.00086 -1.55665 D19 2.72822 0.00000 0.00000 -0.00087 -0.00087 2.72735 D20 -3.00639 0.00000 0.00000 -0.00057 -0.00057 -3.00697 D21 1.16861 0.00000 0.00000 -0.00060 -0.00060 1.16801 D22 -0.83057 0.00000 0.00000 -0.00061 -0.00061 -0.83118 D23 -1.21286 0.00000 0.00000 -0.00067 -0.00067 -1.21353 D24 2.96215 0.00000 0.00000 -0.00071 -0.00071 2.96145 D25 0.96297 0.00000 0.00000 -0.00071 -0.00071 0.96226 D26 -0.99652 0.00001 0.00000 -0.00021 -0.00021 -0.99673 D27 3.04352 0.00000 0.00000 -0.00022 -0.00022 3.04329 D28 1.00196 0.00000 0.00000 -0.00010 -0.00010 1.00186 D29 -3.11062 0.00000 0.00000 -0.00021 -0.00021 -3.11083 D30 0.92942 0.00000 0.00000 -0.00023 -0.00023 0.92919 D31 -1.11214 0.00000 0.00000 -0.00011 -0.00011 -1.11225 D32 1.12639 0.00000 0.00000 -0.00014 -0.00014 1.12624 D33 -1.11676 0.00000 0.00000 -0.00016 -0.00016 -1.11692 D34 3.12487 0.00000 0.00000 -0.00004 -0.00004 3.12483 D35 -0.55284 0.00000 0.00000 -0.00085 -0.00085 -0.55370 D36 1.55531 0.00000 0.00000 -0.00092 -0.00092 1.55439 D37 -2.72866 0.00000 0.00000 -0.00090 -0.00090 -2.72956 D38 3.00597 0.00000 0.00000 -0.00063 -0.00063 3.00534 D39 -1.16906 0.00000 0.00000 -0.00070 -0.00070 -1.16976 D40 0.83015 0.00000 0.00000 -0.00068 -0.00068 0.82947 D41 1.21253 0.00000 0.00000 -0.00062 -0.00062 1.21191 D42 -2.96250 0.00000 0.00000 -0.00069 -0.00069 -2.96319 D43 -0.96329 0.00000 0.00000 -0.00066 -0.00066 -0.96395 D44 0.99600 0.00000 0.00000 -0.00025 -0.00025 0.99575 D45 -3.04400 0.00000 0.00000 -0.00021 -0.00021 -3.04421 D46 -1.00239 0.00000 0.00000 -0.00043 -0.00043 -1.00283 D47 3.11009 0.00000 0.00000 -0.00021 -0.00021 3.10989 D48 -0.92991 0.00000 0.00000 -0.00017 -0.00017 -0.93007 D49 1.11170 0.00000 0.00000 -0.00039 -0.00039 1.11131 D50 -1.12688 0.00000 0.00000 -0.00017 -0.00017 -1.12705 D51 1.11631 0.00000 0.00000 -0.00013 -0.00013 1.11617 D52 -3.12527 0.00000 0.00000 -0.00036 -0.00036 -3.12563 D53 0.00032 0.00000 0.00000 0.00107 0.00107 0.00139 D54 -2.09603 0.00000 0.00000 0.00118 0.00118 -2.09485 D55 2.16842 0.00000 0.00000 0.00116 0.00116 2.16958 D56 2.09669 0.00000 0.00000 0.00116 0.00116 2.09785 D57 0.00034 0.00000 0.00000 0.00127 0.00127 0.00161 D58 -2.01840 0.00000 0.00000 0.00125 0.00125 -2.01714 D59 -2.16779 0.00000 0.00000 0.00114 0.00114 -2.16665 D60 2.01905 0.00000 0.00000 0.00125 0.00125 2.02030 D61 0.00031 0.00000 0.00000 0.00123 0.00123 0.00155 D62 0.00029 0.00000 0.00000 0.00030 0.00030 0.00059 D63 -1.77016 0.00000 0.00000 0.00010 0.00010 -1.77006 D64 1.91983 0.00001 0.00000 0.00047 0.00047 1.92030 D65 1.77036 0.00000 0.00000 0.00016 0.00016 1.77052 D66 -0.00010 0.00000 0.00000 -0.00004 -0.00004 -0.00014 D67 -2.59329 0.00001 0.00000 0.00033 0.00033 -2.59296 D68 -1.91938 -0.00001 0.00000 -0.00004 -0.00004 -1.91942 D69 2.59336 -0.00001 0.00000 -0.00024 -0.00024 2.59311 D70 0.00017 0.00000 0.00000 0.00012 0.00012 0.00029 D71 -2.16116 0.00001 0.00000 0.00134 0.00134 -2.15982 D72 -0.18685 0.00000 0.00000 0.00138 0.00138 -0.18547 D73 2.47091 0.00000 0.00000 0.00126 0.00126 2.47217 D74 2.16087 0.00000 0.00000 -0.00143 -0.00143 2.15944 D75 0.18659 0.00000 0.00000 -0.00158 -0.00158 0.18500 D76 -2.47092 0.00000 0.00000 -0.00133 -0.00133 -2.47224 D77 0.30062 -0.00001 0.00000 -0.00236 -0.00236 0.29826 D78 2.37612 0.00000 0.00000 -0.00227 -0.00227 2.37385 D79 -1.78444 0.00000 0.00000 -0.00241 -0.00241 -1.78686 D80 -0.30053 0.00001 0.00000 0.00247 0.00247 -0.29806 D81 -2.37601 0.00000 0.00000 0.00234 0.00234 -2.37367 D82 1.78457 0.00000 0.00000 0.00242 0.00242 1.78698 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004302 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-4.782288D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836186 0.685878 1.529707 2 6 0 0.847470 -0.724506 1.505108 3 1 0 0.411086 -1.282273 2.328857 4 1 0 0.391320 1.207534 2.372362 5 6 0 1.118689 1.369331 0.360938 6 1 0 0.971619 2.447217 0.331835 7 6 0 1.140828 -1.362088 0.313387 8 1 0 1.011186 -2.440531 0.246609 9 6 0 2.104021 0.807294 -0.642301 10 6 0 2.117420 -0.749539 -0.668623 11 1 0 3.104675 1.172372 -0.376566 12 1 0 1.902212 1.215675 -1.640800 13 1 0 3.123875 -1.106132 -0.413471 14 1 0 1.923932 -1.127293 -1.680718 15 6 0 -0.731795 0.700640 -0.825509 16 6 0 -0.720022 -0.682992 -0.850018 17 1 0 -0.429540 1.369034 -1.619407 18 1 0 -0.406754 -1.317493 -1.667130 19 8 0 -1.778339 1.129510 -0.012702 20 8 0 -1.759160 -1.158237 -0.053491 21 6 0 -2.559084 -0.026200 0.258838 22 1 0 -2.826961 -0.047360 1.319143 23 1 0 -3.467763 -0.022547 -0.369475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410644 0.000000 3 H 2.166326 1.086323 0.000000 4 H 1.086323 2.166329 2.490266 0.000000 5 C 1.383089 2.401424 3.377042 2.145010 0.000000 6 H 2.134374 3.384052 4.267480 2.457094 1.088262 7 C 2.401334 1.383029 2.144998 3.376995 2.731922 8 H 3.383991 2.134330 2.457119 4.267486 3.813092 9 C 2.517889 2.921763 4.007506 3.490234 1.514349 10 C 2.921410 2.517639 3.490024 4.007137 2.558724 11 H 3.002765 3.497687 4.538724 3.862659 2.127638 12 H 3.386623 3.843634 4.921522 4.288162 2.155104 13 H 3.495820 3.001433 3.861426 4.536603 3.278474 14 H 3.844166 3.386812 4.288288 4.922172 3.324140 15 C 2.829457 3.155455 3.897197 3.427055 2.297628 16 C 3.155738 2.829377 3.426921 3.897807 3.009867 17 H 3.462035 3.971934 4.829583 4.078494 2.513718 18 H 3.972173 3.462341 4.078972 4.830132 3.695816 19 O 3.067829 3.554715 4.011631 3.225219 2.930851 20 O 3.555713 3.067878 3.225048 4.013253 3.852579 21 C 3.694593 3.693972 3.832050 3.833270 3.934964 22 H 3.741741 3.740930 3.609637 3.611282 4.300386 23 H 4.757387 4.756894 4.890130 4.891144 4.848337 6 7 8 9 10 6 H 0.000000 7 C 3.813105 0.000000 8 H 4.888651 1.088258 0.000000 9 C 2.218248 2.558769 3.540172 0.000000 10 C 3.540201 1.514361 2.218300 1.557113 0.000000 11 H 2.583987 3.279667 4.221861 1.097818 2.180301 12 H 2.504793 3.323163 4.209998 1.097498 2.203068 13 H 4.220660 2.127512 2.584527 2.180289 1.097821 14 H 4.211222 2.155188 2.504454 2.203036 1.097485 15 C 2.700295 3.009759 3.748916 2.843729 3.200885 16 C 3.749218 2.297269 2.699743 3.199894 2.844013 17 H 2.633072 3.696049 4.480011 2.772945 3.446644 18 H 4.479822 2.513851 2.633281 3.445139 2.773273 19 O 3.068766 3.851744 4.538048 3.946256 4.374700 20 O 4.539265 2.930203 3.067435 4.374263 3.946302 21 C 4.311493 3.934072 4.309985 4.821961 4.822146 22 H 4.650473 4.299233 4.648545 5.375154 5.375051 23 H 5.128321 4.847658 5.127103 5.639845 5.640238 11 12 13 14 15 11 H 0.000000 12 H 1.745302 0.000000 13 H 2.278883 2.896477 0.000000 14 H 2.895414 2.343409 1.745344 0.000000 15 C 3.891347 2.804988 4.277895 3.335507 0.000000 16 C 4.277247 3.332625 3.891678 2.806770 1.383899 17 H 3.751534 2.336888 4.495273 3.431361 1.080918 18 H 4.493897 3.427675 3.752556 2.338473 2.210619 19 O 4.896739 4.025492 5.402814 4.645669 1.392781 20 O 5.403055 4.643345 4.896563 4.026660 2.259848 21 C 5.823957 5.005401 5.823596 5.007166 2.245682 22 H 6.288679 5.720280 6.287718 5.721573 3.090106 23 H 6.680181 5.655625 6.680253 5.657755 2.866442 16 17 18 19 20 16 C 0.000000 17 H 2.210690 0.000000 18 H 1.080925 2.687047 0.000000 19 O 2.259712 2.111428 3.256716 0.000000 20 O 1.392882 3.256851 2.111444 2.288191 0.000000 21 C 2.245682 3.163769 3.163750 1.420902 1.420893 22 H 3.090061 4.048318 4.048267 2.063600 2.063582 23 H 2.866564 3.567860 3.567992 2.075735 2.075804 21 22 23 21 C 0.000000 22 H 1.093825 0.000000 23 H 1.104757 1.806287 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 0.813518 0.705659 1.466392 2 6 0 0.812912 -0.704985 1.466649 3 1 0 0.371842 -1.244453 2.300033 4 1 0 0.373066 1.245812 2.299659 5 6 0 1.101770 1.366006 0.285804 6 1 0 0.963792 2.444413 0.237692 7 6 0 1.100883 -1.365916 0.286389 8 1 0 0.962155 -2.444237 0.238605 9 6 0 2.082329 0.778094 -0.707232 10 6 0 2.082603 -0.779018 -0.706117 11 1 0 3.086025 1.139351 -0.447823 12 1 0 1.883968 1.170506 -1.712801 13 1 0 3.086016 -1.139530 -0.444573 14 1 0 1.885936 -1.172902 -1.711428 15 6 0 -0.754286 0.692135 -0.888949 16 6 0 -0.754177 -0.691764 -0.889074 17 1 0 -0.446409 1.343866 -1.694456 18 1 0 -0.446271 -1.343181 -1.694834 19 8 0 -1.797176 1.144066 -0.083979 20 8 0 -1.797284 -1.144125 -0.084451 21 6 0 -2.587636 -0.000058 0.207767 22 1 0 -2.855681 -0.000274 1.268240 23 1 0 -3.496253 0.000182 -0.420647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546787 0.9995902 0.9278416 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2943954051 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000007 0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.508383877 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 0.000004349 0.000001677 -0.000003396 2 6 -0.000015839 0.000028219 0.000048512 3 1 0.000001285 0.000000622 0.000000744 4 1 0.000001479 0.000000783 -0.000000731 5 6 0.000001869 0.000004002 0.000002289 6 1 -0.000001124 -0.000000336 0.000000183 7 6 0.000017319 -0.000028643 -0.000051766 8 1 0.000002573 -0.000001224 -0.000000793 9 6 0.000001239 -0.000004857 0.000000063 10 6 0.000000862 0.000001616 -0.000003409 11 1 -0.000000270 -0.000001067 0.000000568 12 1 0.000000810 -0.000000197 -0.000001751 13 1 0.000000051 -0.000000108 -0.000003327 14 1 -0.000003779 0.000001644 -0.000000494 15 6 -0.000002534 -0.000034553 0.000009432 16 6 -0.000006760 -0.000001031 0.000000293 17 1 -0.000001381 -0.000000984 -0.000000277 18 1 0.000001559 -0.000000263 0.000001828 19 8 -0.000015812 0.000016996 0.000018005 20 8 0.000007520 0.000021878 -0.000009387 21 6 0.000006384 -0.000001225 -0.000010813 22 1 0.000001369 0.000003651 0.000000977 23 1 -0.000001169 -0.000006597 0.000003248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051766 RMS 0.000012283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053709 RMS 0.000005737 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 14 15 16 17 18 19 20 21 23 24 25 26 30 31 32 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03866 0.00078 0.00242 0.00377 0.00508 Eigenvalues --- 0.01410 0.01524 0.01609 0.01799 0.02380 Eigenvalues --- 0.02506 0.02833 0.03044 0.03533 0.03786 Eigenvalues --- 0.03871 0.04001 0.04254 0.04548 0.04795 Eigenvalues --- 0.04998 0.05951 0.06906 0.07216 0.07377 Eigenvalues --- 0.07600 0.07745 0.08444 0.08632 0.09449 Eigenvalues --- 0.10083 0.10135 0.10236 0.11382 0.11412 Eigenvalues --- 0.11657 0.12923 0.15303 0.18834 0.19497 Eigenvalues --- 0.24549 0.24769 0.25074 0.25604 0.27325 Eigenvalues --- 0.28448 0.30257 0.30662 0.31038 0.31500 Eigenvalues --- 0.32119 0.32681 0.33658 0.34785 0.35487 Eigenvalues --- 0.35571 0.36014 0.36384 0.36441 0.37084 Eigenvalues --- 0.38241 0.39088 0.49910 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D76 1 -0.57358 -0.57107 -0.16527 0.16047 0.14474 R17 D73 D6 D15 D17 1 0.14113 -0.13666 -0.12132 0.11431 0.11415 RFO step: Lambda0=4.516297059D-12 Lambda=-3.55914491D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033961 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66573 0.00000 0.00000 -0.00001 -0.00001 2.66572 R2 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R3 2.61366 0.00000 0.00000 0.00001 0.00001 2.61367 R4 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R5 2.61355 0.00005 0.00000 0.00012 0.00012 2.61366 R6 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R7 2.86171 0.00001 0.00000 0.00001 0.00001 2.86171 R8 4.34189 0.00001 0.00000 -0.00022 -0.00022 4.34167 R9 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R10 2.86173 0.00000 0.00000 -0.00001 -0.00001 2.86172 R11 4.34121 0.00000 0.00000 0.00016 0.00016 4.34136 R12 2.94252 0.00000 0.00000 0.00000 0.00000 2.94251 R13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.07397 0.00000 0.00000 -0.00001 -0.00001 2.07396 R15 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R16 2.07395 0.00000 0.00000 0.00001 0.00001 2.07395 R17 2.61519 -0.00001 0.00000 -0.00002 -0.00002 2.61517 R18 2.04264 0.00000 0.00000 0.00001 0.00001 2.04264 R19 2.63197 0.00002 0.00000 0.00009 0.00009 2.63206 R20 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R21 2.63217 -0.00002 0.00000 -0.00006 -0.00006 2.63211 R22 2.68511 -0.00001 0.00000 -0.00003 -0.00003 2.68508 R23 2.68510 -0.00001 0.00000 -0.00002 -0.00002 2.68508 R24 2.06703 0.00000 0.00000 -0.00001 -0.00001 2.06702 R25 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A1 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 A2 2.06882 0.00000 0.00000 -0.00002 -0.00002 2.06880 A3 2.09653 0.00000 0.00000 0.00001 0.00001 2.09654 A4 2.09084 0.00000 0.00000 0.00001 0.00001 2.09084 A5 2.06876 -0.00001 0.00000 0.00001 0.00001 2.06878 A6 2.09660 0.00000 0.00000 -0.00003 -0.00003 2.09657 A7 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A8 2.10521 0.00000 0.00000 -0.00009 -0.00009 2.10512 A9 1.69919 0.00000 0.00000 0.00004 0.00004 1.69923 A10 2.02397 0.00000 0.00000 0.00002 0.00002 2.02399 A11 1.73717 0.00000 0.00000 -0.00004 -0.00004 1.73713 A12 1.64479 0.00000 0.00000 0.00015 0.00015 1.64494 A13 2.07653 0.00000 0.00000 -0.00001 -0.00001 2.07652 A14 2.10491 0.00000 0.00000 0.00008 0.00008 2.10499 A15 1.69943 0.00000 0.00000 -0.00007 -0.00007 1.69936 A16 2.02403 0.00000 0.00000 0.00000 0.00000 2.02403 A17 1.73693 0.00000 0.00000 0.00008 0.00008 1.73701 A18 1.64527 0.00000 0.00000 -0.00015 -0.00015 1.64512 A19 1.96912 0.00001 0.00000 0.00003 0.00003 1.96915 A20 1.88525 0.00000 0.00000 -0.00006 -0.00006 1.88518 A21 1.92302 0.00000 0.00000 0.00003 0.00003 1.92305 A22 1.90576 0.00000 0.00000 -0.00001 -0.00001 1.90576 A23 1.93718 0.00000 0.00000 -0.00002 -0.00002 1.93716 A24 1.83805 0.00000 0.00000 0.00002 0.00002 1.83808 A25 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96915 A26 1.88506 0.00000 0.00000 0.00006 0.00006 1.88512 A27 1.92313 0.00000 0.00000 -0.00004 -0.00004 1.92309 A28 1.90574 0.00000 0.00000 0.00000 0.00000 1.90575 A29 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A30 1.83813 0.00000 0.00000 -0.00002 -0.00002 1.83811 A31 1.86844 0.00000 0.00000 0.00008 0.00008 1.86852 A32 1.54488 0.00000 0.00000 0.00006 0.00006 1.54494 A33 1.78668 0.00000 0.00000 -0.00009 -0.00009 1.78659 A34 2.21787 -0.00001 0.00000 -0.00005 -0.00005 2.21782 A35 1.90138 0.00001 0.00000 0.00002 0.00002 1.90139 A36 2.03569 0.00000 0.00000 0.00000 0.00000 2.03570 A37 1.86866 0.00000 0.00000 -0.00005 -0.00005 1.86860 A38 1.54534 0.00000 0.00000 -0.00016 -0.00016 1.54518 A39 1.78630 0.00001 0.00000 0.00010 0.00010 1.78641 A40 2.21772 0.00000 0.00000 0.00003 0.00003 2.21775 A41 1.90144 -0.00001 0.00000 -0.00004 -0.00004 1.90140 A42 2.03557 0.00000 0.00000 0.00009 0.00009 2.03566 A43 1.84829 -0.00001 0.00000 -0.00013 -0.00013 1.84816 A44 1.84821 0.00001 0.00000 -0.00005 -0.00005 1.84816 A45 1.87200 0.00000 0.00000 -0.00002 -0.00002 1.87198 A46 1.91298 -0.00001 0.00000 -0.00003 -0.00003 1.91296 A47 1.91832 0.00001 0.00000 0.00007 0.00007 1.91839 A48 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A49 1.91843 -0.00001 0.00000 -0.00004 -0.00004 1.91839 A50 1.92830 0.00000 0.00000 0.00001 0.00001 1.92831 D1 0.00018 0.00000 0.00000 -0.00009 -0.00009 0.00009 D2 2.89469 0.00000 0.00000 -0.00011 -0.00011 2.89457 D3 -2.89426 0.00000 0.00000 -0.00009 -0.00009 -2.89435 D4 0.00025 0.00000 0.00000 -0.00012 -0.00012 0.00013 D5 2.98779 0.00000 0.00000 0.00005 0.00005 2.98784 D6 -0.58304 0.00000 0.00000 -0.00010 -0.00010 -0.58314 D7 1.15152 0.00000 0.00000 0.00008 0.00008 1.15159 D8 0.09417 0.00000 0.00000 0.00005 0.00005 0.09423 D9 2.80653 0.00000 0.00000 -0.00010 -0.00010 2.80643 D10 -1.74210 0.00000 0.00000 0.00008 0.00008 -1.74202 D11 -2.98795 0.00000 0.00000 0.00003 0.00003 -2.98791 D12 0.58340 0.00000 0.00000 -0.00013 -0.00013 0.58327 D13 -1.15180 0.00000 0.00000 0.00008 0.00008 -1.15173 D14 -0.09428 0.00000 0.00000 0.00001 0.00001 -0.09427 D15 -2.80612 0.00000 0.00000 -0.00014 -0.00014 -2.80626 D16 1.74186 0.00000 0.00000 0.00006 0.00006 1.74192 D17 0.55156 0.00000 0.00000 0.00060 0.00060 0.55216 D18 -1.55665 0.00000 0.00000 0.00063 0.00063 -1.55602 D19 2.72735 0.00000 0.00000 0.00062 0.00062 2.72797 D20 -3.00697 0.00000 0.00000 0.00044 0.00044 -3.00653 D21 1.16801 0.00000 0.00000 0.00048 0.00048 1.16849 D22 -0.83118 0.00000 0.00000 0.00047 0.00047 -0.83071 D23 -1.21353 0.00000 0.00000 0.00048 0.00048 -1.21305 D24 2.96145 0.00000 0.00000 0.00051 0.00051 2.96196 D25 0.96226 0.00000 0.00000 0.00050 0.00050 0.96276 D26 -0.99673 -0.00001 0.00000 0.00018 0.00018 -0.99654 D27 3.04329 0.00000 0.00000 0.00020 0.00020 3.04350 D28 1.00186 0.00000 0.00000 0.00019 0.00019 1.00205 D29 -3.11083 -0.00001 0.00000 0.00018 0.00018 -3.11065 D30 0.92919 0.00000 0.00000 0.00020 0.00020 0.92938 D31 -1.11225 0.00000 0.00000 0.00019 0.00019 -1.11206 D32 1.12624 0.00000 0.00000 0.00013 0.00013 1.12637 D33 -1.11692 0.00000 0.00000 0.00015 0.00015 -1.11677 D34 3.12483 0.00000 0.00000 0.00014 0.00014 3.12497 D35 -0.55370 0.00000 0.00000 0.00061 0.00061 -0.55308 D36 1.55439 0.00000 0.00000 0.00065 0.00065 1.55504 D37 -2.72956 0.00000 0.00000 0.00065 0.00065 -2.72891 D38 3.00534 0.00000 0.00000 0.00046 0.00046 3.00580 D39 -1.16976 0.00000 0.00000 0.00050 0.00050 -1.16926 D40 0.82947 0.00000 0.00000 0.00050 0.00050 0.82997 D41 1.21191 0.00000 0.00000 0.00045 0.00045 1.21237 D42 -2.96319 0.00000 0.00000 0.00049 0.00049 -2.96270 D43 -0.96395 0.00000 0.00000 0.00048 0.00048 -0.96347 D44 0.99575 0.00000 0.00000 0.00019 0.00019 0.99595 D45 -3.04421 0.00000 0.00000 0.00015 0.00015 -3.04406 D46 -1.00283 0.00000 0.00000 0.00021 0.00021 -1.00261 D47 3.10989 0.00000 0.00000 0.00018 0.00018 3.11007 D48 -0.93007 0.00000 0.00000 0.00013 0.00013 -0.92994 D49 1.11131 0.00000 0.00000 0.00020 0.00020 1.11151 D50 -1.12705 0.00000 0.00000 0.00016 0.00016 -1.12690 D51 1.11617 0.00000 0.00000 0.00011 0.00011 1.11628 D52 -3.12563 0.00000 0.00000 0.00018 0.00018 -3.12546 D53 0.00139 0.00000 0.00000 -0.00078 -0.00078 0.00061 D54 -2.09485 0.00000 0.00000 -0.00085 -0.00085 -2.09570 D55 2.16958 0.00000 0.00000 -0.00083 -0.00083 2.16875 D56 2.09785 0.00000 0.00000 -0.00084 -0.00084 2.09701 D57 0.00161 0.00000 0.00000 -0.00091 -0.00091 0.00070 D58 -2.01714 0.00000 0.00000 -0.00090 -0.00090 -2.01804 D59 -2.16665 0.00000 0.00000 -0.00083 -0.00083 -2.16747 D60 2.02030 0.00000 0.00000 -0.00090 -0.00090 2.01940 D61 0.00155 0.00000 0.00000 -0.00088 -0.00088 0.00066 D62 0.00059 0.00000 0.00000 -0.00025 -0.00025 0.00034 D63 -1.77006 0.00000 0.00000 0.00000 0.00000 -1.77006 D64 1.92030 0.00000 0.00000 -0.00017 -0.00017 1.92013 D65 1.77052 0.00000 0.00000 -0.00013 -0.00013 1.77039 D66 -0.00014 0.00000 0.00000 0.00012 0.00012 -0.00002 D67 -2.59296 0.00000 0.00000 -0.00005 -0.00005 -2.59301 D68 -1.91942 -0.00001 0.00000 -0.00019 -0.00019 -1.91961 D69 2.59311 0.00000 0.00000 0.00006 0.00006 2.59318 D70 0.00029 0.00000 0.00000 -0.00011 -0.00011 0.00018 D71 -2.15982 -0.00001 0.00000 -0.00034 -0.00034 -2.16015 D72 -0.18547 0.00000 0.00000 -0.00028 -0.00028 -0.18575 D73 2.47217 0.00000 0.00000 -0.00036 -0.00036 2.47181 D74 2.15944 0.00000 0.00000 0.00044 0.00044 2.15988 D75 0.18500 0.00000 0.00000 0.00047 0.00047 0.18547 D76 -2.47224 0.00000 0.00000 0.00033 0.00033 -2.47191 D77 0.29826 0.00000 0.00000 0.00057 0.00057 0.29883 D78 2.37385 0.00000 0.00000 0.00055 0.00055 2.37440 D79 -1.78686 0.00000 0.00000 0.00059 0.00059 -1.78627 D80 -0.29806 0.00000 0.00000 -0.00066 -0.00066 -0.29872 D81 -2.37367 0.00000 0.00000 -0.00061 -0.00061 -2.37428 D82 1.78698 0.00000 0.00000 -0.00061 -0.00061 1.78637 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001718 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-1.779358D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4106 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0863 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0863 -DE/DX = 0.0 ! ! R5 R(2,7) 1.383 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.0883 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5143 -DE/DX = 0.0 ! ! R8 R(5,15) 2.2976 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0883 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5144 -DE/DX = 0.0 ! ! R11 R(7,16) 2.2973 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5571 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0978 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0975 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0978 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0975 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3839 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0809 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3928 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0809 -DE/DX = 0.0 ! ! R21 R(16,20) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4209 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4209 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0938 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1048 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7963 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5345 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1223 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.796 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.5315 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.1263 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.9753 -DE/DX = 0.0 ! ! A8 A(1,5,9) 120.6194 -DE/DX = 0.0 ! ! A9 A(1,5,15) 97.3565 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.9647 -DE/DX = 0.0 ! ! A11 A(6,5,15) 99.5326 -DE/DX = 0.0 ! ! A12 A(9,5,15) 94.2396 -DE/DX = 0.0 ! ! A13 A(2,7,8) 118.9765 -DE/DX = 0.0 ! ! A14 A(2,7,10) 120.6027 -DE/DX = 0.0 ! ! A15 A(2,7,16) 97.3704 -DE/DX = 0.0 ! ! A16 A(8,7,10) 115.9686 -DE/DX = 0.0 ! ! A17 A(8,7,16) 99.5188 -DE/DX = 0.0 ! ! A18 A(10,7,16) 94.2669 -DE/DX = 0.0 ! ! A19 A(5,9,10) 112.8221 -DE/DX = 0.0 ! ! A20 A(5,9,11) 108.0166 -DE/DX = 0.0 ! ! A21 A(5,9,12) 110.1807 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.1922 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.992 -DE/DX = 0.0 ! ! A24 A(11,9,12) 105.3127 -DE/DX = 0.0 ! ! A25 A(7,10,9) 112.8245 -DE/DX = 0.0 ! ! A26 A(7,10,13) 108.0059 -DE/DX = 0.0 ! ! A27 A(7,10,14) 110.1873 -DE/DX = 0.0 ! ! A28 A(9,10,13) 109.1911 -DE/DX = 0.0 ! ! A29 A(9,10,14) 110.9903 -DE/DX = 0.0 ! ! A30 A(13,10,14) 105.3171 -DE/DX = 0.0 ! ! A31 A(5,15,16) 107.054 -DE/DX = 0.0 ! ! A32 A(5,15,17) 88.5153 -DE/DX = 0.0 ! ! A33 A(5,15,19) 102.3689 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.0745 -DE/DX = 0.0 ! ! A35 A(16,15,19) 108.9409 -DE/DX = 0.0 ! ! A36 A(17,15,19) 116.6367 -DE/DX = 0.0 ! ! A37 A(7,16,15) 107.0661 -DE/DX = 0.0 ! ! A38 A(7,16,18) 88.5416 -DE/DX = 0.0 ! ! A39 A(7,16,20) 102.3477 -DE/DX = 0.0 ! ! A40 A(15,16,18) 127.0662 -DE/DX = 0.0 ! ! A41 A(15,16,20) 108.9447 -DE/DX = 0.0 ! ! A42 A(18,16,20) 116.6294 -DE/DX = 0.0 ! ! A43 A(15,19,21) 105.8993 -DE/DX = 0.0 ! ! A44 A(16,20,21) 105.8943 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2577 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.6059 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.9117 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.6051 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.9179 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.4833 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0105 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 165.8534 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -165.8288 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 0.0141 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 171.1876 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -33.4058 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 65.977 -DE/DX = 0.0 ! ! D8 D(4,1,5,6) 5.3957 -DE/DX = 0.0 ! ! D9 D(4,1,5,9) 160.8024 -DE/DX = 0.0 ! ! D10 D(4,1,5,15) -99.8149 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -171.1967 -DE/DX = 0.0 ! ! D12 D(1,2,7,10) 33.4264 -DE/DX = 0.0 ! ! D13 D(1,2,7,16) -65.9936 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -5.4018 -DE/DX = 0.0 ! ! D15 D(3,2,7,10) -160.7788 -DE/DX = 0.0 ! ! D16 D(3,2,7,16) 99.8013 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 31.602 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -89.1895 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) 156.2655 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -172.2865 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 66.922 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) -47.6229 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -69.5301 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) 169.6784 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 55.1335 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -57.1082 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 174.3679 -DE/DX = 0.0 ! ! D28 D(1,5,15,19) 57.4023 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -178.2376 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 53.2385 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) -63.7271 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 64.5291 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -63.9948 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) 179.0396 -DE/DX = 0.0 ! ! D35 D(2,7,10,9) -31.7244 -DE/DX = 0.0 ! ! D36 D(2,7,10,13) 89.0599 -DE/DX = 0.0 ! ! D37 D(2,7,10,14) -156.3924 -DE/DX = 0.0 ! ! D38 D(8,7,10,9) 172.1932 -DE/DX = 0.0 ! ! D39 D(8,7,10,13) -67.0224 -DE/DX = 0.0 ! ! D40 D(8,7,10,14) 47.5253 -DE/DX = 0.0 ! ! D41 D(16,7,10,9) 69.4376 -DE/DX = 0.0 ! ! D42 D(16,7,10,13) -169.7781 -DE/DX = 0.0 ! ! D43 D(16,7,10,14) -55.2303 -DE/DX = 0.0 ! ! D44 D(2,7,16,15) 57.0524 -DE/DX = 0.0 ! ! D45 D(2,7,16,18) -174.4202 -DE/DX = 0.0 ! ! D46 D(2,7,16,20) -57.4577 -DE/DX = 0.0 ! ! D47 D(8,7,16,15) 178.1834 -DE/DX = 0.0 ! ! D48 D(8,7,16,18) -53.2892 -DE/DX = 0.0 ! ! D49 D(8,7,16,20) 63.6733 -DE/DX = 0.0 ! ! D50 D(10,7,16,15) -64.5755 -DE/DX = 0.0 ! ! D51 D(10,7,16,18) 63.9519 -DE/DX = 0.0 ! ! D52 D(10,7,16,20) -179.0856 -DE/DX = 0.0 ! ! D53 D(5,9,10,7) 0.0795 -DE/DX = 0.0 ! ! D54 D(5,9,10,13) -120.0262 -DE/DX = 0.0 ! ! D55 D(5,9,10,14) 124.3077 -DE/DX = 0.0 ! ! D56 D(11,9,10,7) 120.198 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) 0.0922 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) -115.5738 -DE/DX = 0.0 ! ! D59 D(12,9,10,7) -124.1396 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) 115.7546 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) 0.0886 -DE/DX = 0.0 ! ! D62 D(5,15,16,7) 0.0337 -DE/DX = 0.0 ! ! D63 D(5,15,16,18) -101.4171 -DE/DX = 0.0 ! ! D64 D(5,15,16,20) 110.0251 -DE/DX = 0.0 ! ! D65 D(17,15,16,7) 101.4431 -DE/DX = 0.0 ! ! D66 D(17,15,16,18) -0.0077 -DE/DX = 0.0 ! ! D67 D(17,15,16,20) -148.5655 -DE/DX = 0.0 ! ! D68 D(19,15,16,7) -109.9746 -DE/DX = 0.0 ! ! D69 D(19,15,16,18) 148.5745 -DE/DX = 0.0 ! ! D70 D(19,15,16,20) 0.0168 -DE/DX = 0.0 ! ! D71 D(5,15,19,21) -123.7484 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -10.6266 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 141.6449 -DE/DX = 0.0 ! ! D74 D(7,16,20,21) 123.7269 -DE/DX = 0.0 ! ! D75 D(15,16,20,21) 10.6 -DE/DX = 0.0 ! ! D76 D(18,16,20,21) -141.6491 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 17.0889 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 136.0118 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -102.3794 -DE/DX = 0.0 ! ! D80 D(16,20,21,19) -17.0778 -DE/DX = 0.0 ! ! D81 D(16,20,21,22) -136.0012 -DE/DX = 0.0 ! ! D82 D(16,20,21,23) 102.3866 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836186 0.685878 1.529707 2 6 0 0.847470 -0.724506 1.505108 3 1 0 0.411086 -1.282273 2.328857 4 1 0 0.391320 1.207534 2.372362 5 6 0 1.118689 1.369331 0.360938 6 1 0 0.971619 2.447217 0.331835 7 6 0 1.140828 -1.362088 0.313387 8 1 0 1.011186 -2.440531 0.246609 9 6 0 2.104021 0.807294 -0.642301 10 6 0 2.117420 -0.749539 -0.668623 11 1 0 3.104675 1.172372 -0.376566 12 1 0 1.902212 1.215675 -1.640800 13 1 0 3.123875 -1.106132 -0.413471 14 1 0 1.923932 -1.127293 -1.680718 15 6 0 -0.731795 0.700640 -0.825509 16 6 0 -0.720022 -0.682992 -0.850018 17 1 0 -0.429540 1.369034 -1.619407 18 1 0 -0.406754 -1.317493 -1.667130 19 8 0 -1.778339 1.129510 -0.012702 20 8 0 -1.759160 -1.158237 -0.053491 21 6 0 -2.559084 -0.026200 0.258838 22 1 0 -2.826961 -0.047360 1.319143 23 1 0 -3.467763 -0.022547 -0.369475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410644 0.000000 3 H 2.166326 1.086323 0.000000 4 H 1.086323 2.166329 2.490266 0.000000 5 C 1.383089 2.401424 3.377042 2.145010 0.000000 6 H 2.134374 3.384052 4.267480 2.457094 1.088262 7 C 2.401334 1.383029 2.144998 3.376995 2.731922 8 H 3.383991 2.134330 2.457119 4.267486 3.813092 9 C 2.517889 2.921763 4.007506 3.490234 1.514349 10 C 2.921410 2.517639 3.490024 4.007137 2.558724 11 H 3.002765 3.497687 4.538724 3.862659 2.127638 12 H 3.386623 3.843634 4.921522 4.288162 2.155104 13 H 3.495820 3.001433 3.861426 4.536603 3.278474 14 H 3.844166 3.386812 4.288288 4.922172 3.324140 15 C 2.829457 3.155455 3.897197 3.427055 2.297628 16 C 3.155738 2.829377 3.426921 3.897807 3.009867 17 H 3.462035 3.971934 4.829583 4.078494 2.513718 18 H 3.972173 3.462341 4.078972 4.830132 3.695816 19 O 3.067829 3.554715 4.011631 3.225219 2.930851 20 O 3.555713 3.067878 3.225048 4.013253 3.852579 21 C 3.694593 3.693972 3.832050 3.833270 3.934964 22 H 3.741741 3.740930 3.609637 3.611282 4.300386 23 H 4.757387 4.756894 4.890130 4.891144 4.848337 6 7 8 9 10 6 H 0.000000 7 C 3.813105 0.000000 8 H 4.888651 1.088258 0.000000 9 C 2.218248 2.558769 3.540172 0.000000 10 C 3.540201 1.514361 2.218300 1.557113 0.000000 11 H 2.583987 3.279667 4.221861 1.097818 2.180301 12 H 2.504793 3.323163 4.209998 1.097498 2.203068 13 H 4.220660 2.127512 2.584527 2.180289 1.097821 14 H 4.211222 2.155188 2.504454 2.203036 1.097485 15 C 2.700295 3.009759 3.748916 2.843729 3.200885 16 C 3.749218 2.297269 2.699743 3.199894 2.844013 17 H 2.633072 3.696049 4.480011 2.772945 3.446644 18 H 4.479822 2.513851 2.633281 3.445139 2.773273 19 O 3.068766 3.851744 4.538048 3.946256 4.374700 20 O 4.539265 2.930203 3.067435 4.374263 3.946302 21 C 4.311493 3.934072 4.309985 4.821961 4.822146 22 H 4.650473 4.299233 4.648545 5.375154 5.375051 23 H 5.128321 4.847658 5.127103 5.639845 5.640238 11 12 13 14 15 11 H 0.000000 12 H 1.745302 0.000000 13 H 2.278883 2.896477 0.000000 14 H 2.895414 2.343409 1.745344 0.000000 15 C 3.891347 2.804988 4.277895 3.335507 0.000000 16 C 4.277247 3.332625 3.891678 2.806770 1.383899 17 H 3.751534 2.336888 4.495273 3.431361 1.080918 18 H 4.493897 3.427675 3.752556 2.338473 2.210619 19 O 4.896739 4.025492 5.402814 4.645669 1.392781 20 O 5.403055 4.643345 4.896563 4.026660 2.259848 21 C 5.823957 5.005401 5.823596 5.007166 2.245682 22 H 6.288679 5.720280 6.287718 5.721573 3.090106 23 H 6.680181 5.655625 6.680253 5.657755 2.866442 16 17 18 19 20 16 C 0.000000 17 H 2.210690 0.000000 18 H 1.080925 2.687047 0.000000 19 O 2.259712 2.111428 3.256716 0.000000 20 O 1.392882 3.256851 2.111444 2.288191 0.000000 21 C 2.245682 3.163769 3.163750 1.420902 1.420893 22 H 3.090061 4.048318 4.048267 2.063600 2.063582 23 H 2.866564 3.567860 3.567992 2.075735 2.075804 21 22 23 21 C 0.000000 22 H 1.093825 0.000000 23 H 1.104757 1.806287 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 0.813518 0.705659 1.466392 2 6 0 0.812912 -0.704985 1.466649 3 1 0 0.371842 -1.244453 2.300033 4 1 0 0.373066 1.245812 2.299659 5 6 0 1.101770 1.366006 0.285804 6 1 0 0.963792 2.444413 0.237692 7 6 0 1.100883 -1.365916 0.286389 8 1 0 0.962155 -2.444237 0.238605 9 6 0 2.082329 0.778094 -0.707232 10 6 0 2.082603 -0.779018 -0.706117 11 1 0 3.086025 1.139351 -0.447823 12 1 0 1.883968 1.170506 -1.712801 13 1 0 3.086016 -1.139530 -0.444573 14 1 0 1.885936 -1.172902 -1.711428 15 6 0 -0.754286 0.692135 -0.888949 16 6 0 -0.754177 -0.691764 -0.889074 17 1 0 -0.446409 1.343866 -1.694456 18 1 0 -0.446271 -1.343181 -1.694834 19 8 0 -1.797176 1.144066 -0.083979 20 8 0 -1.797284 -1.144125 -0.084451 21 6 0 -2.587636 -0.000058 0.207767 22 1 0 -2.855681 -0.000274 1.268240 23 1 0 -3.496253 0.000182 -0.420647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546787 0.9995902 0.9278416 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16866 -19.16864 -10.28695 -10.23783 -10.23723 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18528 -10.18526 -10.16931 Alpha occ. eigenvalues -- -10.16881 -1.10231 -1.00663 -0.83109 -0.76123 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60761 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50014 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37932 -0.36244 -0.35100 -0.34587 Alpha occ. eigenvalues -- -0.32865 -0.32226 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19091 Alpha virt. eigenvalues -- -0.00519 0.01464 0.08099 0.10834 0.11237 Alpha virt. eigenvalues -- 0.11971 0.13048 0.13363 0.14440 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17141 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21184 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31539 0.32652 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47947 0.48359 0.50195 0.52860 Alpha virt. eigenvalues -- 0.53148 0.54531 0.56819 0.57170 0.57442 Alpha virt. eigenvalues -- 0.57985 0.60482 0.61711 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67849 0.68525 0.71908 0.73180 0.73730 Alpha virt. eigenvalues -- 0.75664 0.79309 0.80006 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83237 0.83401 0.84290 0.84680 0.86686 Alpha virt. eigenvalues -- 0.86854 0.87827 0.88317 0.88585 0.90384 Alpha virt. eigenvalues -- 0.93418 0.93754 0.96259 0.97253 1.00721 Alpha virt. eigenvalues -- 1.03544 1.05390 1.10862 1.10929 1.12781 Alpha virt. eigenvalues -- 1.13929 1.17508 1.18895 1.24359 1.26861 Alpha virt. eigenvalues -- 1.29163 1.29977 1.35118 1.35531 1.39206 Alpha virt. eigenvalues -- 1.41894 1.43951 1.46727 1.52495 1.53455 Alpha virt. eigenvalues -- 1.58713 1.61226 1.63182 1.67228 1.69162 Alpha virt. eigenvalues -- 1.69289 1.72601 1.75012 1.82866 1.84218 Alpha virt. eigenvalues -- 1.84840 1.87499 1.87890 1.89303 1.89464 Alpha virt. eigenvalues -- 1.92899 1.92916 1.94407 1.94930 1.96431 Alpha virt. eigenvalues -- 1.97909 2.00677 2.00981 2.04418 2.04461 Alpha virt. eigenvalues -- 2.05554 2.08381 2.10162 2.14053 2.17039 Alpha virt. eigenvalues -- 2.17830 2.24473 2.24964 2.26375 2.27703 Alpha virt. eigenvalues -- 2.29991 2.32021 2.33736 2.36659 2.37550 Alpha virt. eigenvalues -- 2.38347 2.41930 2.42925 2.45241 2.45489 Alpha virt. eigenvalues -- 2.47736 2.48471 2.49923 2.53075 2.54299 Alpha virt. eigenvalues -- 2.55434 2.55599 2.58407 2.59134 2.59524 Alpha virt. eigenvalues -- 2.61310 2.62664 2.65625 2.70683 2.73187 Alpha virt. eigenvalues -- 2.74074 2.74503 2.76874 2.77477 2.77828 Alpha virt. eigenvalues -- 2.78799 2.85034 2.86849 2.89116 2.92684 Alpha virt. eigenvalues -- 2.96298 2.98242 3.05996 3.08743 3.13857 Alpha virt. eigenvalues -- 3.23253 3.24278 3.25494 3.27215 3.28327 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41618 3.46806 Alpha virt. eigenvalues -- 3.54319 3.64618 3.76097 4.06094 4.19342 Alpha virt. eigenvalues -- 4.25304 4.38482 4.40764 4.48633 4.50535 Alpha virt. eigenvalues -- 4.58257 4.69346 4.78009 5.04302 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16866 -19.16864 -10.28695 -10.23783 -10.23723 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00004 -0.00003 -0.00022 0.00033 3 2PX -0.00007 0.00000 0.00004 0.00010 -0.00005 4 2PY 0.00001 0.00000 0.00002 0.00005 0.00003 5 2PZ -0.00002 -0.00001 -0.00004 0.00013 -0.00014 6 3S -0.00079 0.00052 0.00061 0.00019 -0.00044 7 3PX 0.00010 -0.00005 -0.00005 -0.00014 0.00042 8 3PY 0.00026 -0.00016 0.00014 -0.00020 0.00129 9 3PZ 0.00030 -0.00012 -0.00014 -0.00013 -0.00061 10 4XX 0.00008 -0.00001 -0.00003 -0.00016 0.00016 11 4YY 0.00006 0.00000 0.00000 -0.00014 0.00015 12 4ZZ 0.00004 0.00000 0.00001 -0.00017 0.00014 13 4XY -0.00001 0.00001 -0.00002 0.00004 -0.00009 14 4XZ 0.00002 0.00000 -0.00002 0.00004 -0.00002 15 4YZ -0.00001 0.00000 0.00001 -0.00006 0.00001 16 2 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00005 0.00006 -0.00003 -0.00021 -0.00033 18 2PX 0.00002 -0.00007 0.00004 0.00010 0.00005 19 2PY 0.00000 -0.00001 -0.00002 -0.00005 0.00003 20 2PZ 0.00000 -0.00003 -0.00004 0.00013 0.00014 21 3S 0.00070 -0.00063 0.00061 0.00019 0.00044 22 3PX -0.00007 0.00009 -0.00005 -0.00014 -0.00042 23 3PY 0.00021 -0.00021 -0.00014 0.00020 0.00129 24 3PZ -0.00019 0.00026 -0.00014 -0.00013 0.00061 25 4XX -0.00003 0.00008 -0.00003 -0.00016 -0.00016 26 4YY -0.00001 0.00005 0.00000 -0.00014 -0.00015 27 4ZZ -0.00001 0.00004 0.00001 -0.00017 -0.00014 28 4XY -0.00002 0.00000 0.00002 -0.00004 -0.00009 29 4XZ 0.00000 0.00002 -0.00002 0.00004 0.00002 30 4YZ 0.00000 0.00001 -0.00001 0.00006 0.00001 31 3 H 1S -0.00002 0.00003 -0.00004 0.00007 0.00000 32 2S 0.00003 -0.00005 -0.00006 -0.00011 -0.00011 33 3PX 0.00001 -0.00002 0.00000 0.00005 0.00005 34 3PY -0.00001 0.00000 0.00000 0.00002 -0.00003 35 3PZ 0.00000 -0.00001 0.00001 -0.00001 -0.00003 36 4 H 1S 0.00004 -0.00001 -0.00004 0.00007 0.00000 37 2S -0.00005 0.00001 -0.00006 -0.00011 0.00011 38 3PX -0.00002 0.00001 0.00000 0.00005 -0.00005 39 3PY 0.00000 0.00001 0.00000 -0.00002 -0.00003 40 3PZ -0.00001 0.00000 0.00001 -0.00001 0.00003 41 5 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00026 42 2S -0.00014 -0.00001 0.00008 -0.00039 0.00096 43 2PX -0.00004 -0.00002 -0.00004 0.00007 -0.00005 44 2PY 0.00000 0.00001 -0.00003 0.00005 -0.00012 45 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 46 3S 0.00106 -0.00009 -0.00055 0.00139 -0.00430 47 3PX 0.00014 0.00010 0.00021 -0.00081 0.00127 48 3PY -0.00042 0.00006 0.00039 -0.00029 0.00142 49 3PZ -0.00034 -0.00014 -0.00034 -0.00002 -0.00039 50 4XX 0.00003 -0.00001 0.00004 -0.00002 0.00012 51 4YY -0.00001 -0.00002 0.00004 -0.00022 0.00034 52 4ZZ 0.00000 0.00000 0.00002 -0.00011 0.00023 53 4XY -0.00001 0.00000 -0.00002 0.00007 -0.00012 54 4XZ -0.00001 0.00001 0.00002 0.00009 -0.00010 55 4YZ 0.00002 0.00001 0.00001 0.00000 -0.00001 56 6 H 1S 0.00000 0.00000 -0.00001 -0.00005 0.00007 57 2S 0.00007 -0.00001 -0.00013 -0.00008 0.00002 58 3PX -0.00002 -0.00001 -0.00002 0.00006 -0.00011 59 3PY 0.00000 -0.00001 0.00001 -0.00004 0.00004 60 3PZ 0.00002 0.00001 0.00002 0.00000 -0.00001 61 7 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00026 62 2S 0.00002 -0.00014 0.00008 -0.00039 -0.00096 63 2PX -0.00001 -0.00005 -0.00004 0.00007 0.00005 64 2PY -0.00001 -0.00001 0.00003 -0.00005 -0.00012 65 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 66 3S -0.00034 0.00100 -0.00056 0.00138 0.00430 67 3PX 0.00006 0.00016 0.00021 -0.00081 -0.00127 68 3PY -0.00016 0.00039 -0.00040 0.00029 0.00142 69 3PZ -0.00005 -0.00037 -0.00034 -0.00003 0.00039 70 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 71 4YY -0.00002 -0.00001 0.00004 -0.00022 -0.00034 72 4ZZ 0.00000 0.00000 0.00002 -0.00011 -0.00023 73 4XY 0.00000 0.00001 0.00002 -0.00007 -0.00012 74 4XZ 0.00001 -0.00001 0.00002 0.00009 0.00010 75 4YZ -0.00001 -0.00002 -0.00001 0.00000 -0.00001 76 8 H 1S 0.00000 0.00000 -0.00001 -0.00004 -0.00007 77 2S -0.00002 0.00006 -0.00013 -0.00008 -0.00002 78 3PX 0.00000 -0.00002 -0.00002 0.00006 0.00011 79 3PY 0.00001 0.00000 -0.00001 0.00004 0.00004 80 3PZ 0.00001 0.00002 0.00002 0.00000 0.00001 81 9 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00006 82 2S 0.00014 -0.00002 -0.00004 -0.00009 0.00009 83 2PX -0.00001 0.00002 0.00004 0.00011 -0.00014 84 2PY -0.00001 -0.00002 0.00004 0.00003 0.00002 85 2PZ -0.00003 0.00000 0.00001 0.00004 0.00002 86 3S -0.00104 0.00015 -0.00002 0.00024 0.00042 87 3PX 0.00052 -0.00013 -0.00023 -0.00036 0.00048 88 3PY 0.00009 -0.00017 -0.00020 0.00004 -0.00021 89 3PZ -0.00019 -0.00002 0.00006 -0.00031 0.00054 90 4XX 0.00002 -0.00001 -0.00003 -0.00008 0.00009 91 4YY 0.00003 0.00000 -0.00004 -0.00005 0.00005 92 4ZZ 0.00003 0.00000 -0.00003 -0.00002 0.00005 93 4XY 0.00001 0.00001 -0.00001 -0.00005 0.00000 94 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00000 95 4YZ -0.00001 0.00000 -0.00001 0.00001 -0.00005 96 10 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00006 97 2S -0.00005 0.00013 -0.00004 -0.00009 -0.00009 98 2PX 0.00002 -0.00001 0.00004 0.00011 0.00014 99 2PY 0.00002 0.00001 -0.00004 -0.00003 0.00002 100 2PZ 0.00000 -0.00003 0.00001 0.00004 -0.00002 101 3S 0.00040 -0.00098 -0.00002 0.00023 -0.00042 102 3PX -0.00026 0.00047 -0.00023 -0.00035 -0.00049 103 3PY 0.00019 -0.00004 0.00020 -0.00005 -0.00021 104 3PZ 0.00003 -0.00018 0.00006 -0.00031 -0.00054 105 4XX -0.00002 0.00002 -0.00003 -0.00008 -0.00010 106 4YY 0.00000 0.00003 -0.00004 -0.00005 -0.00005 107 4ZZ -0.00001 0.00003 -0.00003 -0.00002 -0.00005 108 4XY -0.00001 -0.00001 0.00001 0.00005 0.00000 109 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00000 110 4YZ 0.00000 0.00001 0.00001 -0.00001 -0.00005 111 11 H 1S 0.00000 0.00001 0.00003 0.00002 -0.00007 112 2S -0.00011 0.00006 0.00013 0.00036 -0.00045 113 3PX 0.00000 0.00000 -0.00001 -0.00005 0.00005 114 3PY 0.00000 0.00000 0.00000 -0.00002 0.00002 115 3PZ 0.00001 0.00000 -0.00002 0.00001 -0.00002 116 12 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00006 117 2S -0.00002 0.00000 0.00008 -0.00039 0.00028 118 3PX -0.00001 0.00001 0.00002 0.00004 -0.00003 119 3PY 0.00000 0.00000 0.00001 0.00001 0.00002 120 3PZ -0.00001 0.00000 0.00001 -0.00002 0.00000 121 13 H 1S 0.00001 0.00001 0.00003 0.00002 0.00007 122 2S 0.00008 -0.00009 0.00013 0.00036 0.00046 123 3PX 0.00000 0.00000 -0.00001 -0.00005 -0.00005 124 3PY 0.00000 0.00000 0.00000 0.00002 0.00002 125 3PZ -0.00001 0.00001 -0.00002 0.00001 0.00002 126 14 H 1S -0.00003 0.00006 -0.00002 -0.00004 -0.00006 127 2S 0.00001 -0.00002 0.00008 -0.00039 -0.00028 128 3PX 0.00001 -0.00001 0.00002 0.00004 0.00003 129 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00002 130 3PZ 0.00000 -0.00001 0.00001 -0.00002 0.00000 131 15 C 1S 0.00001 0.00000 -0.00012 0.70350 -0.70094 132 2S 0.00027 0.00011 -0.00039 0.03466 -0.03553 133 2PX -0.00026 0.00002 -0.00006 -0.00042 0.00030 134 2PY 0.00015 0.00004 0.00014 0.00030 0.00004 135 2PZ 0.00021 0.00001 0.00002 0.00050 -0.00057 136 3S -0.00206 -0.00007 0.00104 -0.00730 0.01919 137 3PX 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18 H 0.001153 -0.000232 -0.000106 0.000012 0.001522 -0.000047 19 O 0.001434 0.002498 -0.000014 0.000500 -0.020548 0.000673 20 O 0.002485 0.001431 0.000501 -0.000014 -0.000025 -0.000014 21 C 0.002101 0.002105 0.000110 0.000110 0.001016 -0.000070 22 H -0.000031 -0.000030 0.000093 0.000092 0.000222 0.000004 23 H 0.000171 0.000172 0.000002 0.000002 -0.000104 0.000000 7 8 9 10 11 12 1 C -0.045040 0.007074 -0.029268 -0.028518 -0.005941 0.003697 2 C 0.559861 -0.037080 -0.028541 -0.029265 0.001863 0.000903 3 H -0.047159 -0.008521 -0.000058 0.005447 -0.000001 0.000016 4 H 0.005747 -0.000153 0.005448 -0.000059 -0.000057 -0.000195 5 C -0.024128 0.000183 0.370110 -0.037176 -0.035062 -0.037341 6 H 0.000183 -0.000004 -0.051650 0.005275 -0.000869 -0.001703 7 C 4.967509 0.372392 -0.037149 0.370052 0.002371 0.001753 8 H 0.372392 0.641150 0.005274 -0.051639 -0.000116 -0.000169 9 C -0.037149 0.005274 4.967733 0.332939 0.378306 0.365168 10 C 0.370052 -0.051639 0.332939 4.967740 -0.035252 -0.029224 11 H 0.002371 -0.000116 0.378306 -0.035252 0.635999 -0.043619 12 H 0.001753 -0.000169 0.365168 -0.029224 -0.043619 0.660630 13 H -0.035085 -0.000857 -0.035259 0.378316 -0.012369 0.004895 14 H -0.037293 -0.001720 -0.029232 0.365200 0.004884 -0.012932 15 C -0.006195 0.001024 -0.016291 -0.008333 0.002052 -0.005779 16 C 0.111994 -0.008900 -0.008328 -0.016326 0.000407 0.000506 17 H 0.001522 -0.000047 -0.002778 0.000208 -0.000262 0.007406 18 H -0.024664 -0.000277 0.000204 -0.002755 0.000013 -0.000490 19 O -0.000029 -0.000014 0.000338 0.000182 -0.000026 0.000147 20 O -0.020571 0.000676 0.000181 0.000341 -0.000001 -0.000005 21 C 0.001017 -0.000071 0.000009 0.000009 0.000000 -0.000011 22 H 0.000223 0.000004 -0.000003 -0.000003 0.000000 -0.000001 23 H -0.000104 0.000000 0.000003 0.000004 0.000000 0.000001 13 14 15 16 17 18 1 C 0.001874 0.000901 -0.014373 -0.027193 -0.000236 0.001153 2 C -0.005968 0.003705 -0.027216 -0.014389 0.001156 -0.000232 3 H -0.000056 -0.000195 0.000268 -0.000075 0.000012 -0.000106 4 H -0.000002 0.000016 -0.000075 0.000268 -0.000106 0.000012 5 C 0.002356 0.001767 0.111976 -0.006200 -0.024667 0.001522 6 H -0.000116 -0.000169 -0.008890 0.001023 -0.000275 -0.000047 7 C -0.035085 -0.037293 -0.006195 0.111994 0.001522 -0.024664 8 H -0.000857 -0.001720 0.001024 -0.008900 -0.000047 -0.000277 9 C -0.035259 -0.029232 -0.016291 -0.008328 -0.002778 0.000204 10 C 0.378316 0.365200 -0.008333 -0.016326 0.000208 -0.002755 11 H -0.012369 0.004884 0.002052 0.000407 -0.000262 0.000013 12 H 0.004895 -0.012932 -0.005779 0.000506 0.007406 -0.000490 13 H 0.635974 -0.043601 0.000406 0.002053 0.000013 -0.000261 14 H -0.043601 0.660520 0.000505 -0.005751 -0.000486 0.007380 15 C 0.000406 0.000505 4.863787 0.509245 0.375799 -0.044823 16 C 0.002053 -0.005751 0.509245 4.863904 -0.044834 0.375796 17 H 0.000013 -0.000486 0.375799 -0.044834 0.596114 -0.000350 18 H -0.000261 0.007380 -0.044823 0.375796 -0.000350 0.596140 19 O -0.000001 -0.000005 0.229511 -0.041712 -0.033535 0.002106 20 O -0.000026 0.000146 -0.041697 0.229497 0.002104 -0.033545 21 C 0.000000 -0.000011 -0.060590 -0.060592 0.005298 0.005299 22 H 0.000000 -0.000001 0.004915 0.004910 -0.000319 -0.000319 23 H 0.000000 0.000001 0.004740 0.004744 0.000716 0.000717 19 20 21 22 23 1 C 0.001434 0.002485 0.002101 -0.000031 0.000171 2 C 0.002498 0.001431 0.002105 -0.000030 0.000172 3 H -0.000014 0.000501 0.000110 0.000093 0.000002 4 H 0.000500 -0.000014 0.000110 0.000092 0.000002 5 C -0.020548 -0.000025 0.001016 0.000222 -0.000104 6 H 0.000673 -0.000014 -0.000070 0.000004 0.000000 7 C -0.000029 -0.020571 0.001017 0.000223 -0.000104 8 H -0.000014 0.000676 -0.000071 0.000004 0.000000 9 C 0.000338 0.000181 0.000009 -0.000003 0.000003 10 C 0.000182 0.000341 0.000009 -0.000003 0.000004 11 H -0.000026 -0.000001 0.000000 0.000000 0.000000 12 H 0.000147 -0.000005 -0.000011 -0.000001 0.000001 13 H -0.000001 -0.000026 0.000000 0.000000 0.000000 14 H -0.000005 0.000146 -0.000011 -0.000001 0.000001 15 C 0.229511 -0.041697 -0.060590 0.004915 0.004740 16 C -0.041712 0.229497 -0.060592 0.004910 0.004744 17 H -0.033535 0.002104 0.005298 -0.000319 0.000716 18 H 0.002106 -0.033545 0.005299 -0.000319 0.000717 19 O 8.217319 -0.045886 0.265483 -0.033616 -0.049985 20 O -0.045886 8.217395 0.265478 -0.033623 -0.049983 21 C 0.265483 0.265478 4.533633 0.379867 0.354459 22 H -0.033616 -0.033623 0.379867 0.635475 -0.069617 23 H -0.049985 -0.049983 0.354459 -0.069617 0.717061 Mulliken charges: 1 1 C -0.055781 2 C -0.055819 3 H 0.079575 4 H 0.079578 5 C -0.117210 6 H 0.081771 7 C -0.117207 8 H 0.081791 9 C -0.187155 10 C -0.187162 11 H 0.107679 12 H 0.086347 13 H 0.107713 14 H 0.086372 15 C 0.130034 16 C 0.129955 17 H 0.117546 18 H 0.117527 19 O -0.494820 20 O -0.494845 21 C 0.305352 22 H 0.111758 23 H 0.087001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023796 2 C 0.023756 5 C -0.035438 7 C -0.035416 9 C 0.006871 10 C 0.006923 15 C 0.247580 16 C 0.247482 19 O -0.494820 20 O -0.494845 21 C 0.504111 Electronic spatial extent (au): = 1484.4604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1343 Y= 0.0004 Z= -1.0819 Tot= 1.0902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4524 YY= -66.3481 ZZ= -62.1795 XY= -0.0003 XZ= -2.8335 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5409 YY= -2.3548 ZZ= 1.8139 XY= -0.0003 XZ= -2.8335 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8689 YYY= 0.0039 ZZZ= -0.9597 XYY= 4.1253 XXY= 0.0014 XXZ= 0.4526 XZZ= -10.9239 YZZ= 0.0006 YYZ= -2.7888 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.7660 YYYY= -453.9252 ZZZZ= -375.3136 XXXY= -0.0018 XXXZ= -18.8717 YYYX= 0.0063 YYYZ= 0.0003 ZZZX= -10.4157 ZZZY= 0.0139 XXYY= -281.2366 XXZZ= -254.8807 YYZZ= -134.6240 XXYZ= -0.0115 YYXZ= -1.2680 ZZXY= -0.0002 N-N= 6.492943954051D+02 E-N=-2.463745441997D+03 KE= 4.958947570306D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168662 29.026283 2 O -19.168643 29.026368 3 O -10.286954 15.888970 4 O -10.237833 15.881347 5 O -10.237229 15.892870 6 O -10.185998 15.882241 7 O -10.185829 15.888501 8 O -10.185282 15.891742 9 O -10.185264 15.886256 10 O -10.169307 15.876966 11 O -10.168814 15.886695 12 O -1.102314 2.293223 13 O -1.006626 2.786100 14 O -0.831092 1.397138 15 O -0.761229 1.736966 16 O -0.736249 1.479447 17 O -0.730189 1.517005 18 O -0.641482 1.873020 19 O -0.607609 1.689363 20 O -0.606648 1.519823 21 O -0.585226 1.409146 22 O -0.528302 1.343698 23 O -0.500143 1.235522 24 O -0.494167 0.986016 25 O -0.470209 1.375192 26 O -0.452821 1.139269 27 O -0.450782 1.552553 28 O -0.439629 1.445002 29 O -0.408828 1.373795 30 O -0.396872 1.221311 31 O -0.388218 1.327411 32 O -0.379318 1.734467 33 O -0.362443 1.609198 34 O -0.351004 2.009818 35 O -0.345869 1.369780 36 O -0.328648 2.072778 37 O -0.322256 1.465860 38 O -0.316968 1.375525 39 O -0.274829 1.485513 40 O -0.196858 1.364891 41 O -0.190914 1.730311 42 V -0.005191 1.487587 43 V 0.014635 1.606568 44 V 0.080986 0.916297 45 V 0.108337 1.696305 46 V 0.112370 1.189502 47 V 0.119706 0.933889 48 V 0.130481 1.026756 49 V 0.133633 1.177166 50 V 0.144395 1.764203 51 V 0.154331 1.482088 52 V 0.169336 1.329559 53 V 0.171409 1.173838 54 V 0.174996 1.492249 55 V 0.179409 1.648862 56 V 0.197287 1.279424 57 V 0.203285 1.209650 58 V 0.211835 2.231747 59 V 0.242206 1.373503 60 V 0.242304 1.414495 61 V 0.247982 1.298505 62 V 0.304658 1.654477 63 V 0.315386 1.455408 64 V 0.326520 1.785665 65 V 0.374436 2.399428 66 V 0.432948 1.965923 67 V 0.468326 1.801551 68 V 0.479466 1.845970 69 V 0.483593 1.697404 70 V 0.501948 1.972706 71 V 0.528599 2.059234 72 V 0.531476 2.119245 73 V 0.545305 2.658139 74 V 0.568195 2.009659 75 V 0.571701 2.110979 76 V 0.574418 1.878185 77 V 0.579854 2.302424 78 V 0.604819 2.032099 79 V 0.617113 1.909338 80 V 0.643114 2.544379 81 V 0.649920 2.596771 82 V 0.678487 2.400292 83 V 0.685252 2.202385 84 V 0.719081 2.403471 85 V 0.731803 2.492634 86 V 0.737302 2.069798 87 V 0.756636 2.594892 88 V 0.793088 2.648097 89 V 0.800059 2.447857 90 V 0.812041 2.574390 91 V 0.825481 2.484847 92 V 0.832369 2.418177 93 V 0.834011 2.608082 94 V 0.842897 2.339211 95 V 0.846800 2.592508 96 V 0.866859 2.402150 97 V 0.868545 2.574700 98 V 0.878267 2.663544 99 V 0.883175 2.364661 100 V 0.885853 2.456307 101 V 0.903843 2.566261 102 V 0.934181 2.494585 103 V 0.937541 2.627590 104 V 0.962590 2.426452 105 V 0.972533 2.798660 106 V 1.007207 2.575580 107 V 1.035440 2.338796 108 V 1.053895 2.686205 109 V 1.108625 2.426973 110 V 1.109292 2.627393 111 V 1.127809 2.503941 112 V 1.139286 2.850028 113 V 1.175084 2.704489 114 V 1.188951 2.358109 115 V 1.243591 2.394431 116 V 1.268613 2.649084 117 V 1.291632 2.452735 118 V 1.299772 2.987530 119 V 1.351181 2.490953 120 V 1.355315 2.457218 121 V 1.392057 2.506906 122 V 1.418937 2.577431 123 V 1.439510 2.598821 124 V 1.467272 2.603704 125 V 1.524954 2.818175 126 V 1.534550 2.746103 127 V 1.587129 2.711109 128 V 1.612258 2.746523 129 V 1.631816 2.760415 130 V 1.672278 2.689918 131 V 1.691619 2.729375 132 V 1.692886 2.836378 133 V 1.726013 3.017619 134 V 1.750123 2.893788 135 V 1.828663 3.038922 136 V 1.842177 3.113504 137 V 1.848402 3.109259 138 V 1.874989 3.088027 139 V 1.878900 3.123887 140 V 1.893034 3.190633 141 V 1.894643 3.092030 142 V 1.928990 3.075180 143 V 1.929165 3.260084 144 V 1.944067 3.357263 145 V 1.949299 3.788365 146 V 1.964314 3.320114 147 V 1.979085 3.228928 148 V 2.006773 3.316020 149 V 2.009810 3.273790 150 V 2.044177 3.266212 151 V 2.044613 3.198050 152 V 2.055537 3.261756 153 V 2.083810 3.244448 154 V 2.101615 3.397185 155 V 2.140533 3.307197 156 V 2.170385 3.341050 157 V 2.178301 3.509401 158 V 2.244729 3.494279 159 V 2.249639 3.395904 160 V 2.263746 3.201376 161 V 2.277028 3.444367 162 V 2.299909 3.590027 163 V 2.320205 3.622380 164 V 2.337356 3.579459 165 V 2.366585 3.509880 166 V 2.375502 3.514746 167 V 2.383469 3.645413 168 V 2.419302 3.546107 169 V 2.429248 3.603417 170 V 2.452409 3.675828 171 V 2.454887 3.503634 172 V 2.477362 3.674496 173 V 2.484713 3.736508 174 V 2.499227 3.522359 175 V 2.530748 3.789613 176 V 2.542986 3.702137 177 V 2.554335 3.743539 178 V 2.555994 3.726695 179 V 2.584074 3.741507 180 V 2.591339 3.878061 181 V 2.595238 3.655212 182 V 2.613104 3.790506 183 V 2.626644 3.924443 184 V 2.656255 3.980129 185 V 2.706831 3.819770 186 V 2.731868 4.061003 187 V 2.740739 3.978407 188 V 2.745034 4.003862 189 V 2.768735 3.982802 190 V 2.774767 3.825476 191 V 2.778284 4.075528 192 V 2.787986 4.224805 193 V 2.850342 4.226533 194 V 2.868485 4.590124 195 V 2.891161 4.105077 196 V 2.926843 4.213243 197 V 2.962977 4.314014 198 V 2.982421 4.343032 199 V 3.059959 4.618710 200 V 3.087429 4.566809 201 V 3.138575 4.927175 202 V 3.232529 4.930063 203 V 3.242782 5.004749 204 V 3.254942 4.780721 205 V 3.272148 5.058977 206 V 3.283271 5.042663 207 V 3.332034 5.049415 208 V 3.357360 5.092849 209 V 3.408567 5.023806 210 V 3.416178 5.059242 211 V 3.468059 5.253476 212 V 3.543192 5.190230 213 V 3.646181 5.823315 214 V 3.760969 5.663649 215 V 4.060943 10.845065 216 V 4.193425 10.096513 217 V 4.253038 10.755075 218 V 4.384818 10.037705 219 V 4.407636 10.112824 220 V 4.486329 10.199565 221 V 4.505350 9.840116 222 V 4.582567 10.331114 223 V 4.693465 10.338319 224 V 4.780093 10.414956 225 V 5.043024 11.564061 Total kinetic energy from orbitals= 4.958947570306D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RB3LYP|6-31G(d,p)|C9H12O2|JD2615|26 -Mar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity gfprint integral=grid=ultrafine pop=full||Title Card Required ||0,1|C,0.8361859649,0.6858778602,1.5297069433|C,0.8474701022,-0.72450 61559,1.5051080168|H,0.4110859702,-1.2822733563,2.3288569547|H,0.39131 9545,1.2075340372,2.3723616401|C,1.1186888217,1.369330531,0.3609379094 |H,0.9716187682,2.4472165649,0.3318350869|C,1.1408282837,-1.3620880036 ,0.3133867044|H,1.0111860326,-2.4405309227,0.246609415|C,2.1040211678, 0.8072935767,-0.6423012206|C,2.1174203677,-0.7495392201,-0.6686226106| H,3.1046747977,1.1723718689,-0.3765662972|H,1.9022122746,1.2156750242, -1.6408001194|H,3.1238745757,-1.1061315578,-0.4134708|H,1.9239315894,- 1.1272928652,-1.6807182422|C,-0.7317952199,0.7006397861,-0.8255089449| C,-0.7200220027,-0.6829924173,-0.8500180633|H,-0.4295401917,1.36903413 02,-1.6194070011|H,-0.4067540812,-1.3174927212,-1.6671299836|O,-1.7783 387415,1.1295100412,-0.0127023683|O,-1.7591600889,-1.1582370884,-0.053 4912196|C,-2.559083581,-0.0261995561,0.2588380958|H,-2.826961253,-0.04 73603359,1.3191427255|H,-3.4677631017,-0.02254722,-0.369474621||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.5083839|RMSD=9.871e-009|RMSF=1.22 8e-005|Dipole=0.0527819,0.0081009,-0.4255846|Quadrupole=0.4013757,-1.7 489601,1.3475843,0.0550499,-2.1057921,-0.0731685|PG=C01 [X(C9H12O2)]|| @ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 1 hours 11 minutes 41.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 26 13:54:05 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8361859649,0.6858778602,1.5297069433 C,0,0.8474701022,-0.7245061559,1.5051080168 H,0,0.4110859702,-1.2822733563,2.3288569547 H,0,0.391319545,1.2075340372,2.3723616401 C,0,1.1186888217,1.369330531,0.3609379094 H,0,0.9716187682,2.4472165649,0.3318350869 C,0,1.1408282837,-1.3620880036,0.3133867044 H,0,1.0111860326,-2.4405309227,0.246609415 C,0,2.1040211678,0.8072935767,-0.6423012206 C,0,2.1174203677,-0.7495392201,-0.6686226106 H,0,3.1046747977,1.1723718689,-0.3765662972 H,0,1.9022122746,1.2156750242,-1.6408001194 H,0,3.1238745757,-1.1061315578,-0.4134708 H,0,1.9239315894,-1.1272928652,-1.6807182422 C,0,-0.7317952199,0.7006397861,-0.8255089449 C,0,-0.7200220027,-0.6829924173,-0.8500180633 H,0,-0.4295401917,1.3690341302,-1.6194070011 H,0,-0.4067540812,-1.3174927212,-1.6671299836 O,0,-1.7783387415,1.1295100412,-0.0127023683 O,0,-1.7591600889,-1.1582370884,-0.0534912196 C,0,-2.559083581,-0.0261995561,0.2588380958 H,0,-2.826961253,-0.0473603359,1.3191427255 H,0,-3.4677631017,-0.02254722,-0.369474621 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4106 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0863 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0863 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.383 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5143 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.2976 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0883 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5144 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.2973 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5571 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0975 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0978 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0975 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3839 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0809 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.3928 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0809 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4209 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4209 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0938 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1048 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.7963 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5345 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1223 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.796 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.5315 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.1263 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 118.9753 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 120.6194 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 97.3565 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 115.9647 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 99.5326 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 94.2396 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 118.9765 calculate D2E/DX2 analytically ! ! A14 A(2,7,10) 120.6027 calculate D2E/DX2 analytically ! ! A15 A(2,7,16) 97.3704 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 115.9686 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 99.5188 calculate D2E/DX2 analytically ! ! A18 A(10,7,16) 94.2669 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 112.8221 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 108.0166 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 110.1807 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.1922 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.992 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 105.3127 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 112.8245 calculate D2E/DX2 analytically ! ! A26 A(7,10,13) 108.0059 calculate D2E/DX2 analytically ! ! A27 A(7,10,14) 110.1873 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 109.1911 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 110.9903 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 105.3171 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 107.054 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 88.5153 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 102.3689 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.0745 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 108.9409 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 116.6367 calculate D2E/DX2 analytically ! ! A37 A(7,16,15) 107.0661 calculate D2E/DX2 analytically ! ! A38 A(7,16,18) 88.5416 calculate D2E/DX2 analytically ! ! A39 A(7,16,20) 102.3477 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 127.0662 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 108.9447 calculate D2E/DX2 analytically ! ! A42 A(18,16,20) 116.6294 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 105.8993 calculate D2E/DX2 analytically ! ! A44 A(16,20,21) 105.8943 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2577 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.6059 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.9117 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.6051 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.9179 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.4833 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0105 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) 165.8534 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -165.8288 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 0.0141 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 171.1876 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -33.4058 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 65.977 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,6) 5.3957 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,9) 160.8024 calculate D2E/DX2 analytically ! ! D10 D(4,1,5,15) -99.8149 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -171.1967 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,10) 33.4264 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,16) -65.9936 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -5.4018 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,10) -160.7788 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,16) 99.8013 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 31.602 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -89.1895 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) 156.2655 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -172.2865 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 66.922 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) -47.6229 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -69.5301 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) 169.6784 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 55.1335 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -57.1082 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 174.3679 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,19) 57.4023 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) -178.2376 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 53.2385 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) -63.7271 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 64.5291 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -63.9948 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) 179.0396 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,9) -31.7244 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,13) 89.0599 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,14) -156.3924 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,9) 172.1932 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,13) -67.0224 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,14) 47.5253 calculate D2E/DX2 analytically ! ! D41 D(16,7,10,9) 69.4376 calculate D2E/DX2 analytically ! ! D42 D(16,7,10,13) -169.7781 calculate D2E/DX2 analytically ! ! D43 D(16,7,10,14) -55.2303 calculate D2E/DX2 analytically ! ! D44 D(2,7,16,15) 57.0524 calculate D2E/DX2 analytically ! ! D45 D(2,7,16,18) -174.4202 calculate D2E/DX2 analytically ! ! D46 D(2,7,16,20) -57.4577 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,15) 178.1834 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,18) -53.2892 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,20) 63.6733 calculate D2E/DX2 analytically ! ! D50 D(10,7,16,15) -64.5755 calculate D2E/DX2 analytically ! ! D51 D(10,7,16,18) 63.9519 calculate D2E/DX2 analytically ! ! D52 D(10,7,16,20) -179.0856 calculate D2E/DX2 analytically ! ! D53 D(5,9,10,7) 0.0795 calculate D2E/DX2 analytically ! ! D54 D(5,9,10,13) -120.0262 calculate D2E/DX2 analytically ! ! D55 D(5,9,10,14) 124.3077 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,7) 120.198 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) 0.0922 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) -115.5738 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,7) -124.1396 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) 115.7546 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) 0.0886 calculate D2E/DX2 analytically ! ! D62 D(5,15,16,7) 0.0337 calculate D2E/DX2 analytically ! ! D63 D(5,15,16,18) -101.4171 calculate D2E/DX2 analytically ! ! D64 D(5,15,16,20) 110.0251 calculate D2E/DX2 analytically ! ! D65 D(17,15,16,7) 101.4431 calculate D2E/DX2 analytically ! ! D66 D(17,15,16,18) -0.0077 calculate D2E/DX2 analytically ! ! D67 D(17,15,16,20) -148.5655 calculate D2E/DX2 analytically ! ! D68 D(19,15,16,7) -109.9746 calculate D2E/DX2 analytically ! ! D69 D(19,15,16,18) 148.5745 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,20) 0.0168 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,21) -123.7484 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -10.6266 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 141.6449 calculate D2E/DX2 analytically ! ! D74 D(7,16,20,21) 123.7269 calculate D2E/DX2 analytically ! ! D75 D(15,16,20,21) 10.6 calculate D2E/DX2 analytically ! ! D76 D(18,16,20,21) -141.6491 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 17.0889 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 136.0118 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -102.3794 calculate D2E/DX2 analytically ! ! D80 D(16,20,21,19) -17.0778 calculate D2E/DX2 analytically ! ! D81 D(16,20,21,22) -136.0012 calculate D2E/DX2 analytically ! ! D82 D(16,20,21,23) 102.3866 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 0.836186 0.685878 1.529707 2 6 0 0.847470 -0.724506 1.505108 3 1 0 0.411086 -1.282273 2.328857 4 1 0 0.391320 1.207534 2.372362 5 6 0 1.118689 1.369331 0.360938 6 1 0 0.971619 2.447217 0.331835 7 6 0 1.140828 -1.362088 0.313387 8 1 0 1.011186 -2.440531 0.246609 9 6 0 2.104021 0.807294 -0.642301 10 6 0 2.117420 -0.749539 -0.668623 11 1 0 3.104675 1.172372 -0.376566 12 1 0 1.902212 1.215675 -1.640800 13 1 0 3.123875 -1.106132 -0.413471 14 1 0 1.923932 -1.127293 -1.680718 15 6 0 -0.731795 0.700640 -0.825509 16 6 0 -0.720022 -0.682992 -0.850018 17 1 0 -0.429540 1.369034 -1.619407 18 1 0 -0.406754 -1.317493 -1.667130 19 8 0 -1.778339 1.129510 -0.012702 20 8 0 -1.759160 -1.158237 -0.053491 21 6 0 -2.559084 -0.026200 0.258838 22 1 0 -2.826961 -0.047360 1.319143 23 1 0 -3.467763 -0.022547 -0.369475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410644 0.000000 3 H 2.166326 1.086323 0.000000 4 H 1.086323 2.166329 2.490266 0.000000 5 C 1.383089 2.401424 3.377042 2.145010 0.000000 6 H 2.134374 3.384052 4.267480 2.457094 1.088262 7 C 2.401334 1.383029 2.144998 3.376995 2.731922 8 H 3.383991 2.134330 2.457119 4.267486 3.813092 9 C 2.517889 2.921763 4.007506 3.490234 1.514349 10 C 2.921410 2.517639 3.490024 4.007137 2.558724 11 H 3.002765 3.497687 4.538724 3.862659 2.127638 12 H 3.386623 3.843634 4.921522 4.288162 2.155104 13 H 3.495820 3.001433 3.861426 4.536603 3.278474 14 H 3.844166 3.386812 4.288288 4.922172 3.324140 15 C 2.829457 3.155455 3.897197 3.427055 2.297628 16 C 3.155738 2.829377 3.426921 3.897807 3.009867 17 H 3.462035 3.971934 4.829583 4.078494 2.513718 18 H 3.972173 3.462341 4.078972 4.830132 3.695816 19 O 3.067829 3.554715 4.011631 3.225219 2.930851 20 O 3.555713 3.067878 3.225048 4.013253 3.852579 21 C 3.694593 3.693972 3.832050 3.833270 3.934964 22 H 3.741741 3.740930 3.609637 3.611282 4.300386 23 H 4.757387 4.756894 4.890130 4.891144 4.848337 6 7 8 9 10 6 H 0.000000 7 C 3.813105 0.000000 8 H 4.888651 1.088258 0.000000 9 C 2.218248 2.558769 3.540172 0.000000 10 C 3.540201 1.514361 2.218300 1.557113 0.000000 11 H 2.583987 3.279667 4.221861 1.097818 2.180301 12 H 2.504793 3.323163 4.209998 1.097498 2.203068 13 H 4.220660 2.127512 2.584527 2.180289 1.097821 14 H 4.211222 2.155188 2.504454 2.203036 1.097485 15 C 2.700295 3.009759 3.748916 2.843729 3.200885 16 C 3.749218 2.297269 2.699743 3.199894 2.844013 17 H 2.633072 3.696049 4.480011 2.772945 3.446644 18 H 4.479822 2.513851 2.633281 3.445139 2.773273 19 O 3.068766 3.851744 4.538048 3.946256 4.374700 20 O 4.539265 2.930203 3.067435 4.374263 3.946302 21 C 4.311493 3.934072 4.309985 4.821961 4.822146 22 H 4.650473 4.299233 4.648545 5.375154 5.375051 23 H 5.128321 4.847658 5.127103 5.639845 5.640238 11 12 13 14 15 11 H 0.000000 12 H 1.745302 0.000000 13 H 2.278883 2.896477 0.000000 14 H 2.895414 2.343409 1.745344 0.000000 15 C 3.891347 2.804988 4.277895 3.335507 0.000000 16 C 4.277247 3.332625 3.891678 2.806770 1.383899 17 H 3.751534 2.336888 4.495273 3.431361 1.080918 18 H 4.493897 3.427675 3.752556 2.338473 2.210619 19 O 4.896739 4.025492 5.402814 4.645669 1.392781 20 O 5.403055 4.643345 4.896563 4.026660 2.259848 21 C 5.823957 5.005401 5.823596 5.007166 2.245682 22 H 6.288679 5.720280 6.287718 5.721573 3.090106 23 H 6.680181 5.655625 6.680253 5.657755 2.866442 16 17 18 19 20 16 C 0.000000 17 H 2.210690 0.000000 18 H 1.080925 2.687047 0.000000 19 O 2.259712 2.111428 3.256716 0.000000 20 O 1.392882 3.256851 2.111444 2.288191 0.000000 21 C 2.245682 3.163769 3.163750 1.420902 1.420893 22 H 3.090061 4.048318 4.048267 2.063600 2.063582 23 H 2.866564 3.567860 3.567992 2.075735 2.075804 21 22 23 21 C 0.000000 22 H 1.093825 0.000000 23 H 1.104757 1.806287 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 0.813518 0.705659 1.466392 2 6 0 0.812912 -0.704985 1.466649 3 1 0 0.371842 -1.244453 2.300033 4 1 0 0.373066 1.245812 2.299659 5 6 0 1.101770 1.366006 0.285804 6 1 0 0.963792 2.444413 0.237692 7 6 0 1.100883 -1.365916 0.286389 8 1 0 0.962155 -2.444237 0.238605 9 6 0 2.082329 0.778094 -0.707232 10 6 0 2.082603 -0.779018 -0.706117 11 1 0 3.086025 1.139351 -0.447823 12 1 0 1.883968 1.170506 -1.712801 13 1 0 3.086016 -1.139530 -0.444573 14 1 0 1.885936 -1.172902 -1.711428 15 6 0 -0.754286 0.692135 -0.888949 16 6 0 -0.754177 -0.691764 -0.889074 17 1 0 -0.446409 1.343866 -1.694456 18 1 0 -0.446271 -1.343181 -1.694834 19 8 0 -1.797176 1.144066 -0.083979 20 8 0 -1.797284 -1.144125 -0.084451 21 6 0 -2.587636 -0.000058 0.207767 22 1 0 -2.855681 -0.000274 1.268240 23 1 0 -3.496253 0.000182 -0.420647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546787 0.9995902 0.9278416 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537325572775 1.333501581812 2.771079245029 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 1.537325572775 1.333501581812 2.771079245029 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 1.537325572775 1.333501581812 2.771079245029 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537325572775 1.333501581812 2.771079245029 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.536180928178 -1.332228301023 2.771564013596 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 1.536180928178 -1.332228301023 2.771564013596 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 1.536180928178 -1.332228301023 2.771564013596 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.536180928178 -1.332228301023 2.771564013596 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.702680331886 -2.351675625095 4.346432020153 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 0.702680331886 -2.351675625095 4.346432020153 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 33 - 35 0.702680331886 -2.351675625095 4.346432020153 0.1100000000D+01 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 0.704991864652 2.354244293224 4.345725953418 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 0.704991864652 2.354244293224 4.345725953418 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 0.704991864652 2.354244293224 4.345725953418 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 2.082044410916 2.581377637623 0.540091359397 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 16 SP 3 bf 42 - 45 2.082044410916 2.581377637623 0.540091359397 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 17 SP 1 bf 46 - 49 2.082044410916 2.581377637623 0.540091359397 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 2.082044410916 2.581377637623 0.540091359397 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 1.821303077638 4.619271936262 0.449173691924 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 1.821303077638 4.619271936262 0.449173691924 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 1.821303077638 4.619271936262 0.449173691924 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 22 S 6 bf 61 - 61 2.080368174950 -2.581206599971 0.541197058659 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 C7 Shell 23 SP 3 bf 62 - 65 2.080368174950 -2.581206599971 0.541197058659 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 C7 Shell 24 SP 1 bf 66 - 69 2.080368174950 -2.581206599971 0.541197058659 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 25 D 1 bf 70 - 75 2.080368174950 -2.581206599971 0.541197058659 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 1.818208515081 -4.618938139003 0.450897233007 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 1.818208515081 -4.618938139003 0.450897233007 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 1.818208515081 -4.618938139003 0.450897233007 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 3.935030754341 1.470385485827 -1.336473921773 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 C9 Shell 30 SP 3 bf 82 - 85 3.935030754341 1.470385485827 -1.336473921773 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 C9 Shell 31 SP 1 bf 86 - 89 3.935030754341 1.470385485827 -1.336473921773 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 3.935030754341 1.470385485827 -1.336473921773 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 96 - 96 3.935549888309 -1.472130730723 -1.334366936855 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 C10 Shell 34 SP 3 bf 97 - 100 3.935549888309 -1.472130730723 -1.334366936855 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 C10 Shell 35 SP 1 bf 101 - 104 3.935549888309 -1.472130730723 -1.334366936855 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 105 - 110 3.935549888309 -1.472130730723 -1.334366936855 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 5.831741297786 2.153061767179 -0.846262682666 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 5.831741297786 2.153061767179 -0.846262682666 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 5.831741297786 2.153061767179 -0.846262682666 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 3.560183997407 2.211934904040 -3.236723946449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 3.560183997407 2.211934904040 -3.236723946449 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 3.560183997407 2.211934904040 -3.236723946449 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 5.831725133919 -2.153398908180 -0.840121674166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 5.831725133919 -2.153398908180 -0.840121674166 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 5.831725133919 -2.153398908180 -0.840121674166 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 3.563901957204 -2.216463186150 -3.234129883304 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 3.563901957204 -2.216463186150 -3.234129883304 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 3.563901957204 -2.216463186150 -3.234129883304 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -1.425394624146 1.307945591814 -1.679870708428 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 C15 Shell 50 SP 3 bf 132 - 135 -1.425394624146 1.307945591814 -1.679870708428 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 C15 Shell 51 SP 1 bf 136 - 139 -1.425394624146 1.307945591814 -1.679870708428 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -1.425394624146 1.307945591814 -1.679870708428 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 -1.425188911554 -1.307245135146 -1.680106836244 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 C16 Shell 54 SP 3 bf 147 - 150 -1.425188911554 -1.307245135146 -1.680106836244 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 C16 Shell 55 SP 1 bf 151 - 154 -1.425188911554 -1.307245135146 -1.680106836244 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 -1.425188911554 -1.307245135146 -1.680106836244 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 161 - 161 -0.843589905910 2.539538360947 -3.202058211821 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 162 - 162 -0.843589905910 2.539538360947 -3.202058211821 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 59 P 1 bf 163 - 165 -0.843589905910 2.539538360947 -3.202058211821 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 -0.843329061715 -2.538245092664 -3.202771592147 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 -0.843329061715 -2.538245092664 -3.202771592147 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 -0.843329061715 -2.538245092664 -3.202771592147 0.1100000000D+01 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 -3.396171047818 2.161971322960 -0.158698097686 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 O19 Shell 64 SP 3 bf 172 - 175 -3.396171047818 2.161971322960 -0.158698097686 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 O19 Shell 65 SP 1 bf 176 - 179 -3.396171047818 2.161971322960 -0.158698097686 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 -3.396171047818 2.161971322960 -0.158698097686 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 67 S 6 bf 186 - 186 -3.396374395109 -2.162083086995 -0.159588535455 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 O20 Shell 68 SP 3 bf 187 - 190 -3.396374395109 -2.162083086995 -0.159588535455 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 O20 Shell 69 SP 1 bf 191 - 194 -3.396374395109 -2.162083086995 -0.159588535455 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 70 D 1 bf 195 - 200 -3.396374395109 -2.162083086995 -0.159588535455 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 71 S 6 bf 201 - 201 -4.889922634043 -0.000109682411 0.392622165754 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 C21 Shell 72 SP 3 bf 202 - 205 -4.889922634043 -0.000109682411 0.392622165754 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 C21 Shell 73 SP 1 bf 206 - 209 -4.889922634043 -0.000109682411 0.392622165754 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 74 D 1 bf 210 - 215 -4.889922634043 -0.000109682411 0.392622165754 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 -5.396454649730 -0.000518667765 2.396626486558 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 -5.396454649730 -0.000518667765 2.396626486558 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 -5.396454649730 -0.000518667765 2.396626486558 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 -6.606960373163 0.000343382677 -0.794906964189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 -6.606960373163 0.000343382677 -0.794906964189 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 -6.606960373163 0.000343382677 -0.794906964189 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2943954051 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4_TS_b3lyp.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=329173426. 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) = -500.508383877 A.U. after 1 cycles NFock= 1 Conv=0.76D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.23D-10 3.49D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.79D-13 1.06D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16866 -19.16864 -10.28695 -10.23783 -10.23723 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18528 -10.18526 -10.16931 Alpha occ. eigenvalues -- -10.16881 -1.10231 -1.00663 -0.83109 -0.76123 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60761 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50014 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37932 -0.36244 -0.35100 -0.34587 Alpha occ. eigenvalues -- -0.32865 -0.32226 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19091 Alpha virt. eigenvalues -- -0.00519 0.01464 0.08099 0.10834 0.11237 Alpha virt. eigenvalues -- 0.11971 0.13048 0.13363 0.14440 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17141 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20329 0.21184 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31539 0.32652 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47947 0.48359 0.50195 0.52860 Alpha virt. eigenvalues -- 0.53148 0.54531 0.56819 0.57170 0.57442 Alpha virt. eigenvalues -- 0.57985 0.60482 0.61711 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67849 0.68525 0.71908 0.73180 0.73730 Alpha virt. eigenvalues -- 0.75664 0.79309 0.80006 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83237 0.83401 0.84290 0.84680 0.86686 Alpha virt. eigenvalues -- 0.86854 0.87827 0.88317 0.88585 0.90384 Alpha virt. eigenvalues -- 0.93418 0.93754 0.96259 0.97253 1.00721 Alpha virt. eigenvalues -- 1.03544 1.05390 1.10863 1.10929 1.12781 Alpha virt. eigenvalues -- 1.13929 1.17508 1.18895 1.24359 1.26861 Alpha virt. eigenvalues -- 1.29163 1.29977 1.35118 1.35531 1.39206 Alpha virt. eigenvalues -- 1.41894 1.43951 1.46727 1.52495 1.53455 Alpha virt. eigenvalues -- 1.58713 1.61226 1.63182 1.67228 1.69162 Alpha virt. eigenvalues -- 1.69289 1.72601 1.75012 1.82866 1.84218 Alpha virt. eigenvalues -- 1.84840 1.87499 1.87890 1.89303 1.89464 Alpha virt. eigenvalues -- 1.92899 1.92916 1.94407 1.94930 1.96431 Alpha virt. eigenvalues -- 1.97909 2.00677 2.00981 2.04418 2.04461 Alpha virt. eigenvalues -- 2.05554 2.08381 2.10162 2.14053 2.17039 Alpha virt. eigenvalues -- 2.17830 2.24473 2.24964 2.26375 2.27703 Alpha virt. eigenvalues -- 2.29991 2.32021 2.33736 2.36659 2.37550 Alpha virt. eigenvalues -- 2.38347 2.41930 2.42925 2.45241 2.45489 Alpha virt. eigenvalues -- 2.47736 2.48471 2.49923 2.53075 2.54299 Alpha virt. eigenvalues -- 2.55434 2.55599 2.58407 2.59134 2.59524 Alpha virt. eigenvalues -- 2.61310 2.62664 2.65625 2.70683 2.73187 Alpha virt. eigenvalues -- 2.74074 2.74503 2.76874 2.77477 2.77828 Alpha virt. eigenvalues -- 2.78799 2.85034 2.86849 2.89116 2.92684 Alpha virt. eigenvalues -- 2.96298 2.98242 3.05996 3.08743 3.13857 Alpha virt. eigenvalues -- 3.23253 3.24278 3.25494 3.27215 3.28327 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41618 3.46806 Alpha virt. eigenvalues -- 3.54319 3.64618 3.76097 4.06094 4.19342 Alpha virt. eigenvalues -- 4.25304 4.38482 4.40764 4.48633 4.50535 Alpha virt. eigenvalues -- 4.58257 4.69346 4.78009 5.04302 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16866 -19.16864 -10.28695 -10.23783 -10.23723 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00004 -0.00003 -0.00022 0.00033 3 2PX -0.00007 0.00000 0.00004 0.00010 -0.00005 4 2PY 0.00001 0.00000 0.00002 0.00005 0.00003 5 2PZ -0.00002 -0.00001 -0.00004 0.00013 -0.00014 6 3S -0.00078 0.00053 0.00061 0.00019 -0.00044 7 3PX 0.00010 -0.00005 -0.00005 -0.00014 0.00042 8 3PY 0.00026 -0.00016 0.00014 -0.00021 0.00129 9 3PZ 0.00030 -0.00012 -0.00014 -0.00013 -0.00061 10 4XX 0.00008 -0.00001 -0.00003 -0.00016 0.00016 11 4YY 0.00006 0.00000 0.00000 -0.00014 0.00015 12 4ZZ 0.00004 0.00000 0.00001 -0.00017 0.00014 13 4XY -0.00001 0.00001 -0.00002 0.00004 -0.00009 14 4XZ 0.00002 0.00000 -0.00002 0.00004 -0.00002 15 4YZ -0.00001 0.00000 0.00001 -0.00006 0.00001 16 2 C 1S -0.00001 0.00002 -0.00001 -0.00016 -0.00014 17 2S -0.00005 0.00006 -0.00003 -0.00021 -0.00033 18 2PX 0.00002 -0.00007 0.00004 0.00010 0.00005 19 2PY 0.00000 -0.00001 -0.00002 -0.00005 0.00003 20 2PZ 0.00000 -0.00003 -0.00004 0.00013 0.00014 21 3S 0.00069 -0.00064 0.00061 0.00019 0.00044 22 3PX -0.00007 0.00009 -0.00005 -0.00014 -0.00042 23 3PY 0.00021 -0.00022 -0.00014 0.00020 0.00129 24 3PZ -0.00019 0.00026 -0.00014 -0.00013 0.00061 25 4XX -0.00003 0.00008 -0.00003 -0.00016 -0.00016 26 4YY -0.00001 0.00005 0.00000 -0.00014 -0.00015 27 4ZZ -0.00001 0.00004 0.00001 -0.00017 -0.00014 28 4XY -0.00002 0.00000 0.00002 -0.00004 -0.00009 29 4XZ 0.00000 0.00002 -0.00002 0.00004 0.00002 30 4YZ 0.00000 0.00001 -0.00001 0.00006 0.00001 31 3 H 1S -0.00002 0.00003 -0.00004 0.00007 0.00000 32 2S 0.00003 -0.00005 -0.00006 -0.00011 -0.00011 33 3PX 0.00001 -0.00002 0.00000 0.00005 0.00005 34 3PY -0.00001 0.00000 0.00000 0.00002 -0.00003 35 3PZ 0.00000 -0.00001 0.00001 -0.00001 -0.00003 36 4 H 1S 0.00004 -0.00001 -0.00004 0.00007 0.00000 37 2S -0.00005 0.00001 -0.00006 -0.00011 0.00011 38 3PX -0.00002 0.00001 0.00000 0.00005 -0.00005 39 3PY 0.00000 0.00001 0.00000 -0.00002 -0.00003 40 3PZ -0.00001 0.00000 0.00001 -0.00001 0.00003 41 5 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00026 42 2S -0.00014 -0.00001 0.00008 -0.00039 0.00096 43 2PX -0.00004 -0.00002 -0.00004 0.00007 -0.00005 44 2PY 0.00000 0.00001 -0.00003 0.00005 -0.00012 45 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 46 3S 0.00106 -0.00010 -0.00055 0.00140 -0.00430 47 3PX 0.00014 0.00010 0.00021 -0.00081 0.00127 48 3PY -0.00042 0.00006 0.00039 -0.00029 0.00142 49 3PZ -0.00034 -0.00014 -0.00034 -0.00002 -0.00039 50 4XX 0.00003 -0.00001 0.00004 -0.00002 0.00012 51 4YY -0.00001 -0.00002 0.00004 -0.00022 0.00034 52 4ZZ 0.00000 0.00000 0.00002 -0.00011 0.00023 53 4XY -0.00001 0.00000 -0.00002 0.00007 -0.00012 54 4XZ -0.00001 0.00001 0.00002 0.00009 -0.00010 55 4YZ 0.00002 0.00001 0.00001 0.00000 -0.00001 56 6 H 1S 0.00000 0.00000 -0.00001 -0.00005 0.00007 57 2S 0.00007 -0.00001 -0.00013 -0.00008 0.00002 58 3PX -0.00002 -0.00001 -0.00002 0.00006 -0.00011 59 3PY 0.00000 -0.00001 0.00001 -0.00004 0.00004 60 3PZ 0.00002 0.00001 0.00002 0.00000 -0.00001 61 7 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00026 62 2S 0.00002 -0.00014 0.00008 -0.00039 -0.00096 63 2PX -0.00001 -0.00005 -0.00004 0.00007 0.00005 64 2PY -0.00001 -0.00001 0.00003 -0.00005 -0.00012 65 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 66 3S -0.00034 0.00101 -0.00056 0.00138 0.00431 67 3PX 0.00006 0.00016 0.00021 -0.00081 -0.00127 68 3PY -0.00016 0.00039 -0.00040 0.00029 0.00142 69 3PZ -0.00005 -0.00037 -0.00034 -0.00003 0.00039 70 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 71 4YY -0.00002 -0.00001 0.00004 -0.00022 -0.00034 72 4ZZ 0.00000 0.00000 0.00002 -0.00011 -0.00023 73 4XY 0.00000 0.00001 0.00002 -0.00007 -0.00012 74 4XZ 0.00001 -0.00001 0.00002 0.00009 0.00010 75 4YZ -0.00001 -0.00002 -0.00001 0.00000 -0.00001 76 8 H 1S 0.00000 0.00000 -0.00001 -0.00004 -0.00007 77 2S -0.00002 0.00006 -0.00013 -0.00008 -0.00002 78 3PX 0.00000 -0.00002 -0.00002 0.00006 0.00011 79 3PY 0.00001 0.00000 -0.00001 0.00004 0.00004 80 3PZ 0.00001 0.00002 0.00002 0.00000 0.00001 81 9 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00006 82 2S 0.00014 -0.00002 -0.00004 -0.00009 0.00009 83 2PX -0.00001 0.00002 0.00004 0.00011 -0.00014 84 2PY -0.00001 -0.00002 0.00004 0.00003 0.00002 85 2PZ -0.00003 0.00000 0.00001 0.00004 0.00002 86 3S -0.00104 0.00016 -0.00002 0.00024 0.00042 87 3PX 0.00052 -0.00014 -0.00023 -0.00036 0.00048 88 3PY 0.00009 -0.00017 -0.00020 0.00004 -0.00021 89 3PZ -0.00019 -0.00001 0.00006 -0.00031 0.00054 90 4XX 0.00002 -0.00001 -0.00003 -0.00008 0.00009 91 4YY 0.00003 0.00000 -0.00004 -0.00005 0.00005 92 4ZZ 0.00003 0.00000 -0.00003 -0.00002 0.00005 93 4XY 0.00001 0.00001 -0.00001 -0.00005 0.00000 94 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00000 95 4YZ -0.00001 0.00000 -0.00001 0.00001 -0.00005 96 10 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00006 97 2S -0.00005 0.00013 -0.00004 -0.00009 -0.00009 98 2PX 0.00002 -0.00001 0.00004 0.00011 0.00014 99 2PY 0.00002 0.00001 -0.00004 -0.00003 0.00002 100 2PZ 0.00000 -0.00003 0.00001 0.00004 -0.00002 101 3S 0.00039 -0.00098 -0.00002 0.00023 -0.00042 102 3PX -0.00025 0.00047 -0.00023 -0.00035 -0.00049 103 3PY 0.00019 -0.00004 0.00020 -0.00005 -0.00021 104 3PZ 0.00003 -0.00018 0.00006 -0.00031 -0.00054 105 4XX -0.00002 0.00002 -0.00003 -0.00008 -0.00010 106 4YY 0.00000 0.00003 -0.00004 -0.00005 -0.00005 107 4ZZ -0.00001 0.00003 -0.00003 -0.00002 -0.00005 108 4XY -0.00001 -0.00001 0.00001 0.00005 0.00000 109 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00000 110 4YZ 0.00000 0.00001 0.00001 -0.00001 -0.00005 111 11 H 1S 0.00000 0.00001 0.00003 0.00002 -0.00007 112 2S -0.00011 0.00006 0.00013 0.00036 -0.00045 113 3PX 0.00000 0.00000 -0.00001 -0.00005 0.00005 114 3PY 0.00000 0.00000 0.00000 -0.00002 0.00002 115 3PZ 0.00001 0.00000 -0.00002 0.00001 -0.00002 116 12 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00006 117 2S -0.00002 0.00000 0.00008 -0.00039 0.00027 118 3PX -0.00001 0.00001 0.00002 0.00004 -0.00003 119 3PY 0.00000 0.00000 0.00001 0.00001 0.00002 120 3PZ -0.00001 0.00000 0.00001 -0.00002 0.00000 121 13 H 1S 0.00001 0.00001 0.00003 0.00002 0.00007 122 2S 0.00008 -0.00009 0.00013 0.00036 0.00046 123 3PX 0.00000 0.00000 -0.00001 -0.00005 -0.00005 124 3PY 0.00000 0.00000 0.00000 0.00002 0.00002 125 3PZ -0.00001 0.00001 -0.00002 0.00001 0.00002 126 14 H 1S -0.00003 0.00006 -0.00002 -0.00004 -0.00006 127 2S 0.00001 -0.00002 0.00008 -0.00039 -0.00028 128 3PX 0.00001 -0.00001 0.00002 0.00004 0.00003 129 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00002 130 3PZ 0.00000 -0.00001 0.00001 -0.00002 0.00000 131 15 C 1S 0.00001 0.00000 -0.00012 0.70392 -0.70051 132 2S 0.00027 0.00011 -0.00039 0.03468 -0.03551 133 2PX -0.00026 0.00002 -0.00006 -0.00042 0.00030 134 2PY 0.00015 0.00004 0.00014 0.00030 0.00004 135 2PZ 0.00021 0.00001 0.00002 0.00051 -0.00057 136 3S -0.00206 -0.00006 0.00104 -0.00732 0.01919 137 3PX 0.00112 -0.00042 -0.00088 -0.00005 0.00020 138 3PY -0.00072 -0.00007 -0.00051 -0.00048 -0.00479 139 3PZ -0.00103 0.00035 0.00072 -0.00064 0.00250 140 4XX 0.00010 -0.00001 0.00012 -0.00637 0.00605 141 4YY 0.00011 -0.00010 -0.00003 -0.00640 0.00575 142 4ZZ 0.00007 -0.00004 -0.00005 -0.00630 0.00596 143 4XY -0.00006 -0.00004 0.00004 -0.00009 -0.00007 144 4XZ -0.00008 0.00001 -0.00017 -0.00021 0.00023 145 4YZ 0.00005 0.00004 0.00001 -0.00011 0.00009 146 16 C 1S -0.00001 0.00000 -0.00012 0.70016 0.70427 147 2S 0.00004 0.00028 -0.00039 0.03449 0.03569 148 2PX 0.00008 -0.00024 -0.00006 -0.00041 -0.00031 149 2PY 0.00000 -0.00016 -0.00014 -0.00030 0.00003 150 2PZ -0.00004 0.00021 0.00002 0.00050 0.00058 151 3S 0.00041 -0.00201 0.00104 -0.00722 -0.01923 152 3PX -0.00066 0.00100 -0.00088 -0.00004 -0.00020 153 3PY -0.00009 0.00072 0.00051 0.00051 -0.00478 154 3PZ 0.00057 -0.00093 0.00072 -0.00064 -0.00251 155 4XX -0.00003 0.00010 0.00012 -0.00634 -0.00608 156 4YY -0.00012 0.00008 -0.00003 -0.00637 -0.00579 157 4ZZ -0.00006 0.00006 -0.00005 -0.00627 -0.00599 158 4XY 0.00002 0.00007 -0.00004 0.00009 -0.00007 159 4XZ 0.00003 -0.00008 -0.00017 -0.00021 -0.00023 160 4YZ -0.00003 -0.00006 -0.00001 0.00011 0.00009 161 17 H 1S 0.00006 0.00009 0.00006 -0.00031 0.00014 162 2S -0.00003 0.00012 0.00031 0.00157 -0.00076 163 3PX -0.00001 0.00002 0.00004 0.00005 -0.00013 164 3PY 0.00005 -0.00001 0.00000 0.00005 -0.00002 165 3PZ -0.00001 0.00002 0.00000 -0.00007 0.00018 166 18 H 1S 0.00008 0.00008 0.00006 -0.00031 -0.00014 167 2S 0.00012 0.00000 0.00031 0.00156 0.00077 168 3PX 0.00002 0.00000 0.00004 0.00005 0.00013 169 3PY 0.00002 -0.00005 0.00000 -0.00005 -0.00002 170 3PZ 0.00002 0.00000 0.00000 -0.00007 -0.00018 171 19 O 1S 0.98605 0.11480 -0.00006 -0.00002 0.00012 172 2S 0.02557 0.00307 0.00005 0.00014 0.00026 173 2PX 0.00012 0.00000 0.00010 -0.00010 0.00006 174 2PY -0.00088 -0.00008 0.00000 -0.00004 -0.00003 175 2PZ -0.00031 -0.00004 -0.00005 0.00002 -0.00002 176 3S 0.01311 0.00120 0.00092 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0.38571 204 2PY 0.00000 0.00000 0.00000 0.29403 205 2PZ 0.00000 0.00000 0.00000 0.00000 0.45344 206 3S -0.02634 0.20228 0.00000 0.00000 0.00000 207 3PX 0.00000 0.00000 0.06867 0.00000 0.00000 208 3PY 0.00000 0.00000 0.00000 0.03763 0.00000 209 3PZ 0.00000 0.00000 0.00000 0.00000 0.08462 210 4XX -0.00113 -0.00498 0.00000 0.00000 0.00000 211 4YY -0.00104 -0.00717 0.00000 0.00000 0.00000 212 4ZZ -0.00110 -0.00561 0.00000 0.00000 0.00000 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00200 0.03568 0.00438 0.00000 0.09777 217 2S -0.00160 0.02251 0.00144 0.00000 0.06096 218 3PX -0.00001 0.00014 0.00066 0.00000 0.00050 219 3PY 0.00000 0.00000 0.00000 0.00055 0.00000 220 3PZ -0.00024 0.00308 0.00042 0.00000 0.00244 221 23 H 1S -0.00185 0.03257 0.06321 0.00000 0.03547 222 2S -0.00111 0.01505 0.04015 0.00000 0.02572 223 3PX -0.00014 0.00199 0.00074 0.00000 0.00164 224 3PY 0.00000 0.00000 0.00000 0.00055 0.00000 225 3PZ -0.00008 0.00112 0.00149 0.00000 -0.00003 206 207 208 209 210 206 3S 0.21204 207 3PX 0.00000 0.04957 208 3PY 0.00000 0.00000 0.02491 209 3PZ 0.00000 0.00000 0.00000 0.05792 210 4XX -0.00240 0.00000 0.00000 0.00000 0.00240 211 4YY -0.00768 0.00000 0.00000 0.00000 -0.00030 212 4ZZ -0.00096 0.00000 0.00000 0.00000 -0.00014 213 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 214 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.03850 0.00436 0.00000 0.04090 -0.00158 217 2S 0.02551 0.00357 0.00000 0.03455 -0.00419 218 3PX 0.00002 0.00028 0.00000 0.00008 0.00001 219 3PY 0.00000 0.00000 0.00016 0.00000 0.00000 220 3PZ 0.00132 0.00012 0.00000 0.00009 -0.00007 221 23 H 1S 0.04103 0.02590 0.00000 0.01268 0.00265 222 2S 0.02516 0.01697 0.00000 0.00934 0.00542 223 3PX 0.00086 -0.00004 0.00000 0.00027 0.00001 224 3PY 0.00000 0.00000 0.00020 0.00000 0.00000 225 3PZ 0.00053 0.00028 0.00000 0.00009 -0.00003 211 212 213 214 215 211 4YY 0.00349 212 4ZZ -0.00043 0.00237 213 4XY 0.00000 0.00000 0.00355 214 4XZ 0.00000 0.00000 0.00000 0.00205 215 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 216 22 H 1S -0.00136 0.00563 0.00000 0.00121 0.00000 217 2S -0.00233 0.00611 0.00000 0.00038 0.00000 218 3PX 0.00001 -0.00002 0.00000 -0.00007 0.00000 219 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 220 3PZ -0.00006 0.00006 0.00000 0.00002 0.00000 221 23 H 1S -0.00148 -0.00101 0.00000 0.00403 0.00000 222 2S -0.00364 -0.00238 0.00000 0.00122 0.00000 223 3PX -0.00002 -0.00011 0.00000 0.00007 0.00000 224 3PY 0.00000 0.00000 -0.00006 0.00000 0.00005 225 3PZ -0.00003 0.00000 0.00000 0.00001 0.00000 216 217 218 219 220 216 22 H 1S 0.22788 217 2S 0.11902 0.16888 218 3PX 0.00000 0.00000 0.00013 219 3PY 0.00000 0.00000 0.00000 0.00006 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 221 23 H 1S -0.00069 -0.01140 0.00002 0.00000 0.00004 222 2S -0.01267 -0.04518 0.00013 0.00000 -0.00003 223 3PX -0.00001 -0.00009 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00007 0.00018 0.00000 0.00000 0.00000 221 222 223 224 225 221 23 H 1S 0.22765 222 2S 0.13195 0.22486 223 3PX 0.00000 0.00000 0.00035 224 3PY 0.00000 0.00000 0.00000 0.00007 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00024 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.70958 3 2PX 0.60570 4 2PY 0.74791 5 2PZ 0.71900 6 3S 0.49298 7 3PX 0.40006 8 3PY 0.19155 9 3PZ 0.20154 10 4XX -0.02170 11 4YY -0.00111 12 4ZZ -0.00426 13 4XY 0.00628 14 4XZ 0.00476 15 4YZ 0.01149 16 2 C 1S 1.99202 17 2S 0.70957 18 2PX 0.60577 19 2PY 0.74791 20 2PZ 0.71898 21 3S 0.49298 22 3PX 0.40003 23 3PY 0.19156 24 3PZ 0.20155 25 4XX -0.02170 26 4YY -0.00111 27 4ZZ -0.00426 28 4XY 0.00628 29 4XZ 0.00476 30 4YZ 0.01148 31 3 H 1S 0.53809 32 2S 0.36934 33 3PX 0.00385 34 3PY 0.00353 35 3PZ 0.00561 36 4 H 1S 0.53810 37 2S 0.36934 38 3PX 0.00385 39 3PY 0.00353 40 3PZ 0.00561 41 5 C 1S 1.99271 42 2S 0.70431 43 2PX 0.60209 44 2PY 0.72175 45 2PZ 0.69719 46 3S 0.59358 47 3PX 0.33593 48 3PY 0.23412 49 3PZ 0.24060 50 4XX -0.01625 51 4YY -0.00176 52 4ZZ -0.00556 53 4XY 0.00353 54 4XZ 0.00787 55 4YZ 0.00711 56 6 H 1S 0.53782 57 2S 0.36762 58 3PX 0.00279 59 3PY 0.00785 60 3PZ 0.00214 61 7 C 1S 1.99271 62 2S 0.70430 63 2PX 0.60220 64 2PY 0.72174 65 2PZ 0.69711 66 3S 0.59361 67 3PX 0.33567 68 3PY 0.23419 69 3PZ 0.24073 70 4XX -0.01624 71 4YY -0.00177 72 4ZZ -0.00557 73 4XY 0.00353 74 4XZ 0.00787 75 4YZ 0.00711 76 8 H 1S 0.53782 77 2S 0.36760 78 3PX 0.00279 79 3PY 0.00785 80 3PZ 0.00214 81 9 C 1S 1.99227 82 2S 0.68618 83 2PX 0.70623 84 2PY 0.68369 85 2PZ 0.70750 86 3S 0.57359 87 3PX 0.29142 88 3PY 0.25753 89 3PZ 0.28567 90 4XX -0.00591 91 4YY -0.00427 92 4ZZ -0.00580 93 4XY 0.00672 94 4XZ 0.00532 95 4YZ 0.00701 96 10 C 1S 1.99227 97 2S 0.68618 98 2PX 0.70620 99 2PY 0.68370 100 2PZ 0.70754 101 3S 0.57360 102 3PX 0.29140 103 3PY 0.25754 104 3PZ 0.28568 105 4XX -0.00591 106 4YY -0.00427 107 4ZZ -0.00582 108 4XY 0.00671 109 4XZ 0.00533 110 4YZ 0.00703 111 11 H 1S 0.53340 112 2S 0.34686 113 3PX 0.00652 114 3PY 0.00279 115 3PZ 0.00274 116 12 H 1S 0.53739 117 2S 0.36441 118 3PX 0.00258 119 3PY 0.00281 120 3PZ 0.00646 121 13 H 1S 0.53340 122 2S 0.34683 123 3PX 0.00652 124 3PY 0.00279 125 3PZ 0.00275 126 14 H 1S 0.53739 127 2S 0.36439 128 3PX 0.00258 129 3PY 0.00281 130 3PZ 0.00646 131 15 C 1S 1.99226 132 2S 0.70640 133 2PX 0.60574 134 2PY 0.75266 135 2PZ 0.64092 136 3S 0.47660 137 3PX 0.26583 138 3PY 0.16789 139 3PZ 0.24143 140 4XX -0.00765 141 4YY 0.00028 142 4ZZ -0.00839 143 4XY 0.01199 144 4XZ 0.01159 145 4YZ 0.01242 146 16 C 1S 1.99226 147 2S 0.70639 148 2PX 0.60573 149 2PY 0.75260 150 2PZ 0.64095 151 3S 0.47667 152 3PX 0.26581 153 3PY 0.16790 154 3PZ 0.24149 155 4XX -0.00765 156 4YY 0.00028 157 4ZZ -0.00839 158 4XY 0.01200 159 4XZ 0.01158 160 4YZ 0.01242 161 17 H 1S 0.53365 162 2S 0.33537 163 3PX 0.00314 164 3PY 0.00425 165 3PZ 0.00604 166 18 H 1S 0.53366 167 2S 0.33538 168 3PX 0.00314 169 3PY 0.00425 170 3PZ 0.00605 171 19 O 1S 1.99235 172 2S 0.89707 173 2PX 0.90393 174 2PY 0.96603 175 2PZ 1.04377 176 3S 1.02146 177 3PX 0.49063 178 3PY 0.56387 179 3PZ 0.60435 180 4XX 0.00234 181 4YY -0.00214 182 4ZZ -0.00825 183 4XY 0.00883 184 4XZ 0.00471 185 4YZ 0.00587 186 20 O 1S 1.99235 187 2S 0.89707 188 2PX 0.90388 189 2PY 0.96598 190 2PZ 1.04384 191 3S 1.02149 192 3PX 0.49060 193 3PY 0.56385 194 3PZ 0.60442 195 4XX 0.00234 196 4YY -0.00213 197 4ZZ -0.00825 198 4XY 0.00883 199 4XZ 0.00471 200 4YZ 0.00587 201 21 C 1S 1.99198 202 2S 0.71895 203 2PX 0.67307 204 2PY 0.53288 205 2PZ 0.76885 206 3S 0.41938 207 3PX 0.17464 208 3PY 0.09461 209 3PZ 0.26936 210 4XX -0.00120 211 4YY 0.00390 212 4ZZ -0.00471 213 4XY 0.02521 214 4XZ 0.01516 215 4YZ 0.01256 216 22 H 1S 0.54564 217 2S 0.33169 218 3PX 0.00208 219 3PY 0.00107 220 3PZ 0.00776 221 23 H 1S 0.54475 222 2S 0.35756 223 3PX 0.00575 224 3PY 0.00116 225 3PZ 0.00379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818081 0.515912 -0.048276 0.376921 0.559927 -0.037072 2 C 0.515912 4.818241 0.376929 -0.048280 -0.045029 0.007073 3 H -0.048276 0.376929 0.643535 -0.007616 0.005744 -0.000153 4 H 0.376921 -0.048280 -0.007616 0.643535 -0.047151 -0.008520 5 C 0.559927 -0.045029 0.005744 -0.047151 4.967433 0.372385 6 H -0.037072 0.007073 -0.000153 -0.008520 0.372385 0.641166 7 C -0.045040 0.559862 -0.047159 0.005747 -0.024128 0.000183 8 H 0.007075 -0.037080 -0.008521 -0.000153 0.000183 -0.000004 9 C -0.029268 -0.028541 -0.000058 0.005448 0.370110 -0.051650 10 C -0.028518 -0.029265 0.005447 -0.000059 -0.037176 0.005275 11 H -0.005941 0.001863 -0.000001 -0.000057 -0.035062 -0.000869 12 H 0.003697 0.000903 0.000016 -0.000195 -0.037341 -0.001703 13 H 0.001874 -0.005968 -0.000056 -0.000002 0.002356 -0.000116 14 H 0.000901 0.003704 -0.000195 0.000016 0.001767 -0.000169 15 C -0.014374 -0.027216 0.000268 -0.000075 0.111976 -0.008890 16 C -0.027193 -0.014389 -0.000075 0.000268 -0.006200 0.001023 17 H -0.000236 0.001156 0.000012 -0.000106 -0.024667 -0.000275 18 H 0.001153 -0.000232 -0.000106 0.000012 0.001522 -0.000047 19 O 0.001434 0.002498 -0.000014 0.000500 -0.020548 0.000673 20 O 0.002485 0.001431 0.000501 -0.000014 -0.000025 -0.000014 21 C 0.002101 0.002105 0.000110 0.000110 0.001016 -0.000070 22 H -0.000031 -0.000030 0.000093 0.000092 0.000222 0.000004 23 H 0.000171 0.000172 0.000002 0.000002 -0.000104 0.000000 7 8 9 10 11 12 1 C -0.045040 0.007075 -0.029268 -0.028518 -0.005941 0.003697 2 C 0.559862 -0.037080 -0.028541 -0.029265 0.001863 0.000903 3 H -0.047159 -0.008521 -0.000058 0.005447 -0.000001 0.000016 4 H 0.005747 -0.000153 0.005448 -0.000059 -0.000057 -0.000195 5 C -0.024128 0.000183 0.370110 -0.037176 -0.035062 -0.037341 6 H 0.000183 -0.000004 -0.051650 0.005275 -0.000869 -0.001703 7 C 4.967507 0.372392 -0.037149 0.370052 0.002371 0.001753 8 H 0.372392 0.641150 0.005274 -0.051639 -0.000116 -0.000169 9 C -0.037149 0.005274 4.967733 0.332939 0.378306 0.365168 10 C 0.370052 -0.051639 0.332939 4.967740 -0.035252 -0.029224 11 H 0.002371 -0.000116 0.378306 -0.035252 0.635999 -0.043619 12 H 0.001753 -0.000169 0.365168 -0.029224 -0.043619 0.660630 13 H -0.035085 -0.000857 -0.035260 0.378316 -0.012369 0.004895 14 H -0.037293 -0.001720 -0.029232 0.365200 0.004884 -0.012932 15 C -0.006195 0.001024 -0.016291 -0.008333 0.002052 -0.005779 16 C 0.111994 -0.008900 -0.008328 -0.016326 0.000407 0.000506 17 H 0.001522 -0.000047 -0.002778 0.000208 -0.000262 0.007406 18 H -0.024663 -0.000277 0.000204 -0.002755 0.000013 -0.000490 19 O -0.000029 -0.000014 0.000338 0.000182 -0.000026 0.000147 20 O -0.020571 0.000676 0.000181 0.000341 -0.000001 -0.000005 21 C 0.001017 -0.000071 0.000009 0.000009 0.000000 -0.000011 22 H 0.000223 0.000004 -0.000003 -0.000003 0.000000 -0.000001 23 H -0.000104 0.000000 0.000003 0.000004 0.000000 0.000001 13 14 15 16 17 18 1 C 0.001874 0.000901 -0.014374 -0.027193 -0.000236 0.001153 2 C -0.005968 0.003704 -0.027216 -0.014389 0.001156 -0.000232 3 H -0.000056 -0.000195 0.000268 -0.000075 0.000012 -0.000106 4 H -0.000002 0.000016 -0.000075 0.000268 -0.000106 0.000012 5 C 0.002356 0.001767 0.111976 -0.006200 -0.024667 0.001522 6 H -0.000116 -0.000169 -0.008890 0.001023 -0.000275 -0.000047 7 C -0.035085 -0.037293 -0.006195 0.111994 0.001522 -0.024663 8 H -0.000857 -0.001720 0.001024 -0.008900 -0.000047 -0.000277 9 C -0.035260 -0.029232 -0.016291 -0.008328 -0.002778 0.000204 10 C 0.378316 0.365200 -0.008333 -0.016326 0.000208 -0.002755 11 H -0.012369 0.004884 0.002052 0.000407 -0.000262 0.000013 12 H 0.004895 -0.012932 -0.005779 0.000506 0.007406 -0.000490 13 H 0.635975 -0.043601 0.000406 0.002053 0.000013 -0.000261 14 H -0.043601 0.660520 0.000505 -0.005751 -0.000486 0.007380 15 C 0.000406 0.000505 4.863789 0.509245 0.375799 -0.044823 16 C 0.002053 -0.005751 0.509245 4.863902 -0.044834 0.375796 17 H 0.000013 -0.000486 0.375799 -0.044834 0.596114 -0.000350 18 H -0.000261 0.007380 -0.044823 0.375796 -0.000350 0.596140 19 O -0.000001 -0.000005 0.229510 -0.041712 -0.033535 0.002106 20 O -0.000026 0.000146 -0.041697 0.229497 0.002104 -0.033545 21 C 0.000000 -0.000011 -0.060590 -0.060592 0.005298 0.005299 22 H 0.000000 -0.000001 0.004915 0.004910 -0.000319 -0.000319 23 H 0.000000 0.000001 0.004740 0.004744 0.000716 0.000717 19 20 21 22 23 1 C 0.001434 0.002485 0.002101 -0.000031 0.000171 2 C 0.002498 0.001431 0.002105 -0.000030 0.000172 3 H -0.000014 0.000501 0.000110 0.000093 0.000002 4 H 0.000500 -0.000014 0.000110 0.000092 0.000002 5 C -0.020548 -0.000025 0.001016 0.000222 -0.000104 6 H 0.000673 -0.000014 -0.000070 0.000004 0.000000 7 C -0.000029 -0.020571 0.001017 0.000223 -0.000104 8 H -0.000014 0.000676 -0.000071 0.000004 0.000000 9 C 0.000338 0.000181 0.000009 -0.000003 0.000003 10 C 0.000182 0.000341 0.000009 -0.000003 0.000004 11 H -0.000026 -0.000001 0.000000 0.000000 0.000000 12 H 0.000147 -0.000005 -0.000011 -0.000001 0.000001 13 H -0.000001 -0.000026 0.000000 0.000000 0.000000 14 H -0.000005 0.000146 -0.000011 -0.000001 0.000001 15 C 0.229510 -0.041697 -0.060590 0.004915 0.004740 16 C -0.041712 0.229497 -0.060592 0.004910 0.004744 17 H -0.033535 0.002104 0.005298 -0.000319 0.000716 18 H 0.002106 -0.033545 0.005299 -0.000319 0.000717 19 O 8.217320 -0.045886 0.265482 -0.033616 -0.049985 20 O -0.045886 8.217394 0.265478 -0.033623 -0.049983 21 C 0.265482 0.265478 4.533634 0.379867 0.354459 22 H -0.033616 -0.033623 0.379867 0.635475 -0.069617 23 H -0.049985 -0.049983 0.354459 -0.069617 0.717061 Mulliken charges: 1 1 C -0.055782 2 C -0.055819 3 H 0.079575 4 H 0.079578 5 C -0.117210 6 H 0.081771 7 C -0.117205 8 H 0.081791 9 C -0.187155 10 C -0.187162 11 H 0.107679 12 H 0.086347 13 H 0.107713 14 H 0.086372 15 C 0.130033 16 C 0.129957 17 H 0.117546 18 H 0.117527 19 O -0.494820 20 O -0.494844 21 C 0.305351 22 H 0.111758 23 H 0.087001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023795 2 C 0.023756 5 C -0.035439 7 C -0.035414 9 C 0.006871 10 C 0.006923 15 C 0.247579 16 C 0.247483 19 O -0.494820 20 O -0.494844 21 C 0.504110 APT charges: 1 1 C -0.069879 2 C -0.070185 3 H 0.009602 4 H 0.009605 5 C 0.094497 6 H -0.021824 7 C 0.094672 8 H -0.021789 9 C 0.091103 10 C 0.091090 11 H -0.050453 12 H -0.044374 13 H -0.050472 14 H -0.044344 15 C 0.310265 16 C 0.310155 17 H 0.011990 18 H 0.012018 19 O -0.645953 20 O -0.645864 21 C 0.807084 22 H -0.050847 23 H -0.126098 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060273 2 C -0.060584 5 C 0.072673 7 C 0.072883 9 C -0.003723 10 C -0.003727 15 C 0.322256 16 C 0.322172 19 O -0.645953 20 O -0.645864 21 C 0.630139 Electronic spatial extent (au): = 1484.4604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1343 Y= 0.0004 Z= -1.0819 Tot= 1.0902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4524 YY= -66.3481 ZZ= -62.1795 XY= -0.0003 XZ= -2.8335 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5409 YY= -2.3548 ZZ= 1.8139 XY= -0.0003 XZ= -2.8335 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8689 YYY= 0.0039 ZZZ= -0.9598 XYY= 4.1253 XXY= 0.0014 XXZ= 0.4526 XZZ= -10.9240 YZZ= 0.0006 YYZ= -2.7888 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.7660 YYYY= -453.9252 ZZZZ= -375.3136 XXXY= -0.0018 XXXZ= -18.8717 YYYX= 0.0063 YYYZ= 0.0002 ZZZX= -10.4157 ZZZY= 0.0139 XXYY= -281.2366 XXZZ= -254.8807 YYZZ= -134.6241 XXYZ= -0.0116 YYXZ= -1.2680 ZZXY= -0.0002 N-N= 6.492943954051D+02 E-N=-2.463745433712D+03 KE= 4.958947545618D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168662 29.026285 2 O -19.168642 29.026366 3 O -10.286954 15.888970 4 O -10.237833 15.881347 5 O -10.237228 15.892870 6 O -10.185998 15.882241 7 O -10.185829 15.888501 8 O -10.185282 15.891684 9 O -10.185263 15.886313 10 O -10.169307 15.876966 11 O -10.168814 15.886695 12 O -1.102314 2.293223 13 O -1.006626 2.786100 14 O -0.831092 1.397138 15 O -0.761229 1.736966 16 O -0.736249 1.479447 17 O -0.730189 1.517005 18 O -0.641482 1.873020 19 O -0.607609 1.689364 20 O -0.606648 1.519823 21 O -0.585226 1.409146 22 O -0.528302 1.343698 23 O -0.500143 1.235522 24 O -0.494167 0.986015 25 O -0.470209 1.375192 26 O -0.452821 1.139270 27 O -0.450782 1.552552 28 O -0.439629 1.445000 29 O -0.408828 1.373795 30 O -0.396872 1.221311 31 O -0.388218 1.327411 32 O -0.379317 1.734467 33 O -0.362442 1.609199 34 O -0.351004 2.009817 35 O -0.345869 1.369780 36 O -0.328648 2.072779 37 O -0.322256 1.465860 38 O -0.316968 1.375525 39 O -0.274829 1.485513 40 O -0.196858 1.364891 41 O -0.190914 1.730311 42 V -0.005191 1.487587 43 V 0.014635 1.606568 44 V 0.080986 0.916297 45 V 0.108337 1.696306 46 V 0.112370 1.189501 47 V 0.119706 0.933889 48 V 0.130481 1.026756 49 V 0.133633 1.177165 50 V 0.144395 1.764203 51 V 0.154331 1.482088 52 V 0.169336 1.329558 53 V 0.171409 1.173836 54 V 0.174996 1.492251 55 V 0.179409 1.648864 56 V 0.197287 1.279424 57 V 0.203285 1.209650 58 V 0.211835 2.231745 59 V 0.242206 1.373502 60 V 0.242304 1.414496 61 V 0.247982 1.298505 62 V 0.304658 1.654477 63 V 0.315386 1.455407 64 V 0.326520 1.785664 65 V 0.374436 2.399428 66 V 0.432948 1.965923 67 V 0.468326 1.801552 68 V 0.479466 1.845970 69 V 0.483593 1.697405 70 V 0.501948 1.972706 71 V 0.528599 2.059235 72 V 0.531476 2.119244 73 V 0.545305 2.658139 74 V 0.568195 2.009659 75 V 0.571701 2.110979 76 V 0.574418 1.878185 77 V 0.579854 2.302423 78 V 0.604819 2.032099 79 V 0.617113 1.909338 80 V 0.643114 2.544379 81 V 0.649920 2.596771 82 V 0.678487 2.400292 83 V 0.685252 2.202384 84 V 0.719081 2.403471 85 V 0.731803 2.492634 86 V 0.737302 2.069798 87 V 0.756636 2.594892 88 V 0.793088 2.648097 89 V 0.800059 2.447857 90 V 0.812041 2.574390 91 V 0.825481 2.484847 92 V 0.832369 2.418176 93 V 0.834011 2.608082 94 V 0.842897 2.339211 95 V 0.846800 2.592508 96 V 0.866859 2.402150 97 V 0.868545 2.574700 98 V 0.878267 2.663544 99 V 0.883175 2.364660 100 V 0.885853 2.456308 101 V 0.903843 2.566261 102 V 0.934181 2.494585 103 V 0.937541 2.627590 104 V 0.962590 2.426452 105 V 0.972533 2.798661 106 V 1.007207 2.575580 107 V 1.035440 2.338796 108 V 1.053895 2.686205 109 V 1.108625 2.426972 110 V 1.109292 2.627394 111 V 1.127809 2.503941 112 V 1.139286 2.850028 113 V 1.175084 2.704489 114 V 1.188951 2.358109 115 V 1.243591 2.394431 116 V 1.268613 2.649084 117 V 1.291632 2.452735 118 V 1.299772 2.987530 119 V 1.351181 2.490952 120 V 1.355315 2.457218 121 V 1.392057 2.506906 122 V 1.418937 2.577431 123 V 1.439510 2.598821 124 V 1.467272 2.603704 125 V 1.524954 2.818175 126 V 1.534550 2.746103 127 V 1.587129 2.711109 128 V 1.612258 2.746523 129 V 1.631816 2.760415 130 V 1.672278 2.689918 131 V 1.691619 2.729375 132 V 1.692886 2.836378 133 V 1.726013 3.017619 134 V 1.750123 2.893788 135 V 1.828663 3.038922 136 V 1.842178 3.113504 137 V 1.848403 3.109259 138 V 1.874989 3.088027 139 V 1.878900 3.123887 140 V 1.893034 3.190633 141 V 1.894643 3.092030 142 V 1.928990 3.075171 143 V 1.929165 3.260094 144 V 1.944067 3.357263 145 V 1.949299 3.788366 146 V 1.964314 3.320114 147 V 1.979085 3.228927 148 V 2.006773 3.316020 149 V 2.009810 3.273790 150 V 2.044177 3.266212 151 V 2.044613 3.198051 152 V 2.055537 3.261756 153 V 2.083810 3.244448 154 V 2.101615 3.397185 155 V 2.140533 3.307197 156 V 2.170385 3.341050 157 V 2.178301 3.509401 158 V 2.244729 3.494279 159 V 2.249639 3.395904 160 V 2.263746 3.201376 161 V 2.277028 3.444367 162 V 2.299909 3.590027 163 V 2.320205 3.622380 164 V 2.337357 3.579459 165 V 2.366585 3.509879 166 V 2.375502 3.514746 167 V 2.383469 3.645413 168 V 2.419302 3.546107 169 V 2.429248 3.603417 170 V 2.452409 3.675828 171 V 2.454887 3.503634 172 V 2.477362 3.674495 173 V 2.484713 3.736509 174 V 2.499227 3.522359 175 V 2.530748 3.789613 176 V 2.542986 3.702137 177 V 2.554335 3.743539 178 V 2.555994 3.726695 179 V 2.584074 3.741507 180 V 2.591339 3.878061 181 V 2.595238 3.655212 182 V 2.613104 3.790506 183 V 2.626645 3.924443 184 V 2.656255 3.980129 185 V 2.706831 3.819770 186 V 2.731868 4.061003 187 V 2.740739 3.978407 188 V 2.745034 4.003862 189 V 2.768735 3.982803 190 V 2.774767 3.825475 191 V 2.778284 4.075528 192 V 2.787986 4.224805 193 V 2.850343 4.226533 194 V 2.868485 4.590124 195 V 2.891161 4.105077 196 V 2.926843 4.213243 197 V 2.962977 4.314014 198 V 2.982421 4.343032 199 V 3.059959 4.618710 200 V 3.087429 4.566809 201 V 3.138575 4.927175 202 V 3.232529 4.930063 203 V 3.242782 5.004749 204 V 3.254942 4.780721 205 V 3.272148 5.058977 206 V 3.283271 5.042663 207 V 3.332034 5.049415 208 V 3.357360 5.092849 209 V 3.408567 5.023806 210 V 3.416178 5.059242 211 V 3.468059 5.253476 212 V 3.543192 5.190230 213 V 3.646181 5.823315 214 V 3.760969 5.663649 215 V 4.060943 10.845065 216 V 4.193425 10.096513 217 V 4.253038 10.755075 218 V 4.384818 10.037705 219 V 4.407636 10.112824 220 V 4.486329 10.199565 221 V 4.505350 9.840117 222 V 4.582567 10.331114 223 V 4.693465 10.338319 224 V 4.780093 10.414955 225 V 5.043024 11.564061 Total kinetic energy from orbitals= 4.958947545618D+02 Exact polarizability: 114.273 0.004 96.972 1.756 -0.004 95.988 Approx polarizability: 164.568 0.011 178.095 17.133 -0.012 168.042 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 --- -523.0316 -5.9086 -4.7645 -4.5652 0.0003 0.0007 Low frequencies --- 0.0009 66.2153 109.3846 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1753806 6.5647233 5.5873878 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 -- -523.0316 66.2055 109.3838 Red. masses -- 7.0519 3.4205 2.2767 Frc consts -- 1.1366 0.0088 0.0160 IR Inten -- 0.5189 0.3240 1.3520 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 -0.10 0.00 -0.03 4 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.10 0.00 -0.03 5 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 6 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 7 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 8 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 9 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 10 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 11 1 0.06 -0.02 -0.15 -0.01 0.00 0.33 0.01 0.00 0.08 12 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 13 1 0.06 0.02 -0.15 0.01 0.00 -0.33 0.01 0.00 0.08 14 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 15 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 16 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 17 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 18 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 19 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.09 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.56 0.00 0.35 23 1 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.13 0.00 0.62 4 5 6 A A A Frequencies -- 132.0127 162.5777 167.0144 Red. masses -- 4.3919 2.6093 4.6923 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0199 0.0407 1.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.04 -0.04 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 0.38 0.00 0.21 4 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.38 0.00 0.21 5 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 6 1 0.31 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 7 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 8 1 -0.31 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 9 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.04 10 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.04 11 1 0.20 -0.19 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.15 12 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 13 1 -0.20 -0.19 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.15 14 1 -0.22 0.16 -0.12 -0.40 0.13 -0.09 -0.18 0.00 -0.01 15 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 16 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 1 0.01 -0.04 -0.03 -0.01 -0.04 0.01 0.13 -0.02 0.08 18 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.08 19 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 20 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.19 0.00 0.07 23 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.24 7 8 9 A A A Frequencies -- 233.0439 265.3140 391.5201 Red. masses -- 4.1766 4.0965 3.2643 Frc consts -- 0.1336 0.1699 0.2948 IR Inten -- 0.0768 0.7659 3.5967 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 -0.04 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 3 1 -0.08 -0.03 -0.06 0.01 0.01 -0.09 0.33 0.02 0.16 4 1 0.08 -0.03 0.06 0.01 -0.01 -0.09 0.33 -0.02 0.16 5 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 6 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 7 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 8 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 9 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 10 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 11 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.06 -0.02 0.30 12 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.18 0.01 0.06 13 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.06 0.02 0.30 14 1 0.28 0.05 0.04 0.43 0.00 0.03 0.18 -0.01 0.06 15 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.10 0.00 -0.17 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.10 0.00 -0.17 17 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 18 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 19 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 20 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.04 0.00 -0.01 22 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.02 23 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 10 11 12 A A A Frequencies -- 527.8588 548.8469 582.5763 Red. masses -- 3.2747 5.4730 3.7749 Frc consts -- 0.5376 0.9713 0.7549 IR Inten -- 2.8719 0.0041 1.3047 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 0.03 3 1 -0.52 0.08 -0.20 0.04 0.02 -0.32 0.27 0.01 0.09 4 1 0.52 0.08 0.20 -0.04 0.02 0.32 -0.27 0.01 -0.09 5 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 0.07 0.03 0.03 6 1 0.04 0.00 0.02 0.09 0.07 -0.10 0.04 0.03 -0.02 7 6 0.09 -0.02 0.05 0.08 0.06 -0.16 -0.07 0.03 -0.03 8 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 -0.04 0.03 0.02 9 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 10 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 11 1 -0.06 0.03 0.20 -0.17 -0.13 0.06 0.07 -0.02 -0.16 12 1 0.14 0.05 -0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 13 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 -0.07 -0.02 0.16 14 1 -0.14 0.05 0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 15 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 16 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 17 1 0.05 -0.05 0.03 0.00 -0.04 -0.03 0.36 0.06 0.34 18 1 -0.05 -0.05 -0.03 0.00 -0.04 0.03 -0.36 0.06 -0.34 19 8 -0.03 -0.01 -0.05 0.02 -0.01 0.00 -0.04 -0.01 -0.09 20 8 0.03 -0.01 0.05 -0.02 -0.01 0.00 0.04 -0.01 0.09 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 23 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 596.8556 701.2147 744.3523 Red. masses -- 5.4458 1.1725 6.5421 Frc consts -- 1.1430 0.3397 2.1356 IR Inten -- 2.3510 18.3832 1.4450 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 2 6 0.07 -0.03 -0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 3 1 0.03 0.21 -0.08 0.37 -0.03 0.18 0.20 -0.05 0.09 4 1 0.03 -0.21 -0.08 0.37 0.03 0.18 0.20 0.05 0.09 5 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 6 1 -0.08 0.31 0.01 0.40 0.10 0.21 0.17 0.02 0.07 7 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 8 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 9 6 -0.13 0.05 0.13 0.00 -0.01 0.00 0.00 -0.01 -0.01 10 6 -0.13 -0.05 0.13 0.00 0.01 0.00 0.00 0.01 -0.01 11 1 -0.09 -0.10 0.21 0.00 0.00 -0.01 -0.01 -0.03 0.06 12 1 0.09 -0.04 0.05 0.00 -0.02 0.00 0.06 0.03 -0.01 13 1 -0.09 0.10 0.21 0.00 0.00 -0.01 -0.01 0.03 0.06 14 1 0.09 0.04 0.05 0.00 0.02 0.00 0.06 -0.03 -0.01 15 6 0.06 -0.02 0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 16 6 0.06 0.02 0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 17 1 0.21 -0.01 0.16 -0.26 -0.07 -0.21 0.01 -0.27 -0.13 18 1 0.21 0.01 0.16 -0.26 0.07 -0.20 0.01 0.27 -0.13 19 8 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 22 1 0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 23 1 0.00 0.00 0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 16 17 18 A A A Frequencies -- 777.7465 816.4872 817.6074 Red. masses -- 1.1463 1.5045 1.6572 Frc consts -- 0.4085 0.5909 0.6527 IR Inten -- 15.5629 26.7465 0.3027 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.01 -0.01 -0.05 -0.07 -0.04 -0.07 2 6 0.04 0.00 0.02 0.01 -0.01 0.05 0.07 -0.04 0.07 3 1 -0.28 0.08 -0.09 -0.20 0.05 -0.02 -0.22 -0.01 -0.06 4 1 -0.28 -0.08 -0.09 0.20 0.05 0.02 0.22 -0.01 0.06 5 6 0.01 0.04 0.01 -0.02 0.02 -0.02 -0.03 0.06 -0.01 6 1 -0.12 0.02 -0.04 0.12 0.04 0.07 0.48 0.14 0.29 7 6 0.01 -0.04 0.01 0.02 0.02 0.02 0.03 0.06 0.01 8 1 -0.12 -0.02 -0.04 -0.12 0.04 -0.07 -0.48 0.14 -0.29 9 6 0.02 0.02 0.03 -0.05 -0.01 0.01 -0.05 -0.02 -0.01 10 6 0.02 -0.02 0.03 0.05 -0.01 -0.01 0.05 -0.02 0.01 11 1 0.05 0.11 -0.21 -0.09 0.02 0.15 -0.08 -0.02 0.11 12 1 -0.20 -0.11 0.02 0.09 0.01 -0.01 0.08 -0.03 -0.04 13 1 0.05 -0.11 -0.20 0.09 0.01 -0.15 0.08 -0.02 -0.11 14 1 -0.20 0.11 0.02 -0.09 0.02 0.01 -0.08 -0.03 0.04 15 6 0.01 0.02 0.00 -0.11 -0.06 0.02 0.06 0.06 -0.02 16 6 0.01 -0.02 0.00 0.11 -0.06 -0.02 -0.06 0.06 0.02 17 1 -0.37 -0.18 -0.33 0.38 0.20 0.44 -0.12 -0.04 -0.19 18 1 -0.37 0.18 -0.33 -0.37 0.20 -0.44 0.13 -0.04 0.19 19 8 0.00 0.01 0.00 0.02 0.02 -0.01 0.03 -0.04 -0.02 20 8 0.00 -0.01 0.00 -0.02 0.01 0.01 -0.03 -0.04 0.02 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.00 23 1 -0.01 0.00 0.00 0.00 0.11 0.00 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 833.5538 845.7697 866.0922 Red. masses -- 1.7080 1.8833 3.8567 Frc consts -- 0.6992 0.7937 1.7045 IR Inten -- 1.0437 1.4228 11.2008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 -0.05 0.01 0.02 0.04 0.01 0.03 2 6 0.01 0.00 -0.06 -0.05 -0.01 0.02 -0.04 0.01 -0.03 3 1 0.14 -0.02 -0.01 0.26 0.02 0.20 0.15 -0.01 0.05 4 1 0.13 0.02 -0.01 0.26 -0.02 0.20 -0.15 -0.01 -0.05 5 6 0.00 -0.06 -0.05 -0.07 0.08 0.02 -0.01 -0.03 0.00 6 1 0.12 -0.05 -0.11 -0.26 0.06 0.03 -0.22 -0.06 -0.12 7 6 0.00 0.06 -0.05 -0.07 -0.08 0.02 0.01 -0.03 0.00 8 1 0.12 0.05 -0.10 -0.26 -0.06 0.03 0.22 -0.06 0.12 9 6 0.00 -0.10 0.12 0.12 0.10 -0.04 0.01 0.00 0.01 10 6 0.00 0.10 0.12 0.12 -0.10 -0.04 -0.01 0.01 -0.01 11 1 -0.02 0.22 -0.25 0.11 0.30 -0.28 0.03 0.01 -0.05 12 1 -0.34 -0.40 0.06 -0.14 -0.10 -0.07 -0.03 0.00 0.01 13 1 -0.02 -0.22 -0.24 0.11 -0.30 -0.28 -0.03 0.01 0.05 14 1 -0.34 0.40 0.06 -0.14 0.10 -0.07 0.03 0.00 -0.01 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.10 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.10 17 1 0.12 0.07 0.11 0.17 0.10 0.15 0.31 0.38 0.15 18 1 0.13 -0.08 0.12 0.17 -0.10 0.16 -0.31 0.38 -0.15 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 -0.10 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 0.10 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 923.1216 959.7930 960.8269 Red. masses -- 2.1410 1.2919 1.7759 Frc consts -- 1.0750 0.7012 0.9659 IR Inten -- 0.7695 0.1630 0.7444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.13 -0.04 -0.03 2 6 0.02 -0.04 -0.05 0.06 0.02 0.01 -0.13 -0.04 0.03 3 1 -0.09 -0.23 -0.24 -0.31 0.09 -0.14 0.53 -0.12 0.32 4 1 0.09 -0.23 0.24 -0.31 -0.09 -0.14 -0.53 -0.12 -0.32 5 6 -0.08 0.13 0.03 -0.07 0.00 -0.01 -0.01 0.10 0.00 6 1 -0.25 0.12 0.08 0.40 0.08 0.36 0.03 0.11 0.10 7 6 0.08 0.13 -0.03 -0.07 0.00 -0.01 0.01 0.10 0.00 8 1 0.25 0.11 -0.08 0.40 -0.08 0.36 -0.03 0.11 -0.10 9 6 0.10 -0.04 -0.10 0.02 0.03 -0.01 -0.07 -0.04 0.01 10 6 -0.10 -0.04 0.10 0.02 -0.03 -0.01 0.07 -0.04 -0.01 11 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.09 -0.07 0.12 12 1 0.22 -0.25 -0.21 -0.01 -0.02 -0.03 0.09 -0.05 -0.02 13 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.09 -0.07 -0.12 14 1 -0.22 -0.25 0.21 -0.01 0.02 -0.03 -0.09 -0.05 0.02 15 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 16 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 17 1 0.05 0.03 0.07 0.08 0.16 0.12 -0.04 -0.01 0.00 18 1 -0.05 0.03 -0.07 0.08 -0.16 0.12 0.04 -0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 970.0761 1007.0505 1015.1105 Red. masses -- 3.5657 1.7359 5.8046 Frc consts -- 1.9770 1.0373 3.5241 IR Inten -- 62.0166 6.5459 2.2698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.00 -0.05 -0.10 -0.01 -0.04 -0.03 2 6 0.02 0.02 -0.02 0.00 -0.05 0.10 -0.01 0.04 -0.03 3 1 0.02 0.02 -0.02 -0.34 0.04 -0.02 0.09 0.05 0.02 4 1 -0.02 0.02 0.02 0.34 0.04 0.02 0.08 -0.05 0.02 5 6 0.00 -0.04 -0.01 0.06 0.08 0.02 0.03 -0.02 0.02 6 1 0.07 -0.03 0.00 -0.50 -0.01 -0.25 -0.12 -0.05 0.04 7 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 0.03 0.02 0.01 8 1 -0.07 -0.03 0.00 0.50 -0.01 0.25 -0.12 0.05 0.04 9 6 0.03 0.01 -0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 10 6 -0.03 0.01 0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.02 11 1 0.02 0.03 -0.02 -0.05 -0.04 0.05 0.01 -0.04 -0.02 12 1 -0.02 0.03 0.00 -0.04 0.01 0.07 -0.05 0.09 0.05 13 1 -0.02 0.03 0.02 0.05 -0.04 -0.05 0.01 0.04 -0.02 14 1 0.02 0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 15 6 -0.05 0.00 0.08 0.02 0.02 0.02 0.21 0.04 -0.18 16 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 17 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 18 1 0.38 0.25 -0.15 0.12 -0.01 0.07 0.22 -0.13 -0.13 19 8 -0.06 -0.17 -0.02 0.00 -0.02 0.00 0.00 0.18 0.07 20 8 0.06 -0.17 0.02 0.00 -0.02 0.00 0.00 -0.18 0.07 21 6 0.00 0.35 0.00 0.00 0.02 0.00 -0.39 0.00 0.14 22 1 0.00 0.51 0.00 0.00 0.05 0.00 -0.31 0.00 0.16 23 1 0.00 0.23 0.00 0.00 0.01 0.00 -0.42 0.00 0.21 28 29 30 A A A Frequencies -- 1022.4480 1044.4295 1068.8804 Red. masses -- 2.8214 2.0373 1.8664 Frc consts -- 1.7378 1.3094 1.2563 IR Inten -- 4.5611 5.0423 79.9500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.13 0.04 -0.02 -0.06 0.01 0.04 0.01 2 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.04 0.01 3 1 0.18 0.10 -0.07 -0.06 -0.02 0.05 -0.03 -0.10 -0.05 4 1 0.18 -0.10 -0.07 0.06 -0.02 -0.05 -0.03 0.10 -0.06 5 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 0.00 -0.01 6 1 -0.19 -0.16 0.33 0.12 0.08 0.08 0.14 0.02 0.06 7 6 0.04 0.13 0.04 0.08 0.04 0.04 -0.04 0.00 -0.01 8 1 -0.19 0.16 0.32 -0.12 0.08 -0.08 0.14 -0.03 0.06 9 6 -0.03 0.15 0.05 0.09 -0.01 0.15 0.01 0.01 -0.01 10 6 -0.03 -0.15 0.05 -0.09 -0.02 -0.15 0.01 -0.01 -0.01 11 1 -0.04 0.19 0.05 0.21 0.05 -0.40 -0.05 0.15 0.04 12 1 -0.18 0.31 0.14 -0.40 -0.14 0.19 0.03 -0.06 -0.04 13 1 -0.04 -0.19 0.05 -0.21 0.05 0.40 -0.05 -0.15 0.04 14 1 -0.18 -0.31 0.14 0.40 -0.14 -0.19 0.03 0.06 -0.04 15 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.05 -0.10 0.04 16 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.05 0.10 0.04 17 1 -0.05 -0.10 -0.04 0.00 0.01 0.03 0.27 -0.52 -0.16 18 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 19 8 0.01 -0.02 -0.01 0.01 0.00 0.00 0.09 0.00 -0.02 20 8 0.01 0.02 -0.01 -0.01 0.00 0.00 0.09 0.00 -0.03 21 6 0.03 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 0.01 22 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 23 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.12 31 32 33 A A A Frequencies -- 1077.9543 1107.4417 1157.8752 Red. masses -- 3.0389 1.7214 1.5080 Frc consts -- 2.0805 1.2438 1.1912 IR Inten -- 1.2339 4.9607 8.2992 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 0.00 -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 0.01 -0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 6 1 0.02 -0.01 -0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 7 6 -0.01 -0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 8 1 -0.02 -0.01 0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 9 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 11 1 0.00 -0.02 0.04 -0.09 0.24 0.07 0.01 -0.01 -0.01 12 1 0.02 0.03 -0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 13 1 0.00 -0.03 -0.04 -0.09 -0.24 0.07 0.01 0.01 -0.01 14 1 -0.02 0.03 0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 15 6 -0.13 0.00 0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 16 6 0.13 0.00 -0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 17 1 -0.60 -0.07 -0.07 -0.05 0.08 0.02 -0.07 0.12 0.06 18 1 0.60 -0.07 0.07 -0.05 -0.08 0.02 -0.07 -0.12 0.06 19 8 0.12 0.04 -0.09 -0.01 0.00 0.00 0.02 0.02 0.04 20 8 -0.12 0.05 0.09 -0.01 0.00 0.00 0.02 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 0.01 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 23 1 0.00 0.30 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1181.6051 1185.4645 1196.6171 Red. masses -- 1.1235 1.1604 2.1800 Frc consts -- 0.9242 0.9608 1.8392 IR Inten -- 43.5486 0.0071 263.8404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 3 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 0.02 -0.17 -0.10 4 1 -0.06 -0.38 0.22 -0.06 -0.36 0.21 0.02 0.17 -0.10 5 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.00 0.00 0.00 6 1 0.23 0.02 -0.34 0.24 0.05 -0.49 -0.11 0.00 0.15 7 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.00 0.00 0.00 8 1 0.23 -0.02 -0.34 -0.24 0.05 0.49 -0.11 0.00 0.15 9 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.01 10 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 11 1 0.03 -0.01 -0.04 -0.04 0.10 0.02 0.05 -0.12 -0.04 12 1 -0.14 0.29 0.14 -0.02 0.07 0.03 0.03 -0.08 -0.03 13 1 0.03 0.01 -0.04 0.04 0.10 -0.02 0.05 0.12 -0.04 14 1 -0.14 -0.29 0.14 0.03 0.07 -0.03 0.03 0.08 -0.03 15 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.07 0.04 0.07 16 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.07 -0.04 0.07 17 1 0.01 0.03 0.05 0.03 0.00 0.01 -0.38 0.38 0.22 18 1 0.01 -0.03 0.05 -0.03 0.00 -0.01 -0.38 -0.37 0.22 19 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.12 0.03 -0.09 20 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.12 -0.03 -0.09 21 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.12 0.00 0.06 22 1 -0.09 0.00 0.01 0.00 0.01 0.00 -0.17 0.00 0.04 23 1 0.03 0.00 -0.04 0.00 -0.01 0.00 -0.03 0.00 -0.06 37 38 39 A A A Frequencies -- 1206.2190 1224.4300 1280.9806 Red. masses -- 1.0778 1.1058 1.0912 Frc consts -- 0.9239 0.9768 1.0549 IR Inten -- 0.3477 2.7628 3.4835 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 0.18 0.09 0.01 0.02 0.01 4 1 0.00 -0.01 0.00 -0.02 -0.18 0.09 -0.01 0.02 -0.01 5 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 6 1 0.00 0.00 0.00 -0.01 -0.02 -0.13 -0.03 -0.01 0.01 7 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 8 1 0.00 0.00 0.00 -0.01 0.02 -0.13 0.03 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 -0.01 0.03 10 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 -0.01 -0.03 11 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.49 0.15 12 1 0.00 0.00 0.00 0.14 -0.21 -0.15 0.08 -0.42 -0.13 13 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.49 -0.15 14 1 0.00 0.00 0.00 0.14 0.21 -0.15 -0.08 -0.42 0.14 15 6 0.02 0.00 -0.03 0.01 0.00 0.01 -0.01 0.01 0.01 16 6 -0.02 0.00 0.03 0.01 0.00 0.01 0.01 0.01 -0.01 17 1 -0.03 0.08 0.02 -0.12 0.07 0.02 0.01 -0.05 -0.03 18 1 0.03 0.08 -0.02 -0.12 -0.07 0.02 -0.01 -0.05 0.03 19 8 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 20 8 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.74 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 40 41 42 A A A Frequencies -- 1300.8742 1315.7781 1359.3631 Red. masses -- 1.2560 1.9277 1.3332 Frc consts -- 1.2523 1.9663 1.4515 IR Inten -- 0.6181 8.6655 0.9238 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 -0.02 -0.01 -0.04 0.14 0.12 -0.03 0.22 0.12 4 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.22 -0.12 5 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 6 1 0.01 0.00 0.01 0.06 -0.02 -0.04 0.16 -0.01 -0.28 7 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 8 1 -0.01 0.00 -0.01 0.06 0.02 -0.04 -0.16 -0.01 0.28 9 6 0.00 0.00 0.00 -0.06 0.13 0.05 -0.05 0.08 0.05 10 6 0.00 0.00 0.00 -0.06 -0.13 0.05 0.05 0.08 -0.05 11 1 -0.02 0.04 0.02 0.13 -0.26 -0.13 0.13 -0.29 -0.13 12 1 0.00 -0.05 -0.01 0.23 -0.43 -0.23 0.18 -0.37 -0.17 13 1 0.02 0.04 -0.02 0.13 0.27 -0.13 -0.13 -0.29 0.13 14 1 0.00 -0.05 0.01 0.23 0.42 -0.23 -0.18 -0.37 0.17 15 6 0.06 -0.06 -0.05 -0.02 0.02 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 17 1 -0.36 0.46 0.22 0.13 -0.07 -0.02 -0.01 0.00 0.00 18 1 0.36 0.46 -0.22 0.13 0.07 -0.02 0.01 0.00 0.00 19 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1396.4423 1452.0845 1455.9694 Red. masses -- 1.5738 1.3486 2.7900 Frc consts -- 1.8082 1.6754 3.4846 IR Inten -- 2.6864 4.8770 55.5106 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 -0.08 0.05 2 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.08 0.05 3 1 -0.06 0.41 0.26 0.00 0.01 0.01 -0.02 -0.09 -0.06 4 1 0.06 0.41 -0.26 0.00 0.01 -0.01 -0.02 0.09 -0.06 5 6 -0.06 0.04 0.08 0.00 0.00 0.00 0.06 0.06 -0.07 6 1 0.16 0.05 -0.33 0.01 0.00 -0.01 -0.20 0.04 0.15 7 6 0.06 0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 -0.07 8 1 -0.16 0.05 0.33 -0.01 0.00 0.01 -0.20 -0.04 0.15 9 6 0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 10 6 -0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 11 1 -0.05 0.17 0.08 -0.01 0.01 0.02 -0.12 0.24 0.04 12 1 -0.10 0.22 0.07 -0.01 0.00 0.00 -0.01 0.20 0.10 13 1 0.05 0.17 -0.08 0.01 0.01 -0.02 -0.12 -0.24 0.04 14 1 0.10 0.22 -0.07 0.01 0.00 0.00 -0.01 -0.20 0.10 15 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.22 0.01 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.22 0.01 17 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.40 -0.16 -0.17 18 1 0.00 0.00 0.00 0.11 0.15 -0.05 0.40 0.16 -0.17 19 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.02 22 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 23 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 46 47 48 A A A Frequencies -- 1475.6032 1500.6922 1522.8959 Red. masses -- 1.8945 1.0931 1.1547 Frc consts -- 2.4304 1.4505 1.5778 IR Inten -- 13.3229 0.7419 8.9317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.03 0.01 0.01 -0.02 0.00 -0.02 0.01 2 6 -0.02 -0.12 0.03 -0.01 0.01 0.02 0.00 0.02 0.01 3 1 -0.07 0.25 0.27 0.00 -0.05 -0.01 0.00 -0.01 -0.01 4 1 -0.07 -0.25 0.27 0.00 -0.05 0.01 0.00 0.01 -0.01 5 6 0.06 -0.01 -0.13 0.00 0.00 0.01 0.00 0.01 -0.01 6 1 -0.21 -0.01 0.47 0.01 0.00 -0.02 -0.02 0.00 0.02 7 6 0.06 0.01 -0.13 0.00 0.00 -0.01 0.00 -0.01 -0.01 8 1 -0.21 0.01 0.47 -0.01 0.00 0.02 -0.02 0.00 0.02 9 6 -0.01 -0.02 0.01 0.03 0.04 -0.03 -0.04 -0.03 0.04 10 6 -0.01 0.02 0.01 -0.03 0.04 0.03 -0.04 0.03 0.04 11 1 -0.06 0.05 0.08 -0.01 -0.24 0.43 0.01 0.24 -0.42 12 1 -0.12 0.09 0.08 -0.45 -0.21 -0.01 0.45 0.22 0.01 13 1 -0.06 -0.05 0.08 0.01 -0.24 -0.43 0.01 -0.24 -0.42 14 1 -0.12 -0.08 0.08 0.45 -0.21 0.01 0.45 -0.22 0.02 15 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 16 6 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 17 1 -0.06 0.03 0.05 0.02 -0.01 0.00 -0.07 0.03 0.04 18 1 -0.06 -0.03 0.05 -0.02 -0.01 0.00 -0.07 -0.03 0.04 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.01 23 1 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 0.03 49 50 51 A A A Frequencies -- 1558.5803 1565.1859 1606.8159 Red. masses -- 1.1608 3.7037 3.9097 Frc consts -- 1.6614 5.3458 5.9473 IR Inten -- 11.4284 9.1821 1.7493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.02 0.23 -0.11 -0.07 -0.12 0.22 2 6 0.00 0.04 0.02 0.02 -0.23 -0.11 0.07 -0.12 -0.22 3 1 0.00 -0.04 -0.03 -0.01 0.20 0.16 0.01 0.45 0.09 4 1 0.00 0.04 -0.03 -0.01 -0.20 0.16 -0.01 0.45 -0.09 5 6 0.01 0.02 -0.02 -0.04 -0.09 0.11 0.09 0.09 -0.22 6 1 -0.01 0.02 0.00 0.03 -0.10 0.01 -0.15 0.11 0.25 7 6 0.01 -0.02 -0.02 -0.04 0.09 0.11 -0.09 0.09 0.22 8 1 -0.01 -0.02 0.00 0.03 0.10 0.01 0.15 0.11 -0.25 9 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 -0.01 0.03 10 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.02 -0.01 -0.03 11 1 -0.01 -0.01 0.05 0.06 0.00 -0.22 -0.03 -0.05 0.12 12 1 -0.06 0.00 0.01 0.27 -0.02 -0.08 -0.20 0.00 0.07 13 1 -0.01 0.01 0.05 0.06 0.00 -0.22 0.03 -0.05 -0.12 14 1 -0.06 0.00 0.01 0.27 0.02 -0.07 0.20 0.00 -0.07 15 6 -0.01 -0.02 0.00 -0.01 0.18 0.02 -0.01 0.00 0.00 16 6 -0.01 0.02 0.00 -0.01 -0.18 0.02 0.01 0.00 0.00 17 1 0.00 0.00 0.02 0.13 -0.08 -0.17 0.02 0.01 0.02 18 1 0.00 0.00 0.02 0.13 0.08 -0.17 -0.02 0.02 -0.02 19 8 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 20 8 0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 21 6 0.08 0.00 -0.04 0.03 0.00 -0.01 0.00 0.00 0.00 22 1 -0.66 0.00 -0.20 -0.34 0.00 -0.09 0.00 0.00 0.00 23 1 -0.38 0.00 0.58 -0.18 0.00 0.27 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2952.7196 3014.8028 3030.0701 Red. masses -- 1.0719 1.0610 1.0606 Frc consts -- 5.5059 5.6815 5.7371 IR Inten -- 202.8069 36.2543 74.7054 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 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.03 10 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 11 1 -0.01 0.00 0.00 0.52 0.17 0.15 0.47 0.16 0.14 12 1 0.00 0.00 0.01 -0.09 0.14 -0.39 -0.10 0.16 -0.44 13 1 -0.01 0.00 0.00 -0.52 0.17 -0.15 0.49 -0.16 0.14 14 1 0.00 0.00 0.00 0.09 0.14 0.39 -0.10 -0.16 -0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 3033.9473 3058.2030 3095.7800 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9869 6.0811 6.1876 IR Inten -- 2.6349 52.0604 40.0188 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 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 10 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 11 1 0.40 0.14 0.10 0.43 0.15 0.11 0.00 0.00 0.00 12 1 0.10 -0.20 0.51 0.09 -0.19 0.48 0.00 0.00 0.00 13 1 -0.37 0.13 -0.09 0.43 -0.15 0.11 0.00 0.00 0.00 14 1 -0.10 -0.20 -0.53 0.09 0.19 0.48 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3158.4249 3161.3310 3181.0410 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3821 6.4063 6.5055 IR Inten -- 16.7095 2.0183 26.5540 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 -0.12 -0.16 0.24 -0.08 -0.11 0.16 -0.26 -0.31 0.49 4 1 0.12 -0.16 -0.24 -0.08 0.10 0.16 0.26 -0.31 -0.49 5 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 6 1 -0.09 0.63 -0.03 0.09 -0.66 0.03 0.04 -0.30 0.02 7 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 8 1 0.08 0.62 0.03 0.09 0.67 0.03 -0.04 -0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.7938 3234.7689 3254.3761 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7143 6.8815 IR Inten -- 22.7717 0.1545 7.2742 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 16 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 17 1 0.00 0.00 0.00 -0.21 -0.43 0.51 0.21 0.44 -0.51 18 1 0.00 0.00 0.00 0.21 -0.43 -0.52 0.21 -0.43 -0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.293031805.481031945.09620 X 0.99964 -0.00001 -0.02683 Y 0.00001 1.00000 -0.00004 Z 0.02683 0.00004 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) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95468 0.99959 0.92784 1 imaginary frequencies ignored. Zero-point vibrational energy 506372.7 (Joules/Mol) 121.02597 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.25 157.38 189.94 233.91 240.30 (Kelvin) 335.30 381.73 563.31 759.47 789.67 838.20 858.74 1008.89 1070.96 1119.00 1174.74 1176.35 1199.30 1216.87 1246.11 1328.16 1380.93 1382.41 1395.72 1448.92 1460.52 1471.07 1502.70 1537.88 1550.93 1593.36 1665.92 1700.06 1705.62 1721.66 1735.48 1761.68 1843.04 1871.67 1893.11 1955.82 2009.17 2089.22 2094.81 2123.06 2159.16 2191.10 2242.45 2251.95 2311.85 4248.30 4337.62 4359.59 4365.17 4400.07 4454.13 4544.26 4548.44 4576.80 4599.47 4654.11 4682.32 Zero-point correction= 0.192867 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157852 Sum of electronic and zero-point Energies= -500.315517 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350532 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.785 95.683 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.562 Vibrational 125.211 30.823 25.153 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.942 3.280 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.469 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.627 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.247337D-72 -72.606710 -167.183129 Total V=0 0.127597D+17 16.105839 37.085065 Vib (Bot) 0.520508D-86 -86.283573 -198.675269 Vib (Bot) 1 0.311675D+01 0.493702 1.136792 Vib (Bot) 2 0.187266D+01 0.272459 0.627360 Vib (Bot) 3 0.154350D+01 0.188507 0.434054 Vib (Bot) 4 0.124251D+01 0.094299 0.217132 Vib (Bot) 5 0.120780D+01 0.081997 0.188804 Vib (Bot) 6 0.844024D+00 -0.073645 -0.169574 Vib (Bot) 7 0.730153D+00 -0.136586 -0.314501 Vib (Bot) 8 0.458049D+00 -0.339088 -0.780778 Vib (Bot) 9 0.303581D+00 -0.517726 -1.192108 Vib (Bot) 10 0.286248D+00 -0.543258 -1.250898 Vib (Bot) 11 0.260891D+00 -0.583541 -1.343653 Vib (Bot) 12 0.250986D+00 -0.600350 -1.382358 Vib (V=0) 0.268520D+03 2.428976 5.592925 Vib (V=0) 1 0.365660D+01 0.563078 1.296535 Vib (V=0) 2 0.243826D+01 0.387080 0.891285 Vib (V=0) 3 0.212247D+01 0.326841 0.752579 Vib (V=0) 4 0.183934D+01 0.264662 0.609406 Vib (V=0) 5 0.180721D+01 0.257008 0.591783 Vib (V=0) 6 0.148101D+01 0.170557 0.392723 Vib (V=0) 7 0.138494D+01 0.141432 0.325659 Vib (V=0) 8 0.117809D+01 0.071179 0.163897 Vib (V=0) 9 0.108495D+01 0.035408 0.081530 Vib (V=0) 10 0.107614D+01 0.031869 0.073381 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105946D+01 0.025084 0.057758 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644589D+06 5.809283 13.376369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004404 0.000001490 -0.000003271 2 6 -0.000015819 0.000028075 0.000048218 3 1 0.000001294 0.000000670 0.000000729 4 1 0.000001440 0.000000859 -0.000000659 5 6 0.000001916 0.000003988 0.000002175 6 1 -0.000001137 -0.000000214 0.000000188 7 6 0.000017281 -0.000028582 -0.000051565 8 1 0.000002590 -0.000001098 -0.000000791 9 6 0.000001258 -0.000004895 0.000000038 10 6 0.000000764 0.000001517 -0.000003360 11 1 -0.000000250 -0.000001044 0.000000579 12 1 0.000000798 -0.000000177 -0.000001759 13 1 0.000000043 -0.000000084 -0.000003339 14 1 -0.000003752 0.000001676 -0.000000465 15 6 -0.000002407 -0.000034823 0.000009341 16 6 -0.000006898 -0.000001141 0.000000318 17 1 -0.000001383 -0.000000915 -0.000000330 18 1 0.000001522 -0.000000143 0.000001957 19 8 -0.000015925 0.000017144 0.000018081 20 8 0.000007704 0.000021976 -0.000009517 21 6 0.000006399 -0.000001402 -0.000010860 22 1 0.000001354 0.000003681 0.000001038 23 1 -0.000001196 -0.000006556 0.000003254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051565 RMS 0.000012269 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053456 RMS 0.000005728 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 --- -0.03069 0.00063 0.00199 0.00348 0.00458 Eigenvalues --- 0.01306 0.01322 0.01421 0.01616 0.01933 Eigenvalues --- 0.02124 0.02344 0.02520 0.02918 0.02963 Eigenvalues --- 0.03461 0.03960 0.04147 0.04427 0.04586 Eigenvalues --- 0.04933 0.05190 0.05339 0.05379 0.07061 Eigenvalues --- 0.07243 0.08107 0.08282 0.08309 0.09003 Eigenvalues --- 0.09824 0.10302 0.10534 0.11528 0.11667 Eigenvalues --- 0.11768 0.13194 0.14208 0.18121 0.19392 Eigenvalues --- 0.24391 0.25447 0.26693 0.27826 0.28228 Eigenvalues --- 0.31135 0.31985 0.32367 0.32921 0.33151 Eigenvalues --- 0.33165 0.33535 0.34474 0.35340 0.35347 Eigenvalues --- 0.35767 0.35906 0.36978 0.36985 0.40510 Eigenvalues --- 0.42300 0.43280 0.44129 Eigenvectors required to have negative eigenvalues: R11 R8 D67 D69 D73 1 -0.56962 -0.56943 0.17250 -0.17241 -0.15232 D76 D12 D6 D17 D35 1 0.15228 0.12042 -0.12038 0.11463 -0.11462 Angle between quadratic step and forces= 84.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056238 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66573 0.00000 0.00000 -0.00001 -0.00001 2.66572 R2 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R3 2.61366 0.00000 0.00000 0.00001 0.00001 2.61367 R4 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R5 2.61355 0.00005 0.00000 0.00012 0.00012 2.61366 R6 2.05652 0.00000 0.00000 0.00000 0.00000 2.05651 R7 2.86171 0.00001 0.00000 0.00001 0.00001 2.86172 R8 4.34189 0.00001 0.00000 -0.00032 -0.00032 4.34156 R9 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R10 2.86173 0.00000 0.00000 -0.00001 -0.00001 2.86172 R11 4.34121 0.00000 0.00000 0.00036 0.00036 4.34157 R12 2.94252 0.00000 0.00000 -0.00001 -0.00001 2.94251 R13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R14 2.07397 0.00000 0.00000 -0.00001 -0.00001 2.07396 R15 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R16 2.07395 0.00000 0.00000 0.00001 0.00001 2.07396 R17 2.61519 -0.00001 0.00000 -0.00002 -0.00002 2.61517 R18 2.04264 0.00000 0.00000 0.00001 0.00001 2.04265 R19 2.63197 0.00002 0.00000 0.00011 0.00011 2.63208 R20 2.04265 0.00000 0.00000 -0.00001 -0.00001 2.04265 R21 2.63217 -0.00002 0.00000 -0.00008 -0.00008 2.63208 R22 2.68511 -0.00001 0.00000 -0.00003 -0.00003 2.68508 R23 2.68510 -0.00001 0.00000 -0.00002 -0.00002 2.68508 R24 2.06703 0.00000 0.00000 -0.00001 -0.00001 2.06702 R25 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A1 2.09084 0.00000 0.00000 0.00001 0.00001 2.09085 A2 2.06882 0.00000 0.00000 -0.00003 -0.00003 2.06879 A3 2.09653 0.00000 0.00000 0.00003 0.00003 2.09656 A4 2.09084 0.00000 0.00000 0.00001 0.00001 2.09085 A5 2.06876 -0.00001 0.00000 0.00003 0.00003 2.06879 A6 2.09660 0.00000 0.00000 -0.00004 -0.00004 2.09656 A7 2.07651 0.00000 0.00000 0.00001 0.00001 2.07652 A8 2.10521 0.00000 0.00000 -0.00015 -0.00015 2.10505 A9 1.69919 0.00000 0.00000 0.00010 0.00010 1.69929 A10 2.02397 0.00000 0.00000 0.00004 0.00004 2.02401 A11 1.73717 0.00000 0.00000 -0.00009 -0.00009 1.73708 A12 1.64479 0.00000 0.00000 0.00024 0.00024 1.64503 A13 2.07653 0.00000 0.00000 -0.00001 -0.00001 2.07652 A14 2.10491 0.00000 0.00000 0.00014 0.00014 2.10505 A15 1.69943 0.00000 0.00000 -0.00014 -0.00014 1.69929 A16 2.02403 0.00000 0.00000 -0.00003 -0.00003 2.02401 A17 1.73693 0.00000 0.00000 0.00015 0.00015 1.73708 A18 1.64527 0.00000 0.00000 -0.00024 -0.00024 1.64503 A19 1.96912 0.00001 0.00000 0.00003 0.00003 1.96915 A20 1.88525 0.00000 0.00000 -0.00009 -0.00009 1.88515 A21 1.92302 0.00000 0.00000 0.00005 0.00005 1.92307 A22 1.90576 0.00000 0.00000 -0.00001 -0.00001 1.90575 A23 1.93718 0.00000 0.00000 -0.00003 -0.00003 1.93715 A24 1.83805 0.00000 0.00000 0.00004 0.00004 1.83810 A25 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96915 A26 1.88506 0.00000 0.00000 0.00009 0.00009 1.88515 A27 1.92313 0.00000 0.00000 -0.00006 -0.00006 1.92307 A28 1.90574 0.00000 0.00000 0.00001 0.00001 1.90575 A29 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A30 1.83813 0.00000 0.00000 -0.00003 -0.00003 1.83809 A31 1.86844 0.00000 0.00000 0.00011 0.00011 1.86856 A32 1.54488 0.00000 0.00000 0.00017 0.00017 1.54505 A33 1.78668 0.00000 0.00000 -0.00012 -0.00012 1.78655 A34 2.21787 -0.00001 0.00000 -0.00008 -0.00008 2.21779 A35 1.90138 0.00001 0.00000 0.00002 0.00002 1.90140 A36 2.03569 0.00000 0.00000 -0.00004 -0.00004 2.03565 A37 1.86866 0.00000 0.00000 -0.00010 -0.00010 1.86856 A38 1.54534 0.00000 0.00000 -0.00029 -0.00029 1.54505 A39 1.78630 0.00001 0.00000 0.00025 0.00025 1.78655 A40 2.21772 0.00000 0.00000 0.00006 0.00006 2.21779 A41 1.90144 -0.00001 0.00000 -0.00004 -0.00004 1.90140 A42 2.03557 0.00000 0.00000 0.00008 0.00008 2.03565 A43 1.84829 -0.00001 0.00000 -0.00011 -0.00011 1.84818 A44 1.84821 0.00001 0.00000 -0.00002 -0.00002 1.84818 A45 1.87200 0.00000 0.00000 -0.00001 -0.00001 1.87199 A46 1.91298 -0.00001 0.00000 -0.00002 -0.00002 1.91297 A47 1.91832 0.00001 0.00000 0.00007 0.00007 1.91839 A48 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A49 1.91843 -0.00001 0.00000 -0.00004 -0.00004 1.91839 A50 1.92830 0.00000 0.00000 0.00001 0.00001 1.92830 D1 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D2 2.89469 0.00000 0.00000 -0.00020 -0.00020 2.89449 D3 -2.89426 0.00000 0.00000 -0.00023 -0.00023 -2.89448 D4 0.00025 0.00000 0.00000 -0.00024 -0.00024 0.00000 D5 2.98779 0.00000 0.00000 0.00010 0.00010 2.98789 D6 -0.58304 0.00000 0.00000 -0.00016 -0.00016 -0.58320 D7 1.15152 0.00000 0.00000 0.00015 0.00015 1.15166 D8 0.09417 0.00000 0.00000 0.00007 0.00007 0.09424 D9 2.80653 0.00000 0.00000 -0.00020 -0.00020 2.80633 D10 -1.74210 0.00000 0.00000 0.00011 0.00011 -1.74199 D11 -2.98795 0.00000 0.00000 0.00005 0.00005 -2.98789 D12 0.58340 0.00000 0.00000 -0.00020 -0.00020 0.58320 D13 -1.15180 0.00000 0.00000 0.00014 0.00014 -1.15166 D14 -0.09428 0.00000 0.00000 0.00004 0.00004 -0.09424 D15 -2.80612 0.00000 0.00000 -0.00021 -0.00021 -2.80633 D16 1.74186 0.00000 0.00000 0.00013 0.00013 1.74199 D17 0.55156 0.00000 0.00000 0.00105 0.00105 0.55261 D18 -1.55665 0.00000 0.00000 0.00111 0.00111 -1.55555 D19 2.72735 0.00000 0.00000 0.00108 0.00108 2.72843 D20 -3.00697 0.00000 0.00000 0.00079 0.00079 -3.00618 D21 1.16801 0.00000 0.00000 0.00084 0.00084 1.16885 D22 -0.83118 0.00000 0.00000 0.00082 0.00082 -0.83036 D23 -1.21353 0.00000 0.00000 0.00082 0.00082 -1.21271 D24 2.96145 0.00000 0.00000 0.00087 0.00087 2.96232 D25 0.96226 0.00000 0.00000 0.00085 0.00085 0.96311 D26 -0.99673 -0.00001 0.00000 0.00048 0.00048 -0.99624 D27 3.04329 0.00000 0.00000 0.00048 0.00048 3.04378 D28 1.00186 0.00000 0.00000 0.00050 0.00050 1.00236 D29 -3.11083 -0.00001 0.00000 0.00047 0.00047 -3.11036 D30 0.92919 0.00000 0.00000 0.00047 0.00047 0.92966 D31 -1.11225 0.00000 0.00000 0.00049 0.00049 -1.11176 D32 1.12624 0.00000 0.00000 0.00039 0.00039 1.12664 D33 -1.11692 0.00000 0.00000 0.00039 0.00039 -1.11653 D34 3.12483 0.00000 0.00000 0.00041 0.00041 3.12524 D35 -0.55370 0.00000 0.00000 0.00109 0.00109 -0.55261 D36 1.55439 0.00000 0.00000 0.00116 0.00116 1.55554 D37 -2.72956 0.00000 0.00000 0.00113 0.00113 -2.72843 D38 3.00534 0.00000 0.00000 0.00084 0.00084 3.00617 D39 -1.16976 0.00000 0.00000 0.00091 0.00091 -1.16886 D40 0.82947 0.00000 0.00000 0.00088 0.00088 0.83036 D41 1.21191 0.00000 0.00000 0.00079 0.00079 1.21271 D42 -2.96319 0.00000 0.00000 0.00087 0.00087 -2.96232 D43 -0.96395 0.00000 0.00000 0.00084 0.00084 -0.96311 D44 0.99575 0.00000 0.00000 0.00049 0.00049 0.99624 D45 -3.04421 0.00000 0.00000 0.00043 0.00043 -3.04378 D46 -1.00283 0.00000 0.00000 0.00047 0.00047 -1.00236 D47 3.10989 0.00000 0.00000 0.00048 0.00048 3.11036 D48 -0.93007 0.00000 0.00000 0.00041 0.00041 -0.92966 D49 1.11131 0.00000 0.00000 0.00045 0.00045 1.11176 D50 -1.12705 0.00000 0.00000 0.00042 0.00042 -1.12664 D51 1.11617 0.00000 0.00000 0.00036 0.00036 1.11653 D52 -3.12563 0.00000 0.00000 0.00039 0.00039 -3.12524 D53 0.00139 0.00000 0.00000 -0.00139 -0.00139 0.00000 D54 -2.09485 0.00000 0.00000 -0.00151 -0.00151 -2.09636 D55 2.16958 0.00000 0.00000 -0.00147 -0.00147 2.16811 D56 2.09785 0.00000 0.00000 -0.00149 -0.00149 2.09636 D57 0.00161 0.00000 0.00000 -0.00161 -0.00161 0.00000 D58 -2.01714 0.00000 0.00000 -0.00158 -0.00158 -2.01872 D59 -2.16665 0.00000 0.00000 -0.00146 -0.00146 -2.16811 D60 2.02030 0.00000 0.00000 -0.00158 -0.00158 2.01872 D61 0.00155 0.00000 0.00000 -0.00154 -0.00154 0.00000 D62 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D63 -1.77006 0.00000 0.00000 -0.00014 -0.00014 -1.77021 D64 1.92030 0.00000 0.00000 -0.00037 -0.00037 1.91993 D65 1.77052 0.00000 0.00000 -0.00031 -0.00031 1.77021 D66 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D67 -2.59296 0.00000 0.00000 -0.00009 -0.00009 -2.59305 D68 -1.91942 0.00000 0.00000 -0.00051 -0.00051 -1.91993 D69 2.59311 0.00000 0.00000 -0.00007 -0.00007 2.59305 D70 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D71 -2.15982 -0.00001 0.00000 -0.00012 -0.00012 -2.15993 D72 -0.18547 0.00000 0.00000 -0.00003 -0.00003 -0.18550 D73 2.47217 0.00000 0.00000 -0.00023 -0.00023 2.47194 D74 2.15944 0.00000 0.00000 0.00049 0.00049 2.15993 D75 0.18500 0.00000 0.00000 0.00050 0.00050 0.18551 D76 -2.47224 0.00000 0.00000 0.00030 0.00030 -2.47194 D77 0.29826 0.00000 0.00000 0.00034 0.00034 0.29860 D78 2.37385 0.00000 0.00000 0.00032 0.00032 2.37418 D79 -1.78686 0.00000 0.00000 0.00036 0.00036 -1.78650 D80 -0.29806 0.00000 0.00000 -0.00054 -0.00054 -0.29860 D81 -2.37367 0.00000 0.00000 -0.00051 -0.00051 -2.37418 D82 1.78698 0.00000 0.00000 -0.00049 -0.00049 1.78650 Item Value Threshold Converged? 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WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 13 minutes 12.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 26 14:07:17 2018.