Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11324. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp16 15_ex2_endo_optimisationPM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.13622 0.26316 0. C -0.60999 0.26316 0. C -1.4805 2.67129 0. C -2.65396 1.6954 0.00078 H -2.50951 -0.28354 -0.9032 H -2.50955 -0.28453 0.90259 H -3.29167 1.87762 -0.9015 H -3.29007 1.87721 0.90428 C -0.11149 0.99506 -1.24306 H 1.00823 0.98809 -1.25645 C -0.62986 2.42708 -1.24345 H 0.2259 3.14919 -1.25811 H -1.86158 3.72554 0.00003 H -0.22891 -0.79109 0. C -0.62856 2.42754 1.24265 H -1.24253 2.6183 2.15952 C -0.11137 0.9951 1.24298 H -0.4627 0.45626 2.15961 O 1.31848 0.98495 1.26074 O 0.46504 3.34878 1.25906 C 1.16965 3.04984 0.39759 H 2.10031 3.57731 0.42069 H 0.68762 3.06657 -0.55754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(1,6) 1.1198 estimate D2E/DX2 ! ! R5 R(2,9) 1.5262 estimate D2E/DX2 ! ! R6 R(2,14) 1.121 estimate D2E/DX2 ! ! R7 R(2,17) 1.5262 estimate D2E/DX2 ! ! R8 R(3,4) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.5262 estimate D2E/DX2 ! ! R10 R(3,13) 1.121 estimate D2E/DX2 ! ! R11 R(3,15) 1.5262 estimate D2E/DX2 ! ! R12 R(4,7) 1.1198 estimate D2E/DX2 ! ! R13 R(4,8) 1.1198 estimate D2E/DX2 ! ! R14 R(9,10) 1.1198 estimate D2E/DX2 ! ! R15 R(9,11) 1.5229 estimate D2E/DX2 ! ! R16 R(11,12) 1.1198 estimate D2E/DX2 ! ! R17 R(15,16) 1.1198 estimate D2E/DX2 ! ! R18 R(15,17) 1.523 estimate D2E/DX2 ! ! R19 R(15,20) 1.43 estimate D2E/DX2 ! ! R20 R(17,18) 1.1198 estimate D2E/DX2 ! ! R21 R(17,19) 1.43 estimate D2E/DX2 ! ! R22 R(19,21) 2.243 estimate D2E/DX2 ! ! R23 R(20,21) 1.1524 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.474 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.2554 estimate D2E/DX2 ! ! A6 A(5,1,6) 107.4693 estimate D2E/DX2 ! ! A7 A(1,2,9) 109.0637 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.8732 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.0686 estimate D2E/DX2 ! ! A10 A(9,2,14) 109.8745 estimate D2E/DX2 ! ! A11 A(9,2,17) 109.0639 estimate D2E/DX2 ! ! A12 A(14,2,17) 109.8744 estimate D2E/DX2 ! ! A13 A(4,3,11) 109.0642 estimate D2E/DX2 ! ! A14 A(4,3,13) 109.8742 estimate D2E/DX2 ! ! A15 A(4,3,15) 109.0651 estimate D2E/DX2 ! ! A16 A(11,3,13) 109.8752 estimate D2E/DX2 ! ! A17 A(11,3,15) 109.0672 estimate D2E/DX2 ! ! A18 A(13,3,15) 109.8724 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.2561 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.2558 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.4746 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.4724 estimate D2E/DX2 ! ! A24 A(7,4,8) 107.4686 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.4716 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.8738 estimate D2E/DX2 ! ! A27 A(10,9,11) 110.2543 estimate D2E/DX2 ! ! A28 A(3,11,9) 109.8742 estimate D2E/DX2 ! ! A29 A(3,11,12) 109.4759 estimate D2E/DX2 ! ! A30 A(9,11,12) 110.2576 estimate D2E/DX2 ! ! A31 A(3,15,16) 109.4747 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.8738 estimate D2E/DX2 ! ! A33 A(3,15,20) 109.4719 estimate D2E/DX2 ! ! A34 A(16,15,17) 110.2576 estimate D2E/DX2 ! ! A35 A(16,15,20) 107.4666 estimate D2E/DX2 ! ! A36 A(17,15,20) 110.2564 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.8743 estimate D2E/DX2 ! ! A38 A(2,17,18) 109.4742 estimate D2E/DX2 ! ! A39 A(2,17,19) 109.4741 estimate D2E/DX2 ! ! A40 A(15,17,18) 110.2562 estimate D2E/DX2 ! ! A41 A(15,17,19) 110.2578 estimate D2E/DX2 ! ! A42 A(18,17,19) 107.4643 estimate D2E/DX2 ! ! A43 A(17,19,21) 85.5455 estimate D2E/DX2 ! ! A44 A(15,20,21) 106.9718 estimate D2E/DX2 ! ! A45 A(19,21,20) 89.525 estimate D2E/DX2 ! ! A46 A(19,21,22) 112.8178 estimate D2E/DX2 ! ! A47 A(19,21,23) 112.8178 estimate D2E/DX2 ! ! A48 A(20,21,22) 112.8178 estimate D2E/DX2 ! ! A49 A(20,21,23) 112.8178 estimate D2E/DX2 ! ! A50 A(22,21,23) 113.7901 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 61.6752 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -58.8141 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -179.3064 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 179.2401 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 58.7508 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -61.7415 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 120.8008 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.693 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0551 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 118.5613 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.8001 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -118.4515 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0547 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -179.3055 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 59.4798 estimate D2E/DX2 ! ! D21 D(14,2,9,10) -58.817 estimate D2E/DX2 ! ! D22 D(14,2,9,11) 179.9683 estimate D2E/DX2 ! ! D23 D(17,2,9,10) 61.6732 estimate D2E/DX2 ! ! D24 D(17,2,9,11) -59.5415 estimate D2E/DX2 ! ! D25 D(1,2,17,15) -59.5342 estimate D2E/DX2 ! ! D26 D(1,2,17,18) 61.6849 estimate D2E/DX2 ! ! D27 D(1,2,17,19) 179.245 estimate D2E/DX2 ! ! D28 D(9,2,17,15) 59.4841 estimate D2E/DX2 ! ! D29 D(9,2,17,18) -179.2968 estimate D2E/DX2 ! ! D30 D(9,2,17,19) -61.7367 estimate D2E/DX2 ! ! D31 D(14,2,17,15) 179.9743 estimate D2E/DX2 ! ! D32 D(14,2,17,18) -58.8066 estimate D2E/DX2 ! ! D33 D(14,2,17,19) 58.7535 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 59.4794 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -61.7392 estimate D2E/DX2 ! ! D36 D(11,3,4,8) -179.3038 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 179.9705 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 58.7519 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -58.8127 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -59.5413 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 179.24 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 61.6755 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -59.5417 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 179.2366 estimate D2E/DX2 ! ! D45 D(13,3,11,9) 179.9679 estimate D2E/DX2 ! ! D46 D(13,3,11,12) 58.7461 estimate D2E/DX2 ! ! D47 D(15,3,11,9) 59.4778 estimate D2E/DX2 ! ! D48 D(15,3,11,12) -61.744 estimate D2E/DX2 ! ! D49 D(4,3,15,16) -61.737 estimate D2E/DX2 ! ! D50 D(4,3,15,17) 59.4837 estimate D2E/DX2 ! ! D51 D(4,3,15,20) -179.299 estimate D2E/DX2 ! ! D52 D(11,3,15,16) 179.2441 estimate D2E/DX2 ! ! D53 D(11,3,15,17) -59.5352 estimate D2E/DX2 ! ! D54 D(11,3,15,20) 61.6822 estimate D2E/DX2 ! ! D55 D(13,3,15,16) 58.7523 estimate D2E/DX2 ! ! D56 D(13,3,15,17) 179.973 estimate D2E/DX2 ! ! D57 D(13,3,15,20) -58.8097 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.0517 estimate D2E/DX2 ! ! D59 D(2,9,11,12) 120.8031 estimate D2E/DX2 ! ! D60 D(10,9,11,3) -120.6921 estimate D2E/DX2 ! ! D61 D(10,9,11,12) 0.0593 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 0.0447 estimate D2E/DX2 ! ! D63 D(3,15,17,18) -120.7038 estimate D2E/DX2 ! ! D64 D(3,15,17,19) 120.794 estimate D2E/DX2 ! ! D65 D(16,15,17,2) 120.7943 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0458 estimate D2E/DX2 ! ! D67 D(16,15,17,19) -118.4563 estimate D2E/DX2 ! ! D68 D(20,15,17,2) -120.7007 estimate D2E/DX2 ! ! D69 D(20,15,17,18) 118.5509 estimate D2E/DX2 ! ! D70 D(20,15,17,19) 0.0487 estimate D2E/DX2 ! ! D71 D(3,15,20,21) -68.9949 estimate D2E/DX2 ! ! D72 D(16,15,20,21) 172.1915 estimate D2E/DX2 ! ! D73 D(17,15,20,21) 51.9909 estimate D2E/DX2 ! ! D74 D(2,17,19,21) 98.0921 estimate D2E/DX2 ! ! D75 D(15,17,19,21) -22.8966 estimate D2E/DX2 ! ! D76 D(18,17,19,21) -143.095 estimate D2E/DX2 ! ! D77 D(17,19,21,20) 52.6684 estimate D2E/DX2 ! ! D78 D(17,19,21,22) 167.3296 estimate D2E/DX2 ! ! D79 D(17,19,21,23) -61.9929 estimate D2E/DX2 ! ! D80 D(15,20,21,19) -55.952 estimate D2E/DX2 ! ! D81 D(15,20,21,22) -170.6132 estimate D2E/DX2 ! ! D82 D(15,20,21,23) 58.7093 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136223 0.263158 0.000000 2 6 0 -0.609990 0.263158 0.000000 3 6 0 -1.480496 2.671289 0.000000 4 6 0 -2.653961 1.695400 0.000781 5 1 0 -2.509515 -0.283539 -0.903203 6 1 0 -2.509547 -0.284526 0.902587 7 1 0 -3.291668 1.877622 -0.901503 8 1 0 -3.290072 1.877209 0.904278 9 6 0 -0.111493 0.995063 -1.243064 10 1 0 1.008227 0.988093 -1.256450 11 6 0 -0.629857 2.427076 -1.243446 12 1 0 0.225901 3.149189 -1.258114 13 1 0 -1.861584 3.725544 0.000032 14 1 0 -0.228914 -0.791093 0.000002 15 6 0 -0.628565 2.427545 1.242648 16 1 0 -1.242527 2.618305 2.159518 17 6 0 -0.111374 0.995103 1.242975 18 1 0 -0.462697 0.456265 2.159612 19 8 0 1.318480 0.984950 1.260744 20 8 0 0.465035 3.348778 1.259065 21 6 0 1.169646 3.049835 0.397594 22 1 0 2.100313 3.577306 0.420692 23 1 0 0.687624 3.066569 -0.557537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 1.119818 2.173232 3.257369 2.180417 1.805790 7 H 2.180425 3.257391 2.173237 1.119818 2.298344 8 H 2.180424 3.256642 2.173211 1.119821 2.923198 9 C 2.486046 1.526235 2.495819 2.915779 2.738766 10 H 3.462913 2.173206 3.256618 3.936056 3.757172 11 C 2.915105 2.495815 1.526232 2.486051 3.316069 12 H 3.935944 3.257413 2.173253 3.462936 4.403644 13 H 3.473261 3.681658 1.121018 2.179300 4.160336 14 H 2.179283 1.121010 3.681650 3.473255 2.504901 15 C 2.915781 2.495815 1.526228 2.486061 3.936067 16 H 3.317970 3.257351 2.173236 2.739351 4.405249 17 C 2.486110 1.526220 2.495813 2.915169 3.462959 18 H 2.738960 2.173226 3.256712 3.316270 3.757341 19 O 3.747723 2.414426 3.502496 4.227592 4.576601 20 O 4.227628 3.501710 2.414400 3.747676 5.168856 21 C 4.341938 3.330279 2.706406 4.075773 5.132220 22 H 5.395257 4.301895 3.717532 5.130401 6.157056 23 H 4.017969 3.139070 2.273288 3.654861 4.643749 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 C 3.462922 3.317994 3.936067 0.000000 10 H 4.319228 4.405263 4.892305 1.119822 0.000000 11 C 3.935921 2.739354 3.462920 1.522945 2.180404 12 H 4.893026 3.757306 4.319252 2.180440 2.298341 13 H 4.161144 2.504540 2.504911 3.473274 4.160313 14 H 2.504507 4.161155 4.160317 2.179301 2.504934 15 C 3.317991 3.462935 2.738792 2.915156 3.316112 16 H 3.407586 3.757318 2.513422 3.935952 4.403671 17 C 2.739443 3.935975 3.316165 2.486039 2.738737 18 H 2.513658 4.403834 3.404261 3.462925 3.757118 19 O 4.048905 5.169684 4.707647 2.883397 2.536244 20 O 4.709152 4.576589 4.048730 3.483247 3.492235 21 C 4.990936 4.792187 4.639059 2.924921 2.648150 22 H 6.032974 5.806082 5.672780 3.785254 3.272535 23 H 4.856305 4.167334 4.401539 2.323720 2.216152 11 12 13 14 15 11 C 0.000000 12 H 1.119814 0.000000 13 H 2.179314 2.504538 0.000000 14 H 3.473259 4.161194 4.802668 0.000000 15 C 2.486094 2.739469 2.179273 3.473258 0.000000 16 H 3.462961 3.757436 2.504514 4.161119 1.119817 17 C 2.915761 3.318025 3.473248 2.179287 1.522950 18 H 3.936095 4.405322 4.160391 2.504890 2.180431 19 O 3.485213 3.496042 4.383270 2.671746 2.423302 20 O 2.882860 2.536377 2.672129 4.382389 1.430000 21 C 2.513772 1.908375 3.130973 4.106918 2.082048 22 H 3.397972 2.552468 3.986923 4.968419 3.073164 23 H 1.617151 0.843103 2.691392 4.004054 2.319778 16 17 18 19 20 16 H 0.000000 17 C 2.180446 0.000000 18 H 2.298380 1.119820 0.000000 19 O 3.167712 1.430000 2.063991 0.000000 20 O 2.064019 2.423281 3.168328 2.513176 0.000000 21 C 3.018141 2.564685 3.534948 2.242974 1.152378 22 H 3.888159 3.497926 4.397017 2.835007 1.851818 23 H 3.362857 2.858533 3.939521 2.835007 1.851818 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.792617 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156286 0.533597 -0.256526 2 6 0 -0.890867 1.198474 0.278300 3 6 0 -0.469678 -1.299190 -0.097401 4 6 0 -1.905555 -0.951747 -0.480707 5 1 0 -2.992142 0.679721 0.474222 6 1 0 -2.459051 1.024836 -1.216219 7 1 0 -2.614413 -1.561869 0.135137 8 1 0 -2.079702 -1.216552 -1.554741 9 6 0 -0.497492 0.534796 1.595182 10 1 0 0.423619 1.026162 2.000292 11 6 0 -0.247731 -0.950841 1.371877 12 1 0 0.800180 -1.216087 1.664298 13 1 0 -0.285268 -2.392630 -0.261904 14 1 0 -1.075275 2.291913 0.442768 15 6 0 0.488169 -0.476736 -0.954996 16 1 0 0.340586 -0.737217 -2.034050 17 6 0 0.237216 1.008757 -0.732039 18 1 0 -0.038957 1.504476 -1.697434 19 8 0 1.423158 1.643968 -0.247322 20 8 0 1.836969 -0.807610 -0.614172 21 6 0 2.024736 -0.401911 0.447961 22 1 0 3.053535 -0.456096 0.736989 23 1 0 1.350799 -0.808705 1.172687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9170473 1.2672727 1.1137555 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 392.3293196328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.252832684689 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.35654 -1.15188 -1.03731 -0.99605 -0.99330 Alpha occ. eigenvalues -- -0.91296 -0.86558 -0.81819 -0.77185 -0.73628 Alpha occ. eigenvalues -- -0.70659 -0.68618 -0.64564 -0.61294 -0.58857 Alpha occ. eigenvalues -- -0.57337 -0.54296 -0.52031 -0.49896 -0.49074 Alpha occ. eigenvalues -- -0.48917 -0.48578 -0.47507 -0.44742 -0.42412 Alpha occ. eigenvalues -- -0.41621 -0.40193 -0.34466 -0.34235 -0.31603 Alpha virt. eigenvalues -- -0.03516 -0.01744 0.04567 0.10589 0.11494 Alpha virt. eigenvalues -- 0.12286 0.12725 0.13090 0.13680 0.14184 Alpha virt. eigenvalues -- 0.14696 0.15278 0.15783 0.16294 0.17281 Alpha virt. eigenvalues -- 0.17985 0.18330 0.18653 0.19139 0.20690 Alpha virt. eigenvalues -- 0.21002 0.21344 0.21607 0.21752 0.22403 Alpha virt. eigenvalues -- 0.22513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.278682 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.168387 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125347 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258016 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854443 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863875 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869444 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.038691 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834299 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.292333 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841920 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.864686 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842579 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.021161 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838892 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.830704 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876232 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.724486 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.178843 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.912016 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.848069 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.787771 Mulliken charges: 1 1 C -0.278682 2 C -0.168387 3 C -0.125347 4 C -0.258016 5 H 0.145557 6 H 0.136125 7 H 0.150876 8 H 0.130556 9 C -0.038691 10 H 0.165701 11 C -0.292333 12 H 0.158080 13 H 0.135314 14 H 0.157421 15 C -0.021161 16 H 0.161108 17 C 0.169296 18 H 0.123768 19 O -0.724486 20 O -0.178843 21 C 0.087984 22 H 0.151931 23 H 0.212229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003000 2 C -0.010966 3 C 0.009967 4 C 0.023415 9 C 0.127011 11 C -0.134253 15 C 0.139947 17 C 0.293064 19 O -0.724486 20 O -0.178843 21 C 0.452144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2228 Y= -4.5353 Z= -0.0276 Tot= 4.6973 N-N= 3.923293196328D+02 E-N=-7.071558102181D+02 KE=-3.769929246014D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012255596 -0.016176428 0.001734563 2 6 -0.010655866 -0.027781483 -0.048387836 3 6 -0.028697704 0.018218346 -0.040983948 4 6 -0.018538881 0.004717062 0.003815045 5 1 0.001115935 0.001659862 0.006583419 6 1 0.000318588 0.001178735 -0.006969562 7 1 0.002482483 -0.000119985 0.005921239 8 1 0.000784559 -0.000935229 -0.006945800 9 6 -0.013508327 0.124249316 0.056688652 10 1 -0.014718717 -0.018214310 -0.031067193 11 6 0.007269483 -0.142148794 0.019115450 12 1 -0.084955486 0.029282814 -0.158311446 13 1 0.000167462 -0.001870305 -0.000132713 14 1 0.001173566 0.002537511 0.001304535 15 6 -0.070033284 -0.000842321 0.031695791 16 1 0.006588964 0.006148449 0.000628368 17 6 0.076846662 -0.029705084 0.024018436 18 1 0.002089669 0.002097099 -0.000803788 19 8 -0.057368427 0.052841907 -0.028453333 20 8 -0.133468184 0.050027842 0.212382795 21 6 0.218484792 -0.029457189 -0.095373371 22 1 0.028820388 -0.004568825 0.002369803 23 1 0.098057921 -0.021138993 0.051170893 ------------------------------------------------------------------- Cartesian Forces: Max 0.218484792 RMS 0.058741277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.230454708 RMS 0.058219240 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00490 0.00775 0.00844 0.02085 0.02164 Eigenvalues --- 0.02541 0.03005 0.03332 0.03517 0.03869 Eigenvalues --- 0.04534 0.04602 0.04684 0.04958 0.05067 Eigenvalues --- 0.05105 0.05263 0.05570 0.06334 0.06628 Eigenvalues --- 0.07073 0.07627 0.07900 0.07900 0.07940 Eigenvalues --- 0.08278 0.08649 0.09010 0.09018 0.09503 Eigenvalues --- 0.09558 0.10570 0.11288 0.11409 0.11987 Eigenvalues --- 0.12662 0.16736 0.18576 0.20162 0.24721 Eigenvalues --- 0.25918 0.26297 0.27495 0.28013 0.29083 Eigenvalues --- 0.29774 0.29835 0.29922 0.31461 0.31462 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31583 0.37230 0.37230 Eigenvalues --- 0.37260 0.40195 1.20429 RFO step: Lambda=-6.37996627D-01 EMin= 4.90188899D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.12104758 RMS(Int)= 0.00487497 Iteration 2 RMS(Cart)= 0.00669679 RMS(Int)= 0.00048034 Iteration 3 RMS(Cart)= 0.00001615 RMS(Int)= 0.00048003 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00566 0.00000 -0.00301 -0.00285 2.88131 R2 2.87795 -0.03841 0.00000 -0.01778 -0.01802 2.85993 R3 2.11616 -0.00649 0.00000 -0.00316 -0.00316 2.11300 R4 2.11615 -0.00630 0.00000 -0.00306 -0.00306 2.11309 R5 2.88417 0.01107 0.00000 0.00507 0.00520 2.88937 R6 2.11840 -0.00199 0.00000 -0.00097 -0.00097 2.11743 R7 2.88414 0.07381 0.00000 0.03686 0.03733 2.92147 R8 2.88416 -0.00024 0.00000 0.00091 0.00058 2.88474 R9 2.88416 0.06482 0.00000 0.03036 0.03016 2.91432 R10 2.11842 -0.00182 0.00000 -0.00088 -0.00088 2.11753 R11 2.88415 0.18271 0.00000 0.09162 0.09138 2.97554 R12 2.11615 -0.00620 0.00000 -0.00302 -0.00302 2.11313 R13 2.11615 -0.00620 0.00000 -0.00302 -0.00302 2.11314 R14 2.11616 -0.01423 0.00000 -0.00692 -0.00692 2.10924 R15 2.87795 -0.04851 0.00000 -0.02716 -0.02725 2.85070 R16 2.11614 -0.04397 0.00000 -0.02138 -0.02138 2.09477 R17 2.11615 -0.00205 0.00000 -0.00100 -0.00100 2.11515 R18 2.87796 0.08875 0.00000 0.04127 0.04191 2.91987 R19 2.70231 0.16036 0.00000 0.07108 0.07051 2.77282 R20 2.11615 -0.00232 0.00000 -0.00113 -0.00113 2.11502 R21 2.70231 0.01023 0.00000 0.00158 0.00232 2.70462 R22 4.23861 -0.09645 0.00000 -0.06297 -0.06345 4.17516 R23 2.17768 0.23045 0.00000 0.05802 0.05834 2.23602 R24 2.02201 0.02287 0.00000 0.01050 0.01050 2.03250 R25 2.02201 -0.09018 0.00000 -0.04139 -0.04139 1.98061 A1 1.91767 0.00772 0.00000 0.00191 0.00162 1.91929 A2 1.91065 0.00276 0.00000 0.00244 0.00256 1.91321 A3 1.91068 -0.00645 0.00000 -0.00292 -0.00288 1.90781 A4 1.92433 -0.01071 0.00000 -0.00466 -0.00457 1.91975 A5 1.92432 0.00674 0.00000 0.00393 0.00402 1.92834 A6 1.87569 -0.00029 0.00000 -0.00076 -0.00080 1.87489 A7 1.90352 -0.06229 0.00000 -0.03473 -0.03412 1.86940 A8 1.91765 0.00214 0.00000 -0.00142 -0.00179 1.91586 A9 1.90361 -0.03275 0.00000 -0.02165 -0.02132 1.88229 A10 1.91767 0.01110 0.00000 0.00685 0.00627 1.92394 A11 1.90352 0.10532 0.00000 0.06291 0.06262 1.96615 A12 1.91767 -0.02337 0.00000 -0.01186 -0.01249 1.90518 A13 1.90353 -0.06936 0.00000 -0.04057 -0.03967 1.86386 A14 1.91767 0.00134 0.00000 -0.00292 -0.00330 1.91436 A15 1.90355 -0.04556 0.00000 -0.02931 -0.02868 1.87486 A16 1.91768 -0.00606 0.00000 -0.00350 -0.00475 1.91293 A17 1.90358 0.12279 0.00000 0.07512 0.07416 1.97774 A18 1.91763 -0.00304 0.00000 0.00126 0.00075 1.91839 A19 1.91766 0.01507 0.00000 0.00734 0.00653 1.92419 A20 1.92433 -0.01225 0.00000 -0.00604 -0.00575 1.91858 A21 1.92433 0.00408 0.00000 0.00226 0.00242 1.92675 A22 1.91069 -0.00958 0.00000 -0.00567 -0.00545 1.90524 A23 1.91065 0.00120 0.00000 0.00182 0.00207 1.91272 A24 1.87568 0.00105 0.00000 0.00007 -0.00005 1.87563 A25 1.91064 0.04045 0.00000 0.02754 0.02739 1.93803 A26 1.91766 0.04050 0.00000 0.02205 0.02152 1.93917 A27 1.92430 -0.01267 0.00000 -0.00488 -0.00568 1.91862 A28 1.91767 -0.02425 0.00000 -0.01406 -0.01479 1.90288 A29 1.91071 0.06903 0.00000 0.04408 0.04427 1.95499 A30 1.92436 0.00157 0.00000 0.00309 0.00293 1.92729 A31 1.91069 -0.04619 0.00000 -0.02996 -0.02938 1.88132 A32 1.91766 -0.05272 0.00000 -0.02548 -0.02509 1.89257 A33 1.91065 0.18818 0.00000 0.11060 0.11076 2.02140 A34 1.92436 0.05484 0.00000 0.02827 0.02711 1.95146 A35 1.87565 -0.06142 0.00000 -0.03663 -0.03599 1.83965 A36 1.92434 -0.08089 0.00000 -0.04592 -0.04582 1.87852 A37 1.91767 -0.00425 0.00000 -0.00340 -0.00450 1.91317 A38 1.91069 -0.05568 0.00000 -0.03437 -0.03387 1.87682 A39 1.91068 0.10319 0.00000 0.06314 0.06388 1.97457 A40 1.92433 0.03740 0.00000 0.02357 0.02368 1.94802 A41 1.92436 -0.03106 0.00000 -0.01629 -0.01639 1.90798 A42 1.87561 -0.04993 0.00000 -0.03289 -0.03272 1.84288 A43 1.49305 0.16858 0.00000 0.08478 0.08516 1.57822 A44 1.86701 0.14017 0.00000 0.08770 0.08667 1.95368 A45 1.56251 -0.07940 0.00000 -0.03166 -0.03226 1.53025 A46 1.96904 0.02063 0.00000 0.00709 0.00814 1.97718 A47 1.96904 -0.02443 0.00000 -0.01781 -0.01839 1.95065 A48 1.96904 0.08078 0.00000 0.04191 0.04152 2.01056 A49 1.96904 0.01442 0.00000 0.00959 0.00949 1.97853 A50 1.98601 -0.01947 0.00000 -0.01113 -0.01160 1.97441 D1 -1.03920 -0.01996 0.00000 -0.01288 -0.01298 -1.05218 D2 3.14105 0.00390 0.00000 0.00121 0.00114 -3.14100 D3 1.03806 0.05169 0.00000 0.03014 0.03026 1.06832 D4 1.07643 -0.02657 0.00000 -0.01588 -0.01598 1.06046 D5 -1.02650 -0.00270 0.00000 -0.00179 -0.00187 -1.02837 D6 -3.12949 0.04508 0.00000 0.02713 0.02726 -3.10223 D7 3.12833 -0.02907 0.00000 -0.01709 -0.01714 3.11119 D8 1.02539 -0.00521 0.00000 -0.00300 -0.00303 1.02237 D9 -1.07759 0.04257 0.00000 0.02593 0.02610 -1.05149 D10 0.00091 0.01171 0.00000 0.00789 0.00796 0.00888 D11 2.10837 0.00167 0.00000 0.00171 0.00169 2.11006 D12 -2.10649 -0.00210 0.00000 -0.00055 -0.00044 -2.10693 D13 -2.10650 0.01016 0.00000 0.00661 0.00667 -2.09983 D14 0.00096 0.00012 0.00000 0.00043 0.00039 0.00135 D15 2.06928 -0.00365 0.00000 -0.00183 -0.00174 2.06755 D16 2.10836 0.01298 0.00000 0.00800 0.00801 2.11637 D17 -2.06737 0.00294 0.00000 0.00182 0.00174 -2.06563 D18 0.00095 -0.00084 0.00000 -0.00044 -0.00039 0.00056 D19 -3.12947 0.03136 0.00000 0.02202 0.02205 -3.10742 D20 1.03812 -0.00434 0.00000 -0.00342 -0.00354 1.03458 D21 -1.02655 0.00199 0.00000 0.00285 0.00276 -1.02379 D22 3.14104 -0.03371 0.00000 -0.02259 -0.02283 3.11821 D23 1.07640 0.04573 0.00000 0.03169 0.03255 1.10895 D24 -1.03920 0.01003 0.00000 0.00624 0.00696 -1.03223 D25 -1.03907 -0.03571 0.00000 -0.02543 -0.02503 -1.06410 D26 1.07660 -0.02760 0.00000 -0.02031 -0.01990 1.05671 D27 3.12841 -0.06033 0.00000 -0.04334 -0.04368 3.08473 D28 1.03819 -0.06848 0.00000 -0.04323 -0.04304 0.99515 D29 -3.12932 -0.06037 0.00000 -0.03811 -0.03791 3.11595 D30 -1.07751 -0.09310 0.00000 -0.06115 -0.06170 -1.13920 D31 3.14114 -0.00358 0.00000 -0.00291 -0.00271 3.13843 D32 -1.02637 0.00453 0.00000 0.00221 0.00242 -1.02395 D33 1.02544 -0.02820 0.00000 -0.02083 -0.02137 1.00408 D34 1.03811 0.02806 0.00000 0.01849 0.01849 1.05660 D35 -1.07755 0.03979 0.00000 0.02493 0.02496 -1.05259 D36 -3.12944 0.04340 0.00000 0.02709 0.02700 -3.10244 D37 3.14108 -0.02177 0.00000 -0.01287 -0.01286 3.12822 D38 1.02541 -0.01005 0.00000 -0.00644 -0.00638 1.01903 D39 -1.02647 -0.00643 0.00000 -0.00428 -0.00434 -1.03082 D40 -1.03919 -0.05306 0.00000 -0.03138 -0.03124 -1.07044 D41 3.12833 -0.04133 0.00000 -0.02495 -0.02477 3.10356 D42 1.07644 -0.03772 0.00000 -0.02279 -0.02273 1.05371 D43 -1.03920 -0.04834 0.00000 -0.03402 -0.03381 -1.07301 D44 3.12827 -0.07893 0.00000 -0.05703 -0.05648 3.07179 D45 3.14103 -0.00305 0.00000 -0.00301 -0.00340 3.13763 D46 1.02531 -0.03364 0.00000 -0.02602 -0.02607 0.99924 D47 1.03808 -0.07211 0.00000 -0.04921 -0.05032 0.98776 D48 -1.07764 -0.10269 0.00000 -0.07221 -0.07299 -1.15062 D49 -1.07751 0.01500 0.00000 0.01292 0.01249 -1.06503 D50 1.03819 0.02008 0.00000 0.01269 0.01243 1.05062 D51 -3.12936 0.00651 0.00000 0.01021 0.00972 -3.11964 D52 3.12840 0.05359 0.00000 0.03511 0.03539 -3.11940 D53 -1.03909 0.05867 0.00000 0.03489 0.03533 -1.00375 D54 1.07656 0.04510 0.00000 0.03240 0.03262 1.10918 D55 1.02542 -0.01359 0.00000 -0.00815 -0.00849 1.01693 D56 3.14112 -0.00852 0.00000 -0.00838 -0.00855 3.13257 D57 -1.02642 -0.02208 0.00000 -0.01087 -0.01126 -1.03768 D58 0.00090 0.03810 0.00000 0.02726 0.02721 0.02811 D59 2.10841 0.10931 0.00000 0.07498 0.07465 2.18306 D60 -2.10647 -0.03018 0.00000 -0.01807 -0.01777 -2.12424 D61 0.00104 0.04104 0.00000 0.02965 0.02968 0.03071 D62 0.00078 0.00614 0.00000 0.00557 0.00565 0.00643 D63 -2.10668 0.05418 0.00000 0.03541 0.03569 -2.07098 D64 2.10825 0.11183 0.00000 0.07146 0.07175 2.18000 D65 2.10826 -0.05016 0.00000 -0.03001 -0.03000 2.07825 D66 0.00080 -0.00213 0.00000 -0.00017 0.00004 0.00084 D67 -2.06745 0.05553 0.00000 0.03588 0.03609 -2.03136 D68 -2.10662 -0.14207 0.00000 -0.08613 -0.08589 -2.19252 D69 2.06910 -0.09404 0.00000 -0.05629 -0.05585 2.01325 D70 0.00085 -0.03639 0.00000 -0.02024 -0.01980 -0.01895 D71 -1.20419 -0.04158 0.00000 -0.03276 -0.03172 -1.23591 D72 3.00531 -0.05508 0.00000 -0.03703 -0.03564 2.96967 D73 0.90741 -0.03729 0.00000 -0.02239 -0.02286 0.88455 D74 1.71203 0.05631 0.00000 0.04852 0.04960 1.76163 D75 -0.39962 0.01494 0.00000 0.02247 0.02400 -0.37562 D76 -2.49748 0.01802 0.00000 0.02338 0.02396 -2.47352 D77 0.91924 -0.12353 0.00000 -0.07657 -0.07578 0.84346 D78 2.92045 -0.06729 0.00000 -0.04369 -0.04347 2.87699 D79 -1.08198 -0.09844 0.00000 -0.06931 -0.06904 -1.15102 D80 -0.97655 0.05212 0.00000 0.03085 0.03211 -0.94444 D81 -2.97776 0.05101 0.00000 0.02987 0.03115 -2.94662 D82 1.02467 -0.00857 0.00000 -0.00151 -0.00126 1.02341 Item Value Threshold Converged? Maximum Force 0.230455 0.000450 NO RMS Force 0.058219 0.000300 NO Maximum Displacement 0.658672 0.001800 NO RMS Displacement 0.122359 0.001200 NO Predicted change in Energy=-2.825890D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140606 0.247704 0.026840 2 6 0 -0.616958 0.267547 -0.026885 3 6 0 -1.525835 2.663115 -0.060671 4 6 0 -2.676642 1.662952 0.014364 5 1 0 -2.539823 -0.320064 -0.849818 6 1 0 -2.471050 -0.287792 0.951185 7 1 0 -3.347633 1.808574 -0.868237 8 1 0 -3.283522 1.857901 0.933124 9 6 0 -0.221799 0.969534 -1.326448 10 1 0 0.887323 0.989278 -1.450022 11 6 0 -0.769477 2.374350 -1.373264 12 1 0 0.047411 3.102317 -1.550848 13 1 0 -1.933533 3.706617 -0.083458 14 1 0 -0.223702 -0.781638 -0.018114 15 6 0 -0.640922 2.460990 1.225949 16 1 0 -1.282591 2.670644 2.118762 17 6 0 -0.108187 1.010612 1.229713 18 1 0 -0.465695 0.442436 2.125271 19 8 0 1.319260 1.030771 1.331652 20 8 0 0.512621 3.358501 1.355617 21 6 0 1.360760 3.104541 0.570601 22 1 0 2.301168 3.599501 0.736326 23 1 0 1.036178 3.159907 -0.424430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524724 0.000000 3 C 2.493955 2.562410 0.000000 4 C 1.513412 2.488203 1.526537 0.000000 5 H 1.118151 2.172536 3.248119 2.167460 0.000000 6 H 1.118197 2.168566 3.259622 2.173776 1.802605 7 H 2.166654 3.246417 2.168260 1.118221 2.276839 8 H 2.172635 3.249831 2.173813 1.118225 2.911271 9 C 2.456470 1.528986 2.484133 2.881815 2.695083 10 H 3.449552 2.192961 3.248901 3.911536 3.717520 11 C 2.891869 2.504919 1.542194 2.463509 3.266188 12 H 3.927510 3.286301 2.211024 3.455738 4.347173 13 H 3.466861 3.682903 1.120550 2.176774 4.143555 14 H 2.176256 1.120498 3.682891 3.463234 2.503837 15 C 2.930112 2.526136 1.574585 2.499792 3.955869 16 H 3.314056 3.289642 2.192978 2.717961 4.397435 17 C 2.481866 1.545973 2.530925 2.915404 3.465256 18 H 2.691963 2.164542 3.291452 3.291485 3.706018 19 O 3.779736 2.485373 3.563380 4.254661 4.634230 20 O 4.299107 3.569490 2.577739 3.852953 5.264332 21 C 4.551567 3.509544 2.987607 4.322985 5.381455 22 H 5.609569 4.494426 4.019698 5.389809 6.427599 23 H 4.333189 3.355093 2.634964 4.027214 5.007887 6 7 8 9 10 6 H 0.000000 7 H 2.910918 0.000000 8 H 2.294436 1.803176 0.000000 9 C 3.439129 3.268759 3.907557 0.000000 10 H 4.321501 4.352537 4.881581 1.116160 0.000000 11 C 3.922425 2.687386 3.450589 1.508526 2.160857 12 H 4.908733 3.696763 4.337488 2.161387 2.276083 13 H 4.161095 2.493617 2.504727 3.459289 4.148332 14 H 2.496798 4.146185 4.151448 2.185943 2.533946 15 C 3.313709 3.483899 2.726316 2.985772 3.415010 16 H 3.395293 3.732255 2.463740 3.986041 4.502414 17 C 2.710452 3.941084 3.299789 2.559014 2.858754 18 H 2.435808 4.374127 3.371187 3.500240 3.861659 19 O 4.031106 5.217699 4.693461 3.073127 2.815315 20 O 4.728775 4.716923 4.103779 3.666061 3.691236 21 C 5.131816 5.091046 4.822332 3.265202 2.963342 22 H 6.158837 6.139299 5.853260 4.187735 3.686778 23 H 5.106819 4.608782 4.711473 2.682141 2.405333 11 12 13 14 15 11 C 0.000000 12 H 1.108503 0.000000 13 H 2.189420 2.538218 0.000000 14 H 3.477724 4.184243 4.803356 0.000000 15 C 2.603832 2.931844 2.221931 3.498057 0.000000 16 H 3.541937 3.926994 2.519273 4.195919 1.119289 17 C 3.012071 3.482953 3.510661 2.186910 1.545127 18 H 4.008032 4.566410 4.205699 2.480124 2.216765 19 O 3.672138 3.770638 4.443349 2.736316 2.428789 20 O 3.171612 2.954588 2.859334 4.423806 1.467311 21 C 2.974845 2.495082 3.412134 4.237864 2.202356 22 H 3.921763 3.249274 4.314651 5.112585 3.192464 23 H 2.185813 1.499932 3.038805 4.157905 2.454567 16 17 18 19 20 16 H 0.000000 17 C 2.219310 0.000000 18 H 2.373241 1.119223 0.000000 19 O 3.174643 1.431225 2.040106 0.000000 20 O 2.068411 2.431838 3.170631 2.463649 0.000000 21 C 3.093925 2.641358 3.583258 2.209399 1.183252 22 H 3.951864 3.570821 4.421736 2.813704 1.908009 23 H 3.476189 2.943676 4.017617 2.774379 1.866043 21 22 23 21 C 0.000000 22 H 1.075554 0.000000 23 H 1.048095 1.772229 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129916 0.615922 -0.356340 2 6 0 -0.891692 1.195274 0.318890 3 6 0 -0.552985 -1.303592 -0.135962 4 6 0 -1.926474 -0.858296 -0.631495 5 1 0 -3.020594 0.762313 0.303602 6 1 0 -2.324434 1.168587 -1.308752 7 1 0 -2.715770 -1.455570 -0.111212 8 1 0 -2.015508 -1.066229 -1.726605 9 6 0 -0.698320 0.435709 1.631699 10 1 0 0.176137 0.833625 2.199854 11 6 0 -0.521098 -1.041666 1.383492 12 1 0 0.418941 -1.401880 1.847552 13 1 0 -0.417904 -2.398631 -0.331605 14 1 0 -1.046061 2.286417 0.521608 15 6 0 0.525910 -0.479205 -0.933263 16 1 0 0.406099 -0.719977 -2.019763 17 6 0 0.300686 1.022927 -0.649905 18 1 0 0.059078 1.587288 -1.585737 19 8 0 1.514298 1.598756 -0.155969 20 8 0 1.925776 -0.785915 -0.618137 21 6 0 2.231844 -0.398857 0.457313 22 1 0 3.285712 -0.425052 0.670603 23 1 0 1.645974 -0.802907 1.226731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006489 1.1695080 1.0523239 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4752876271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999377 -0.022820 0.024543 0.011070 Ang= -4.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.130410407541 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0035 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 -0.011363003 -0.021374783 0.004622916 2 6 -0.002801723 -0.020732320 -0.039330918 3 6 -0.002536265 0.018429698 -0.029728519 4 6 -0.019898005 0.009979642 0.007192738 5 1 0.001304955 0.000473943 0.005533392 6 1 -0.000893188 0.000316277 -0.006096803 7 1 0.001416060 0.000916036 0.004970030 8 1 -0.000245125 -0.000861882 -0.006116270 9 6 -0.005647503 0.130084848 0.054801476 10 1 -0.017305624 -0.020066466 -0.026985957 11 6 0.071167776 -0.102760555 0.060650240 12 1 -0.024796298 0.001255287 -0.027291196 13 1 0.003594145 -0.002907140 0.001388019 14 1 0.001992450 0.003419584 0.000623652 15 6 -0.043699151 -0.000204788 -0.003985558 16 1 0.008971254 0.005244002 -0.001486319 17 6 0.067798806 -0.014738760 0.014875485 18 1 0.000314349 0.004581764 0.000136830 19 8 -0.052877107 0.053844290 -0.036492172 20 8 -0.140305493 0.022215325 0.141877478 21 6 0.136127430 -0.033206787 -0.086459417 22 1 0.019075501 -0.007818525 0.008998982 23 1 0.010605758 -0.026088689 -0.041698108 ------------------------------------------------------------------- Cartesian Forces: Max 0.141877478 RMS 0.043600683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.191295144 RMS 0.020830925 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.22D-01 DEPred=-2.83D-01 R= 4.33D-01 Trust test= 4.33D-01 RLast= 4.17D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.319 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.06634. Iteration 1 RMS(Cart)= 0.12911349 RMS(Int)= 0.00540470 Iteration 2 RMS(Cart)= 0.00728037 RMS(Int)= 0.00105926 Iteration 3 RMS(Cart)= 0.00001926 RMS(Int)= 0.00105907 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00105907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88131 0.01451 -0.00304 0.00000 -0.00270 2.87861 R2 2.85993 0.01000 -0.01922 0.00000 -0.01975 2.84018 R3 2.11300 -0.00504 -0.00337 0.00000 -0.00337 2.10963 R4 2.11309 -0.00493 -0.00327 0.00000 -0.00327 2.10982 R5 2.88937 -0.01349 0.00555 0.00000 0.00588 2.89525 R6 2.11743 -0.00250 -0.00103 0.00000 -0.00103 2.11640 R7 2.92147 0.00432 0.03980 0.00000 0.04086 2.96233 R8 2.88474 0.01153 0.00062 0.00000 -0.00010 2.88464 R9 2.91432 -0.01325 0.03216 0.00000 0.03171 2.94604 R10 2.11753 -0.00404 -0.00094 0.00000 -0.00094 2.11659 R11 2.97554 -0.00552 0.09745 0.00000 0.09682 3.07235 R12 2.11313 -0.00465 -0.00322 0.00000 -0.00322 2.10992 R13 2.11314 -0.00504 -0.00322 0.00000 -0.00322 2.10992 R14 2.10924 -0.01456 -0.00738 0.00000 -0.00738 2.10186 R15 2.85070 -0.08887 -0.02906 0.00000 -0.02918 2.82152 R16 2.09477 -0.01308 -0.02279 0.00000 -0.02279 2.07197 R17 2.11515 -0.00535 -0.00106 0.00000 -0.00106 2.11409 R18 2.91987 0.01527 0.04469 0.00000 0.04596 2.96583 R19 2.77282 0.00926 0.07518 0.00000 0.07389 2.84670 R20 2.11502 -0.00232 -0.00120 0.00000 -0.00120 2.11382 R21 2.70462 -0.03643 0.00247 0.00000 0.00397 2.70859 R22 4.17516 -0.04654 -0.06766 0.00000 -0.06846 4.10670 R23 2.23602 0.19130 0.06221 0.00000 0.06277 2.29879 R24 2.03250 0.01447 0.01119 0.00000 0.01119 2.04369 R25 1.98061 0.03492 -0.04414 0.00000 -0.04414 1.93647 A1 1.91929 -0.00626 0.00173 0.00000 0.00102 1.92031 A2 1.91321 0.00063 0.00273 0.00000 0.00304 1.91625 A3 1.90781 0.00397 -0.00307 0.00000 -0.00296 1.90485 A4 1.91975 -0.00227 -0.00488 0.00000 -0.00468 1.91508 A5 1.92834 0.00677 0.00429 0.00000 0.00450 1.93285 A6 1.87489 -0.00270 -0.00086 0.00000 -0.00096 1.87393 A7 1.86940 0.00208 -0.03638 0.00000 -0.03497 1.83443 A8 1.91586 -0.00587 -0.00191 0.00000 -0.00274 1.91312 A9 1.88229 0.00725 -0.02273 0.00000 -0.02193 1.86036 A10 1.92394 0.00889 0.00668 0.00000 0.00536 1.92930 A11 1.96615 -0.01457 0.06678 0.00000 0.06604 2.03218 A12 1.90518 0.00213 -0.01331 0.00000 -0.01470 1.89048 A13 1.86386 -0.00030 -0.04230 0.00000 -0.04021 1.82365 A14 1.91436 -0.00539 -0.00352 0.00000 -0.00438 1.90999 A15 1.87486 0.00791 -0.03058 0.00000 -0.02913 1.84573 A16 1.91293 0.00919 -0.00506 0.00000 -0.00774 1.90520 A17 1.97774 -0.01148 0.07907 0.00000 0.07678 2.05451 A18 1.91839 -0.00006 0.00080 0.00000 -0.00030 1.91809 A19 1.92419 -0.00574 0.00696 0.00000 0.00514 1.92933 A20 1.91858 -0.00425 -0.00613 0.00000 -0.00547 1.91311 A21 1.92675 0.00860 0.00258 0.00000 0.00294 1.92968 A22 1.90524 0.00199 -0.00582 0.00000 -0.00536 1.89988 A23 1.91272 0.00194 0.00220 0.00000 0.00279 1.91551 A24 1.87563 -0.00247 -0.00005 0.00000 -0.00032 1.87531 A25 1.93803 0.01240 0.02921 0.00000 0.02887 1.96690 A26 1.93917 0.01287 0.02294 0.00000 0.02178 1.96096 A27 1.91862 0.00155 -0.00605 0.00000 -0.00771 1.91092 A28 1.90288 0.01807 -0.01577 0.00000 -0.01748 1.88540 A29 1.95499 0.01070 0.04721 0.00000 0.04772 2.00270 A30 1.92729 -0.00170 0.00312 0.00000 0.00285 1.93014 A31 1.88132 0.00074 -0.03133 0.00000 -0.03019 1.85113 A32 1.89257 -0.00553 -0.02675 0.00000 -0.02587 1.86671 A33 2.02140 0.02005 0.11811 0.00000 0.11827 2.13967 A34 1.95146 0.01181 0.02890 0.00000 0.02639 1.97786 A35 1.83965 -0.01001 -0.03838 0.00000 -0.03694 1.80271 A36 1.87852 -0.01614 -0.04885 0.00000 -0.04846 1.83006 A37 1.91317 -0.00463 -0.00479 0.00000 -0.00719 1.90598 A38 1.87682 0.00348 -0.03612 0.00000 -0.03491 1.84191 A39 1.97457 0.00122 0.06812 0.00000 0.06993 2.04450 A40 1.94802 -0.00415 0.02526 0.00000 0.02547 1.97349 A41 1.90798 0.00434 -0.01747 0.00000 -0.01792 1.89005 A42 1.84288 -0.00024 -0.03490 0.00000 -0.03439 1.80849 A43 1.57822 0.04884 0.09082 0.00000 0.09148 1.66970 A44 1.95368 0.00325 0.09242 0.00000 0.08972 2.04341 A45 1.53025 -0.03397 -0.03440 0.00000 -0.03592 1.49433 A46 1.97718 -0.00160 0.00868 0.00000 0.01105 1.98822 A47 1.95065 -0.02036 -0.01961 0.00000 -0.02077 1.92988 A48 2.01056 0.01979 0.04427 0.00000 0.04338 2.05393 A49 1.97853 0.02631 0.01012 0.00000 0.00989 1.98843 A50 1.97441 0.00138 -0.01237 0.00000 -0.01340 1.96102 D1 -1.05218 0.01522 -0.01384 0.00000 -0.01404 -1.06622 D2 -3.14100 0.00661 0.00121 0.00000 0.00105 -3.13995 D3 1.06832 0.00311 0.03227 0.00000 0.03254 1.10086 D4 1.06046 0.00884 -0.01704 0.00000 -0.01724 1.04321 D5 -1.02837 0.00023 -0.00199 0.00000 -0.00215 -1.03052 D6 -3.10223 -0.00328 0.02907 0.00000 0.02933 -3.07289 D7 3.11119 0.00826 -0.01828 0.00000 -0.01837 3.09282 D8 1.02237 -0.00035 -0.00323 0.00000 -0.00328 1.01908 D9 -1.05149 -0.00386 0.02783 0.00000 0.02821 -1.02329 D10 0.00888 -0.00128 0.00849 0.00000 0.00867 0.01755 D11 2.11006 -0.00519 0.00180 0.00000 0.00178 2.11184 D12 -2.10693 -0.00558 -0.00047 0.00000 -0.00021 -2.10714 D13 -2.09983 0.00339 0.00711 0.00000 0.00724 -2.09259 D14 0.00135 -0.00051 0.00042 0.00000 0.00035 0.00170 D15 2.06755 -0.00090 -0.00185 0.00000 -0.00164 2.06591 D16 2.11637 0.00397 0.00854 0.00000 0.00857 2.12494 D17 -2.06563 0.00006 0.00185 0.00000 0.00167 -2.06396 D18 0.00056 -0.00033 -0.00042 0.00000 -0.00031 0.00025 D19 -3.10742 0.01667 0.02351 0.00000 0.02355 -3.08387 D20 1.03458 -0.00313 -0.00378 0.00000 -0.00404 1.03054 D21 -1.02379 0.01582 0.00294 0.00000 0.00276 -1.02103 D22 3.11821 -0.00398 -0.02434 0.00000 -0.02483 3.09338 D23 1.10895 0.01484 0.03471 0.00000 0.03651 1.14546 D24 -1.03223 -0.00496 0.00742 0.00000 0.00893 -1.02331 D25 -1.06410 -0.00099 -0.02669 0.00000 -0.02593 -1.09003 D26 1.05671 -0.00663 -0.02122 0.00000 -0.02023 1.03647 D27 3.08473 -0.00404 -0.04658 0.00000 -0.04719 3.03754 D28 0.99515 -0.00231 -0.04590 0.00000 -0.04561 0.94954 D29 3.11595 -0.00795 -0.04043 0.00000 -0.03991 3.07605 D30 -1.13920 -0.00537 -0.06579 0.00000 -0.06686 -1.20607 D31 3.13843 0.00066 -0.00290 0.00000 -0.00262 3.13581 D32 -1.02395 -0.00498 0.00258 0.00000 0.00308 -1.02087 D33 1.00408 -0.00239 -0.02278 0.00000 -0.02388 0.98020 D34 1.05660 -0.01638 0.01971 0.00000 0.01971 1.07631 D35 -1.05259 -0.00881 0.02662 0.00000 0.02668 -1.02591 D36 -3.10244 -0.00810 0.02879 0.00000 0.02859 -3.07385 D37 3.12822 -0.00851 -0.01371 0.00000 -0.01365 3.11457 D38 1.01903 -0.00095 -0.00681 0.00000 -0.00668 1.01235 D39 -1.03082 -0.00024 -0.00463 0.00000 -0.00477 -1.03559 D40 -1.07044 -0.00697 -0.03332 0.00000 -0.03296 -1.10340 D41 3.10356 0.00060 -0.02641 0.00000 -0.02599 3.07757 D42 1.05371 0.00131 -0.02424 0.00000 -0.02409 1.02962 D43 -1.07301 0.00076 -0.03605 0.00000 -0.03559 -1.10860 D44 3.07179 -0.01685 -0.06022 0.00000 -0.05900 3.01279 D45 3.13763 0.00240 -0.00363 0.00000 -0.00461 3.13302 D46 0.99924 -0.01521 -0.02780 0.00000 -0.02802 0.97122 D47 0.98776 0.00372 -0.05366 0.00000 -0.05602 0.93174 D48 -1.15062 -0.01389 -0.07783 0.00000 -0.07943 -1.23006 D49 -1.06503 -0.00115 0.01332 0.00000 0.01243 -1.05260 D50 1.05062 0.01028 0.01326 0.00000 0.01266 1.06328 D51 -3.11964 -0.00133 0.01036 0.00000 0.00924 -3.11039 D52 -3.11940 0.00074 0.03774 0.00000 0.03840 -3.08100 D53 -1.00375 0.01218 0.03768 0.00000 0.03863 -0.96513 D54 1.10918 0.00056 0.03478 0.00000 0.03521 1.14439 D55 1.01693 -0.00300 -0.00905 0.00000 -0.00972 1.00721 D56 3.13257 0.00844 -0.00911 0.00000 -0.00949 3.12309 D57 -1.03768 -0.00318 -0.01201 0.00000 -0.01290 -1.05058 D58 0.02811 0.00158 0.02902 0.00000 0.02883 0.05694 D59 2.18306 0.02606 0.07960 0.00000 0.07881 2.26187 D60 -2.12424 -0.02416 -0.01894 0.00000 -0.01828 -2.14252 D61 0.03071 0.00033 0.03164 0.00000 0.03171 0.06242 D62 0.00643 -0.00518 0.00603 0.00000 0.00630 0.01273 D63 -2.07098 -0.00390 0.03806 0.00000 0.03873 -2.03225 D64 2.18000 -0.00383 0.07651 0.00000 0.07727 2.25728 D65 2.07825 -0.00073 -0.03200 0.00000 -0.03197 2.04629 D66 0.00084 0.00055 0.00004 0.00000 0.00046 0.00130 D67 -2.03136 0.00062 0.03849 0.00000 0.03900 -1.99236 D68 -2.19252 -0.01597 -0.09159 0.00000 -0.09102 -2.28354 D69 2.01325 -0.01469 -0.05956 0.00000 -0.05859 1.95466 D70 -0.01895 -0.01462 -0.02111 0.00000 -0.02005 -0.03899 D71 -1.23591 -0.00562 -0.03383 0.00000 -0.03161 -1.26753 D72 2.96967 -0.01118 -0.03800 0.00000 -0.03509 2.93458 D73 0.88455 -0.01168 -0.02438 0.00000 -0.02542 0.85913 D74 1.76163 -0.02219 0.05289 0.00000 0.05534 1.81697 D75 -0.37562 -0.02025 0.02559 0.00000 0.02889 -0.34673 D76 -2.47352 -0.01748 0.02555 0.00000 0.02686 -2.44666 D77 0.84346 -0.01691 -0.08080 0.00000 -0.07893 0.76453 D78 2.87699 -0.01103 -0.04635 0.00000 -0.04590 2.83109 D79 -1.15102 -0.02844 -0.07362 0.00000 -0.07304 -1.22406 D80 -0.94444 0.01162 0.03424 0.00000 0.03691 -0.90753 D81 -2.94662 0.02697 0.03321 0.00000 0.03599 -2.91062 D82 1.02341 -0.02245 -0.00134 0.00000 -0.00088 1.02253 Item Value Threshold Converged? Maximum Force 0.191295 0.000450 NO RMS Force 0.020831 0.000300 NO Maximum Displacement 0.663373 0.001800 NO RMS Displacement 0.130178 0.001200 NO Predicted change in Energy=-1.069139D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138871 0.237811 0.053355 2 6 0 -0.620442 0.277294 -0.061746 3 6 0 -1.568997 2.654435 -0.131856 4 6 0 -2.693530 1.634425 0.026765 5 1 0 -2.566753 -0.353690 -0.791231 6 1 0 -2.420799 -0.281677 1.000535 7 1 0 -3.400605 1.740605 -0.830782 8 1 0 -3.266431 1.846715 0.961293 9 6 0 -0.339676 0.938904 -1.414805 10 1 0 0.745392 0.979189 -1.655876 11 6 0 -0.921858 2.310654 -1.507875 12 1 0 -0.166820 3.027435 -1.851862 13 1 0 -2.004630 3.685274 -0.177795 14 1 0 -0.214733 -0.766421 -0.042954 15 6 0 -0.644953 2.502931 1.197233 16 1 0 -1.311916 2.732078 2.065681 17 6 0 -0.094878 1.033069 1.207088 18 1 0 -0.454914 0.436124 2.081883 19 8 0 1.325032 1.085367 1.395612 20 8 0 0.561791 3.368590 1.449572 21 6 0 1.548374 3.154765 0.770805 22 1 0 2.479741 3.608398 1.081230 23 1 0 1.387220 3.246022 -0.237058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523297 0.000000 3 C 2.489806 2.560366 0.000000 4 C 1.502959 2.479381 1.526485 0.000000 5 H 1.116370 2.172191 3.237145 2.153553 0.000000 6 H 1.116468 2.163834 3.260158 2.166578 1.799143 7 H 2.152222 3.234501 2.162954 1.116519 2.254538 8 H 2.164327 3.242059 2.174551 1.116524 2.898736 9 C 2.425722 1.532098 2.469866 2.846489 2.649436 10 H 3.433669 2.213461 3.238130 3.884173 3.673484 11 C 2.866224 2.513303 1.558976 2.439514 3.212162 12 H 3.911628 3.312637 2.250255 3.442960 4.279792 13 H 3.457810 3.680186 1.120052 2.173111 4.123774 14 H 2.172570 1.119952 3.680243 3.451573 2.502451 15 C 2.944659 2.557164 1.625819 2.514153 3.975875 16 H 3.309785 3.321151 2.213885 2.696457 4.388453 17 C 2.478193 1.567595 2.568000 2.916811 3.467931 18 H 2.643853 2.155869 3.326067 3.266624 3.652184 19 O 3.810331 2.561590 3.629123 4.280659 4.690325 20 O 4.364032 3.638388 2.747942 3.953331 5.353910 21 C 4.755957 3.698208 3.283767 4.567141 5.628808 22 H 5.809385 4.691885 4.332886 5.636594 6.683663 23 H 4.644027 3.588145 3.016663 4.395380 5.375773 6 7 8 9 10 6 H 0.000000 7 H 2.898856 0.000000 8 H 2.290564 1.800221 0.000000 9 C 3.413907 3.217622 3.877610 0.000000 10 H 4.321004 4.295326 4.867946 1.112255 0.000000 11 C 3.906294 2.632033 3.436431 1.493083 2.138791 12 H 4.915975 3.627106 4.349198 2.140762 2.250745 13 H 4.159130 2.481305 2.503990 3.441630 4.131615 14 H 2.488086 4.129846 4.141237 2.192195 2.563301 15 C 3.308529 3.505368 2.712644 3.059758 3.520665 16 H 3.383323 3.706095 2.413228 4.034167 4.599470 17 C 2.679763 3.947322 3.283471 2.634980 2.984212 18 H 2.355686 4.343084 3.339178 3.534528 3.963142 19 O 4.007012 5.264770 4.674378 3.269732 3.107867 20 O 4.735180 4.852930 4.148470 3.862729 3.922595 21 C 5.255116 5.390484 4.992958 3.640284 3.356589 22 H 6.257355 6.459327 6.011356 4.615789 4.172823 23 H 5.336413 5.053915 5.005055 3.113206 2.750185 11 12 13 14 15 11 C 0.000000 12 H 1.096441 0.000000 13 H 2.197974 2.571536 0.000000 14 H 3.480576 4.203307 4.799948 0.000000 15 C 2.726034 3.130607 2.266575 3.523040 0.000000 16 H 3.619399 4.092141 2.534092 4.229615 1.118726 17 C 3.112418 3.652376 3.549542 2.194341 1.569450 18 H 4.076550 4.719347 4.250264 2.453310 2.256194 19 O 3.870411 4.067351 4.507968 2.805257 2.435093 20 O 3.473750 3.398048 3.055345 4.464184 1.506410 21 C 3.465105 3.136318 3.715524 4.375665 2.327533 22 H 4.467491 3.993098 4.658394 5.259565 3.316508 23 H 2.796736 2.251758 3.420687 4.324769 2.595978 16 17 18 19 20 16 H 0.000000 17 C 2.259423 0.000000 18 H 2.450738 1.118586 0.000000 19 O 3.180273 1.433325 2.015115 0.000000 20 O 2.072562 2.438170 3.167470 2.408019 0.000000 21 C 3.168063 2.718862 3.622581 2.173171 1.216467 22 H 4.014192 3.643738 4.435857 2.792468 1.967667 23 H 3.584979 3.029742 4.082459 2.708858 1.881775 21 22 23 21 C 0.000000 22 H 1.081477 0.000000 23 H 1.024738 1.750086 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.083529 0.712182 -0.457381 2 6 0 -0.889928 1.190122 0.359517 3 6 0 -0.646836 -1.301756 -0.176136 4 6 0 -1.932712 -0.747158 -0.783672 5 1 0 -3.025532 0.873913 0.119469 6 1 0 -2.155607 1.320672 -1.390680 7 1 0 -2.800944 -1.315114 -0.371103 8 1 0 -1.925533 -0.903109 -1.889228 9 6 0 -0.920231 0.349556 1.640086 10 1 0 -0.125940 0.639545 2.362664 11 6 0 -0.829157 -1.114334 1.360756 12 1 0 -0.047457 -1.576242 1.975387 13 1 0 -0.567237 -2.395019 -0.406257 14 1 0 -1.010155 2.277291 0.600147 15 6 0 0.566132 -0.494660 -0.897658 16 1 0 0.478315 -0.716318 -1.990684 17 6 0 0.372992 1.024530 -0.554248 18 1 0 0.175159 1.656099 -1.456034 19 8 0 1.615024 1.533559 -0.051590 20 8 0 2.016372 -0.775920 -0.602756 21 6 0 2.444568 -0.405128 0.473791 22 1 0 3.517015 -0.399943 0.613150 23 1 0 1.948955 -0.803023 1.277615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999349 1.0768807 0.9873046 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.3472408458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999302 -0.022402 0.026469 0.013923 Ang= -4.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114858553224 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0031 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 -0.009922336 -0.027200357 0.007778823 2 6 0.003596282 -0.015819020 -0.031709719 3 6 0.008895590 0.018691939 -0.021998565 4 6 -0.021467997 0.015931577 0.010177366 5 1 0.001384837 -0.000915089 0.004514869 6 1 -0.002041939 -0.000636240 -0.004970293 7 1 0.000022838 0.001893420 0.003973550 8 1 -0.001194592 -0.000674865 -0.005095898 9 6 0.000822606 0.127547917 0.050167128 10 1 -0.017707630 -0.023065877 -0.022591499 11 6 0.084218465 -0.088665242 0.075510176 12 1 -0.026457847 0.001602176 -0.019423029 13 1 0.006593984 -0.003339101 0.002756427 14 1 0.002849995 0.004155975 -0.000210729 15 6 -0.020703803 -0.008728597 -0.025042619 16 1 0.011498494 0.004508971 -0.003366052 17 6 0.059513734 0.001076528 0.008592997 18 1 -0.001661025 0.006687584 0.000975354 19 8 -0.046557385 0.049904853 -0.041910214 20 8 -0.128122464 0.010499050 0.083937763 21 6 0.080685426 -0.038432234 -0.039252079 22 1 0.008362308 -0.009690956 0.014252996 23 1 0.007392459 -0.025332411 -0.047066753 ------------------------------------------------------------------- Cartesian Forces: Max 0.128122464 RMS 0.036853943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125778920 RMS 0.017573092 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00794 0.00809 0.01931 0.02117 Eigenvalues --- 0.02611 0.02807 0.03073 0.03498 0.03739 Eigenvalues --- 0.04388 0.04602 0.04724 0.04920 0.04979 Eigenvalues --- 0.05073 0.05429 0.05538 0.06172 0.06440 Eigenvalues --- 0.07067 0.07156 0.07872 0.07929 0.08013 Eigenvalues --- 0.08235 0.08500 0.08815 0.09083 0.09413 Eigenvalues --- 0.09634 0.10464 0.10753 0.11463 0.11927 Eigenvalues --- 0.13447 0.17872 0.18305 0.23271 0.25171 Eigenvalues --- 0.25906 0.26291 0.27404 0.27892 0.29365 Eigenvalues --- 0.29790 0.29860 0.30676 0.31461 0.31469 Eigenvalues --- 0.31543 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.32236 0.35909 0.37227 Eigenvalues --- 0.37612 0.43534 1.13181 RFO step: Lambda=-1.17601368D-01 EMin= 4.93272359D-03 Quartic linear search produced a step of -0.03226. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.04045105 RMS(Int)= 0.00123861 Iteration 2 RMS(Cart)= 0.00140648 RMS(Int)= 0.00051601 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00051600 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87861 0.01693 0.00009 0.02701 0.02702 2.90563 R2 2.84018 0.01733 0.00064 0.02991 0.03032 2.87050 R3 2.10963 -0.00346 0.00011 -0.00519 -0.00508 2.10455 R4 2.10982 -0.00340 0.00011 -0.00510 -0.00499 2.10483 R5 2.89525 -0.01837 -0.00019 -0.02933 -0.02946 2.86579 R6 2.11640 -0.00284 0.00003 -0.00389 -0.00386 2.11255 R7 2.96233 -0.01483 -0.00132 -0.00995 -0.01149 2.95083 R8 2.88464 0.01304 0.00000 0.02033 0.02026 2.90490 R9 2.94604 -0.02868 -0.00102 -0.04200 -0.04260 2.90344 R10 2.11659 -0.00575 0.00003 -0.00763 -0.00760 2.10899 R11 3.07235 -0.04106 -0.00312 -0.04872 -0.05188 3.02047 R12 2.10992 -0.00289 0.00010 -0.00443 -0.00433 2.10559 R13 2.10992 -0.00378 0.00010 -0.00556 -0.00546 2.10446 R14 2.10186 -0.01321 0.00024 -0.01870 -0.01846 2.08340 R15 2.82152 -0.08483 0.00094 -0.13647 -0.13488 2.68663 R16 2.07197 -0.01108 0.00074 -0.01667 -0.01593 2.05604 R17 2.11409 -0.00854 0.00003 -0.01117 -0.01113 2.10296 R18 2.96583 -0.00206 -0.00148 -0.00430 -0.00595 2.95988 R19 2.84670 -0.03199 -0.00238 -0.02584 -0.02829 2.81842 R20 2.11382 -0.00227 0.00004 -0.00318 -0.00314 2.11068 R21 2.70859 -0.04985 -0.00013 -0.06025 -0.06017 2.64842 R22 4.10670 -0.05098 0.00221 -0.16340 -0.16127 3.94542 R23 2.29879 0.12578 -0.00202 0.06473 0.06237 2.36116 R24 2.04369 0.00723 -0.00036 0.01050 0.01014 2.05384 R25 1.93647 0.04287 0.00142 0.04827 0.04970 1.98617 A1 1.92031 -0.00946 -0.00003 -0.01078 -0.01102 1.90929 A2 1.91625 0.00101 -0.00010 -0.00123 -0.00131 1.91494 A3 1.90485 0.00539 0.00010 0.00976 0.00994 1.91479 A4 1.91508 -0.00001 0.00015 -0.00179 -0.00167 1.91341 A5 1.93285 0.00672 -0.00015 0.01134 0.01131 1.94416 A6 1.87393 -0.00344 0.00003 -0.00713 -0.00712 1.86681 A7 1.83443 0.01092 0.00113 0.02312 0.02396 1.85839 A8 1.91312 -0.00752 0.00009 -0.00442 -0.00462 1.90850 A9 1.86036 0.00871 0.00071 0.00536 0.00661 1.86697 A10 1.92930 0.00866 -0.00017 0.01122 0.01113 1.94042 A11 2.03218 -0.02681 -0.00213 -0.04810 -0.05017 1.98201 A12 1.89048 0.00631 0.00047 0.01389 0.01413 1.90462 A13 1.82365 0.00965 0.00130 0.02398 0.02495 1.84860 A14 1.90999 -0.00704 0.00014 -0.00331 -0.00343 1.90656 A15 1.84573 0.00945 0.00094 0.00147 0.00285 1.84858 A16 1.90520 0.01048 0.00025 0.01573 0.01586 1.92106 A17 2.05451 -0.02452 -0.00248 -0.04552 -0.04770 2.00681 A18 1.91809 0.00251 0.00001 0.00934 0.00913 1.92721 A19 1.92933 -0.00782 -0.00017 -0.00960 -0.00996 1.91936 A20 1.91311 -0.00225 0.00018 -0.00294 -0.00278 1.91033 A21 1.92968 0.00826 -0.00009 0.01260 0.01261 1.94230 A22 1.89988 0.00241 0.00017 -0.00098 -0.00079 1.89908 A23 1.91551 0.00251 -0.00009 0.00739 0.00738 1.92289 A24 1.87531 -0.00303 0.00001 -0.00657 -0.00657 1.86874 A25 1.96690 0.00937 -0.00093 0.03899 0.03641 2.00331 A26 1.96096 0.00923 -0.00070 0.02138 0.02050 1.98145 A27 1.91092 0.00307 0.00025 0.02282 0.02118 1.93210 A28 1.88540 0.02052 0.00056 0.03405 0.03476 1.92016 A29 2.00270 0.00554 -0.00154 0.03547 0.03204 2.03474 A30 1.93014 -0.00053 -0.00009 0.01715 0.01473 1.94487 A31 1.85113 0.00470 0.00097 0.01081 0.01159 1.86271 A32 1.86671 0.00427 0.00083 0.01279 0.01323 1.87993 A33 2.13967 -0.00330 -0.00381 -0.00756 -0.01137 2.12830 A34 1.97786 0.00536 -0.00085 0.01568 0.01473 1.99259 A35 1.80271 -0.00461 0.00119 -0.00454 -0.00333 1.79938 A36 1.83006 -0.00584 0.00156 -0.02525 -0.02360 1.80646 A37 1.90598 -0.00414 0.00023 -0.00811 -0.00804 1.89794 A38 1.84191 0.00910 0.00113 0.01512 0.01628 1.85819 A39 2.04450 -0.01399 -0.00226 -0.00727 -0.00986 2.03464 A40 1.97349 -0.00753 -0.00082 -0.00934 -0.01003 1.96346 A41 1.89005 0.01187 0.00058 -0.00030 0.00046 1.89051 A42 1.80849 0.00417 0.00111 0.01039 0.01153 1.82002 A43 1.66970 0.01836 -0.00295 0.03517 0.03254 1.70224 A44 2.04341 -0.02132 -0.00289 -0.01311 -0.01593 2.02748 A45 1.49433 -0.00983 0.00116 0.00751 0.00836 1.50268 A46 1.98822 -0.00884 -0.00036 -0.03714 -0.03807 1.95016 A47 1.92988 -0.02128 0.00067 -0.06101 -0.06081 1.86907 A48 2.05393 0.00109 -0.00140 -0.00142 -0.00384 2.05010 A49 1.98843 0.02408 -0.00032 0.06554 0.06471 2.05313 A50 1.96102 0.00708 0.00043 0.01316 0.01068 1.97169 D1 -1.06622 0.01818 0.00045 0.03915 0.03965 -1.02657 D2 -3.13995 0.00573 -0.00003 0.01536 0.01533 -3.12462 D3 1.10086 -0.00265 -0.00105 -0.00171 -0.00265 1.09821 D4 1.04321 0.01279 0.00056 0.02928 0.02984 1.07305 D5 -1.03052 0.00034 0.00007 0.00549 0.00552 -1.02500 D6 -3.07289 -0.00804 -0.00095 -0.01158 -0.01246 -3.08535 D7 3.09282 0.01237 0.00059 0.02566 0.02628 3.11909 D8 1.01908 -0.00008 0.00011 0.00187 0.00196 1.02104 D9 -1.02329 -0.00845 -0.00091 -0.01520 -0.01602 -1.03931 D10 0.01755 -0.00164 -0.00028 -0.00114 -0.00142 0.01613 D11 2.11184 -0.00501 -0.00006 -0.01025 -0.01032 2.10152 D12 -2.10714 -0.00511 0.00001 -0.01249 -0.01248 -2.11962 D13 -2.09259 0.00312 -0.00023 0.00838 0.00816 -2.08443 D14 0.00170 -0.00024 -0.00001 -0.00073 -0.00074 0.00096 D15 2.06591 -0.00034 0.00005 -0.00297 -0.00290 2.06301 D16 2.12494 0.00325 -0.00028 0.01134 0.01106 2.13600 D17 -2.06396 -0.00011 -0.00005 0.00224 0.00216 -2.06180 D18 0.00025 -0.00021 0.00001 -0.00001 0.00000 0.00026 D19 -3.08387 0.01609 -0.00076 0.06370 0.06319 -3.02068 D20 1.03054 -0.00261 0.00013 -0.01412 -0.01482 1.01572 D21 -1.02103 0.01782 -0.00009 0.07734 0.07767 -0.94336 D22 3.09338 -0.00088 0.00080 -0.00049 -0.00034 3.09304 D23 1.14546 0.01268 -0.00118 0.06794 0.06709 1.21255 D24 -1.02331 -0.00602 -0.00029 -0.00988 -0.01093 -1.03423 D25 -1.09003 -0.00057 0.00084 0.00185 0.00257 -1.08746 D26 1.03647 -0.00649 0.00065 -0.00486 -0.00433 1.03214 D27 3.03754 -0.00256 0.00152 0.01463 0.01592 3.05347 D28 0.94954 0.00366 0.00147 0.00663 0.00797 0.95751 D29 3.07605 -0.00226 0.00129 -0.00009 0.00106 3.07711 D30 -1.20607 0.00167 0.00216 0.01940 0.02132 -1.18475 D31 3.13581 0.00036 0.00008 -0.00294 -0.00297 3.13284 D32 -1.02087 -0.00555 -0.00010 -0.00965 -0.00987 -1.03075 D33 0.98020 -0.00162 0.00077 0.00984 0.01038 0.99058 D34 1.07631 -0.01978 -0.00064 -0.04241 -0.04298 1.03333 D35 -1.02591 -0.01372 -0.00086 -0.03225 -0.03301 -1.05891 D36 -3.07385 -0.01290 -0.00092 -0.02798 -0.02882 -3.10268 D37 3.11457 -0.00586 0.00044 -0.01312 -0.01270 3.10187 D38 1.01235 0.00021 0.00022 -0.00296 -0.00273 1.00963 D39 -1.03559 0.00103 0.00015 0.00131 0.00146 -1.03413 D40 -1.10340 -0.00127 0.00106 -0.00301 -0.00213 -1.10553 D41 3.07757 0.00479 0.00084 0.00715 0.00785 3.08542 D42 1.02962 0.00561 0.00078 0.01142 0.01203 1.04165 D43 -1.10860 0.00324 0.00115 0.01583 0.01796 -1.09064 D44 3.01279 -0.01582 0.00190 -0.05776 -0.05617 2.95662 D45 3.13302 0.00147 0.00015 -0.00019 0.00063 3.13365 D46 0.97122 -0.01760 0.00090 -0.07378 -0.07350 0.89772 D47 0.93174 0.00845 0.00181 0.00963 0.01235 0.94409 D48 -1.23006 -0.01062 0.00256 -0.06396 -0.06178 -1.29184 D49 -1.05260 -0.00118 -0.00040 -0.01141 -0.01178 -1.06438 D50 1.06328 0.00980 -0.00041 0.01932 0.01920 1.08248 D51 -3.11039 0.00316 -0.00030 -0.00968 -0.00976 -3.12015 D52 -3.08100 -0.00620 -0.00124 -0.01676 -0.01811 -3.09911 D53 -0.96513 0.00479 -0.00125 0.01396 0.01287 -0.95225 D54 1.14439 -0.00185 -0.00114 -0.01503 -0.01609 1.12830 D55 1.00721 -0.00292 0.00031 -0.00971 -0.00950 0.99771 D56 3.12309 0.00806 0.00031 0.02102 0.02148 -3.13862 D57 -1.05058 0.00142 0.00042 -0.00798 -0.00747 -1.05806 D58 0.05694 -0.00044 -0.00093 -0.00182 -0.00279 0.05415 D59 2.26187 0.02070 -0.00254 0.07879 0.07678 2.33865 D60 -2.14252 -0.02186 0.00059 -0.08605 -0.08601 -2.22852 D61 0.06242 -0.00072 -0.00102 -0.00544 -0.00644 0.05598 D62 0.01273 -0.00526 -0.00020 -0.01257 -0.01296 -0.00023 D63 -2.03225 -0.00929 -0.00125 -0.02039 -0.02187 -2.05412 D64 2.25728 -0.01751 -0.00249 -0.02771 -0.03063 2.22664 D65 2.04629 0.00617 0.00103 0.01747 0.01861 2.06490 D66 0.00130 0.00214 -0.00001 0.00965 0.00970 0.01100 D67 -1.99236 -0.00609 -0.00126 0.00233 0.00094 -1.99142 D68 -2.28354 -0.00015 0.00294 0.00487 0.00773 -2.27581 D69 1.95466 -0.00418 0.00189 -0.00294 -0.00119 1.95348 D70 -0.03899 -0.01241 0.00065 -0.01026 -0.00995 -0.04894 D71 -1.26753 -0.00638 0.00102 -0.01138 -0.01070 -1.27822 D72 2.93458 -0.00663 0.00113 -0.01721 -0.01624 2.91834 D73 0.85913 -0.00818 0.00082 -0.02222 -0.02154 0.83759 D74 1.81697 -0.02125 -0.00179 -0.02754 -0.02950 1.78747 D75 -0.34673 -0.01524 -0.00093 -0.01094 -0.01191 -0.35865 D76 -2.44666 -0.01435 -0.00087 -0.00546 -0.00660 -2.45327 D77 0.76453 0.00119 0.00255 -0.00097 0.00148 0.76600 D78 2.83109 -0.00351 0.00148 -0.00475 -0.00453 2.82656 D79 -1.22406 -0.01915 0.00236 -0.06896 -0.06486 -1.28892 D80 -0.90753 0.00372 -0.00119 0.00460 0.00349 -0.90404 D81 -2.91062 0.01896 -0.00116 0.04311 0.04289 -2.86774 D82 1.02253 -0.02196 0.00003 -0.05345 -0.05447 0.96806 Item Value Threshold Converged? Maximum Force 0.125779 0.000450 NO RMS Force 0.017573 0.000300 NO Maximum Displacement 0.241990 0.001800 NO RMS Displacement 0.040881 0.001200 NO Predicted change in Energy=-5.833975D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139272 0.225177 0.056185 2 6 0 -0.607416 0.295971 -0.056060 3 6 0 -1.577939 2.658420 -0.116010 4 6 0 -2.712205 1.631813 0.034059 5 1 0 -2.551854 -0.360311 -0.796612 6 1 0 -2.423073 -0.314475 0.988301 7 1 0 -3.407518 1.735748 -0.830374 8 1 0 -3.301743 1.842734 0.955004 9 6 0 -0.304140 1.011701 -1.358196 10 1 0 0.762484 1.032926 -1.636299 11 6 0 -0.869573 2.313857 -1.435146 12 1 0 -0.147788 3.039541 -1.804164 13 1 0 -2.015061 3.683729 -0.172513 14 1 0 -0.187863 -0.740223 -0.057544 15 6 0 -0.674922 2.508566 1.194286 16 1 0 -1.329063 2.745398 2.062856 17 6 0 -0.092413 1.054673 1.207851 18 1 0 -0.435110 0.465184 2.092488 19 8 0 1.297618 1.138527 1.365765 20 8 0 0.522699 3.365757 1.429504 21 6 0 1.526622 3.113847 0.729607 22 1 0 2.477786 3.531771 1.048757 23 1 0 1.406488 3.117966 -0.314532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537594 0.000000 3 C 2.503082 2.554736 0.000000 4 C 1.519001 2.494540 1.537206 0.000000 5 H 1.113680 2.181734 3.244144 2.164321 0.000000 6 H 1.113826 2.181730 3.282051 2.186826 1.790140 7 H 2.162465 3.242389 2.170022 1.114229 2.264236 8 H 2.185338 3.267128 2.187216 1.113635 2.912713 9 C 2.446795 1.516510 2.424309 2.849857 2.692585 10 H 3.455018 2.217405 3.229721 3.901567 3.692021 11 C 2.863353 2.458144 1.536433 2.453373 3.223193 12 H 3.917595 3.285468 2.245094 3.454996 4.284120 13 H 3.468330 3.670413 1.116031 2.176934 4.126973 14 H 2.180121 1.117911 3.672398 3.465147 2.505795 15 C 2.941677 2.542341 1.598366 2.503067 3.964468 16 H 3.321850 3.318174 2.194758 2.696140 4.395135 17 C 2.490790 1.561514 2.555661 2.928171 3.474033 18 H 2.666140 2.162078 3.315691 3.283795 3.675452 19 O 3.789647 2.522031 3.574152 4.253875 4.662706 20 O 4.339970 3.592721 2.702151 3.926631 5.319027 21 C 4.715580 3.621025 3.249736 4.543992 5.570735 22 H 5.765067 4.605377 4.309099 5.619204 6.622006 23 H 4.591087 3.476532 3.026120 4.392471 5.291435 6 7 8 9 10 6 H 0.000000 7 H 2.912065 0.000000 8 H 2.329532 1.791705 0.000000 9 C 3.428508 3.230138 3.876484 0.000000 10 H 4.341865 4.304926 4.887595 1.102488 0.000000 11 C 3.898024 2.672288 3.442415 1.421705 2.084433 12 H 4.921809 3.643347 4.358071 2.082178 2.209814 13 H 4.183252 2.483213 2.513187 3.387156 4.109037 14 H 2.504240 4.134474 4.170511 2.185053 2.557281 15 C 3.326864 3.487632 2.720437 2.982155 3.500838 16 H 3.422623 3.702722 2.435900 3.969858 4.581581 17 C 2.711964 3.950714 3.314328 2.575125 2.969934 18 H 2.403975 4.358057 3.377736 3.496148 3.957324 19 O 4.012136 5.226663 4.671055 3.162542 3.051214 20 O 4.734589 4.817736 4.143803 3.741191 3.859890 21 C 5.236450 5.355225 4.997963 3.482762 3.242168 22 H 6.230224 6.433788 6.022009 4.459068 4.049199 23 H 5.305145 5.035005 5.040375 2.907204 2.551314 11 12 13 14 15 11 C 0.000000 12 H 1.088009 0.000000 13 H 2.186992 2.562025 0.000000 14 H 3.419053 4.164001 4.787820 0.000000 15 C 2.643806 3.090389 2.246134 3.515528 0.000000 16 H 3.554346 4.054106 2.519511 4.236507 1.112836 17 C 3.029018 3.607630 3.537501 2.198178 1.566303 18 H 4.006314 4.679077 4.240932 2.477251 2.244924 19 O 3.731383 3.968816 4.451763 2.786066 2.407764 20 O 3.354270 3.318521 3.017911 4.424396 1.491442 21 C 3.326843 3.037954 3.698932 4.291028 2.330040 22 H 4.342568 3.908335 4.658354 5.155533 3.317785 23 H 2.661356 2.154281 3.470915 4.182538 2.642001 16 17 18 19 20 16 H 0.000000 17 C 2.262497 0.000000 18 H 2.449369 1.116925 0.000000 19 O 3.157123 1.401483 1.995962 0.000000 20 O 2.053047 2.401791 3.125742 2.359049 0.000000 21 C 3.173050 2.662741 3.566686 2.087829 1.249470 22 H 4.017323 3.573129 4.356408 2.687175 1.998724 23 H 3.643353 2.970107 4.027714 2.598737 1.970824 21 22 23 21 C 0.000000 22 H 1.086844 0.000000 23 H 1.051036 1.782546 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.101178 0.710761 -0.435436 2 6 0 -0.862708 1.203261 0.331265 3 6 0 -0.650272 -1.303410 -0.113872 4 6 0 -1.965506 -0.776949 -0.710529 5 1 0 -3.016874 0.897241 0.170377 6 1 0 -2.213053 1.290060 -1.380161 7 1 0 -2.816577 -1.320528 -0.239673 8 1 0 -2.004765 -0.991356 -1.802624 9 6 0 -0.799072 0.393019 1.611602 10 1 0 -0.024975 0.718046 2.326172 11 6 0 -0.723564 -1.009661 1.392437 12 1 0 0.040852 -1.468870 2.015781 13 1 0 -0.582655 -2.403921 -0.286585 14 1 0 -0.971450 2.294394 0.548816 15 6 0 0.519920 -0.543568 -0.893655 16 1 0 0.419281 -0.817076 -1.967651 17 6 0 0.368258 0.988451 -0.605169 18 1 0 0.168579 1.580033 -1.531279 19 8 0 1.599380 1.473772 -0.143698 20 8 0 1.959707 -0.810399 -0.610432 21 6 0 2.403440 -0.354379 0.464892 22 1 0 3.482940 -0.301179 0.579253 23 1 0 1.910105 -0.628981 1.351398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9422177 1.1035276 1.0158044 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7651058222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999668 0.022121 -0.013106 0.001535 Ang= 2.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.546884662116E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0015 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 -0.005041722 -0.016177931 0.005162756 2 6 -0.004236613 -0.020857604 -0.024170206 3 6 -0.000490248 0.016996475 -0.016063304 4 6 -0.013880147 0.008753971 0.006891866 5 1 0.001595180 -0.000456907 0.003724349 6 1 -0.000867159 0.001048073 -0.004412900 7 1 0.000310410 0.001533126 0.003391723 8 1 0.000309166 -0.001314711 -0.004333161 9 6 0.008869204 0.084588694 0.040066623 10 1 -0.011357198 -0.024606289 -0.021298560 11 6 0.062435731 -0.053123882 0.057780292 12 1 -0.023351014 0.008220746 -0.019877270 13 1 0.004722957 -0.001238899 0.002337475 14 1 0.002395089 0.003468648 0.000335672 15 6 -0.015769790 -0.004829761 -0.018328740 16 1 0.008966924 0.003705808 -0.000294929 17 6 0.036568335 -0.003054726 0.009573414 18 1 -0.002701409 0.004427354 0.001747468 19 8 -0.018396995 0.051720435 -0.039520261 20 8 -0.087693022 0.018443305 0.051577059 21 6 0.053206264 -0.048149153 -0.023058151 22 1 0.001458882 -0.008120484 0.012280318 23 1 0.002947174 -0.020976290 -0.023511531 ------------------------------------------------------------------- Cartesian Forces: Max 0.087693022 RMS 0.026310902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081985532 RMS 0.011831173 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.02D-02 DEPred=-5.83D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 5.0454D-01 1.1776D+00 Trust test= 1.03D+00 RLast= 3.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Linear search step of 0.584 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.95784. Iteration 1 RMS(Cart)= 0.07291581 RMS(Int)= 0.01160911 Iteration 2 RMS(Cart)= 0.01529239 RMS(Int)= 0.00300533 Iteration 3 RMS(Cart)= 0.00012176 RMS(Int)= 0.00300429 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00300429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90563 0.00861 0.05290 0.00000 0.05241 2.95804 R2 2.87050 0.01099 0.05935 0.00000 0.05787 2.92837 R3 2.10455 -0.00320 -0.00995 0.00000 -0.00995 2.09460 R4 2.10483 -0.00398 -0.00978 0.00000 -0.00978 2.09505 R5 2.86579 -0.00836 -0.05767 0.00000 -0.05691 2.80888 R6 2.11255 -0.00232 -0.00755 0.00000 -0.00755 2.10499 R7 2.95083 -0.00659 -0.02250 0.00000 -0.02393 2.92690 R8 2.90490 0.00848 0.03967 0.00000 0.03922 2.94412 R9 2.90344 -0.01580 -0.08340 0.00000 -0.08056 2.82288 R10 2.10899 -0.00311 -0.01487 0.00000 -0.01487 2.09412 R11 3.02047 -0.02715 -0.10157 0.00000 -0.10190 2.91858 R12 2.10559 -0.00268 -0.00847 0.00000 -0.00847 2.09712 R13 2.10446 -0.00400 -0.01069 0.00000 -0.01069 2.09378 R14 2.08340 -0.00609 -0.03614 0.00000 -0.03614 2.04726 R15 2.68663 -0.04254 -0.26408 0.00000 -0.25981 2.42682 R16 2.05604 -0.00327 -0.03120 0.00000 -0.03120 2.02484 R17 2.10296 -0.00471 -0.02179 0.00000 -0.02179 2.08116 R18 2.95988 0.00469 -0.01164 0.00000 -0.01272 2.94716 R19 2.81842 -0.02439 -0.05538 0.00000 -0.05571 2.76270 R20 2.11068 -0.00012 -0.00614 0.00000 -0.00614 2.10454 R21 2.64842 -0.02581 -0.11781 0.00000 -0.11653 2.53189 R22 3.94542 -0.05250 -0.31575 0.00000 -0.31628 3.62915 R23 2.36116 0.08199 0.12211 0.00000 0.11988 2.48104 R24 2.05384 0.00176 0.01986 0.00000 0.01986 2.07370 R25 1.98617 0.02294 0.09730 0.00000 0.09730 2.08347 A1 1.90929 -0.00411 -0.02157 0.00000 -0.02291 1.88638 A2 1.91494 -0.00040 -0.00256 0.00000 -0.00246 1.91248 A3 1.91479 0.00319 0.01945 0.00000 0.01997 1.93476 A4 1.91341 -0.00039 -0.00327 0.00000 -0.00334 1.91006 A5 1.94416 0.00356 0.02215 0.00000 0.02284 1.96700 A6 1.86681 -0.00179 -0.01393 0.00000 -0.01405 1.85276 A7 1.85839 0.00861 0.04691 0.00000 0.04529 1.90369 A8 1.90850 -0.00429 -0.00904 0.00000 -0.01079 1.89771 A9 1.86697 0.00388 0.01294 0.00000 0.01630 1.88327 A10 1.94042 0.00493 0.02178 0.00000 0.02219 1.96261 A11 1.98201 -0.01836 -0.09823 0.00000 -0.09782 1.88420 A12 1.90462 0.00542 0.02767 0.00000 0.02602 1.93064 A13 1.84860 0.00718 0.04885 0.00000 0.04693 1.89553 A14 1.90656 -0.00377 -0.00671 0.00000 -0.00824 1.89831 A15 1.84858 0.00444 0.00559 0.00000 0.00841 1.85699 A16 1.92106 0.00622 0.03106 0.00000 0.03009 1.95115 A17 2.00681 -0.01590 -0.09339 0.00000 -0.09152 1.91530 A18 1.92721 0.00218 0.01787 0.00000 0.01625 1.94347 A19 1.91936 -0.00358 -0.01951 0.00000 -0.02080 1.89856 A20 1.91033 -0.00194 -0.00544 0.00000 -0.00547 1.90486 A21 1.94230 0.00481 0.02469 0.00000 0.02531 1.96761 A22 1.89908 0.00115 -0.00155 0.00000 -0.00149 1.89759 A23 1.92289 0.00125 0.01445 0.00000 0.01494 1.93783 A24 1.86874 -0.00170 -0.01286 0.00000 -0.01296 1.85578 A25 2.00331 0.00539 0.07128 0.00000 0.06139 2.06470 A26 1.98145 0.00411 0.04013 0.00000 0.03876 2.02022 A27 1.93210 0.00691 0.04147 0.00000 0.03039 1.96249 A28 1.92016 0.01340 0.06806 0.00000 0.06848 1.98864 A29 2.03474 0.00211 0.06272 0.00000 0.05152 2.08626 A30 1.94487 0.00417 0.02884 0.00000 0.01557 1.96044 A31 1.86271 0.00346 0.02268 0.00000 0.02167 1.88438 A32 1.87993 0.00311 0.02590 0.00000 0.02345 1.90339 A33 2.12830 -0.00188 -0.02227 0.00000 -0.02234 2.10596 A34 1.99259 0.00356 0.02884 0.00000 0.02820 2.02079 A35 1.79938 -0.00374 -0.00652 0.00000 -0.00634 1.79304 A36 1.80646 -0.00442 -0.04620 0.00000 -0.04539 1.76108 A37 1.89794 -0.00257 -0.01574 0.00000 -0.01682 1.88112 A38 1.85819 0.00600 0.03187 0.00000 0.03219 1.89038 A39 2.03464 -0.01032 -0.01930 0.00000 -0.02108 2.01356 A40 1.96346 -0.00597 -0.01963 0.00000 -0.01881 1.94465 A41 1.89051 0.00746 0.00090 0.00000 0.00186 1.89238 A42 1.82002 0.00509 0.02257 0.00000 0.02274 1.84276 A43 1.70224 0.01038 0.06371 0.00000 0.06584 1.76808 A44 2.02748 -0.01918 -0.03119 0.00000 -0.03139 1.99609 A45 1.50268 0.00236 0.01636 0.00000 0.01448 1.51716 A46 1.95016 -0.00954 -0.07453 0.00000 -0.07620 1.87396 A47 1.86907 -0.01733 -0.11905 0.00000 -0.11904 1.75003 A48 2.05010 -0.00324 -0.00751 0.00000 -0.01483 2.03527 A49 2.05313 0.01264 0.12669 0.00000 0.12141 2.17454 A50 1.97169 0.00750 0.02091 0.00000 0.00398 1.97567 D1 -1.02657 0.01255 0.07763 0.00000 0.07769 -0.94889 D2 -3.12462 0.00403 0.03001 0.00000 0.02988 -3.09474 D3 1.09821 -0.00229 -0.00519 0.00000 -0.00449 1.09372 D4 1.07305 0.00927 0.05842 0.00000 0.05829 1.13134 D5 -1.02500 0.00075 0.01080 0.00000 0.01048 -1.01452 D6 -3.08535 -0.00557 -0.02440 0.00000 -0.02388 -3.10924 D7 3.11909 0.00873 0.05145 0.00000 0.05147 -3.11262 D8 1.02104 0.00022 0.00383 0.00000 0.00367 1.02471 D9 -1.03931 -0.00610 -0.03137 0.00000 -0.03070 -1.07001 D10 0.01613 -0.00142 -0.00279 0.00000 -0.00278 0.01334 D11 2.10152 -0.00340 -0.02020 0.00000 -0.02023 2.08129 D12 -2.11962 -0.00379 -0.02443 0.00000 -0.02434 -2.14395 D13 -2.08443 0.00186 0.01597 0.00000 0.01602 -2.06841 D14 0.00096 -0.00012 -0.00145 0.00000 -0.00143 -0.00046 D15 2.06301 -0.00051 -0.00567 0.00000 -0.00553 2.05748 D16 2.13600 0.00214 0.02165 0.00000 0.02155 2.15755 D17 -2.06180 0.00016 0.00423 0.00000 0.00410 -2.05769 D18 0.00026 -0.00023 0.00001 0.00000 0.00000 0.00025 D19 -3.02068 0.01449 0.12372 0.00000 0.12493 -2.89575 D20 1.01572 -0.00434 -0.02901 0.00000 -0.03375 0.98198 D21 -0.94336 0.01727 0.15206 0.00000 0.15417 -0.78920 D22 3.09304 -0.00156 -0.00067 0.00000 -0.00451 3.08854 D23 1.21255 0.01446 0.13134 0.00000 0.13286 1.34541 D24 -1.03423 -0.00437 -0.02139 0.00000 -0.02581 -1.06004 D25 -1.08746 0.00129 0.00504 0.00000 0.00444 -1.08302 D26 1.03214 -0.00378 -0.00848 0.00000 -0.00907 1.02307 D27 3.05347 0.00091 0.03118 0.00000 0.02976 3.08322 D28 0.95751 0.00397 0.01560 0.00000 0.01467 0.97218 D29 3.07711 -0.00110 0.00208 0.00000 0.00117 3.07828 D30 -1.18475 0.00360 0.04174 0.00000 0.03999 -1.14476 D31 3.13284 0.00133 -0.00581 0.00000 -0.00652 3.12632 D32 -1.03075 -0.00374 -0.01933 0.00000 -0.02003 -1.05077 D33 0.99058 0.00095 0.02033 0.00000 0.01880 1.00938 D34 1.03333 -0.01345 -0.08415 0.00000 -0.08352 0.94981 D35 -1.05891 -0.00962 -0.06462 0.00000 -0.06379 -1.12271 D36 -3.10268 -0.00896 -0.05643 0.00000 -0.05575 3.12476 D37 3.10187 -0.00409 -0.02487 0.00000 -0.02492 3.07695 D38 1.00963 -0.00026 -0.00534 0.00000 -0.00519 1.00444 D39 -1.03413 0.00040 0.00286 0.00000 0.00286 -1.03128 D40 -1.10553 -0.00100 -0.00417 0.00000 -0.00535 -1.11088 D41 3.08542 0.00282 0.01536 0.00000 0.01437 3.09979 D42 1.04165 0.00348 0.02355 0.00000 0.02242 1.06408 D43 -1.09064 0.00573 0.03516 0.00000 0.04064 -1.04999 D44 2.95662 -0.01429 -0.10997 0.00000 -0.11142 2.84520 D45 3.13365 0.00291 0.00123 0.00000 0.00497 3.13861 D46 0.89772 -0.01711 -0.14390 0.00000 -0.14709 0.75063 D47 0.94409 0.00720 0.02417 0.00000 0.02927 0.97336 D48 -1.29184 -0.01282 -0.12096 0.00000 -0.12279 -1.41463 D49 -1.06438 -0.00245 -0.02306 0.00000 -0.02298 -1.08735 D50 1.08248 0.00554 0.03759 0.00000 0.03920 1.12168 D51 -3.12015 0.00089 -0.01910 0.00000 -0.01784 -3.13799 D52 -3.09911 -0.00548 -0.03545 0.00000 -0.03584 -3.13495 D53 -0.95225 0.00251 0.02520 0.00000 0.02634 -0.92591 D54 1.12830 -0.00214 -0.03149 0.00000 -0.03070 1.09760 D55 0.99771 -0.00324 -0.01859 0.00000 -0.01920 0.97851 D56 -3.13862 0.00476 0.04206 0.00000 0.04297 -3.09564 D57 -1.05806 0.00011 -0.01463 0.00000 -0.01407 -1.07213 D58 0.05415 -0.00056 -0.00546 0.00000 -0.00562 0.04853 D59 2.33865 0.01690 0.15032 0.00000 0.15228 2.49093 D60 -2.22852 -0.01792 -0.16839 0.00000 -0.17052 -2.39904 D61 0.05598 -0.00046 -0.01261 0.00000 -0.01262 0.04336 D62 -0.00023 -0.00418 -0.02537 0.00000 -0.02632 -0.02654 D63 -2.05412 -0.00637 -0.04282 0.00000 -0.04411 -2.09823 D64 2.22664 -0.01379 -0.05997 0.00000 -0.06234 2.16430 D65 2.06490 0.00442 0.03644 0.00000 0.03711 2.10201 D66 0.01100 0.00223 0.01899 0.00000 0.01932 0.03032 D67 -1.99142 -0.00518 0.00184 0.00000 0.00108 -1.99033 D68 -2.27581 -0.00099 0.01513 0.00000 0.01483 -2.26099 D69 1.95348 -0.00318 -0.00232 0.00000 -0.00297 1.95051 D70 -0.04894 -0.01060 -0.01947 0.00000 -0.02120 -0.07014 D71 -1.27822 -0.00892 -0.02094 0.00000 -0.02282 -1.30104 D72 2.91834 -0.00919 -0.03179 0.00000 -0.03247 2.88587 D73 0.83759 -0.00982 -0.04217 0.00000 -0.04339 0.79419 D74 1.78747 -0.01358 -0.05776 0.00000 -0.05859 1.72887 D75 -0.35865 -0.00879 -0.02333 0.00000 -0.02332 -0.38197 D76 -2.45327 -0.00819 -0.01293 0.00000 -0.01449 -2.46776 D77 0.76600 0.00071 0.00289 0.00000 0.00266 0.76867 D78 2.82656 -0.00312 -0.00887 0.00000 -0.01670 2.80986 D79 -1.28892 -0.01182 -0.12699 0.00000 -0.11738 -1.40630 D80 -0.90404 0.00193 0.00684 0.00000 0.00788 -0.89616 D81 -2.86774 0.01196 0.08396 0.00000 0.08821 -2.77952 D82 0.96806 -0.01530 -0.10664 0.00000 -0.11260 0.85547 Item Value Threshold Converged? Maximum Force 0.081986 0.000450 NO RMS Force 0.011831 0.000300 NO Maximum Displacement 0.508520 0.001800 NO RMS Displacement 0.080628 0.001200 NO Predicted change in Energy=-5.942771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136737 0.201155 0.059714 2 6 0 -0.580979 0.337660 -0.046251 3 6 0 -1.592700 2.663982 -0.087058 4 6 0 -2.746569 1.625678 0.046184 5 1 0 -2.519249 -0.372114 -0.808402 6 1 0 -2.421625 -0.377662 0.961334 7 1 0 -3.418667 1.725452 -0.831237 8 1 0 -3.367747 1.834061 0.939677 9 6 0 -0.245289 1.152329 -1.243330 10 1 0 0.779561 1.150999 -1.594555 11 6 0 -0.778408 2.319685 -1.291150 12 1 0 -0.117336 3.052244 -1.708825 13 1 0 -2.032803 3.678066 -0.164269 14 1 0 -0.134369 -0.681997 -0.086764 15 6 0 -0.728708 2.521306 1.185133 16 1 0 -1.357589 2.774512 2.053042 17 6 0 -0.083648 1.101543 1.205977 18 1 0 -0.390700 0.528543 2.110223 19 8 0 1.245314 1.241597 1.302735 20 8 0 0.449666 3.363354 1.384414 21 6 0 1.483967 3.030885 0.647245 22 1 0 2.465880 3.378149 0.992842 23 1 0 1.445478 2.848869 -0.439470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565326 0.000000 3 C 2.526467 2.537128 0.000000 4 C 1.549627 2.521372 1.557961 0.000000 5 H 1.108412 2.200350 3.255259 2.184757 0.000000 6 H 1.108652 2.216955 3.322325 2.226311 1.772435 7 H 2.181884 3.254941 2.183757 1.109746 2.282380 8 H 2.226230 3.313207 2.212181 1.107978 2.939887 9 C 2.486007 1.486396 2.331861 2.853648 2.772000 10 H 3.484768 2.215815 3.192066 3.918028 3.717534 11 C 2.856231 2.348866 1.493804 2.478662 3.241813 12 H 3.915918 3.216843 2.226561 3.468143 4.278572 13 H 3.485668 3.644178 1.108160 2.183128 4.129830 14 H 2.193375 1.113914 3.649974 3.488070 2.510865 15 C 2.938063 2.511263 1.544445 2.484173 3.943614 16 H 3.347028 3.308837 2.155812 2.697511 4.408919 17 C 2.517895 1.548849 2.527923 2.951439 3.487340 18 H 2.713008 2.173252 3.291344 3.318747 3.722939 19 O 3.750452 2.443811 3.465405 4.202567 4.607917 20 O 4.294626 3.501979 2.612587 3.876377 5.251344 21 C 4.632716 3.463870 3.184289 4.498146 5.452068 22 H 5.669929 4.428051 4.260081 5.580048 6.493109 23 H 4.482392 3.250741 3.064131 4.393781 5.121513 6 7 8 9 10 6 H 0.000000 7 H 2.937770 0.000000 8 H 2.405687 1.774972 0.000000 9 C 3.455120 3.250941 3.870403 0.000000 10 H 4.372295 4.305551 4.908062 1.083365 0.000000 11 C 3.879371 2.745104 3.452115 1.284220 1.971078 12 H 4.919731 3.664604 4.366200 1.960289 2.105282 13 H 4.226949 2.485592 2.530045 3.277030 4.042422 14 H 2.534299 4.139645 4.223608 2.171337 2.543340 15 C 3.364530 3.454708 2.738079 2.829351 3.446634 16 H 3.501457 3.696976 2.482894 3.838588 4.528595 17 C 2.777415 3.957506 3.375323 2.455161 2.930965 18 H 2.503159 4.387864 3.455048 3.414172 3.934761 19 O 4.023058 5.151764 4.665099 2.951663 2.935886 20 O 4.734819 4.749298 4.136323 3.503803 3.725265 21 C 5.193312 5.284494 5.005699 3.177038 3.009290 22 H 6.163993 6.378601 6.034752 4.159949 3.807688 23 H 5.227546 5.007539 5.108719 2.526486 2.158802 11 12 13 14 15 11 C 0.000000 12 H 1.071500 0.000000 13 H 2.165310 2.538960 0.000000 14 H 3.297791 4.071354 4.756071 0.000000 15 C 2.484975 3.005107 2.204460 3.497444 0.000000 16 H 3.424316 3.970769 2.487728 4.245291 1.101304 17 C 2.863949 3.507483 3.509309 2.203354 1.559572 18 H 3.863656 4.585729 4.217737 2.521481 2.222868 19 O 3.462075 3.768919 4.339877 2.744895 2.355472 20 O 3.123468 3.160128 2.942807 4.343999 1.461959 21 C 3.062926 2.848805 3.666751 4.116221 2.333436 22 H 4.106381 3.752095 4.654782 4.940813 3.313088 23 H 2.439480 2.023613 3.586326 3.884242 2.733810 16 17 18 19 20 16 H 0.000000 17 C 2.266996 0.000000 18 H 2.445918 1.113674 0.000000 19 O 3.112538 1.339819 1.958832 0.000000 20 O 2.014936 2.330676 3.044530 2.267506 0.000000 21 C 3.180634 2.547932 3.452013 1.920462 1.312910 22 H 4.013392 3.424683 4.186746 2.480055 2.053939 23 H 3.751710 2.845851 3.905943 2.378796 2.140768 21 22 23 21 C 0.000000 22 H 1.097353 0.000000 23 H 1.102524 1.836539 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127797 0.715170 -0.405884 2 6 0 -0.802530 1.230636 0.248489 3 6 0 -0.659109 -1.293225 0.032681 4 6 0 -2.028002 -0.824942 -0.545319 5 1 0 -2.987588 0.971693 0.244911 6 1 0 -2.312447 1.221414 -1.374765 7 1 0 -2.842844 -1.297019 0.041803 8 1 0 -2.157131 -1.169550 -1.590396 9 6 0 -0.573060 0.499095 1.521896 10 1 0 0.165829 0.888453 2.211912 11 6 0 -0.531583 -0.781173 1.430175 12 1 0 0.197180 -1.212853 2.086430 13 1 0 -0.615823 -2.399879 -0.005535 14 1 0 -0.882410 2.331471 0.398774 15 6 0 0.430728 -0.656755 -0.857526 16 1 0 0.305882 -1.047919 -1.879423 17 6 0 0.364933 0.894644 -0.712277 18 1 0 0.165128 1.386679 -1.691179 19 8 0 1.570176 1.335416 -0.327274 20 8 0 1.847393 -0.899652 -0.590343 21 6 0 2.321355 -0.252449 0.448994 22 1 0 3.409344 -0.114853 0.488113 23 1 0 1.844723 -0.229751 1.442910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0403697 1.1590847 1.0696789 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0359245959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998299 0.052491 -0.024659 0.005977 Ang= 6.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.479942011737E-02 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0001 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 0.003116387 0.003780651 0.000760069 2 6 -0.020175084 -0.039103190 -0.007614113 3 6 -0.028561104 0.017529818 -0.005162071 4 6 0.000089121 -0.003342804 0.000780374 5 1 0.001853430 0.000323868 0.002117306 6 1 0.001163499 0.004131375 -0.002896636 7 1 0.000733634 0.000910147 0.002156068 8 1 0.003055731 -0.002359955 -0.002523463 9 6 0.058829523 -0.068496889 0.017047559 10 1 0.004879256 -0.029443233 -0.020958401 11 6 -0.012427470 0.085709120 0.014926221 12 1 -0.016632058 0.025013796 -0.022645897 13 1 0.000920803 0.003136034 0.001092767 14 1 0.001687106 0.001835340 0.001161278 15 6 -0.008368579 0.001393318 0.002209681 16 1 0.003882684 0.002288796 0.006475129 17 6 -0.019895672 -0.016976116 0.015532393 18 1 -0.004268123 -0.000205888 0.003823543 19 8 0.050073724 0.052611033 -0.033238461 20 8 -0.027764234 0.033584381 0.005284237 21 6 0.021706349 -0.066600904 0.003109932 22 1 -0.009451305 -0.003178047 0.007978598 23 1 -0.004447618 -0.002540651 0.010583888 ------------------------------------------------------------------- Cartesian Forces: Max 0.085709120 RMS 0.023092550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.111618912 RMS 0.012684155 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00494 0.00705 0.00821 0.01229 0.01827 Eigenvalues --- 0.02146 0.02658 0.03031 0.03500 0.03676 Eigenvalues --- 0.04345 0.04642 0.04728 0.04864 0.05077 Eigenvalues --- 0.05093 0.05128 0.05549 0.05762 0.06758 Eigenvalues --- 0.07275 0.07395 0.07637 0.07733 0.08000 Eigenvalues --- 0.08459 0.08673 0.09259 0.09373 0.09783 Eigenvalues --- 0.10427 0.10650 0.10760 0.11756 0.12377 Eigenvalues --- 0.13292 0.17437 0.18679 0.23121 0.24213 Eigenvalues --- 0.25647 0.27206 0.27315 0.27607 0.29366 Eigenvalues --- 0.29774 0.30086 0.31226 0.31461 0.31465 Eigenvalues --- 0.31555 0.31572 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31761 0.35560 0.36168 0.37262 Eigenvalues --- 0.41357 0.56020 0.97600 RFO step: Lambda=-7.65465653D-02 EMin= 4.94429518D-03 Quartic linear search produced a step of -0.03659. Iteration 1 RMS(Cart)= 0.05272303 RMS(Int)= 0.01265483 Iteration 2 RMS(Cart)= 0.01544780 RMS(Int)= 0.00111139 Iteration 3 RMS(Cart)= 0.00010651 RMS(Int)= 0.00110948 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00110948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95804 -0.00412 -0.00192 0.00046 -0.00160 2.95644 R2 2.92837 0.00686 -0.00212 0.01487 0.01226 2.94063 R3 2.09460 -0.00247 0.00036 -0.00790 -0.00753 2.08706 R4 2.09505 -0.00481 0.00036 -0.01271 -0.01235 2.08270 R5 2.80888 0.01189 0.00208 0.01664 0.01927 2.82815 R6 2.10499 -0.00105 0.00028 -0.00431 -0.00403 2.10096 R7 2.92690 0.01809 0.00088 0.03544 0.03630 2.96320 R8 2.94412 0.00200 -0.00144 0.00974 0.00810 2.95222 R9 2.82288 0.01075 0.00295 0.00768 0.01104 2.83392 R10 2.09412 0.00243 0.00054 0.00084 0.00138 2.09550 R11 2.91858 0.01213 0.00373 -0.00428 -0.00098 2.91759 R12 2.09712 -0.00207 0.00031 -0.00666 -0.00635 2.09077 R13 2.09378 -0.00419 0.00039 -0.01166 -0.01127 2.08250 R14 2.04726 0.01145 0.00132 0.01275 0.01407 2.06133 R15 2.42682 0.11162 0.00951 0.16384 0.17452 2.60135 R16 2.02484 0.01567 0.00114 0.02172 0.02287 2.04771 R17 2.08116 0.00341 0.00080 0.00085 0.00165 2.08281 R18 2.94716 0.02702 0.00047 0.04893 0.04875 2.99591 R19 2.76270 -0.00282 0.00204 -0.02325 -0.02078 2.74192 R20 2.10454 0.00439 0.00022 0.00728 0.00750 2.11204 R21 2.53189 0.03555 0.00426 0.02876 0.03247 2.56436 R22 3.62915 -0.04650 0.01157 -0.37549 -0.36481 3.26433 R23 2.48104 0.02605 -0.00439 0.04981 0.04662 2.52766 R24 2.07370 -0.00695 -0.00073 -0.00739 -0.00812 2.06558 R25 2.08347 -0.00986 -0.00356 0.00376 0.00020 2.08367 A1 1.88638 0.01097 0.00084 0.02484 0.02569 1.91207 A2 1.91248 -0.00414 0.00009 -0.01106 -0.01105 1.90143 A3 1.93476 -0.00288 -0.00073 -0.00306 -0.00375 1.93101 A4 1.91006 0.00006 0.00012 -0.00100 -0.00092 1.90914 A5 1.96700 -0.00648 -0.00084 -0.00983 -0.01061 1.95639 A6 1.85276 0.00211 0.00051 -0.00096 -0.00051 1.85225 A7 1.90369 0.00556 -0.00166 0.02003 0.01779 1.92147 A8 1.89771 0.00528 0.00039 0.00621 0.00663 1.90434 A9 1.88327 -0.01374 -0.00060 -0.02202 -0.02236 1.86091 A10 1.96261 -0.00709 -0.00081 -0.00152 -0.00245 1.96016 A11 1.88420 0.00359 0.00358 -0.03056 -0.02639 1.85781 A12 1.93064 0.00598 -0.00095 0.02689 0.02566 1.95630 A13 1.89553 0.00378 -0.00172 0.02067 0.01868 1.91421 A14 1.89831 0.00587 0.00030 0.00712 0.00734 1.90565 A15 1.85699 -0.01390 -0.00031 -0.03158 -0.03160 1.82539 A16 1.95115 -0.00654 -0.00110 0.00396 0.00272 1.95387 A17 1.91530 0.00624 0.00335 -0.02469 -0.02130 1.89399 A18 1.94347 0.00421 -0.00059 0.02327 0.02266 1.96612 A19 1.89856 0.00943 0.00076 0.02029 0.02098 1.91954 A20 1.90486 0.00021 0.00020 0.00051 0.00061 1.90547 A21 1.96761 -0.00603 -0.00093 -0.01032 -0.01113 1.95648 A22 1.89759 -0.00279 0.00005 -0.00594 -0.00589 1.89170 A23 1.93783 -0.00261 -0.00055 -0.00284 -0.00335 1.93448 A24 1.85578 0.00157 0.00047 -0.00237 -0.00194 1.85384 A25 2.06470 -0.00012 -0.00225 0.02784 0.01992 2.08462 A26 2.02022 -0.01287 -0.00142 -0.01364 -0.01509 2.00512 A27 1.96249 0.01961 -0.00111 0.09436 0.08898 2.05147 A28 1.98864 -0.00977 -0.00251 0.00231 -0.00125 1.98738 A29 2.08626 -0.00163 -0.00189 0.02583 0.01711 2.10337 A30 1.96044 0.01962 -0.00057 0.09373 0.08815 2.04859 A31 1.88438 -0.00120 -0.00079 0.01044 0.00957 1.89395 A32 1.90339 0.00471 -0.00086 0.02663 0.02591 1.92930 A33 2.10596 0.00315 0.00082 0.00450 0.00457 2.11053 A34 2.02079 -0.00220 -0.00103 0.00643 0.00426 2.02505 A35 1.79304 -0.00203 0.00023 -0.01340 -0.01281 1.78023 A36 1.76108 -0.00295 0.00166 -0.03828 -0.03600 1.72508 A37 1.88112 0.00491 0.00062 0.00404 0.00421 1.88533 A38 1.89038 -0.00256 -0.00118 0.00331 0.00187 1.89225 A39 2.01356 -0.00095 0.00077 -0.00038 0.00128 2.01484 A40 1.94465 -0.00609 0.00069 -0.02149 -0.02023 1.92442 A41 1.89238 -0.00254 -0.00007 -0.01598 -0.01644 1.87593 A42 1.84276 0.00673 -0.00083 0.02929 0.02789 1.87065 A43 1.76808 -0.00315 -0.00241 0.04110 0.03722 1.80530 A44 1.99609 -0.01156 0.00115 -0.03801 -0.03588 1.96021 A45 1.51716 0.02173 -0.00053 0.09124 0.09137 1.60854 A46 1.87396 -0.01056 0.00279 -0.04728 -0.04393 1.83003 A47 1.75003 -0.00819 0.00436 -0.07369 -0.07032 1.67971 A48 2.03527 -0.00802 0.00054 -0.03499 -0.03393 2.00134 A49 2.17454 -0.00283 -0.00444 0.01547 0.01223 2.18677 A50 1.97567 0.00855 -0.00015 0.03155 0.03060 2.00627 D1 -0.94889 -0.00401 -0.00284 0.02084 0.01797 -0.93091 D2 -3.09474 -0.00212 -0.00109 0.00621 0.00525 -3.08950 D3 1.09372 -0.00435 0.00016 -0.01683 -0.01622 1.07750 D4 1.13134 0.00016 -0.00213 0.02795 0.02560 1.15694 D5 -1.01452 0.00206 -0.00038 0.01332 0.01287 -1.00165 D6 -3.10924 -0.00018 0.00087 -0.00972 -0.00860 -3.11784 D7 -3.11262 -0.00147 -0.00188 0.01826 0.01619 -3.09643 D8 1.02471 0.00043 -0.00013 0.00363 0.00346 1.02817 D9 -1.07001 -0.00181 0.00112 -0.01942 -0.01801 -1.08801 D10 0.01334 -0.00060 0.00010 -0.00394 -0.00390 0.00944 D11 2.08129 0.00162 0.00074 0.00096 0.00165 2.08294 D12 -2.14395 0.00002 0.00089 -0.00801 -0.00714 -2.15109 D13 -2.06841 -0.00209 -0.00059 -0.00464 -0.00525 -2.07366 D14 -0.00046 0.00013 0.00005 0.00026 0.00030 -0.00016 D15 2.05748 -0.00148 0.00020 -0.00870 -0.00849 2.04899 D16 2.15755 -0.00075 -0.00079 0.00332 0.00249 2.16004 D17 -2.05769 0.00147 -0.00015 0.00821 0.00805 -2.04965 D18 0.00025 -0.00014 0.00000 -0.00075 -0.00075 -0.00049 D19 -2.89575 0.00891 -0.00457 0.15239 0.14777 -2.74799 D20 0.98198 -0.00779 0.00123 -0.02974 -0.02805 0.95393 D21 -0.78920 0.01480 -0.00564 0.17296 0.16696 -0.62224 D22 3.08854 -0.00191 0.00016 -0.00917 -0.00886 3.07968 D23 1.34541 0.02024 -0.00486 0.18464 0.17941 1.52482 D24 -1.06004 0.00354 0.00094 0.00252 0.00360 -1.05645 D25 -1.08302 0.00817 -0.00016 0.03705 0.03636 -1.04666 D26 1.02307 0.00224 0.00033 0.01552 0.01564 1.03871 D27 3.08322 0.00839 -0.00109 0.05491 0.05356 3.13679 D28 0.97218 0.00928 -0.00054 0.03250 0.03212 1.00430 D29 3.07828 0.00336 -0.00004 0.01097 0.01140 3.08967 D30 -1.14476 0.00950 -0.00146 0.05035 0.04932 -1.09544 D31 3.12632 0.00665 0.00024 0.02741 0.02746 -3.12941 D32 -1.05077 0.00072 0.00073 0.00588 0.00674 -1.04403 D33 1.00938 0.00687 -0.00069 0.04526 0.04466 1.05404 D34 0.94981 0.00464 0.00306 -0.02062 -0.01777 0.93204 D35 -1.12271 0.00058 0.00233 -0.02945 -0.02718 -1.14989 D36 3.12476 0.00184 0.00204 -0.02139 -0.01944 3.10533 D37 3.07695 0.00254 0.00091 0.00113 0.00193 3.07888 D38 1.00444 -0.00151 0.00019 -0.00771 -0.00749 0.99695 D39 -1.03128 -0.00026 -0.00010 0.00035 0.00026 -1.03102 D40 -1.11088 0.00286 0.00020 0.01475 0.01476 -1.09612 D41 3.09979 -0.00120 -0.00053 0.00591 0.00534 3.10513 D42 1.06408 0.00006 -0.00082 0.01397 0.01309 1.07716 D43 -1.04999 0.01009 -0.00149 0.05082 0.04881 -1.00119 D44 2.84520 -0.00851 0.00408 -0.14389 -0.13955 2.70565 D45 3.13861 0.00436 -0.00018 0.02596 0.02530 -3.11928 D46 0.75063 -0.01424 0.00538 -0.16875 -0.16306 0.58757 D47 0.97336 -0.00098 -0.00107 0.01114 0.00978 0.98314 D48 -1.41463 -0.01958 0.00449 -0.18357 -0.17858 -1.59321 D49 -1.08735 -0.00564 0.00084 -0.03563 -0.03435 -1.12171 D50 1.12168 -0.00608 -0.00143 -0.00303 -0.00431 1.11737 D51 -3.13799 -0.00403 0.00065 -0.02939 -0.02825 3.11695 D52 -3.13495 -0.00561 0.00131 -0.02974 -0.02889 3.11934 D53 -0.92591 -0.00605 -0.00096 0.00286 0.00115 -0.92476 D54 1.09760 -0.00399 0.00112 -0.02350 -0.02279 1.07482 D55 0.97851 -0.00466 0.00070 -0.03341 -0.03269 0.94582 D56 -3.09564 -0.00509 -0.00157 -0.00081 -0.00264 -3.09829 D57 -1.07213 -0.00304 0.00051 -0.02717 -0.02658 -1.09871 D58 0.04853 -0.00069 0.00021 -0.01372 -0.01370 0.03483 D59 2.49093 0.00843 -0.00557 0.14072 0.13907 2.63000 D60 -2.39904 -0.00923 0.00624 -0.16103 -0.15855 -2.55759 D61 0.04336 -0.00012 0.00046 -0.00659 -0.00578 0.03758 D62 -0.02654 -0.00209 0.00096 -0.02404 -0.02328 -0.04983 D63 -2.09823 0.00150 0.00161 -0.01812 -0.01651 -2.11474 D64 2.16430 -0.00173 0.00228 -0.03203 -0.02936 2.13494 D65 2.10201 -0.00154 -0.00136 0.01517 0.01377 2.11579 D66 0.03032 0.00206 -0.00071 0.02110 0.02055 0.05087 D67 -1.99033 -0.00117 -0.00004 0.00718 0.00769 -1.98264 D68 -2.26099 -0.00648 -0.00054 -0.02048 -0.02033 -2.28132 D69 1.95051 -0.00289 0.00011 -0.01456 -0.01356 1.93696 D70 -0.07014 -0.00612 0.00078 -0.02848 -0.02641 -0.09656 D71 -1.30104 -0.01755 0.00084 -0.08579 -0.08404 -1.38509 D72 2.88587 -0.01622 0.00119 -0.09125 -0.08886 2.79701 D73 0.79419 -0.01203 0.00159 -0.07930 -0.07667 0.71752 D74 1.72887 0.00439 0.00214 0.00162 0.00478 1.73366 D75 -0.38197 0.00058 0.00085 0.00868 0.01077 -0.37120 D76 -2.46776 0.00536 0.00053 0.02614 0.02806 -2.43970 D77 0.76867 -0.00120 -0.00010 -0.01976 -0.01982 0.74885 D78 2.80986 -0.00364 0.00061 -0.03173 -0.03226 2.77760 D79 -1.40630 -0.00180 0.00430 -0.04780 -0.04145 -1.44775 D80 -0.89616 -0.00370 -0.00029 0.01612 0.01559 -0.88057 D81 -2.77952 -0.00206 -0.00323 0.02647 0.02386 -2.75566 D82 0.85547 0.00115 0.00412 -0.00938 -0.00455 0.85091 Item Value Threshold Converged? Maximum Force 0.111619 0.000450 NO RMS Force 0.012684 0.000300 NO Maximum Displacement 0.310291 0.001800 NO RMS Displacement 0.061287 0.001200 NO Predicted change in Energy=-5.716503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.107325 0.206111 0.069794 2 6 0 -0.552264 0.325027 -0.053679 3 6 0 -1.623688 2.708584 -0.095463 4 6 0 -2.741308 1.627122 0.052821 5 1 0 -2.491402 -0.376911 -0.785966 6 1 0 -2.383037 -0.360021 0.974305 7 1 0 -3.424300 1.710013 -0.813633 8 1 0 -3.355147 1.817935 0.947932 9 6 0 -0.193029 1.148594 -1.250543 10 1 0 0.793910 1.037015 -1.701509 11 6 0 -0.773954 2.395931 -1.290932 12 1 0 -0.230037 3.182645 -1.800268 13 1 0 -2.093529 3.710141 -0.171435 14 1 0 -0.111397 -0.694753 -0.095345 15 6 0 -0.759942 2.551814 1.174603 16 1 0 -1.378105 2.803908 2.051597 17 6 0 -0.062787 1.128200 1.200965 18 1 0 -0.363927 0.566717 2.119212 19 8 0 1.276744 1.331586 1.276762 20 8 0 0.413624 3.378716 1.384994 21 6 0 1.471553 2.944907 0.690936 22 1 0 2.438747 3.270346 1.082598 23 1 0 1.467348 2.684670 -0.380537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564481 0.000000 3 C 2.554131 2.613626 0.000000 4 C 1.556116 2.549256 1.562249 0.000000 5 H 1.104426 2.188428 3.278719 2.186817 0.000000 6 H 1.102117 2.208568 3.337267 2.219512 1.763685 7 H 2.185540 3.277850 2.180622 1.106386 2.286114 8 H 2.219496 3.329888 2.209045 1.102013 2.927424 9 C 2.509202 1.496595 2.411341 2.901978 2.797412 10 H 3.499298 2.243759 3.349374 3.990447 3.691974 11 C 2.902545 2.422516 1.499648 2.503442 3.300496 12 H 3.985110 3.364578 2.252411 3.487130 4.337398 13 H 3.512351 3.721338 1.108891 2.192915 4.152101 14 H 2.196032 1.111779 3.724208 3.511338 2.498480 15 C 2.922048 2.551546 1.543924 2.457491 3.926730 16 H 3.347813 3.355451 2.163161 2.690400 4.405543 17 C 2.511958 1.568058 2.571916 2.956625 3.480147 18 H 2.714699 2.194389 3.328570 3.323609 3.722452 19 O 3.765022 2.475582 3.491652 4.210714 4.623065 20 O 4.260324 3.511088 2.606046 3.846604 5.220822 21 C 4.549197 3.393238 3.202311 4.460039 5.377800 22 H 5.575131 4.348813 4.266941 5.531148 6.410958 23 H 4.373139 3.123073 3.104246 4.361077 5.020892 6 7 8 9 10 6 H 0.000000 7 H 2.926772 0.000000 8 H 2.385202 1.766222 0.000000 9 C 3.467276 3.308654 3.909003 0.000000 10 H 4.382315 4.362859 4.984381 1.090811 0.000000 11 C 3.913530 2.778962 3.465422 1.376574 2.115047 12 H 4.988402 3.653137 4.379652 2.107352 2.379485 13 H 4.238249 2.486740 2.534779 3.367179 4.221852 14 H 2.533090 4.156219 4.233668 2.176942 2.529499 15 C 3.339661 3.429360 2.706483 2.858627 3.602928 16 H 3.490114 3.686877 2.469598 3.879252 4.682453 17 C 2.765816 3.961928 3.373336 2.455050 3.027640 18 H 2.499292 4.390283 3.447440 3.423892 4.019910 19 O 4.043144 5.158756 4.668948 2.929332 3.031501 20 O 4.687018 4.727387 4.102523 3.505357 3.892902 21 C 5.085344 5.268592 4.963180 3.125207 3.134174 22 H 6.036629 6.356543 5.974683 4.107508 3.929950 23 H 5.092269 5.006570 5.076664 2.423488 2.216587 11 12 13 14 15 11 C 0.000000 12 H 1.083600 0.000000 13 H 2.172947 2.530603 0.000000 14 H 3.379458 4.237341 4.830914 0.000000 15 C 2.470497 3.086843 2.220809 3.545924 0.000000 16 H 3.421103 4.037124 2.504987 4.295875 1.102178 17 C 2.884865 3.640895 3.560030 2.237396 1.585369 18 H 3.891430 4.714163 4.256724 2.561122 2.233769 19 O 3.454163 3.894217 4.371903 2.813479 2.376443 20 O 3.088169 3.255555 2.969533 4.365800 1.450962 21 C 3.044910 3.026223 3.746876 4.046122 2.316901 22 H 4.088972 3.929506 4.723086 4.859300 3.279690 23 H 2.436313 2.268200 3.711490 3.740892 2.719730 16 17 18 19 20 16 H 0.000000 17 C 2.293825 0.000000 18 H 2.457265 1.117643 0.000000 19 O 3.133101 1.357002 1.996634 0.000000 20 O 1.996261 2.307739 3.008488 2.224283 0.000000 21 C 3.160986 2.432027 3.326372 1.727411 1.337580 22 H 3.965461 3.295523 4.029784 2.268643 2.050441 23 H 3.745143 2.695378 3.753404 2.147977 2.170054 21 22 23 21 C 0.000000 22 H 1.093056 0.000000 23 H 1.102631 1.851323 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.090969 0.731927 -0.485834 2 6 0 -0.775490 1.294971 0.146699 3 6 0 -0.700132 -1.317552 0.137699 4 6 0 -2.039292 -0.823289 -0.497106 5 1 0 -2.951718 1.065735 0.120334 6 1 0 -2.246584 1.148821 -1.494122 7 1 0 -2.878298 -1.219153 0.105761 8 1 0 -2.167854 -1.235020 -1.511198 9 6 0 -0.543316 0.673842 1.488373 10 1 0 0.085302 1.188809 2.216052 11 6 0 -0.527298 -0.702624 1.494510 12 1 0 0.082010 -1.190484 2.246126 13 1 0 -0.705130 -2.425531 0.182387 14 1 0 -0.843012 2.403380 0.200756 15 6 0 0.399413 -0.765049 -0.794739 16 1 0 0.286455 -1.234383 -1.785578 17 6 0 0.403050 0.820156 -0.772214 18 1 0 0.232707 1.222245 -1.801016 19 8 0 1.640999 1.219541 -0.385652 20 8 0 1.803442 -0.995305 -0.510177 21 6 0 2.273962 -0.166409 0.428259 22 1 0 3.358257 -0.029078 0.413546 23 1 0 1.792754 0.034932 1.399699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118043 1.1684623 1.0717925 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.4621415963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999069 0.041674 0.002289 0.010924 Ang= 4.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.494676173427E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9987 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 0.004652048 0.008626270 -0.002768184 2 6 -0.012302703 -0.011470490 -0.004780827 3 6 -0.012612001 0.001296367 -0.007800434 4 6 0.004910047 -0.004565302 -0.003969033 5 1 0.000416185 -0.000281486 0.000225498 6 1 0.000420164 0.002256699 -0.000072021 7 1 -0.000040574 0.000312626 0.000703517 8 1 0.001541667 -0.001352625 -0.000079484 9 6 0.003116323 0.042491898 0.010534695 10 1 -0.010216740 -0.015534728 -0.011506835 11 6 0.037002859 -0.026699903 0.014421102 12 1 -0.017542330 0.003791886 -0.011222566 13 1 0.002013465 0.001447531 0.001678628 14 1 0.001777457 0.003024713 0.002265991 15 6 -0.000128070 -0.009009216 0.006333881 16 1 0.002399783 -0.000454941 0.005368267 17 6 -0.038001236 -0.015135719 0.008559178 18 1 0.001527191 0.000973629 -0.000326501 19 8 0.043588871 0.044197566 -0.025677097 20 8 -0.025337412 0.042801768 -0.002754591 21 6 0.024097928 -0.078788878 0.009880812 22 1 -0.006831036 0.001585987 0.004746611 23 1 -0.004451889 0.010486346 0.006239394 ------------------------------------------------------------------- Cartesian Forces: Max 0.078788878 RMS 0.017814559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040594612 RMS 0.006461942 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.43D-02 DEPred=-5.72D-02 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 6.91D-01 DXNew= 8.4853D-01 2.0733D+00 Trust test= 9.49D-01 RLast= 6.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.00660 0.00811 0.01145 0.01505 Eigenvalues --- 0.02077 0.02640 0.02907 0.03279 0.03598 Eigenvalues --- 0.04005 0.04492 0.04575 0.04833 0.04986 Eigenvalues --- 0.05030 0.05123 0.05314 0.05719 0.06789 Eigenvalues --- 0.07438 0.07606 0.07847 0.07932 0.08151 Eigenvalues --- 0.08489 0.08701 0.09371 0.09982 0.10314 Eigenvalues --- 0.10501 0.10901 0.11696 0.11939 0.12356 Eigenvalues --- 0.13905 0.17215 0.18679 0.22600 0.24117 Eigenvalues --- 0.25725 0.26993 0.27315 0.27617 0.29392 Eigenvalues --- 0.29756 0.30185 0.31253 0.31453 0.31465 Eigenvalues --- 0.31558 0.31570 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31764 0.35558 0.35860 0.37245 Eigenvalues --- 0.41970 0.68816 0.95735 RFO step: Lambda=-5.75227914D-02 EMin= 4.97068961D-03 Quartic linear search produced a step of 0.73162. Iteration 1 RMS(Cart)= 0.05654079 RMS(Int)= 0.03454768 Iteration 2 RMS(Cart)= 0.02541585 RMS(Int)= 0.01434768 Iteration 3 RMS(Cart)= 0.01699554 RMS(Int)= 0.00378970 Iteration 4 RMS(Cart)= 0.00012545 RMS(Int)= 0.00378886 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00378886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95644 -0.00974 -0.00117 -0.02851 -0.02980 2.92664 R2 2.94063 -0.01089 0.00897 -0.03764 -0.02927 2.91137 R3 2.08706 -0.00017 -0.00551 0.00023 -0.00528 2.08178 R4 2.08270 -0.00132 -0.00903 -0.00258 -0.01161 2.07109 R5 2.82815 0.00536 0.01410 0.00578 0.02141 2.84956 R6 2.10096 -0.00215 -0.00295 -0.00788 -0.01083 2.09013 R7 2.96320 0.00246 0.02656 0.00341 0.02982 2.99303 R8 2.95222 -0.00511 0.00593 -0.01682 -0.01118 2.94104 R9 2.83392 0.00457 0.00808 0.00458 0.01395 2.84787 R10 2.09550 0.00034 0.00101 -0.00182 -0.00081 2.09469 R11 2.91759 0.00628 -0.00072 0.01721 0.01481 2.93241 R12 2.09077 -0.00050 -0.00465 -0.00098 -0.00563 2.08514 R13 2.08250 -0.00116 -0.00825 -0.00249 -0.01074 2.07177 R14 2.06133 -0.00290 0.01029 -0.01902 -0.00873 2.05261 R15 2.60135 -0.02095 0.12768 -0.15644 -0.02541 2.57594 R16 2.04771 -0.00078 0.01673 -0.01679 -0.00007 2.04764 R17 2.08281 0.00282 0.00121 0.00549 0.00670 2.08951 R18 2.99591 0.00493 0.03567 0.00186 0.03397 3.02989 R19 2.74192 0.00415 -0.01520 0.00611 -0.00734 2.73458 R20 2.11204 -0.00117 0.00549 -0.00711 -0.00162 2.11042 R21 2.56436 0.03498 0.02376 0.07847 0.09919 2.66355 R22 3.26433 -0.04059 -0.26690 -0.36745 -0.63766 2.62668 R23 2.52766 0.02525 0.03411 0.04104 0.08067 2.60834 R24 2.06558 -0.00387 -0.00594 -0.00754 -0.01348 2.05210 R25 2.08367 -0.00852 0.00015 -0.02281 -0.02266 2.06101 A1 1.91207 0.00188 0.01880 -0.00130 0.01727 1.92934 A2 1.90143 -0.00095 -0.00809 -0.00122 -0.00904 1.89239 A3 1.93101 -0.00026 -0.00274 0.00165 -0.00120 1.92981 A4 1.90914 -0.00133 -0.00067 -0.00337 -0.00387 1.90527 A5 1.95639 -0.00018 -0.00776 0.00033 -0.00743 1.94896 A6 1.85225 0.00073 -0.00037 0.00392 0.00343 1.85568 A7 1.92147 -0.00231 0.01301 -0.01746 -0.00515 1.91633 A8 1.90434 0.00081 0.00485 0.00038 0.00561 1.90995 A9 1.86091 -0.00027 -0.01636 -0.00044 -0.01648 1.84443 A10 1.96016 0.00036 -0.00179 0.00458 0.00189 1.96205 A11 1.85781 0.00234 -0.01931 0.02142 0.00399 1.86180 A12 1.95630 -0.00103 0.01878 -0.00889 0.00878 1.96508 A13 1.91421 -0.00309 0.01366 -0.01444 -0.00050 1.91370 A14 1.90565 0.00051 0.00537 -0.00257 0.00307 1.90872 A15 1.82539 0.00000 -0.02312 -0.00266 -0.02621 1.79918 A16 1.95387 0.00091 0.00199 0.00688 0.00778 1.96165 A17 1.89399 0.00317 -0.01559 0.01753 0.00285 1.89684 A18 1.96612 -0.00167 0.01658 -0.00589 0.01033 1.97645 A19 1.91954 0.00076 0.01535 -0.00576 0.00914 1.92869 A20 1.90547 -0.00119 0.00044 -0.00014 0.00093 1.90640 A21 1.95648 0.00017 -0.00814 -0.00150 -0.01005 1.94643 A22 1.89170 0.00017 -0.00431 0.00466 0.00018 1.89188 A23 1.93448 -0.00031 -0.00245 0.00093 -0.00108 1.93340 A24 1.85384 0.00035 -0.00142 0.00235 0.00082 1.85465 A25 2.08462 -0.00165 0.01458 0.00881 0.00573 2.09035 A26 2.00512 0.00120 -0.01104 0.01552 0.00422 2.00934 A27 2.05147 0.00511 0.06510 0.03395 0.08440 2.13587 A28 1.98738 0.00202 -0.00092 0.01560 0.01165 1.99903 A29 2.10337 -0.00283 0.01252 0.00774 -0.00048 2.10289 A30 2.04859 0.00600 0.06449 0.04265 0.09056 2.13915 A31 1.89395 0.00284 0.00700 0.01887 0.02542 1.91937 A32 1.92930 -0.00559 0.01896 -0.01904 0.00200 1.93129 A33 2.11053 0.00237 0.00335 0.01023 0.00895 2.11948 A34 2.02505 0.00247 0.00311 0.01166 0.01110 2.03615 A35 1.78023 -0.00393 -0.00937 -0.01552 -0.02166 1.75857 A36 1.72508 0.00226 -0.02634 -0.00625 -0.03108 1.69400 A37 1.88533 -0.00038 0.00308 -0.01061 -0.00954 1.87579 A38 1.89225 0.00027 0.00137 0.00706 0.00805 1.90030 A39 2.01484 -0.00089 0.00094 0.00209 0.00815 2.02299 A40 1.92442 0.00089 -0.01480 0.01829 0.00597 1.93039 A41 1.87593 -0.00206 -0.01203 -0.02173 -0.03692 1.83902 A42 1.87065 0.00226 0.02040 0.00620 0.02365 1.89429 A43 1.80530 -0.00128 0.02723 0.03534 0.05679 1.86209 A44 1.96021 -0.00928 -0.02625 -0.04338 -0.06929 1.89092 A45 1.60854 0.01652 0.06685 0.11371 0.18441 1.79294 A46 1.83003 -0.00190 -0.03214 0.00998 -0.01937 1.81066 A47 1.67971 0.00064 -0.05145 0.02051 -0.02992 1.64978 A48 2.00134 -0.00540 -0.02482 -0.03768 -0.06515 1.93619 A49 2.18677 -0.00759 0.00895 -0.05764 -0.05208 2.13470 A50 2.00627 0.00562 0.02239 0.02764 0.04540 2.05167 D1 -0.93091 0.00125 0.01315 0.00770 0.01967 -0.91124 D2 -3.08950 0.00177 0.00384 0.01323 0.01696 -3.07254 D3 1.07750 0.00270 -0.01187 0.02393 0.01303 1.09053 D4 1.15694 0.00018 0.01873 0.00209 0.01971 1.17665 D5 -1.00165 0.00070 0.00942 0.00762 0.01700 -0.98465 D6 -3.11784 0.00163 -0.00629 0.01832 0.01307 -3.10477 D7 -3.09643 0.00035 0.01184 0.00706 0.01788 -3.07855 D8 1.02817 0.00087 0.00253 0.01259 0.01516 1.04334 D9 -1.08801 0.00181 -0.01317 0.02329 0.01123 -1.07678 D10 0.00944 -0.00070 -0.00285 -0.00655 -0.00908 0.00037 D11 2.08294 -0.00076 0.00121 -0.00438 -0.00278 2.08017 D12 -2.15109 -0.00098 -0.00522 -0.00247 -0.00719 -2.15828 D13 -2.07366 0.00013 -0.00384 -0.00224 -0.00608 -2.07974 D14 -0.00016 0.00007 0.00022 -0.00008 0.00022 0.00006 D15 2.04899 -0.00015 -0.00621 0.00184 -0.00420 2.04479 D16 2.16004 0.00019 0.00182 -0.00514 -0.00338 2.15666 D17 -2.04965 0.00013 0.00589 -0.00298 0.00292 -2.04673 D18 -0.00049 -0.00009 -0.00055 -0.00107 -0.00150 -0.00200 D19 -2.74799 0.00995 0.10811 0.13266 0.23955 -2.50844 D20 0.95393 -0.00009 -0.02052 0.01739 -0.00199 0.95194 D21 -0.62224 0.00960 0.12215 0.12389 0.24436 -0.37788 D22 3.07968 -0.00044 -0.00648 0.00862 0.00282 3.08250 D23 1.52482 0.01014 0.13126 0.13024 0.25928 1.78410 D24 -1.05645 0.00010 0.00263 0.01497 0.01774 -1.03871 D25 -1.04666 0.00007 0.02660 -0.00802 0.01731 -1.02935 D26 1.03871 0.00107 0.01144 0.01178 0.02351 1.06223 D27 3.13679 0.00359 0.03919 0.02643 0.06622 -3.08018 D28 1.00430 -0.00157 0.02350 -0.01785 0.00535 1.00966 D29 3.08967 -0.00057 0.00834 0.00195 0.01156 3.10123 D30 -1.09544 0.00195 0.03608 0.01660 0.05426 -1.04118 D31 -3.12941 -0.00016 0.02009 -0.00313 0.01598 -3.11343 D32 -1.04403 0.00083 0.00493 0.01667 0.02218 -1.02186 D33 1.05404 0.00336 0.03267 0.03132 0.06489 1.11892 D34 0.93204 -0.00088 -0.01300 -0.00357 -0.01525 0.91678 D35 -1.14989 0.00002 -0.01989 -0.00284 -0.02190 -1.17179 D36 3.10533 -0.00033 -0.01422 -0.00894 -0.02238 3.08294 D37 3.07888 -0.00141 0.00141 -0.00604 -0.00385 3.07502 D38 0.99695 -0.00052 -0.00548 -0.00531 -0.01050 0.98645 D39 -1.03102 -0.00087 0.00019 -0.01141 -0.01098 -1.04200 D40 -1.09612 -0.00311 0.01080 -0.01577 -0.00476 -1.10089 D41 3.10513 -0.00221 0.00391 -0.01504 -0.01141 3.09373 D42 1.07716 -0.00257 0.00958 -0.02113 -0.01189 1.06527 D43 -1.00119 0.00150 0.03571 0.00533 0.03993 -0.96126 D44 2.70565 -0.00981 -0.10210 -0.12606 -0.22535 2.48030 D45 -3.11928 0.00238 0.01851 0.01397 0.03116 -3.08812 D46 0.58757 -0.00893 -0.11930 -0.11741 -0.23413 0.35344 D47 0.98314 0.00159 0.00716 0.00405 0.01024 0.99338 D48 -1.59321 -0.00972 -0.13065 -0.12734 -0.25505 -1.84825 D49 -1.12171 -0.00126 -0.02513 0.00138 -0.02225 -1.14396 D50 1.11737 -0.00001 -0.00315 0.01666 0.01343 1.13080 D51 3.11695 0.00003 -0.02067 -0.00058 -0.02083 3.09612 D52 3.11934 0.00083 -0.02114 0.01125 -0.00983 3.10951 D53 -0.92476 0.00208 0.00084 0.02653 0.02585 -0.89891 D54 1.07482 0.00212 -0.01667 0.00929 -0.00841 1.06641 D55 0.94582 -0.00152 -0.02392 -0.00642 -0.02940 0.91642 D56 -3.09829 -0.00027 -0.00193 0.00886 0.00629 -3.09200 D57 -1.09871 -0.00022 -0.01945 -0.00838 -0.02797 -1.12668 D58 0.03483 -0.00049 -0.01003 -0.01617 -0.02666 0.00817 D59 2.63000 0.00744 0.10174 0.09916 0.21284 2.84283 D60 -2.55759 -0.00809 -0.11600 -0.12081 -0.24785 -2.80544 D61 0.03758 -0.00015 -0.00423 -0.00548 -0.00836 0.02922 D62 -0.04983 -0.00048 -0.01703 -0.00780 -0.02436 -0.07419 D63 -2.11474 -0.00109 -0.01208 -0.02042 -0.03177 -2.14651 D64 2.13494 -0.00308 -0.02148 -0.02524 -0.04201 2.09292 D65 2.11579 0.00060 0.01008 0.01096 0.02151 2.13730 D66 0.05087 -0.00001 0.01503 -0.00166 0.01411 0.06498 D67 -1.98264 -0.00200 0.00563 -0.00649 0.00386 -1.97878 D68 -2.28132 -0.00188 -0.01487 -0.00679 -0.01762 -2.29894 D69 1.93696 -0.00248 -0.00992 -0.01941 -0.02503 1.91193 D70 -0.09656 -0.00448 -0.01932 -0.02424 -0.03527 -0.13183 D71 -1.38509 -0.00836 -0.06149 -0.08079 -0.13674 -1.52183 D72 2.79701 -0.01027 -0.06501 -0.09891 -0.15757 2.63945 D73 0.71752 -0.01249 -0.05609 -0.10466 -0.15385 0.56368 D74 1.73366 -0.00086 0.00350 0.00056 0.00814 1.74180 D75 -0.37120 0.00173 0.00788 0.02887 0.04186 -0.32935 D76 -2.43970 0.00058 0.02053 0.01554 0.04226 -2.39745 D77 0.74885 -0.00425 -0.01450 -0.04454 -0.05969 0.68916 D78 2.77760 -0.00505 -0.02360 -0.04661 -0.07054 2.70705 D79 -1.44775 0.00068 -0.03032 -0.00712 -0.03741 -1.48516 D80 -0.88057 0.00264 0.01141 0.05452 0.06662 -0.81395 D81 -2.75566 -0.00240 0.01746 -0.00577 0.01635 -2.73931 D82 0.85091 0.01422 -0.00333 0.15325 0.14681 0.99772 Item Value Threshold Converged? Maximum Force 0.040595 0.000450 NO RMS Force 0.006462 0.000300 NO Maximum Displacement 0.358758 0.001800 NO RMS Displacement 0.086008 0.001200 NO Predicted change in Energy=-4.987380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061023 0.231334 0.080376 2 6 0 -0.523956 0.351881 -0.065935 3 6 0 -1.638247 2.732778 -0.118571 4 6 0 -2.717868 1.624600 0.050321 5 1 0 -2.444940 -0.367688 -0.760678 6 1 0 -2.319058 -0.318075 0.992912 7 1 0 -3.411602 1.680911 -0.805875 8 1 0 -3.322102 1.803837 0.947382 9 6 0 -0.190041 1.185211 -1.277503 10 1 0 0.676687 0.934501 -1.882269 11 6 0 -0.771014 2.417901 -1.310163 12 1 0 -0.419884 3.211126 -1.959482 13 1 0 -2.135261 3.719618 -0.206975 14 1 0 -0.078441 -0.659344 -0.113718 15 6 0 -0.784222 2.590430 1.169198 16 1 0 -1.391961 2.849210 2.055937 17 6 0 -0.036715 1.172293 1.198214 18 1 0 -0.305058 0.605438 2.122267 19 8 0 1.338955 1.476001 1.242504 20 8 0 0.385257 3.412523 1.393962 21 6 0 1.471529 2.790933 0.811905 22 1 0 2.398959 3.120398 1.270769 23 1 0 1.496749 2.532479 -0.247366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548713 0.000000 3 C 2.544708 2.629275 0.000000 4 C 1.540629 2.539011 1.556330 0.000000 5 H 1.101632 2.165785 3.267406 2.168276 0.000000 6 H 1.095972 2.189152 3.317620 2.195795 1.758803 7 H 2.170433 3.263791 2.173384 1.103408 2.265664 8 H 2.194261 3.311284 2.198762 1.096331 2.898690 9 C 2.500857 1.507925 2.415655 2.888960 2.786246 10 H 3.441144 2.253899 3.421016 3.966629 3.563455 11 C 2.894615 2.424373 1.507028 2.504094 3.295977 12 H 3.966550 3.430982 2.258800 3.440509 4.283210 13 H 3.500886 3.736021 1.108464 2.189687 4.136249 14 H 2.182111 1.106048 3.733565 3.494264 2.470614 15 C 2.895010 2.569901 1.551763 2.433864 3.902930 16 H 3.347202 3.390048 2.191506 2.698183 4.403467 17 C 2.496555 1.583841 2.594984 2.951410 3.465306 18 H 2.718950 2.213693 3.365163 3.339656 3.719872 19 O 3.802576 2.538916 3.506529 4.230980 4.661522 20 O 4.222529 3.510768 2.616176 3.825104 5.190614 21 C 4.423302 3.271320 3.246517 4.414905 5.271492 22 H 5.445655 4.242039 4.287138 5.468896 6.305305 23 H 4.249755 2.978452 3.144028 4.321557 4.920505 6 7 8 9 10 6 H 0.000000 7 H 2.902625 0.000000 8 H 2.347484 1.759838 0.000000 9 C 3.456496 3.293419 3.891351 0.000000 10 H 4.337062 4.293001 4.975237 1.086193 0.000000 11 C 3.896943 2.787502 3.461450 1.363129 2.150261 12 H 4.977826 3.552851 4.342026 2.149943 2.528133 13 H 4.216216 2.478720 2.532064 3.369441 4.297737 14 H 2.522193 4.131081 4.208862 2.183857 2.497665 15 C 3.293357 3.410464 2.666226 2.883407 3.766671 16 H 3.467164 3.692403 2.459094 3.914758 4.843024 17 C 2.733576 3.957895 3.354926 2.480494 3.170941 18 H 2.486869 4.402417 3.452400 3.450769 4.136232 19 O 4.081919 5.177416 4.681882 2.961896 3.239758 20 O 4.625096 4.717404 4.065933 3.525423 4.118157 21 C 4.905837 5.262540 4.896080 3.115250 3.367000 22 H 5.844654 6.336182 5.879494 4.116013 4.205475 23 H 4.921822 5.012885 5.017934 2.391981 2.428774 11 12 13 14 15 11 C 0.000000 12 H 1.083565 0.000000 13 H 2.184642 2.504469 0.000000 14 H 3.373511 4.301624 4.838854 0.000000 15 C 2.485392 3.210396 2.234775 3.564411 0.000000 16 H 3.449961 4.147229 2.535916 4.329283 1.105721 17 C 2.895288 3.778188 3.587104 2.253397 1.603347 18 H 3.909439 4.843911 4.298038 2.578887 2.253471 19 O 3.443146 4.044365 4.382349 2.899663 2.399001 20 O 3.104597 3.454620 3.001719 4.366716 1.447079 21 C 3.109875 3.381507 3.861283 3.894046 2.292656 22 H 4.147703 4.288197 4.806449 4.726602 3.228596 23 H 2.507073 2.658080 3.821313 3.561856 2.685674 16 17 18 19 20 16 H 0.000000 17 C 2.320438 0.000000 18 H 2.494047 1.116784 0.000000 19 O 3.163112 1.409492 2.057824 0.000000 20 O 1.978392 2.288014 2.981055 2.163931 0.000000 21 C 3.122592 2.245891 3.106395 1.389977 1.380272 22 H 3.880864 3.119757 3.789694 1.956642 2.038507 23 H 3.708122 2.508250 3.546146 1.833237 2.168836 21 22 23 21 C 0.000000 22 H 1.085924 0.000000 23 H 1.090638 1.861280 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015030 0.734910 -0.631620 2 6 0 -0.732305 1.322227 0.007273 3 6 0 -0.763725 -1.294993 0.256787 4 6 0 -2.037149 -0.798830 -0.487779 5 1 0 -2.888675 1.159505 -0.111951 6 1 0 -2.099636 1.044309 -1.679604 7 1 0 -2.922305 -1.095954 0.100207 8 1 0 -2.135484 -1.292754 -1.461592 9 6 0 -0.586920 0.814862 1.419817 10 1 0 -0.185136 1.468278 2.188864 11 6 0 -0.608644 -0.541598 1.552734 12 1 0 -0.251470 -1.046212 2.442624 13 1 0 -0.831500 -2.390618 0.410751 14 1 0 -0.768833 2.426547 -0.042582 15 6 0 0.386099 -0.880966 -0.699485 16 1 0 0.311803 -1.446695 -1.646611 17 6 0 0.474332 0.715411 -0.819983 18 1 0 0.378653 1.034957 -1.885789 19 8 0 1.764772 1.053602 -0.364945 20 8 0 1.772973 -1.110294 -0.355933 21 6 0 2.223764 -0.029771 0.375099 22 1 0 3.304617 0.055859 0.314639 23 1 0 1.743474 0.288818 1.301011 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0336638 1.1713202 1.0764815 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.5856355902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998553 0.048851 0.016950 0.014749 Ang= 6.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777208716265E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9979 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 0.001714555 0.001710457 -0.003943783 2 6 0.005017557 0.004985505 0.004053865 3 6 0.000078684 -0.000749476 -0.000293257 4 6 0.000506671 0.000598045 -0.006388316 5 1 -0.001177581 -0.002649027 -0.001551454 6 1 -0.000949055 -0.000953210 0.003112855 7 1 -0.001914665 0.000699435 -0.000905861 8 1 -0.001268053 0.000346957 0.002669326 9 6 0.000954806 0.026394478 0.005233268 10 1 -0.009008337 -0.007309702 -0.004487312 11 6 0.021514596 -0.017372257 0.007365101 12 1 -0.010480535 -0.001641309 -0.003651596 13 1 0.003522713 0.001273057 0.001827445 14 1 0.003609366 0.001508373 0.002205311 15 6 0.009921120 -0.012510559 0.010697169 16 1 0.000098760 -0.004171742 0.001659954 17 6 -0.047770435 -0.017792598 0.000755378 18 1 0.007854941 0.002683624 -0.003158402 19 8 0.001445277 -0.074522439 0.030980315 20 8 -0.030346519 0.046397955 -0.009410310 21 6 0.039918371 0.006015498 -0.016339272 22 1 0.005710642 0.014069093 0.001482496 23 1 0.001047123 0.032989844 -0.021912920 ------------------------------------------------------------------- Cartesian Forces: Max 0.074522439 RMS 0.016362016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079089188 RMS 0.009157481 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.83D-02 DEPred=-4.99D-02 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 1.4270D+00 3.1520D+00 Trust test= 5.66D-01 RLast= 1.05D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00489 0.00552 0.00675 0.00813 0.01183 Eigenvalues --- 0.02045 0.02510 0.02885 0.03470 0.03693 Eigenvalues --- 0.04233 0.04510 0.04816 0.04903 0.05015 Eigenvalues --- 0.05112 0.05221 0.05764 0.06745 0.07159 Eigenvalues --- 0.07785 0.07945 0.08038 0.08175 0.08246 Eigenvalues --- 0.08765 0.09053 0.09653 0.09970 0.10325 Eigenvalues --- 0.11188 0.11877 0.12420 0.14143 0.14814 Eigenvalues --- 0.17081 0.18586 0.19939 0.22465 0.23911 Eigenvalues --- 0.25690 0.27016 0.27291 0.27606 0.29506 Eigenvalues --- 0.29758 0.30379 0.31291 0.31449 0.31465 Eigenvalues --- 0.31561 0.31573 0.31579 0.31582 0.31582 Eigenvalues --- 0.31620 0.32105 0.34976 0.35854 0.37398 Eigenvalues --- 0.41973 0.68557 0.92479 RFO step: Lambda=-4.50421084D-02 EMin= 4.89321608D-03 Quartic linear search produced a step of -0.21420. Iteration 1 RMS(Cart)= 0.05501663 RMS(Int)= 0.00715761 Iteration 2 RMS(Cart)= 0.00799908 RMS(Int)= 0.00144120 Iteration 3 RMS(Cart)= 0.00003060 RMS(Int)= 0.00144098 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00144098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92664 -0.00118 0.00638 -0.02050 -0.01421 2.91243 R2 2.91137 -0.00309 0.00627 -0.02144 -0.01548 2.89589 R3 2.08178 0.00304 0.00113 0.00476 0.00589 2.08767 R4 2.07109 0.00329 0.00249 0.00261 0.00510 2.07619 R5 2.84956 0.00131 -0.00459 0.01295 0.00847 2.85804 R6 2.09013 -0.00002 0.00232 -0.00372 -0.00140 2.08872 R7 2.99303 -0.01067 -0.00639 -0.00927 -0.01616 2.97687 R8 2.94104 -0.00047 0.00240 -0.01065 -0.00837 2.93267 R9 2.84787 0.00034 -0.00299 0.00784 0.00527 2.85314 R10 2.09469 -0.00059 0.00017 0.00045 0.00063 2.09532 R11 2.93241 -0.00120 -0.00317 0.00222 -0.00067 2.93174 R12 2.08514 0.00194 0.00121 0.00248 0.00368 2.08882 R13 2.07177 0.00294 0.00230 0.00246 0.00476 2.07653 R14 2.05261 -0.00300 0.00187 -0.00543 -0.00356 2.04904 R15 2.57594 -0.01656 0.00544 -0.03585 -0.02978 2.54616 R16 2.04764 -0.00241 0.00001 0.00093 0.00095 2.04859 R17 2.08951 0.00030 -0.00143 0.00633 0.00490 2.09441 R18 3.02989 0.00637 -0.00728 0.02331 0.01626 3.04614 R19 2.73458 0.01161 0.00157 0.01525 0.01693 2.75151 R20 2.11042 -0.00586 0.00035 -0.01026 -0.00991 2.10051 R21 2.66355 0.01946 -0.02125 0.07666 0.05595 2.71951 R22 2.62668 0.07909 0.13659 0.14821 0.28546 2.91214 R23 2.60834 0.03146 -0.01728 0.01820 -0.00114 2.60720 R24 2.05210 0.00977 0.00289 0.00451 0.00740 2.05950 R25 2.06101 0.01349 0.00485 0.00433 0.00918 2.07019 A1 1.92934 -0.00137 -0.00370 0.00600 0.00230 1.93164 A2 1.89239 0.00039 0.00194 -0.00208 -0.00021 1.89218 A3 1.92981 0.00064 0.00026 -0.00062 -0.00032 1.92949 A4 1.90527 0.00077 0.00083 0.00357 0.00451 1.90978 A5 1.94896 0.00003 0.00159 -0.00798 -0.00651 1.94245 A6 1.85568 -0.00039 -0.00073 0.00109 0.00037 1.85605 A7 1.91633 -0.00211 0.00110 -0.00854 -0.00724 1.90909 A8 1.90995 -0.00070 -0.00120 0.00419 0.00287 1.91282 A9 1.84443 0.00341 0.00353 -0.00328 0.00019 1.84462 A10 1.96205 0.00151 -0.00040 0.00205 0.00155 1.96360 A11 1.86180 -0.00007 -0.00085 0.00747 0.00669 1.86849 A12 1.96508 -0.00197 -0.00188 -0.00249 -0.00432 1.96076 A13 1.91370 -0.00277 0.00011 -0.00704 -0.00689 1.90682 A14 1.90872 -0.00187 -0.00066 -0.00270 -0.00340 1.90533 A15 1.79918 0.00505 0.00561 0.00550 0.01133 1.81051 A16 1.96165 0.00248 -0.00167 0.00882 0.00699 1.96864 A17 1.89684 -0.00029 -0.00061 -0.00199 -0.00225 1.89459 A18 1.97645 -0.00253 -0.00221 -0.00326 -0.00574 1.97071 A19 1.92869 -0.00025 -0.00196 0.00351 0.00152 1.93021 A20 1.90640 0.00071 -0.00020 0.00634 0.00617 1.91257 A21 1.94643 -0.00026 0.00215 -0.00909 -0.00696 1.93947 A22 1.89188 0.00028 -0.00004 0.00285 0.00284 1.89472 A23 1.93340 -0.00021 0.00023 -0.00298 -0.00281 1.93059 A24 1.85465 -0.00021 -0.00017 -0.00028 -0.00044 1.85422 A25 2.09035 -0.00197 -0.00123 0.00496 0.00078 2.09113 A26 2.00934 0.00139 -0.00090 0.00114 -0.00010 2.00924 A27 2.13587 0.00197 -0.01808 0.05567 0.03472 2.17060 A28 1.99903 0.00159 -0.00249 0.00701 0.00440 2.00343 A29 2.10289 -0.00292 0.00010 -0.00354 -0.00667 2.09622 A30 2.13915 0.00269 -0.01940 0.05834 0.03595 2.17510 A31 1.91937 0.00582 -0.00545 0.02388 0.01804 1.93742 A32 1.93129 -0.00602 -0.00043 -0.01181 -0.01296 1.91833 A33 2.11948 -0.01082 -0.00192 -0.05126 -0.05201 2.06747 A34 2.03615 -0.00366 -0.00238 -0.02109 -0.02225 2.01390 A35 1.75857 -0.00257 0.00464 -0.01514 -0.01155 1.74703 A36 1.69400 0.01735 0.00666 0.07347 0.08070 1.77469 A37 1.87579 0.00222 0.00204 0.00231 0.00485 1.88064 A38 1.90030 0.00333 -0.00172 0.01668 0.01483 1.91513 A39 2.02299 -0.00614 -0.00175 -0.01885 -0.02216 2.00083 A40 1.93039 0.00082 -0.00128 0.01719 0.01488 1.94527 A41 1.83902 0.00223 0.00791 -0.01163 -0.00294 1.83607 A42 1.89429 -0.00229 -0.00507 -0.00485 -0.00881 1.88549 A43 1.86209 -0.00392 -0.01217 -0.02203 -0.03365 1.82844 A44 1.89092 0.00072 0.01484 -0.01633 -0.00241 1.88851 A45 1.79294 -0.01345 -0.03950 0.04889 0.00789 1.80084 A46 1.81066 0.01835 0.00415 0.06048 0.06278 1.87344 A47 1.64978 0.03230 0.00641 0.12082 0.12759 1.77737 A48 1.93619 -0.00272 0.01396 -0.05136 -0.04075 1.89544 A49 2.13470 -0.01677 0.01115 -0.09315 -0.08647 2.04823 A50 2.05167 -0.00286 -0.00972 0.00769 -0.01198 2.03969 D1 -0.91124 -0.00018 -0.00421 0.00457 0.00012 -0.91112 D2 -3.07254 -0.00020 -0.00363 0.00489 0.00109 -3.07145 D3 1.09053 0.00054 -0.00279 0.00749 0.00456 1.09509 D4 1.17665 0.00019 -0.00422 0.01123 0.00690 1.18355 D5 -0.98465 0.00017 -0.00364 0.01154 0.00786 -0.97678 D6 -3.10477 0.00090 -0.00280 0.01415 0.01134 -3.09343 D7 -3.07855 0.00030 -0.00383 0.01099 0.00705 -3.07150 D8 1.04334 0.00028 -0.00325 0.01131 0.00802 1.05135 D9 -1.07678 0.00101 -0.00241 0.01391 0.01149 -1.06529 D10 0.00037 -0.00045 0.00194 -0.00653 -0.00466 -0.00429 D11 2.08017 0.00018 0.00059 0.00305 0.00366 2.08382 D12 -2.15828 0.00020 0.00154 0.00125 0.00279 -2.15550 D13 -2.07974 -0.00057 0.00130 -0.00984 -0.00864 -2.08838 D14 0.00006 0.00005 -0.00005 -0.00027 -0.00033 -0.00027 D15 2.04479 0.00008 0.00090 -0.00207 -0.00120 2.04360 D16 2.15666 -0.00060 0.00072 -0.00867 -0.00803 2.14863 D17 -2.04673 0.00003 -0.00062 0.00091 0.00028 -2.04645 D18 -0.00200 0.00005 0.00032 -0.00089 -0.00059 -0.00258 D19 -2.50844 0.00708 -0.05131 0.21966 0.16831 -2.34013 D20 0.95194 0.00216 0.00043 0.00909 0.00958 0.96152 D21 -0.37788 0.00571 -0.05234 0.22033 0.16788 -0.21000 D22 3.08250 0.00080 -0.00060 0.00975 0.00916 3.09166 D23 1.78410 0.00415 -0.05554 0.22373 0.16812 1.95222 D24 -1.03871 -0.00076 -0.00380 0.01315 0.00940 -1.02931 D25 -1.02935 -0.00176 -0.00371 -0.00469 -0.00827 -1.03761 D26 1.06223 0.00235 -0.00504 0.02652 0.02113 1.08336 D27 -3.08018 -0.00243 -0.01418 0.01986 0.00533 -3.07485 D28 1.00966 -0.00257 -0.00115 -0.01254 -0.01334 0.99632 D29 3.10123 0.00154 -0.00248 0.01867 0.01606 3.11729 D30 -1.04118 -0.00324 -0.01162 0.01201 0.00026 -1.04092 D31 -3.11343 -0.00198 -0.00342 -0.00631 -0.00948 -3.12291 D32 -1.02186 0.00213 -0.00475 0.02489 0.01992 -1.00194 D33 1.11892 -0.00265 -0.01390 0.01823 0.00412 1.12304 D34 0.91678 0.00080 0.00327 -0.00125 0.00229 0.91907 D35 -1.17179 -0.00008 0.00469 -0.01285 -0.00796 -1.17975 D36 3.08294 0.00013 0.00479 -0.01252 -0.00753 3.07541 D37 3.07502 0.00083 0.00083 0.00334 0.00426 3.07928 D38 0.98645 -0.00006 0.00225 -0.00827 -0.00599 0.98046 D39 -1.04200 0.00016 0.00235 -0.00794 -0.00556 -1.04756 D40 -1.10089 -0.00025 0.00102 0.00126 0.00213 -1.09876 D41 3.09373 -0.00113 0.00244 -0.01034 -0.00812 3.08560 D42 1.06527 -0.00092 0.00255 -0.01002 -0.00769 1.05758 D43 -0.96126 -0.00173 -0.00855 0.01511 0.00637 -0.95488 D44 2.48030 -0.00700 0.04827 -0.20924 -0.16077 2.31953 D45 -3.08812 0.00094 -0.00667 0.01757 0.01088 -3.07724 D46 0.35344 -0.00433 0.05015 -0.20678 -0.15627 0.19717 D47 0.99338 0.00266 -0.00219 0.01697 0.01503 1.00840 D48 -1.84825 -0.00260 0.05463 -0.20738 -0.15212 -2.00038 D49 -1.14396 0.00215 0.00477 0.00556 0.01018 -1.13378 D50 1.13080 -0.00285 -0.00288 -0.01279 -0.01537 1.11543 D51 3.09612 0.00840 0.00446 0.04248 0.04714 -3.13992 D52 3.10951 0.00294 0.00211 0.01171 0.01342 3.12293 D53 -0.89891 -0.00206 -0.00554 -0.00663 -0.01213 -0.91104 D54 1.06641 0.00919 0.00180 0.04864 0.05039 1.11679 D55 0.91642 0.00176 0.00630 0.00409 0.01017 0.92660 D56 -3.09200 -0.00325 -0.00135 -0.01426 -0.01538 -3.10738 D57 -1.12668 0.00801 0.00599 0.04101 0.04714 -1.07954 D58 0.00817 0.00009 0.00571 -0.01659 -0.01078 -0.00260 D59 2.84283 0.00440 -0.04559 0.20084 0.15648 2.99932 D60 -2.80544 -0.00417 0.05309 -0.22264 -0.17043 -2.97587 D61 0.02922 0.00014 0.00179 -0.00522 -0.00318 0.02605 D62 -0.07419 0.00272 0.00522 0.01003 0.01504 -0.05915 D63 -2.14651 -0.00310 0.00680 -0.02123 -0.01476 -2.16126 D64 2.09292 -0.00207 0.00900 -0.01758 -0.01013 2.08279 D65 2.13730 0.00232 -0.00461 0.01498 0.01027 2.14757 D66 0.06498 -0.00350 -0.00302 -0.01628 -0.01952 0.04546 D67 -1.97878 -0.00246 -0.00083 -0.01263 -0.01489 -1.99367 D68 -2.29894 0.00803 0.00377 0.03276 0.03493 -2.26401 D69 1.91193 0.00221 0.00536 0.00150 0.00513 1.91706 D70 -0.13183 0.00325 0.00756 0.00515 0.00976 -0.12207 D71 -1.52183 0.00233 0.02929 -0.06188 -0.03392 -1.55574 D72 2.63945 0.00329 0.03375 -0.04999 -0.01875 2.62070 D73 0.56368 0.00281 0.03295 -0.04515 -0.01617 0.54751 D74 1.74180 0.00017 -0.00174 0.03553 0.03189 1.77369 D75 -0.32935 -0.00063 -0.00897 0.05173 0.04043 -0.28892 D76 -2.39745 -0.00163 -0.00905 0.04028 0.02902 -2.36842 D77 0.68916 -0.00549 0.01279 -0.06750 -0.05454 0.63461 D78 2.70705 -0.00682 0.01511 -0.08285 -0.07225 2.63480 D79 -1.48516 0.00498 0.00801 -0.02122 -0.01111 -1.49627 D80 -0.81395 0.00973 -0.01427 0.08539 0.07101 -0.74294 D81 -2.73931 -0.00347 -0.00350 0.01224 0.01210 -2.72722 D82 0.99772 0.03394 -0.03145 0.23424 0.19661 1.19433 Item Value Threshold Converged? Maximum Force 0.079089 0.000450 NO RMS Force 0.009157 0.000300 NO Maximum Displacement 0.455647 0.001800 NO RMS Displacement 0.060933 0.001200 NO Predicted change in Energy=-3.471709D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074678 0.236987 0.066583 2 6 0 -0.540803 0.322854 -0.056416 3 6 0 -1.598990 2.721872 -0.103058 4 6 0 -2.699057 1.636131 0.036289 5 1 0 -2.460191 -0.355791 -0.782218 6 1 0 -2.358679 -0.307023 0.977888 7 1 0 -3.384749 1.717211 -0.826885 8 1 0 -3.309684 1.816754 0.931826 9 6 0 -0.180118 1.159574 -1.263557 10 1 0 0.584264 0.813594 -1.950390 11 6 0 -0.722024 2.392935 -1.287234 12 1 0 -0.469918 3.162768 -2.007651 13 1 0 -2.079055 3.717781 -0.187504 14 1 0 -0.115211 -0.696052 -0.105422 15 6 0 -0.759402 2.563897 1.191935 16 1 0 -1.360756 2.815042 2.088406 17 6 0 -0.055038 1.114183 1.216129 18 1 0 -0.321770 0.547838 2.134621 19 8 0 1.358444 1.382032 1.252706 20 8 0 0.379600 3.448469 1.392574 21 6 0 1.489776 2.856953 0.825913 22 1 0 2.381264 3.256691 1.308828 23 1 0 1.513521 2.773596 -0.266151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541193 0.000000 3 C 2.535687 2.622446 0.000000 4 C 1.532440 2.528113 1.551901 0.000000 5 H 1.104749 2.161343 3.267252 2.166741 0.000000 6 H 1.098672 2.184308 3.304508 2.185935 1.763705 7 H 2.169247 3.259737 2.173063 1.105358 2.270273 8 H 2.183929 3.297736 2.194697 1.098852 2.894743 9 C 2.491946 1.512409 2.408470 2.874327 2.779704 10 H 3.386831 2.256931 3.438133 3.924749 3.464217 11 C 2.882812 2.415158 1.509815 2.496623 3.291165 12 H 3.929109 3.446368 2.257580 3.387828 4.224114 13 H 3.490058 3.729468 1.108796 2.183518 4.134361 14 H 2.177076 1.105306 3.726099 3.483593 2.464298 15 C 2.900151 2.574575 1.551410 2.441010 3.913380 16 H 3.353181 3.388744 2.206343 2.718835 4.416268 17 C 2.483923 1.575290 2.590117 2.941987 3.455283 18 H 2.728753 2.213422 3.371190 3.352443 3.727914 19 O 3.808457 2.538267 3.518478 4.243531 4.662931 20 O 4.253863 3.565975 2.584508 3.821284 5.221737 21 C 4.488445 3.365028 3.228268 4.433987 5.339481 22 H 5.524237 4.360018 4.256980 5.482265 6.392354 23 H 4.406843 3.204742 3.117210 4.373912 5.084268 6 7 8 9 10 6 H 0.000000 7 H 2.899577 0.000000 8 H 2.327436 1.763124 0.000000 9 C 3.452695 3.281966 3.878888 0.000000 10 H 4.300175 4.222778 4.947355 1.084307 0.000000 11 C 3.885768 2.785431 3.457195 1.347369 2.154178 12 H 4.951799 3.461226 4.303087 2.156490 2.575500 13 H 4.199449 2.473039 2.526114 3.362778 4.316867 14 H 2.521518 4.127254 4.194608 2.188341 2.484392 15 C 3.293278 3.418327 2.670172 2.887409 3.839688 16 H 3.460692 3.714929 2.476404 3.920476 4.909253 17 C 2.717231 3.952786 3.341729 2.483253 3.244365 18 H 2.493555 4.418121 3.461862 3.455705 4.192712 19 O 4.092118 5.189887 4.699294 2.957743 3.343995 20 O 4.666246 4.700380 4.060246 3.550684 4.261439 21 C 4.984420 5.271788 4.912031 3.167890 3.564144 22 H 5.939414 6.338625 5.882383 4.192343 4.452014 23 H 5.102134 5.042164 5.061027 2.543285 2.746232 11 12 13 14 15 11 C 0.000000 12 H 1.084067 0.000000 13 H 2.192295 2.492047 0.000000 14 H 3.362551 4.316803 4.831702 0.000000 15 C 2.485338 3.267997 2.230647 3.567266 0.000000 16 H 3.461372 4.206208 2.551599 4.323430 1.108314 17 C 2.889101 3.842081 3.584069 2.242113 1.611950 18 H 3.908156 4.900839 4.304516 2.570549 2.268187 19 O 3.435341 4.140514 4.398446 2.886972 2.426060 20 O 3.083683 3.516367 2.934989 4.434624 1.456039 21 C 3.093989 3.458758 3.808490 4.008393 2.297533 22 H 4.137150 4.374596 4.727162 4.884329 3.218293 23 H 2.487002 2.668016 3.715410 3.836283 2.708536 16 17 18 19 20 16 H 0.000000 17 C 2.314884 0.000000 18 H 2.494362 1.111539 0.000000 19 O 3.185272 1.439101 2.072866 0.000000 20 O 1.978446 2.380952 3.075096 2.290820 0.000000 21 C 3.117881 2.361348 3.213476 1.541036 1.379670 22 H 3.847793 3.245690 3.914871 2.136271 2.012573 23 H 3.715794 2.722349 3.753132 2.065775 2.119575 21 22 23 21 C 0.000000 22 H 1.089838 0.000000 23 H 1.095498 1.861965 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.050054 0.688213 -0.591296 2 6 0 -0.790302 1.308332 0.044117 3 6 0 -0.703734 -1.307779 0.204409 4 6 0 -2.006737 -0.840730 -0.497335 5 1 0 -2.935846 1.064650 -0.048951 6 1 0 -2.160544 1.020999 -1.632510 7 1 0 -2.871138 -1.200428 0.090240 8 1 0 -2.097519 -1.301269 -1.490883 9 6 0 -0.609296 0.756980 1.440767 10 1 0 -0.379126 1.429000 2.259994 11 6 0 -0.562918 -0.587040 1.523594 12 1 0 -0.313679 -1.140582 2.421744 13 1 0 -0.726418 -2.410542 0.317665 14 1 0 -0.873074 2.410465 0.031778 15 6 0 0.421450 -0.821248 -0.746444 16 1 0 0.367566 -1.340496 -1.724113 17 6 0 0.421421 0.789102 -0.818246 18 1 0 0.318848 1.149422 -1.864749 19 8 0 1.716682 1.188364 -0.334613 20 8 0 1.804072 -1.100233 -0.385094 21 6 0 2.266259 -0.056110 0.389295 22 1 0 3.352975 -0.022112 0.314196 23 1 0 1.835390 0.057525 1.390072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9978966 1.1652400 1.0628269 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.6214548562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.018353 -0.001030 -0.013742 Ang= -2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998863115778E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9973 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 -0.001942650 -0.004286292 -0.004040490 2 6 0.009945008 0.006869992 0.004687653 3 6 0.002969851 0.001204328 0.002287198 4 6 -0.003952360 0.003245160 -0.005125356 5 1 -0.001188275 -0.002069586 -0.000490308 6 1 -0.000796909 -0.001304095 0.002187928 7 1 -0.001342755 0.000654375 -0.000280135 8 1 -0.001384944 0.000739875 0.001842551 9 6 0.003212037 0.007386783 0.001575779 10 1 -0.005506955 -0.003326603 -0.000639566 11 6 0.006888967 -0.003521486 0.000777988 12 1 -0.005695359 -0.002025269 0.000068911 13 1 0.004092600 0.001288400 0.001246921 14 1 0.004118465 0.000913187 0.001717387 15 6 0.008944953 -0.011895149 0.010574242 16 1 -0.000214784 -0.004214426 -0.000154299 17 6 -0.012420675 0.009136985 -0.001784487 18 1 0.006662899 0.003208789 -0.002229195 19 8 -0.011377234 0.026809086 -0.009132607 20 8 -0.024383299 0.010053653 -0.006839039 21 6 0.021788839 -0.045508395 0.002807792 22 1 0.001677545 -0.001262078 0.002003507 23 1 -0.000094966 0.007902766 -0.001062376 ------------------------------------------------------------------- Cartesian Forces: Max 0.045508395 RMS 0.008923155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028451069 RMS 0.003886699 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.22D-02 DEPred=-3.47D-02 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 6.45D-01 DXNew= 2.4000D+00 1.9339D+00 Trust test= 6.38D-01 RLast= 6.45D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00511 0.00709 0.00803 0.01096 Eigenvalues --- 0.02048 0.02430 0.02926 0.03423 0.03699 Eigenvalues --- 0.04249 0.04526 0.04809 0.04888 0.05003 Eigenvalues --- 0.05124 0.05189 0.05781 0.06764 0.07315 Eigenvalues --- 0.07696 0.07995 0.08058 0.08216 0.08245 Eigenvalues --- 0.08702 0.08877 0.09655 0.09900 0.10565 Eigenvalues --- 0.10800 0.11935 0.12421 0.15154 0.15499 Eigenvalues --- 0.16893 0.18505 0.21333 0.23708 0.25180 Eigenvalues --- 0.26612 0.27199 0.27483 0.28806 0.29711 Eigenvalues --- 0.30101 0.31259 0.31407 0.31456 0.31471 Eigenvalues --- 0.31563 0.31574 0.31574 0.31582 0.31582 Eigenvalues --- 0.31695 0.32417 0.35317 0.36342 0.37376 Eigenvalues --- 0.43750 0.67969 0.88858 RFO step: Lambda=-1.31610435D-02 EMin= 4.60914552D-03 Quartic linear search produced a step of -0.05505. Iteration 1 RMS(Cart)= 0.03233536 RMS(Int)= 0.00152919 Iteration 2 RMS(Cart)= 0.00138274 RMS(Int)= 0.00057351 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00057351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91243 0.00578 0.00078 0.01925 0.02007 2.93251 R2 2.89589 0.00402 0.00085 0.02234 0.02328 2.91917 R3 2.08767 0.00190 -0.00032 0.00653 0.00621 2.09388 R4 2.07619 0.00267 -0.00028 0.00793 0.00765 2.08384 R5 2.85804 -0.00176 -0.00047 -0.00165 -0.00185 2.85619 R6 2.08872 0.00067 0.00008 0.00077 0.00085 2.08957 R7 2.97687 -0.00746 0.00089 -0.03167 -0.03069 2.94618 R8 2.93267 0.00237 0.00046 0.01073 0.01121 2.94388 R9 2.85314 -0.00070 -0.00029 -0.00131 -0.00158 2.85156 R10 2.09532 -0.00071 -0.00003 -0.00240 -0.00243 2.09289 R11 2.93174 -0.00148 0.00004 -0.01263 -0.01297 2.91877 R12 2.08882 0.00110 -0.00020 0.00365 0.00345 2.09227 R13 2.07653 0.00239 -0.00026 0.00706 0.00680 2.08333 R14 2.04904 -0.00242 0.00020 -0.00738 -0.00719 2.04186 R15 2.54616 -0.00551 0.00164 -0.00522 -0.00323 2.54292 R16 2.04859 -0.00281 -0.00005 -0.00593 -0.00598 2.04261 R17 2.09441 -0.00096 -0.00027 -0.00207 -0.00234 2.09207 R18 3.04614 -0.01414 -0.00089 -0.05161 -0.05278 2.99337 R19 2.75151 -0.00490 -0.00093 -0.00944 -0.01052 2.74100 R20 2.10051 -0.00508 0.00055 -0.01746 -0.01691 2.08359 R21 2.71951 -0.00789 -0.00308 -0.00165 -0.00455 2.71495 R22 2.91214 -0.02845 -0.01571 -0.11006 -0.12594 2.78619 R23 2.60720 0.02045 0.00006 0.03166 0.03168 2.63888 R24 2.05950 0.00180 -0.00041 0.00848 0.00808 2.06757 R25 2.07019 0.00046 -0.00051 0.01181 0.01131 2.08150 A1 1.93164 -0.00238 -0.00013 -0.00825 -0.00854 1.92310 A2 1.89218 0.00097 0.00001 0.00820 0.00828 1.90046 A3 1.92949 0.00075 0.00002 -0.00088 -0.00090 1.92859 A4 1.90978 0.00198 -0.00025 0.01243 0.01220 1.92198 A5 1.94245 -0.00036 0.00036 -0.00535 -0.00495 1.93750 A6 1.85605 -0.00082 -0.00002 -0.00535 -0.00537 1.85068 A7 1.90909 -0.00049 0.00040 -0.01335 -0.01315 1.89594 A8 1.91282 0.00013 -0.00016 0.01937 0.01944 1.93226 A9 1.84462 0.00098 -0.00001 0.00622 0.00629 1.85092 A10 1.96360 -0.00019 -0.00009 -0.00414 -0.00433 1.95927 A11 1.86849 0.00025 -0.00037 0.00906 0.00919 1.87768 A12 1.96076 -0.00063 0.00024 -0.01711 -0.01728 1.94348 A13 1.90682 -0.00012 0.00038 -0.01442 -0.01421 1.89260 A14 1.90533 -0.00039 0.00019 0.01597 0.01636 1.92168 A15 1.81051 0.00161 -0.00062 0.01700 0.01639 1.82690 A16 1.96864 -0.00012 -0.00038 -0.00517 -0.00561 1.96303 A17 1.89459 -0.00085 0.00012 0.00489 0.00532 1.89991 A18 1.97071 0.00000 0.00032 -0.01680 -0.01681 1.95390 A19 1.93021 -0.00247 -0.00008 -0.01005 -0.01033 1.91988 A20 1.91257 0.00214 -0.00034 0.01381 0.01352 1.92609 A21 1.93947 -0.00006 0.00038 -0.00190 -0.00153 1.93794 A22 1.89472 0.00083 -0.00016 0.00731 0.00721 1.90193 A23 1.93059 0.00043 0.00015 -0.00442 -0.00425 1.92635 A24 1.85422 -0.00071 0.00002 -0.00390 -0.00390 1.85032 A25 2.09113 -0.00159 -0.00004 -0.00875 -0.01117 2.07996 A26 2.00924 -0.00035 0.00001 -0.00524 -0.00563 2.00362 A27 2.17060 0.00198 -0.00191 0.03196 0.02780 2.19840 A28 2.00343 0.00043 -0.00024 0.00110 0.00062 2.00405 A29 2.09622 -0.00194 0.00037 -0.01569 -0.01715 2.07907 A30 2.17510 0.00151 -0.00198 0.02811 0.02438 2.19948 A31 1.93742 0.00076 -0.00099 0.01394 0.01299 1.95041 A32 1.91833 0.00060 0.00071 -0.00024 0.00069 1.91902 A33 2.06747 -0.00120 0.00286 -0.03540 -0.03283 2.03464 A34 2.01390 -0.00033 0.00122 -0.01901 -0.01797 1.99593 A35 1.74703 0.00135 0.00064 0.02472 0.02600 1.77302 A36 1.77469 -0.00140 -0.00444 0.01425 0.00953 1.78423 A37 1.88064 0.00320 -0.00027 0.01779 0.01721 1.89785 A38 1.91513 0.00187 -0.00082 0.02860 0.02697 1.94210 A39 2.00083 -0.00491 0.00122 -0.02814 -0.02637 1.97447 A40 1.94527 -0.00071 -0.00082 0.01735 0.01581 1.96107 A41 1.83607 0.00121 0.00016 -0.00640 -0.00626 1.82982 A42 1.88549 -0.00072 0.00048 -0.02946 -0.02899 1.85650 A43 1.82844 0.00910 0.00185 0.03327 0.03498 1.86342 A44 1.88851 -0.00095 0.00013 0.00261 0.00086 1.88937 A45 1.80084 -0.00580 -0.00043 0.01738 0.01617 1.81701 A46 1.87344 0.00081 -0.00346 0.01545 0.01188 1.88532 A47 1.77737 0.00710 -0.00702 0.08617 0.07962 1.85699 A48 1.89544 0.00276 0.00224 -0.01994 -0.01825 1.87719 A49 2.04823 -0.00419 0.00476 -0.06518 -0.06168 1.98655 A50 2.03969 -0.00070 0.00066 -0.01142 -0.01296 2.02673 D1 -0.91112 -0.00204 -0.00001 -0.01730 -0.01749 -0.92861 D2 -3.07145 -0.00156 -0.00006 -0.01608 -0.01606 -3.08751 D3 1.09509 -0.00146 -0.00025 -0.00988 -0.00985 1.08524 D4 1.18355 -0.00043 -0.00038 -0.00187 -0.00248 1.18106 D5 -0.97678 0.00005 -0.00043 -0.00065 -0.00105 -0.97784 D6 -3.09343 0.00015 -0.00062 0.00556 0.00516 -3.08827 D7 -3.07150 -0.00044 -0.00039 -0.00403 -0.00464 -3.07614 D8 1.05135 0.00004 -0.00044 -0.00282 -0.00321 1.04814 D9 -1.06529 0.00014 -0.00063 0.00339 0.00300 -1.06229 D10 -0.00429 -0.00012 0.00026 -0.00437 -0.00408 -0.00837 D11 2.08382 0.00072 -0.00020 0.00717 0.00693 2.09076 D12 -2.15550 0.00113 -0.00015 0.00975 0.00959 -2.14590 D13 -2.08838 -0.00110 0.00048 -0.01725 -0.01672 -2.10510 D14 -0.00027 -0.00026 0.00002 -0.00572 -0.00571 -0.00598 D15 2.04360 0.00015 0.00007 -0.00313 -0.00305 2.04055 D16 2.14863 -0.00110 0.00044 -0.01519 -0.01469 2.13394 D17 -2.04645 -0.00026 -0.00002 -0.00365 -0.00367 -2.05012 D18 -0.00258 0.00014 0.00003 -0.00107 -0.00102 -0.00360 D19 -2.34013 0.00354 -0.00926 0.14334 0.13342 -2.20671 D20 0.96152 0.00314 -0.00053 0.02349 0.02315 0.98468 D21 -0.21000 0.00323 -0.00924 0.15580 0.14597 -0.06403 D22 3.09166 0.00283 -0.00050 0.03594 0.03570 3.12735 D23 1.95222 0.00250 -0.00925 0.13792 0.12784 2.08006 D24 -1.02931 0.00210 -0.00052 0.01807 0.01757 -1.01174 D25 -1.03761 -0.00086 0.00046 -0.00439 -0.00414 -1.04175 D26 1.08336 0.00136 -0.00116 0.04475 0.04394 1.12730 D27 -3.07485 -0.00162 -0.00029 0.00817 0.00781 -3.06704 D28 0.99632 -0.00082 0.00073 -0.01245 -0.01183 0.98448 D29 3.11729 0.00140 -0.00088 0.03669 0.03625 -3.12965 D30 -1.04092 -0.00159 -0.00001 0.00011 0.00011 -1.04080 D31 -3.12291 -0.00129 0.00052 -0.02237 -0.02202 3.13826 D32 -1.00194 0.00093 -0.00110 0.02677 0.02606 -0.97587 D33 1.12304 -0.00205 -0.00023 -0.00981 -0.01007 1.11297 D34 0.91907 0.00187 -0.00013 0.02210 0.02205 0.94113 D35 -1.17975 0.00022 0.00044 0.00664 0.00720 -1.17255 D36 3.07541 0.00035 0.00041 0.00954 0.01008 3.08550 D37 3.07928 0.00139 -0.00023 0.01670 0.01634 3.09562 D38 0.98046 -0.00026 0.00033 0.00123 0.00149 0.98195 D39 -1.04756 -0.00012 0.00031 0.00414 0.00437 -1.04319 D40 -1.09876 0.00208 -0.00012 0.01425 0.01407 -1.08469 D41 3.08560 0.00043 0.00045 -0.00122 -0.00078 3.08482 D42 1.05758 0.00057 0.00042 0.00169 0.00210 1.05968 D43 -0.95488 -0.00378 -0.00035 -0.02671 -0.02724 -0.98212 D44 2.31953 -0.00389 0.00885 -0.13496 -0.12555 2.19398 D45 -3.07724 -0.00312 -0.00060 -0.03339 -0.03430 -3.11154 D46 0.19717 -0.00323 0.00860 -0.14164 -0.13261 0.06456 D47 1.00840 -0.00238 -0.00083 -0.01153 -0.01254 0.99587 D48 -2.00038 -0.00249 0.00837 -0.11978 -0.11085 -2.11122 D49 -1.13378 0.00086 -0.00056 0.01015 0.00966 -1.12412 D50 1.11543 0.00148 0.00085 -0.00437 -0.00353 1.11190 D51 -3.13992 -0.00070 -0.00260 -0.00946 -0.01212 3.13114 D52 3.12293 0.00057 -0.00074 0.01609 0.01539 3.13832 D53 -0.91104 0.00119 0.00067 0.00157 0.00220 -0.90884 D54 1.11679 -0.00099 -0.00277 -0.00352 -0.00639 1.11040 D55 0.92660 0.00138 -0.00056 0.03117 0.03059 0.95719 D56 -3.10738 0.00200 0.00085 0.01665 0.01740 -3.08998 D57 -1.07954 -0.00018 -0.00259 0.01156 0.00881 -1.07074 D58 -0.00260 -0.00020 0.00059 -0.00055 -0.00002 -0.00262 D59 2.99932 -0.00039 -0.00861 0.10935 0.10238 3.10170 D60 -2.97587 -0.00023 0.00938 -0.12214 -0.11462 -3.09050 D61 0.02605 -0.00042 0.00017 -0.01224 -0.01222 0.01382 D62 -0.05915 0.00029 -0.00083 0.00847 0.00776 -0.05139 D63 -2.16126 -0.00365 0.00081 -0.04867 -0.04790 -2.20917 D64 2.08279 -0.00313 0.00056 -0.01875 -0.01772 2.06507 D65 2.14757 0.00158 -0.00057 0.01209 0.01171 2.15928 D66 0.04546 -0.00236 0.00107 -0.04505 -0.04395 0.00150 D67 -1.99367 -0.00184 0.00082 -0.01513 -0.01378 -2.00745 D68 -2.26401 0.00224 -0.00192 0.04197 0.04056 -2.22345 D69 1.91706 -0.00169 -0.00028 -0.01517 -0.01510 1.90196 D70 -0.12207 -0.00117 -0.00054 0.01475 0.01507 -0.10699 D71 -1.55574 -0.00279 0.00187 -0.05752 -0.05553 -1.61128 D72 2.62070 -0.00410 0.00103 -0.07448 -0.07292 2.54778 D73 0.54751 -0.00376 0.00089 -0.06692 -0.06575 0.48176 D74 1.77369 -0.00071 -0.00176 0.01497 0.01363 1.78732 D75 -0.28892 -0.00273 -0.00223 0.01290 0.01098 -0.27794 D76 -2.36842 -0.00218 -0.00160 0.01062 0.00985 -2.35857 D77 0.63461 -0.00275 0.00300 -0.05405 -0.05106 0.58355 D78 2.63480 -0.00194 0.00398 -0.06240 -0.05931 2.57549 D79 -1.49627 0.00125 0.00061 -0.02433 -0.02389 -1.52016 D80 -0.74294 0.00412 -0.00391 0.07652 0.07291 -0.67003 D81 -2.72722 0.00482 -0.00067 0.05894 0.05947 -2.66775 D82 1.19433 0.00711 -0.01082 0.16289 0.14997 1.34430 Item Value Threshold Converged? Maximum Force 0.028451 0.000450 NO RMS Force 0.003887 0.000300 NO Maximum Displacement 0.171923 0.001800 NO RMS Displacement 0.032541 0.001200 NO Predicted change in Energy=-8.724076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071764 0.232255 0.054120 2 6 0 -0.526432 0.337659 -0.040595 3 6 0 -1.590820 2.723635 -0.091040 4 6 0 -2.705349 1.640624 0.017398 5 1 0 -2.442628 -0.374828 -0.795380 6 1 0 -2.366563 -0.310205 0.967807 7 1 0 -3.384609 1.734833 -0.851845 8 1 0 -3.327376 1.818116 0.910132 9 6 0 -0.172466 1.165631 -1.254514 10 1 0 0.512392 0.761652 -1.986127 11 6 0 -0.719689 2.394764 -1.278471 12 1 0 -0.560895 3.146564 -2.038688 13 1 0 -2.044872 3.731065 -0.165177 14 1 0 -0.067029 -0.667689 -0.070871 15 6 0 -0.758448 2.559056 1.199578 16 1 0 -1.352960 2.792794 2.103759 17 6 0 -0.070483 1.132390 1.220813 18 1 0 -0.290121 0.574509 2.146142 19 8 0 1.340150 1.404296 1.237100 20 8 0 0.375566 3.449381 1.358345 21 6 0 1.506088 2.814442 0.839883 22 1 0 2.378852 3.213627 1.365257 23 1 0 1.556203 2.823727 -0.260418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551815 0.000000 3 C 2.541526 2.613111 0.000000 4 C 1.544759 2.539441 1.557834 0.000000 5 H 1.108034 2.179252 3.289703 2.188989 0.000000 6 H 1.102721 2.196061 3.305620 2.196312 1.766010 7 H 2.191363 3.283198 2.185001 1.107182 2.311100 8 H 2.196422 3.307706 2.199531 1.102449 2.915570 9 C 2.488181 1.511432 2.406818 2.873826 2.781628 10 H 3.334776 2.245889 3.444449 3.891088 3.382545 11 C 2.877560 2.408603 1.508978 2.488142 3.297352 12 H 3.893041 3.447247 2.243423 3.330771 4.181739 13 H 3.505779 3.719729 1.107508 2.199888 4.172975 14 H 2.201019 1.105754 3.717987 3.506684 2.500830 15 C 2.907038 2.554695 1.544547 2.455909 3.927339 16 H 3.357687 3.362900 2.208734 2.740321 4.430148 17 C 2.485265 1.559051 2.562117 2.940923 3.458874 18 H 2.769105 2.212185 3.363859 3.391383 3.766574 19 O 3.796614 2.500870 3.477815 4.231972 4.648189 20 O 4.247390 3.528945 2.548352 3.815990 5.215872 21 C 4.481756 3.322775 3.235074 4.448655 5.332718 22 H 5.515037 4.322995 4.256664 5.490006 6.386863 23 H 4.469542 3.250573 3.153167 4.431449 5.148551 6 7 8 9 10 6 H 0.000000 7 H 2.920570 0.000000 8 H 2.335859 1.764872 0.000000 9 C 3.454108 3.286943 3.881350 0.000000 10 H 4.261806 4.173762 4.924251 1.080504 0.000000 11 C 3.882630 2.778365 3.452902 1.345658 2.164684 12 H 4.924298 3.372676 4.256022 2.165618 2.615820 13 H 4.209394 2.500270 2.541746 3.357679 4.321212 14 H 2.548432 4.169936 4.215620 2.184763 2.459055 15 C 3.297333 3.432841 2.689267 2.882286 3.872261 16 H 3.456354 3.739315 2.504608 3.913978 4.932772 17 C 2.723431 3.955032 3.342767 2.477649 3.280496 18 H 2.546135 4.462077 3.507021 3.453654 4.213632 19 O 4.092891 5.176513 4.697228 2.924569 3.389301 20 O 4.669719 4.686526 4.071081 3.513244 4.292796 21 C 4.977671 5.286437 4.935582 3.150019 3.631489 22 H 5.924046 6.349791 5.891996 4.191265 4.552760 23 H 5.168961 5.093829 5.121599 2.593415 2.884400 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 2.186603 2.460462 0.000000 14 H 3.356021 4.320270 4.823877 0.000000 15 C 2.483791 3.297053 2.211571 3.536097 0.000000 16 H 3.463948 4.232303 2.550915 4.284574 1.107078 17 C 2.874278 3.862868 3.545743 2.215568 1.584021 18 H 3.902029 4.919511 4.287796 2.551072 2.248052 19 O 3.398832 4.168964 4.340346 2.825608 2.395619 20 O 3.043780 3.536734 2.873845 4.380503 1.450474 21 C 3.101232 3.559340 3.802586 3.928028 2.307103 22 H 4.154610 4.498160 4.709491 4.807224 3.209137 23 H 2.529847 2.783626 3.714845 3.854970 2.749408 16 17 18 19 20 16 H 0.000000 17 C 2.276243 0.000000 18 H 2.460124 1.102591 0.000000 19 O 3.151486 1.436692 2.042716 0.000000 20 O 1.993627 2.363540 3.054284 2.264397 0.000000 21 C 3.126020 2.336660 3.154358 1.474390 1.396435 22 H 3.827388 3.217398 3.833815 2.090216 2.017122 23 H 3.748802 2.775026 3.776165 2.074613 2.098985 21 22 23 21 C 0.000000 22 H 1.094113 0.000000 23 H 1.101481 1.863221 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049406 0.705848 -0.586593 2 6 0 -0.759434 1.306756 0.032288 3 6 0 -0.698963 -1.300631 0.194240 4 6 0 -2.020783 -0.835389 -0.486340 5 1 0 -2.928170 1.106887 -0.043747 6 1 0 -2.163432 1.031887 -1.633823 7 1 0 -2.879958 -1.198581 0.110117 8 1 0 -2.123787 -1.298657 -1.481411 9 6 0 -0.595923 0.760845 1.432171 10 1 0 -0.470506 1.449949 2.254907 11 6 0 -0.563085 -0.581915 1.514088 12 1 0 -0.418668 -1.160412 2.415663 13 1 0 -0.697522 -2.402085 0.309870 14 1 0 -0.795587 2.411787 0.015232 15 6 0 0.420390 -0.818230 -0.754425 16 1 0 0.367351 -1.319762 -1.739957 17 6 0 0.423614 0.764170 -0.825987 18 1 0 0.370253 1.137324 -1.862141 19 8 0 1.711487 1.152721 -0.321510 20 8 0 1.782911 -1.110347 -0.351834 21 6 0 2.266874 -0.021409 0.376194 22 1 0 3.354395 -0.002385 0.257789 23 1 0 1.890749 0.024781 1.410436 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0198851 1.1721219 1.0692497 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.4117292861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001655 0.000750 0.002637 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109683228189 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 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 -0.001245953 -0.000307264 -0.003073425 2 6 0.002627690 0.002038404 0.002331127 3 6 -0.001631740 0.000452883 0.000811999 4 6 -0.000114295 -0.000107545 -0.003048882 5 1 0.000175457 0.000736211 0.001098951 6 1 0.000186674 0.000238087 0.000131889 7 1 0.000860978 -0.000362093 0.000850723 8 1 0.000067260 -0.000087471 0.000133394 9 6 -0.001483770 0.004432496 -0.001987502 10 1 -0.001929621 -0.000413406 -0.000110182 11 6 0.002743360 -0.003910065 -0.002780662 12 1 -0.001319954 -0.001387091 0.000198901 13 1 0.001925555 0.001078707 0.000713407 14 1 0.001632698 -0.000029161 0.000854087 15 6 0.005364216 -0.006325226 0.010499402 16 1 -0.000599300 -0.001439340 0.000068681 17 6 -0.010328437 0.004088839 -0.000878851 18 1 0.003257308 -0.000536292 0.001275366 19 8 0.000631154 0.006134579 -0.002949492 20 8 -0.021434526 0.013631091 -0.002807156 21 6 0.017976008 -0.020437720 -0.003350269 22 1 0.001696206 -0.001367606 0.001231199 23 1 0.000943033 0.003878981 0.000787297 ------------------------------------------------------------------- Cartesian Forces: Max 0.021434526 RMS 0.005260695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020511587 RMS 0.002163038 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -9.80D-03 DEPred=-8.72D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 3.2524D+00 1.4733D+00 Trust test= 1.12D+00 RLast= 4.91D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00508 0.00797 0.00884 0.01085 Eigenvalues --- 0.02070 0.02130 0.02871 0.03200 0.03687 Eigenvalues --- 0.03975 0.04524 0.04727 0.04864 0.04990 Eigenvalues --- 0.05095 0.05184 0.05845 0.06726 0.07195 Eigenvalues --- 0.07648 0.07857 0.07984 0.08019 0.08233 Eigenvalues --- 0.08600 0.08791 0.09378 0.09903 0.10455 Eigenvalues --- 0.10753 0.11958 0.12361 0.15321 0.15941 Eigenvalues --- 0.16735 0.18436 0.21887 0.23860 0.25202 Eigenvalues --- 0.26969 0.27152 0.27402 0.28099 0.29702 Eigenvalues --- 0.29864 0.30458 0.31302 0.31441 0.31465 Eigenvalues --- 0.31556 0.31565 0.31577 0.31582 0.31582 Eigenvalues --- 0.31765 0.32176 0.35378 0.36215 0.37443 Eigenvalues --- 0.43101 0.67373 0.86789 RFO step: Lambda=-2.85274655D-03 EMin= 4.46139818D-03 Quartic linear search produced a step of 0.57775. Iteration 1 RMS(Cart)= 0.02786130 RMS(Int)= 0.00127040 Iteration 2 RMS(Cart)= 0.00126355 RMS(Int)= 0.00080245 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00080245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93251 -0.00001 0.01160 -0.00518 0.00653 2.93904 R2 2.91917 -0.00187 0.01345 -0.00884 0.00480 2.92397 R3 2.09388 -0.00130 0.00359 -0.00840 -0.00481 2.08907 R4 2.08384 -0.00006 0.00442 -0.00376 0.00066 2.08450 R5 2.85619 0.00121 -0.00107 0.01077 0.00993 2.86613 R6 2.08957 0.00068 0.00049 0.00172 0.00221 2.09179 R7 2.94618 -0.00047 -0.01773 0.00358 -0.01395 2.93223 R8 2.94388 -0.00090 0.00648 -0.00430 0.00219 2.94607 R9 2.85156 0.00196 -0.00091 0.01149 0.01066 2.86222 R10 2.09289 0.00014 -0.00141 0.00083 -0.00058 2.09231 R11 2.91877 0.00280 -0.00749 0.01088 0.00281 2.92158 R12 2.09227 -0.00123 0.00199 -0.00735 -0.00536 2.08691 R13 2.08333 0.00006 0.00393 -0.00294 0.00099 2.08432 R14 2.04186 -0.00099 -0.00415 -0.00183 -0.00599 2.03587 R15 2.54292 -0.00468 -0.00187 0.00088 -0.00061 2.54232 R16 2.04261 -0.00130 -0.00346 -0.00225 -0.00570 2.03691 R17 2.09207 0.00007 -0.00135 0.00074 -0.00061 2.09147 R18 2.99337 -0.00329 -0.03049 -0.00508 -0.03588 2.95749 R19 2.74100 -0.00073 -0.00608 -0.00045 -0.00672 2.73428 R20 2.08359 0.00069 -0.00977 0.00747 -0.00230 2.08129 R21 2.71495 0.00232 -0.00263 0.01854 0.01617 2.73112 R22 2.78619 -0.00730 -0.07276 -0.01612 -0.08919 2.69701 R23 2.63888 0.02051 0.01830 0.03326 0.05153 2.69040 R24 2.06757 0.00145 0.00467 0.00490 0.00957 2.07714 R25 2.08150 -0.00071 0.00653 -0.00154 0.00499 2.08649 A1 1.92310 -0.00026 -0.00493 0.00145 -0.00374 1.91936 A2 1.90046 0.00027 0.00478 0.00078 0.00571 1.90617 A3 1.92859 -0.00001 -0.00052 -0.00127 -0.00186 1.92672 A4 1.92198 0.00033 0.00705 -0.00128 0.00567 1.92766 A5 1.93750 -0.00031 -0.00286 -0.00247 -0.00512 1.93238 A6 1.85068 0.00000 -0.00310 0.00285 -0.00026 1.85042 A7 1.89594 -0.00175 -0.00760 -0.01828 -0.02630 1.86964 A8 1.93226 0.00041 0.01123 0.00574 0.01717 1.94943 A9 1.85092 0.00057 0.00364 -0.00227 0.00173 1.85265 A10 1.95927 0.00006 -0.00250 0.00009 -0.00223 1.95703 A11 1.87768 0.00167 0.00531 0.02062 0.02644 1.90412 A12 1.94348 -0.00092 -0.00998 -0.00605 -0.01651 1.92697 A13 1.89260 -0.00164 -0.00821 -0.01436 -0.02277 1.86983 A14 1.92168 0.00057 0.00945 0.01473 0.02446 1.94614 A15 1.82690 0.00066 0.00947 0.00304 0.01254 1.83944 A16 1.96303 -0.00002 -0.00324 -0.00180 -0.00489 1.95814 A17 1.89991 0.00132 0.00308 0.01067 0.01396 1.91387 A18 1.95390 -0.00087 -0.00971 -0.01216 -0.02217 1.93173 A19 1.91988 -0.00013 -0.00597 0.00323 -0.00309 1.91680 A20 1.92609 0.00028 0.00781 -0.00359 0.00428 1.93037 A21 1.93794 -0.00042 -0.00088 -0.00410 -0.00489 1.93305 A22 1.90193 0.00022 0.00417 0.00063 0.00485 1.90679 A23 1.92635 0.00000 -0.00245 0.00104 -0.00130 1.92504 A24 1.85032 0.00007 -0.00225 0.00277 0.00049 1.85081 A25 2.07996 -0.00020 -0.00645 -0.00557 -0.01349 2.06647 A26 2.00362 0.00013 -0.00325 -0.00165 -0.00537 1.99825 A27 2.19840 0.00006 0.01606 0.00445 0.01914 2.21753 A28 2.00405 -0.00011 0.00036 -0.00198 -0.00203 2.00202 A29 2.07907 0.00008 -0.00991 -0.00426 -0.01532 2.06375 A30 2.19948 0.00002 0.01408 0.00465 0.01761 2.21709 A31 1.95041 0.00049 0.00750 0.00353 0.01112 1.96152 A32 1.91902 -0.00098 0.00040 -0.00243 -0.00151 1.91751 A33 2.03464 -0.00140 -0.01897 -0.03375 -0.05320 1.98144 A34 1.99593 0.00051 -0.01038 0.00554 -0.00529 1.99064 A35 1.77302 0.00013 0.01502 0.00641 0.02248 1.79550 A36 1.78423 0.00136 0.00551 0.02136 0.02604 1.81027 A37 1.89785 0.00069 0.00994 0.00307 0.01216 1.91000 A38 1.94210 0.00103 0.01558 0.00995 0.02399 1.96609 A39 1.97447 -0.00254 -0.01523 -0.01058 -0.02424 1.95022 A40 1.96107 -0.00002 0.00913 0.01656 0.02485 1.98592 A41 1.82982 0.00174 -0.00362 0.00025 -0.00391 1.82590 A42 1.85650 -0.00095 -0.01675 -0.01998 -0.03694 1.81957 A43 1.86342 0.00320 0.02021 0.00472 0.02389 1.88731 A44 1.88937 -0.00163 0.00050 -0.00248 -0.00632 1.88305 A45 1.81701 -0.00282 0.00934 0.02363 0.03095 1.84796 A46 1.88532 -0.00002 0.00686 -0.00703 -0.00027 1.88505 A47 1.85699 0.00283 0.04600 0.01700 0.06396 1.92095 A48 1.87719 0.00266 -0.01054 0.00214 -0.00858 1.86861 A49 1.98655 -0.00194 -0.03563 -0.02437 -0.06203 1.92452 A50 2.02673 -0.00092 -0.00749 -0.00695 -0.01761 2.00912 D1 -0.92861 -0.00134 -0.01011 -0.01271 -0.02278 -0.95139 D2 -3.08751 -0.00049 -0.00928 -0.00419 -0.01320 -3.10071 D3 1.08524 0.00004 -0.00569 0.00128 -0.00396 1.08128 D4 1.18106 -0.00092 -0.00144 -0.01290 -0.01448 1.16658 D5 -0.97784 -0.00007 -0.00061 -0.00437 -0.00490 -0.98274 D6 -3.08827 0.00047 0.00298 0.00110 0.00434 -3.08393 D7 -3.07614 -0.00076 -0.00268 -0.00972 -0.01252 -3.08866 D8 1.04814 0.00009 -0.00185 -0.00119 -0.00293 1.04521 D9 -1.06229 0.00062 0.00173 0.00428 0.00630 -1.05599 D10 -0.00837 -0.00004 -0.00236 -0.00225 -0.00450 -0.01287 D11 2.09076 0.00032 0.00401 -0.00168 0.00228 2.09304 D12 -2.14590 0.00033 0.00554 -0.00302 0.00252 -2.14338 D13 -2.10510 -0.00042 -0.00966 -0.00333 -0.01283 -2.11793 D14 -0.00598 -0.00006 -0.00330 -0.00276 -0.00605 -0.01203 D15 2.04055 -0.00005 -0.00176 -0.00410 -0.00581 2.03474 D16 2.13394 -0.00045 -0.00849 -0.00455 -0.01288 2.12105 D17 -2.05012 -0.00008 -0.00212 -0.00398 -0.00610 -2.05623 D18 -0.00360 -0.00007 -0.00059 -0.00532 -0.00586 -0.00946 D19 -2.20671 0.00142 0.07708 -0.03446 0.04202 -2.16469 D20 0.98468 0.00160 0.01338 0.02203 0.03536 1.02004 D21 -0.06403 0.00074 0.08433 -0.03998 0.04395 -0.02008 D22 3.12735 0.00093 0.02062 0.01651 0.03729 -3.11854 D23 2.08006 0.00077 0.07386 -0.03325 0.04008 2.12014 D24 -1.01174 0.00096 0.01015 0.02324 0.03342 -0.97832 D25 -1.04175 0.00010 -0.00239 -0.00424 -0.00703 -1.04879 D26 1.12730 0.00125 0.02539 0.02564 0.05157 1.17887 D27 -3.06704 -0.00100 0.00451 -0.00032 0.00431 -3.06272 D28 0.98448 -0.00085 -0.00684 -0.01661 -0.02393 0.96055 D29 -3.12965 0.00030 0.02094 0.01328 0.03467 -3.09497 D30 -1.04080 -0.00195 0.00007 -0.01268 -0.01258 -1.05339 D31 3.13826 -0.00023 -0.01272 -0.00638 -0.01955 3.11870 D32 -0.97587 0.00092 0.01506 0.02350 0.03905 -0.93682 D33 1.11297 -0.00133 -0.00582 -0.00246 -0.00821 1.10476 D34 0.94113 0.00129 0.01274 0.01154 0.02416 0.96528 D35 -1.17255 0.00089 0.00416 0.01355 0.01774 -1.15481 D36 3.08550 0.00068 0.00582 0.00925 0.01506 3.10056 D37 3.09562 0.00055 0.00944 0.00929 0.01842 3.11405 D38 0.98195 0.00014 0.00086 0.01130 0.01200 0.99395 D39 -1.04319 -0.00007 0.00252 0.00700 0.00933 -1.03386 D40 -1.08469 0.00019 0.00813 0.00429 0.01245 -1.07224 D41 3.08482 -0.00021 -0.00045 0.00631 0.00603 3.09085 D42 1.05968 -0.00042 0.00121 0.00201 0.00336 1.06304 D43 -0.98212 -0.00155 -0.01574 0.00023 -0.01547 -0.99759 D44 2.19398 -0.00137 -0.07254 0.04720 -0.02475 2.16923 D45 -3.11154 -0.00111 -0.01982 -0.00721 -0.02737 -3.13891 D46 0.06456 -0.00093 -0.07662 0.03976 -0.03665 0.02791 D47 0.99587 -0.00094 -0.00724 0.00184 -0.00562 0.99024 D48 -2.11122 -0.00077 -0.06404 0.04882 -0.01491 -2.12613 D49 -1.12412 -0.00029 0.00558 -0.01865 -0.01285 -1.13697 D50 1.11190 -0.00001 -0.00204 -0.01049 -0.01244 1.09947 D51 3.13114 0.00014 -0.00700 -0.00642 -0.01374 3.11740 D52 3.13832 0.00067 0.00889 -0.00853 0.00057 3.13889 D53 -0.90884 0.00095 0.00127 -0.00037 0.00098 -0.90786 D54 1.11040 0.00109 -0.00369 0.00369 -0.00033 1.11007 D55 0.95719 0.00034 0.01768 -0.00553 0.01221 0.96940 D56 -3.08998 0.00062 0.01005 0.00264 0.01263 -3.07735 D57 -1.07074 0.00076 0.00509 0.00670 0.01132 -1.05942 D58 -0.00262 -0.00016 -0.00001 -0.01491 -0.01501 -0.01763 D59 3.10170 -0.00035 0.05915 -0.06586 -0.00557 3.09613 D60 -3.09050 0.00005 -0.06622 0.04638 -0.02118 -3.11168 D61 0.01382 -0.00014 -0.00706 -0.00457 -0.01174 0.00208 D62 -0.05139 0.00009 0.00448 0.00898 0.01361 -0.03778 D63 -2.20917 -0.00170 -0.02767 -0.01722 -0.04511 -2.25428 D64 2.06507 -0.00157 -0.01024 -0.00173 -0.01085 2.05422 D65 2.15928 0.00034 0.00676 0.01611 0.02320 2.18248 D66 0.00150 -0.00145 -0.02539 -0.01009 -0.03552 -0.03402 D67 -2.00745 -0.00132 -0.00796 0.00540 -0.00126 -2.00871 D68 -2.22345 0.00144 0.02343 0.03749 0.06199 -2.16146 D69 1.90196 -0.00035 -0.00873 0.01129 0.00327 1.90523 D70 -0.10699 -0.00022 0.00871 0.02679 0.03753 -0.06946 D71 -1.61128 -0.00213 -0.03209 -0.05738 -0.08843 -1.69971 D72 2.54778 -0.00207 -0.04213 -0.04780 -0.08855 2.45923 D73 0.48176 -0.00314 -0.03799 -0.06356 -0.10109 0.38067 D74 1.78732 -0.00080 0.00788 0.00482 0.01314 1.80046 D75 -0.27794 -0.00137 0.00634 0.00656 0.01356 -0.26437 D76 -2.35857 -0.00174 0.00569 -0.00313 0.00409 -2.35448 D77 0.58355 -0.00256 -0.02950 -0.04278 -0.07302 0.51053 D78 2.57549 -0.00088 -0.03427 -0.03223 -0.06814 2.50735 D79 -1.52016 -0.00028 -0.01380 -0.03444 -0.04910 -1.56926 D80 -0.67003 0.00345 0.04212 0.06723 0.10988 -0.56015 D81 -2.66775 0.00366 0.03436 0.06336 0.09951 -2.56824 D82 1.34430 0.00418 0.08664 0.09006 0.17299 1.51729 Item Value Threshold Converged? Maximum Force 0.020512 0.000450 NO RMS Force 0.002163 0.000300 NO Maximum Displacement 0.128944 0.001800 NO RMS Displacement 0.027977 0.001200 NO Predicted change in Energy=-3.345344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.070041 0.230031 0.044975 2 6 0 -0.521112 0.347693 -0.031487 3 6 0 -1.593800 2.723545 -0.082808 4 6 0 -2.709713 1.638305 0.003518 5 1 0 -2.430585 -0.382961 -0.801399 6 1 0 -2.369948 -0.307994 0.960041 7 1 0 -3.380014 1.735110 -0.868779 8 1 0 -3.340093 1.807604 0.892622 9 6 0 -0.195625 1.160465 -1.269956 10 1 0 0.461039 0.729819 -2.007511 11 6 0 -0.739946 2.390624 -1.288701 12 1 0 -0.609669 3.146649 -2.045860 13 1 0 -2.022460 3.742662 -0.142384 14 1 0 -0.035419 -0.646881 -0.045890 15 6 0 -0.758763 2.557037 1.207623 16 1 0 -1.340328 2.792504 2.119351 17 6 0 -0.086136 1.144053 1.227196 18 1 0 -0.253584 0.585296 2.161420 19 8 0 1.333334 1.415781 1.224637 20 8 0 0.359782 3.470827 1.293745 21 6 0 1.523749 2.780233 0.851949 22 1 0 2.371642 3.175006 1.429372 23 1 0 1.624437 2.862888 -0.244463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555272 0.000000 3 C 2.541799 2.607291 0.000000 4 C 1.547298 2.541039 1.558993 0.000000 5 H 1.105486 2.184653 3.296507 2.193471 0.000000 6 H 1.103069 2.198010 3.298510 2.195098 1.764077 7 H 2.194593 3.286230 2.187536 1.104345 2.322107 8 H 2.195512 3.306354 2.199989 1.102972 2.914702 9 C 2.471475 1.516689 2.409861 2.858445 2.756221 10 H 3.296795 2.239489 3.449897 3.863063 3.324827 11 C 2.866357 2.408743 1.514622 2.473013 3.284584 12 H 3.874395 3.449593 2.236314 3.299278 4.162038 13 H 3.517946 3.713780 1.107204 2.218541 4.197813 14 H 2.217413 1.106925 3.713447 3.518006 2.525325 15 C 2.913101 2.544224 1.546036 2.469847 3.933796 16 H 3.376653 3.357725 2.217771 2.772028 4.450058 17 C 2.483740 1.551669 2.546362 2.936806 3.455924 18 H 2.811595 2.221906 3.377106 3.434812 3.801993 19 O 3.792172 2.481457 3.462337 4.229288 4.637605 20 O 4.238658 3.505165 2.503960 3.800608 5.198794 21 C 4.479962 3.298358 3.255165 4.466099 5.326923 22 H 5.506176 4.300678 4.267931 5.496788 6.379408 23 H 4.545864 3.312846 3.225306 4.510649 5.223879 6 7 8 9 10 6 H 0.000000 7 H 2.922173 0.000000 8 H 2.328408 1.763344 0.000000 9 C 3.443391 3.260597 3.870816 0.000000 10 H 4.230592 4.130498 4.901123 1.077336 0.000000 11 C 3.872503 2.752452 3.443667 1.345335 2.171941 12 H 4.905974 3.324571 4.228821 2.172184 2.643663 13 H 4.212351 2.529994 2.559657 3.358048 4.327089 14 H 2.564521 4.187762 4.222106 2.188723 2.447393 15 C 3.296304 3.443541 2.706316 2.899299 3.894064 16 H 3.466584 3.769261 2.544396 3.932086 4.952836 17 C 2.719487 3.948683 3.337736 2.499605 3.306708 18 H 2.592349 4.503193 3.553931 3.479730 4.232205 19 O 4.093374 5.167206 4.701562 2.936988 3.417341 20 O 4.673571 4.655674 4.076308 3.495542 4.292048 21 C 4.970886 5.300951 4.960305 3.175276 3.675604 22 H 5.902053 6.358958 5.897610 4.235045 4.630498 23 H 5.240271 5.167803 5.201264 2.694904 3.001969 11 12 13 14 15 11 C 0.000000 12 H 1.077885 0.000000 13 H 2.187897 2.444265 0.000000 14 H 3.356691 4.326721 4.819309 0.000000 15 C 2.501935 3.309837 2.196624 3.515625 0.000000 16 H 3.483788 4.243614 2.546282 4.268539 1.106757 17 C 2.882906 3.872644 3.518221 2.197900 1.565035 18 H 3.924167 4.938474 4.290151 2.537337 2.247820 19 O 3.400835 4.179391 4.306330 2.782499 2.383196 20 O 3.007535 3.492548 2.794895 4.348141 1.446917 21 C 3.139824 3.617047 3.806648 3.870689 2.320815 22 H 4.205372 4.578892 4.701147 4.751543 3.198514 23 H 2.627504 2.883883 3.752903 3.887549 2.807444 16 17 18 19 20 16 H 0.000000 17 C 2.255290 0.000000 18 H 2.460599 1.101373 0.000000 19 O 3.137571 1.445246 2.021281 0.000000 20 O 2.008014 2.370053 3.074958 2.275037 0.000000 21 C 3.131996 2.325860 3.113098 1.427195 1.423701 22 H 3.794878 3.194733 3.759562 2.053015 2.038010 23 H 3.792414 2.836589 3.808236 2.082574 2.082073 21 22 23 21 C 0.000000 22 H 1.099175 0.000000 23 H 1.104123 1.859424 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043107 0.726809 -0.576055 2 6 0 -0.737110 1.304783 0.039732 3 6 0 -0.697110 -1.299367 0.161270 4 6 0 -2.026834 -0.818286 -0.495125 5 1 0 -2.913901 1.133005 -0.029409 6 1 0 -2.156360 1.061658 -1.620952 7 1 0 -2.880839 -1.185188 0.101227 8 1 0 -2.141532 -1.263440 -1.497737 9 6 0 -0.616817 0.740236 1.442287 10 1 0 -0.526713 1.428905 2.265858 11 6 0 -0.583872 -0.603381 1.501740 12 1 0 -0.463661 -1.211381 2.383625 13 1 0 -0.668218 -2.401896 0.258710 14 1 0 -0.737172 2.411695 0.034365 15 6 0 0.426706 -0.804642 -0.778152 16 1 0 0.387813 -1.288081 -1.772980 17 6 0 0.427542 0.759580 -0.828608 18 1 0 0.423513 1.171046 -1.850225 19 8 0 1.716001 1.140950 -0.296473 20 8 0 1.756214 -1.133682 -0.311557 21 6 0 2.277780 0.006599 0.362722 22 1 0 3.363093 0.015635 0.188941 23 1 0 1.973192 -0.004092 1.423948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0251382 1.1739465 1.0694817 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.5065921275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005421 0.002239 0.002195 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112982568812 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9970 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 -0.000214153 0.000047522 -0.000267516 2 6 -0.001854124 -0.000205455 -0.001443521 3 6 -0.002944553 -0.001692831 -0.001410799 4 6 0.000963931 0.000569916 -0.000121909 5 1 0.000128122 0.000628186 0.000272694 6 1 0.000185514 0.000089277 -0.000045972 7 1 0.000453421 -0.000326996 -0.000062858 8 1 0.000094557 0.000015305 -0.000094814 9 6 -0.000226118 0.005134147 0.003119095 10 1 -0.001092077 0.000484124 -0.001396059 11 6 0.002527122 -0.003751705 0.001260451 12 1 -0.000303752 -0.001418440 -0.001383192 13 1 0.000100879 0.000104130 -0.000026784 14 1 -0.000030147 -0.000146173 -0.000076411 15 6 0.002756307 -0.000948032 0.005570727 16 1 -0.000740142 -0.000280104 -0.000397094 17 6 -0.002579081 0.001447562 -0.001702867 18 1 0.000064279 -0.001544101 0.001156112 19 8 -0.000619613 -0.009661200 0.001811531 20 8 -0.010483906 0.005819612 -0.000866358 21 6 0.012584318 0.006578260 -0.005608910 22 1 0.000452270 -0.000812234 0.000545427 23 1 0.000776944 -0.000130767 0.001169029 ------------------------------------------------------------------- Cartesian Forces: Max 0.012584318 RMS 0.002998656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010435496 RMS 0.001438789 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.30D-03 DEPred=-3.35D-03 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 3.2524D+00 1.1991D+00 Trust test= 9.86D-01 RLast= 4.00D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00509 0.00784 0.00870 0.01086 Eigenvalues --- 0.01861 0.02090 0.02847 0.03148 0.03713 Eigenvalues --- 0.03891 0.04546 0.04686 0.04910 0.04994 Eigenvalues --- 0.05065 0.05193 0.05872 0.06974 0.07536 Eigenvalues --- 0.07559 0.07949 0.07967 0.08159 0.08260 Eigenvalues --- 0.08501 0.08965 0.09422 0.09934 0.10224 Eigenvalues --- 0.11221 0.12080 0.12396 0.15361 0.15959 Eigenvalues --- 0.16710 0.18345 0.22248 0.23995 0.25071 Eigenvalues --- 0.26941 0.27176 0.27485 0.29117 0.29708 Eigenvalues --- 0.30251 0.30807 0.31316 0.31447 0.31469 Eigenvalues --- 0.31559 0.31565 0.31581 0.31582 0.31584 Eigenvalues --- 0.31992 0.32370 0.35463 0.36413 0.37534 Eigenvalues --- 0.43819 0.66474 0.80648 RFO step: Lambda=-1.35880450D-03 EMin= 4.46413392D-03 Quartic linear search produced a step of 0.08273. Iteration 1 RMS(Cart)= 0.01774650 RMS(Int)= 0.00044372 Iteration 2 RMS(Cart)= 0.00042251 RMS(Int)= 0.00021071 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00021071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93904 -0.00088 0.00054 -0.00095 -0.00038 2.93866 R2 2.92397 -0.00150 0.00040 -0.00396 -0.00363 2.92034 R3 2.08907 -0.00060 -0.00040 -0.00241 -0.00281 2.08625 R4 2.08450 -0.00013 0.00005 -0.00024 -0.00019 2.08431 R5 2.86613 -0.00062 0.00082 -0.00195 -0.00093 2.86520 R6 2.09179 0.00012 0.00018 0.00066 0.00084 2.09262 R7 2.93223 0.00050 -0.00115 -0.00166 -0.00278 2.92945 R8 2.94607 -0.00158 0.00018 -0.00633 -0.00622 2.93985 R9 2.86222 0.00011 0.00088 0.00013 0.00096 2.86318 R10 2.09231 0.00006 -0.00005 -0.00004 -0.00009 2.09222 R11 2.92158 0.00200 0.00023 0.00624 0.00636 2.92794 R12 2.08691 -0.00025 -0.00044 -0.00123 -0.00167 2.08524 R13 2.08432 -0.00013 0.00008 -0.00022 -0.00013 2.08418 R14 2.03587 0.00010 -0.00050 0.00026 -0.00023 2.03564 R15 2.54232 -0.00520 -0.00005 -0.01235 -0.01223 2.53009 R16 2.03691 -0.00006 -0.00047 -0.00074 -0.00121 2.03570 R17 2.09147 0.00000 -0.00005 -0.00054 -0.00059 2.09088 R18 2.95749 0.00102 -0.00297 -0.00697 -0.01012 2.94737 R19 2.73428 0.00136 -0.00056 -0.00171 -0.00235 2.73193 R20 2.08129 0.00175 -0.00019 0.00592 0.00573 2.08703 R21 2.73112 0.00274 0.00134 0.00362 0.00501 2.73613 R22 2.69701 0.00937 -0.00738 0.02631 0.01900 2.71601 R23 2.69040 0.01044 0.00426 0.01189 0.01619 2.70659 R24 2.07714 0.00034 0.00079 -0.00064 0.00016 2.07730 R25 2.08649 -0.00110 0.00041 -0.00611 -0.00570 2.08080 A1 1.91936 -0.00019 -0.00031 -0.00015 -0.00046 1.91890 A2 1.90617 0.00014 0.00047 0.00103 0.00148 1.90765 A3 1.92672 -0.00003 -0.00015 -0.00117 -0.00130 1.92542 A4 1.92766 -0.00040 0.00047 -0.00245 -0.00197 1.92568 A5 1.93238 0.00040 -0.00042 0.00108 0.00065 1.93303 A6 1.85042 0.00008 -0.00002 0.00169 0.00167 1.85209 A7 1.86964 -0.00030 -0.00218 0.00234 0.00023 1.86987 A8 1.94943 -0.00033 0.00142 -0.00086 0.00055 1.94998 A9 1.85265 0.00084 0.00014 0.00172 0.00183 1.85448 A10 1.95703 0.00047 -0.00018 0.00065 0.00037 1.95741 A11 1.90412 -0.00040 0.00219 -0.00402 -0.00173 1.90239 A12 1.92697 -0.00027 -0.00137 0.00018 -0.00120 1.92577 A13 1.86983 -0.00040 -0.00188 -0.00312 -0.00496 1.86487 A14 1.94614 -0.00035 0.00202 0.00225 0.00427 1.95041 A15 1.83944 0.00090 0.00104 0.00715 0.00818 1.84762 A16 1.95814 0.00046 -0.00040 -0.00104 -0.00144 1.95671 A17 1.91387 -0.00032 0.00115 -0.00250 -0.00138 1.91249 A18 1.93173 -0.00027 -0.00183 -0.00232 -0.00417 1.92757 A19 1.91680 0.00023 -0.00026 -0.00070 -0.00106 1.91574 A20 1.93037 -0.00053 0.00035 -0.00463 -0.00428 1.92609 A21 1.93305 0.00022 -0.00040 0.00251 0.00217 1.93522 A22 1.90679 0.00000 0.00040 -0.00124 -0.00080 1.90599 A23 1.92504 -0.00010 -0.00011 0.00187 0.00176 1.92680 A24 1.85081 0.00016 0.00004 0.00222 0.00225 1.85305 A25 2.06647 0.00084 -0.00112 0.00661 0.00412 2.07058 A26 1.99825 0.00088 -0.00044 0.00236 0.00147 1.99972 A27 2.21753 -0.00168 0.00158 -0.00554 -0.00531 2.21222 A28 2.00202 0.00034 -0.00017 -0.00052 -0.00061 2.00141 A29 2.06375 0.00129 -0.00127 0.00809 0.00631 2.07006 A30 2.21709 -0.00161 0.00146 -0.00650 -0.00555 2.21155 A31 1.96152 0.00000 0.00092 -0.00543 -0.00451 1.95701 A32 1.91751 -0.00122 -0.00013 -0.00129 -0.00142 1.91609 A33 1.98144 -0.00080 -0.00440 -0.01519 -0.01949 1.96195 A34 1.99064 0.00046 -0.00044 0.00208 0.00162 1.99226 A35 1.79550 -0.00011 0.00186 0.00988 0.01177 1.80727 A36 1.81027 0.00188 0.00215 0.01116 0.01303 1.82330 A37 1.91000 -0.00027 0.00101 0.00037 0.00125 1.91125 A38 1.96609 -0.00005 0.00198 -0.00199 -0.00017 1.96592 A39 1.95022 -0.00026 -0.00201 -0.00237 -0.00411 1.94611 A40 1.98592 0.00023 0.00206 0.00731 0.00940 1.99532 A41 1.82590 0.00104 -0.00032 0.00379 0.00329 1.82919 A42 1.81957 -0.00063 -0.00306 -0.00714 -0.01024 1.80933 A43 1.88731 0.00093 0.00198 -0.00015 0.00148 1.88879 A44 1.88305 0.00091 -0.00052 0.00766 0.00625 1.88930 A45 1.84796 -0.00379 0.00256 -0.00034 0.00179 1.84976 A46 1.88505 0.00086 -0.00002 -0.00407 -0.00408 1.88097 A47 1.92095 -0.00015 0.00529 -0.01164 -0.00619 1.91476 A48 1.86861 0.00213 -0.00071 0.01099 0.01038 1.87899 A49 1.92452 0.00086 -0.00513 0.00156 -0.00363 1.92089 A50 2.00912 -0.00020 -0.00146 0.00364 0.00203 2.01116 D1 -0.95139 0.00058 -0.00188 -0.00020 -0.00215 -0.95354 D2 -3.10071 0.00040 -0.00109 -0.00205 -0.00312 -3.10383 D3 1.08128 0.00039 -0.00033 -0.00287 -0.00313 1.07815 D4 1.16658 0.00006 -0.00120 -0.00266 -0.00393 1.16265 D5 -0.98274 -0.00012 -0.00041 -0.00451 -0.00490 -0.98764 D6 -3.08393 -0.00013 0.00036 -0.00533 -0.00492 -3.08885 D7 -3.08866 0.00023 -0.00104 -0.00067 -0.00179 -3.09045 D8 1.04521 0.00005 -0.00024 -0.00252 -0.00276 1.04245 D9 -1.05599 0.00003 0.00052 -0.00334 -0.00277 -1.05876 D10 -0.01287 0.00000 -0.00037 0.00596 0.00555 -0.00732 D11 2.09304 -0.00019 0.00019 0.00099 0.00115 2.09419 D12 -2.14338 -0.00018 0.00021 0.00242 0.00260 -2.14078 D13 -2.11793 0.00020 -0.00106 0.00635 0.00527 -2.11266 D14 -0.01203 0.00001 -0.00050 0.00138 0.00086 -0.01116 D15 2.03474 0.00003 -0.00048 0.00280 0.00232 2.03706 D16 2.12105 0.00010 -0.00107 0.00511 0.00403 2.12508 D17 -2.05623 -0.00009 -0.00051 0.00014 -0.00038 -2.05660 D18 -0.00946 -0.00007 -0.00048 0.00156 0.00108 -0.00838 D19 -2.16469 0.00072 0.00348 0.06106 0.06466 -2.10003 D20 1.02004 -0.00038 0.00293 -0.01784 -0.01495 1.00509 D21 -0.02008 0.00040 0.00364 0.06199 0.06575 0.04567 D22 -3.11854 -0.00070 0.00308 -0.01691 -0.01386 -3.13240 D23 2.12014 0.00009 0.00332 0.05982 0.06326 2.18340 D24 -0.97832 -0.00101 0.00276 -0.01908 -0.01635 -0.99466 D25 -1.04879 0.00007 -0.00058 -0.00872 -0.00938 -1.05816 D26 1.17887 0.00013 0.00427 -0.00024 0.00402 1.18289 D27 -3.06272 -0.00088 0.00036 -0.01220 -0.01177 -3.07449 D28 0.96055 -0.00003 -0.00198 -0.00704 -0.00900 0.95156 D29 -3.09497 0.00002 0.00287 0.00144 0.00440 -3.09058 D30 -1.05339 -0.00099 -0.00104 -0.01053 -0.01138 -1.06477 D31 3.11870 0.00011 -0.00162 -0.00883 -0.01049 3.10822 D32 -0.93682 0.00016 0.00323 -0.00036 0.00291 -0.93392 D33 1.10476 -0.00084 -0.00068 -0.01232 -0.01287 1.09189 D34 0.96528 -0.00048 0.00200 -0.00092 0.00102 0.96630 D35 -1.15481 0.00003 0.00147 0.00603 0.00746 -1.14735 D36 3.10056 -0.00012 0.00125 0.00300 0.00420 3.10476 D37 3.11405 -0.00040 0.00152 -0.00291 -0.00145 3.11260 D38 0.99395 0.00011 0.00099 0.00404 0.00500 0.99895 D39 -1.03386 -0.00003 0.00077 0.00102 0.00174 -1.03213 D40 -1.07224 -0.00037 0.00103 -0.00008 0.00096 -1.07127 D41 3.09085 0.00014 0.00050 0.00687 0.00741 3.09826 D42 1.06304 0.00000 0.00028 0.00385 0.00415 1.06719 D43 -0.99759 -0.00006 -0.00128 -0.01869 -0.01996 -1.01755 D44 2.16923 -0.00082 -0.00205 -0.06132 -0.06343 2.10580 D45 -3.13891 0.00036 -0.00226 -0.01872 -0.02101 3.12326 D46 0.02791 -0.00040 -0.00303 -0.06134 -0.06448 -0.03657 D47 0.99024 0.00062 -0.00047 -0.01320 -0.01368 0.97656 D48 -2.12613 -0.00014 -0.00123 -0.05582 -0.05715 -2.18328 D49 -1.13697 0.00017 -0.00106 -0.00940 -0.01041 -1.14737 D50 1.09947 -0.00020 -0.00103 -0.01193 -0.01290 1.08657 D51 3.11740 0.00085 -0.00114 -0.00809 -0.00939 3.10801 D52 3.13889 0.00032 0.00005 -0.00834 -0.00826 3.13063 D53 -0.90786 -0.00005 0.00008 -0.01086 -0.01075 -0.91861 D54 1.11007 0.00100 -0.00003 -0.00703 -0.00725 1.10282 D55 0.96940 0.00014 0.00101 -0.00367 -0.00263 0.96678 D56 -3.07735 -0.00023 0.00104 -0.00619 -0.00512 -3.08247 D57 -1.05942 0.00083 0.00094 -0.00235 -0.00161 -1.06103 D58 -0.01763 0.00029 -0.00124 0.02498 0.02370 0.00606 D59 3.09613 0.00118 -0.00046 0.07227 0.07151 -3.11555 D60 -3.11168 -0.00101 -0.00175 -0.06238 -0.06381 3.10770 D61 0.00208 -0.00011 -0.00097 -0.01508 -0.01600 -0.01392 D62 -0.03778 0.00013 0.00113 0.01643 0.01757 -0.02021 D63 -2.25428 0.00024 -0.00373 0.01313 0.00940 -2.24488 D64 2.05422 0.00027 -0.00090 0.01594 0.01520 2.06942 D65 2.18248 -0.00052 0.00192 0.00965 0.01157 2.19405 D66 -0.03402 -0.00042 -0.00294 0.00635 0.00340 -0.03062 D67 -2.00871 -0.00039 -0.00010 0.00916 0.00921 -1.99950 D68 -2.16146 0.00062 0.00513 0.02859 0.03382 -2.12765 D69 1.90523 0.00073 0.00027 0.02529 0.02565 1.93087 D70 -0.06946 0.00076 0.00310 0.02810 0.03145 -0.03802 D71 -1.69971 -0.00028 -0.00732 -0.03728 -0.04449 -1.74420 D72 2.45923 0.00022 -0.00733 -0.02895 -0.03614 2.42309 D73 0.38067 -0.00098 -0.00836 -0.03970 -0.04825 0.33242 D74 1.80046 -0.00033 0.00109 -0.00356 -0.00240 1.79806 D75 -0.26437 -0.00050 0.00112 -0.00504 -0.00373 -0.26810 D76 -2.35448 -0.00093 0.00034 -0.01175 -0.01115 -2.36563 D77 0.51053 -0.00185 -0.00604 -0.02265 -0.02880 0.48173 D78 2.50735 -0.00085 -0.00564 -0.01208 -0.01790 2.48945 D79 -1.56926 -0.00060 -0.00406 -0.01815 -0.02226 -1.59152 D80 -0.56015 0.00248 0.00909 0.04195 0.05100 -0.50915 D81 -2.56824 0.00232 0.00823 0.04172 0.05002 -2.51822 D82 1.51729 0.00056 0.01431 0.02872 0.04276 1.56005 Item Value Threshold Converged? Maximum Force 0.010435 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.103467 0.001800 NO RMS Displacement 0.017703 0.001200 NO Predicted change in Energy=-7.438837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066497 0.231659 0.038663 2 6 0 -0.517845 0.355831 -0.028412 3 6 0 -1.598848 2.722035 -0.078089 4 6 0 -2.710008 1.636227 0.002878 5 1 0 -2.421182 -0.374624 -0.813059 6 1 0 -2.367953 -0.313296 0.948985 7 1 0 -3.375127 1.731536 -0.872427 8 1 0 -3.344293 1.800720 0.890017 9 6 0 -0.188340 1.175078 -1.260935 10 1 0 0.424840 0.731014 -2.027229 11 6 0 -0.748485 2.390844 -1.287559 12 1 0 -0.664422 3.121515 -2.074648 13 1 0 -2.025419 3.742115 -0.135281 14 1 0 -0.027295 -0.636843 -0.043453 15 6 0 -0.754001 2.560256 1.210594 16 1 0 -1.332833 2.803329 2.121686 17 6 0 -0.091076 1.148659 1.233491 18 1 0 -0.257480 0.583052 2.167362 19 8 0 1.333228 1.408876 1.240312 20 8 0 0.358241 3.482463 1.259877 21 6 0 1.541378 2.779861 0.862473 22 1 0 2.377327 3.169516 1.460574 23 1 0 1.672832 2.848473 -0.228607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555069 0.000000 3 C 2.536592 2.601914 0.000000 4 C 1.545379 2.538892 1.555703 0.000000 5 H 1.103998 2.184474 3.287204 2.189223 0.000000 6 H 1.102968 2.196802 3.295396 2.193800 1.763915 7 H 2.189116 3.281614 2.183399 1.103461 2.312887 8 H 2.195340 3.304546 2.198324 1.102901 2.912855 9 C 2.471127 1.516197 2.404524 2.858093 2.754588 10 H 3.274756 2.241582 3.443636 3.842918 3.285801 11 C 2.856238 2.404147 1.515131 2.466221 3.266631 12 H 3.844888 3.443483 2.240309 3.272097 4.111058 13 H 3.515003 3.708251 1.107158 2.218674 4.190890 14 H 2.217969 1.107369 3.708509 3.516524 2.528191 15 C 2.918636 2.539764 1.549401 2.477574 3.935504 16 H 3.389799 3.358180 2.217292 2.783538 4.460563 17 C 2.484108 1.550196 2.543448 2.934439 3.455163 18 H 2.815560 2.222801 3.378840 3.436431 3.805478 19 O 3.793143 2.478919 3.472699 4.234464 4.636033 20 O 4.235380 3.493286 2.489699 3.795100 5.186461 21 C 4.493191 3.303029 3.278570 4.485653 5.334798 22 H 5.513657 4.303014 4.286921 5.509703 6.384045 23 H 4.571841 3.324516 3.277580 4.553286 5.243175 6 7 8 9 10 6 H 0.000000 7 H 2.917752 0.000000 8 H 2.329330 1.764071 0.000000 9 C 3.442342 3.258251 3.870151 0.000000 10 H 4.212853 4.095652 4.884768 1.077214 0.000000 11 C 3.864864 2.739758 3.439230 1.338864 2.163063 12 H 4.882858 3.274951 4.208972 2.162730 2.627401 13 H 4.211807 2.531310 2.561187 3.351364 4.318561 14 H 2.562869 4.183826 4.220848 2.188894 2.451699 15 C 3.306143 3.449067 2.718323 2.889143 3.901191 16 H 3.487126 3.779474 2.562851 3.924690 4.959577 17 C 2.720740 3.944570 3.335653 2.496461 3.327596 18 H 2.596532 4.503227 3.555663 3.479726 4.252299 19 O 4.092614 5.170724 4.706958 2.937017 3.458539 20 O 4.683649 4.642253 4.083358 3.460819 4.287187 21 C 4.985777 5.317978 4.982896 3.174290 3.714137 22 H 5.908417 6.371924 5.910675 4.238755 4.682230 23 H 5.264166 5.209985 5.246012 2.707381 3.045679 11 12 13 14 15 11 C 0.000000 12 H 1.077245 0.000000 13 H 2.187291 2.449205 0.000000 14 H 3.351836 4.319368 4.814168 0.000000 15 C 2.503897 3.334045 2.196514 3.510296 0.000000 16 H 3.483469 4.261131 2.540649 4.269314 1.106445 17 C 2.886330 3.894184 3.513009 2.196058 1.559679 18 H 3.930098 4.960246 4.290390 2.535514 2.251948 19 O 3.418760 4.232339 4.314716 2.772011 2.383922 20 O 2.984276 3.506449 2.774117 4.337740 1.445675 21 C 3.165034 3.689033 3.826681 3.867209 2.331990 22 H 4.234296 4.663940 4.717923 4.746859 3.199828 23 H 2.682085 2.990849 3.805833 3.882286 2.836174 16 17 18 19 20 16 H 0.000000 17 C 2.251396 0.000000 18 H 2.467407 1.104408 0.000000 19 O 3.135156 1.447896 2.017860 0.000000 20 O 2.015855 2.376809 3.099874 2.291450 0.000000 21 C 3.138034 2.337388 3.124835 1.437250 1.432268 22 H 3.786351 3.198194 3.759196 2.058764 2.053028 23 H 3.815749 2.852800 3.820851 2.084584 2.084629 21 22 23 21 C 0.000000 22 H 1.099258 0.000000 23 H 1.101110 1.858148 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039628 0.749434 -0.556446 2 6 0 -0.725609 1.302790 0.064354 3 6 0 -0.708144 -1.298291 0.127855 4 6 0 -2.033214 -0.795337 -0.513578 5 1 0 -2.903596 1.145214 0.005451 6 1 0 -2.156055 1.111221 -1.591866 7 1 0 -2.887007 -1.166449 0.078824 8 1 0 -2.154862 -1.217159 -1.525339 9 6 0 -0.601265 0.705645 1.452450 10 1 0 -0.561417 1.370743 2.298881 11 6 0 -0.596650 -0.632829 1.484450 12 1 0 -0.540338 -1.255827 2.361467 13 1 0 -0.681517 -2.402645 0.201958 14 1 0 -0.715886 2.409947 0.083701 15 6 0 0.428366 -0.790281 -0.794595 16 1 0 0.393296 -1.259251 -1.796123 17 6 0 0.430381 0.769190 -0.819991 18 1 0 0.427398 1.207635 -1.833635 19 8 0 1.723141 1.146207 -0.287984 20 8 0 1.739700 -1.145151 -0.300179 21 6 0 2.294245 -0.002011 0.360957 22 1 0 3.375758 0.004824 0.164358 23 1 0 2.010614 -0.006563 1.424900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0273864 1.1727582 1.0672378 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3665533661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.009015 0.000585 0.002673 Ang= -1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113715601420 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9970 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 0.000285377 -0.000612235 0.000497524 2 6 0.000238811 -0.000692483 -0.000624162 3 6 -0.001120660 0.000191732 -0.000801672 4 6 0.000050609 0.000687282 0.000375698 5 1 0.000025003 -0.000064061 -0.000212989 6 1 0.000128239 -0.000062032 0.000017605 7 1 -0.000346264 -0.000007850 -0.000364153 8 1 0.000074581 0.000011816 -0.000041877 9 6 -0.001419601 -0.004178742 -0.000238217 10 1 0.001275591 0.000647451 -0.000129901 11 6 -0.001593177 0.002691799 0.000358455 12 1 0.000865832 0.000300492 -0.000432929 13 1 -0.000115129 0.000072432 0.000029092 14 1 -0.000148587 -0.000067955 -0.000155504 15 6 0.000899987 0.000277808 0.002634119 16 1 -0.000111383 0.000079903 -0.000114646 17 6 0.001395886 0.000352023 0.000163394 18 1 -0.000527214 -0.000532701 0.000166082 19 8 -0.001532739 -0.002069180 0.000465565 20 8 -0.004159775 0.002172423 -0.000248528 21 6 0.006441827 0.001296077 -0.002252383 22 1 -0.000922782 -0.000585347 0.000600321 23 1 0.000315568 0.000091349 0.000309105 ------------------------------------------------------------------- Cartesian Forces: Max 0.006441827 RMS 0.001354574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004287027 RMS 0.000605346 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -7.33D-04 DEPred=-7.44D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 3.2524D+00 7.2226D-01 Trust test= 9.85D-01 RLast= 2.41D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00513 0.00782 0.01018 0.01186 Eigenvalues --- 0.01546 0.02092 0.02898 0.03090 0.03698 Eigenvalues --- 0.03904 0.04544 0.04682 0.04901 0.05010 Eigenvalues --- 0.05061 0.05199 0.05862 0.06956 0.07510 Eigenvalues --- 0.07598 0.07935 0.07965 0.08164 0.08310 Eigenvalues --- 0.08606 0.08937 0.09407 0.10000 0.10281 Eigenvalues --- 0.11050 0.11961 0.12372 0.15209 0.15973 Eigenvalues --- 0.16677 0.18339 0.21879 0.24061 0.24990 Eigenvalues --- 0.27082 0.27167 0.27449 0.28792 0.29711 Eigenvalues --- 0.30124 0.30843 0.31317 0.31452 0.31469 Eigenvalues --- 0.31561 0.31566 0.31582 0.31582 0.31591 Eigenvalues --- 0.31992 0.32238 0.35491 0.36493 0.37681 Eigenvalues --- 0.43665 0.68598 0.73791 RFO step: Lambda=-5.68345163D-04 EMin= 4.46446666D-03 Quartic linear search produced a step of 0.05706. Iteration 1 RMS(Cart)= 0.01421946 RMS(Int)= 0.00028684 Iteration 2 RMS(Cart)= 0.00031997 RMS(Int)= 0.00013300 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93866 -0.00004 -0.00002 0.00253 0.00253 2.94118 R2 2.92034 0.00110 -0.00021 0.00709 0.00688 2.92723 R3 2.08625 0.00019 -0.00016 -0.00003 -0.00019 2.08607 R4 2.08431 0.00001 -0.00001 0.00065 0.00064 2.08494 R5 2.86520 -0.00034 -0.00005 -0.00223 -0.00217 2.86303 R6 2.09262 0.00000 0.00005 0.00031 0.00036 2.09298 R7 2.92945 0.00128 -0.00016 -0.00028 -0.00040 2.92905 R8 2.93985 0.00010 -0.00035 0.00146 0.00109 2.94094 R9 2.86318 0.00012 0.00005 -0.00077 -0.00079 2.86239 R10 2.09222 0.00011 0.00000 -0.00034 -0.00034 2.09188 R11 2.92794 0.00150 0.00036 0.00244 0.00273 2.93067 R12 2.08524 0.00050 -0.00010 0.00115 0.00106 2.08630 R13 2.08418 -0.00007 -0.00001 0.00027 0.00026 2.08444 R14 2.03564 0.00055 -0.00001 0.00048 0.00047 2.03611 R15 2.53009 0.00290 -0.00070 0.00483 0.00419 2.53428 R16 2.03570 0.00059 -0.00007 0.00036 0.00029 2.03599 R17 2.09088 -0.00002 -0.00003 -0.00124 -0.00128 2.08960 R18 2.94737 0.00125 -0.00058 -0.00762 -0.00829 2.93907 R19 2.73193 0.00050 -0.00013 -0.00274 -0.00295 2.72897 R20 2.08703 0.00049 0.00033 0.00169 0.00202 2.08905 R21 2.73613 0.00016 0.00029 -0.00085 -0.00051 2.73561 R22 2.71601 0.00243 0.00108 0.00689 0.00804 2.72404 R23 2.70659 0.00429 0.00092 0.01764 0.01857 2.72516 R24 2.07730 -0.00058 0.00001 -0.00014 -0.00013 2.07717 R25 2.08080 -0.00026 -0.00032 0.00011 -0.00022 2.08058 A1 1.91890 0.00020 -0.00003 -0.00216 -0.00220 1.91670 A2 1.90765 -0.00013 0.00008 0.00007 0.00014 1.90780 A3 1.92542 -0.00012 -0.00007 -0.00044 -0.00049 1.92493 A4 1.92568 -0.00002 -0.00011 0.00083 0.00073 1.92642 A5 1.93303 0.00000 0.00004 0.00142 0.00145 1.93448 A6 1.85209 0.00006 0.00010 0.00038 0.00047 1.85256 A7 1.86987 -0.00006 0.00001 -0.00458 -0.00451 1.86536 A8 1.94998 0.00005 0.00003 0.00370 0.00374 1.95373 A9 1.85448 -0.00023 0.00010 -0.00206 -0.00199 1.85249 A10 1.95741 -0.00004 0.00002 0.00015 0.00011 1.95751 A11 1.90239 0.00016 -0.00010 0.00387 0.00383 1.90622 A12 1.92577 0.00010 -0.00007 -0.00121 -0.00129 1.92448 A13 1.86487 -0.00007 -0.00028 0.00133 0.00104 1.86591 A14 1.95041 0.00014 0.00024 0.00606 0.00632 1.95673 A15 1.84762 -0.00015 0.00047 0.00459 0.00505 1.85267 A16 1.95671 0.00003 -0.00008 0.00007 -0.00005 1.95666 A17 1.91249 0.00014 -0.00008 -0.00683 -0.00691 1.90557 A18 1.92757 -0.00010 -0.00024 -0.00498 -0.00524 1.92233 A19 1.91574 0.00020 -0.00006 0.00095 0.00084 1.91658 A20 1.92609 -0.00006 -0.00024 0.00037 0.00012 1.92621 A21 1.93522 -0.00007 0.00012 -0.00079 -0.00063 1.93459 A22 1.90599 0.00003 -0.00005 0.00142 0.00141 1.90740 A23 1.92680 -0.00013 0.00010 -0.00154 -0.00144 1.92537 A24 1.85305 0.00003 0.00013 -0.00044 -0.00032 1.85273 A25 2.07058 0.00055 0.00023 0.00296 0.00239 2.07297 A26 1.99972 -0.00002 0.00008 0.00073 0.00047 2.00019 A27 2.21222 -0.00050 -0.00030 -0.00136 -0.00246 2.20976 A28 2.00141 -0.00020 -0.00003 -0.00004 0.00004 2.00145 A29 2.07006 0.00066 0.00036 0.00283 0.00310 2.07317 A30 2.21155 -0.00046 -0.00032 -0.00266 -0.00306 2.20848 A31 1.95701 -0.00023 -0.00026 -0.00088 -0.00117 1.95584 A32 1.91609 -0.00021 -0.00008 -0.00092 -0.00102 1.91507 A33 1.96195 0.00011 -0.00111 -0.01550 -0.01649 1.94546 A34 1.99226 0.00019 0.00009 0.00079 0.00094 1.99320 A35 1.80727 -0.00015 0.00067 0.00720 0.00789 1.81516 A36 1.82330 0.00035 0.00074 0.00959 0.01011 1.83341 A37 1.91125 0.00022 0.00007 0.00537 0.00541 1.91666 A38 1.96592 -0.00041 -0.00001 -0.00290 -0.00298 1.96295 A39 1.94611 0.00033 -0.00023 -0.00077 -0.00089 1.94522 A40 1.99532 -0.00007 0.00054 0.00361 0.00422 1.99954 A41 1.82919 0.00002 0.00019 0.00092 0.00095 1.83014 A42 1.80933 -0.00007 -0.00058 -0.00673 -0.00731 1.80201 A43 1.88879 0.00125 0.00008 0.00981 0.00961 1.89840 A44 1.88930 0.00050 0.00036 0.00748 0.00715 1.89646 A45 1.84976 -0.00184 0.00010 -0.00104 -0.00136 1.84840 A46 1.88097 0.00020 -0.00023 -0.00264 -0.00285 1.87812 A47 1.91476 0.00029 -0.00035 0.00653 0.00633 1.92109 A48 1.87899 0.00025 0.00059 -0.00356 -0.00289 1.87610 A49 1.92089 0.00054 -0.00021 -0.00432 -0.00442 1.91648 A50 2.01116 0.00035 0.00012 0.00448 0.00458 2.01574 D1 -0.95354 -0.00006 -0.00012 -0.00059 -0.00077 -0.95432 D2 -3.10383 -0.00001 -0.00018 0.00000 -0.00019 -3.10402 D3 1.07815 -0.00002 -0.00018 0.00066 0.00051 1.07865 D4 1.16265 -0.00004 -0.00022 -0.00089 -0.00116 1.16148 D5 -0.98764 0.00001 -0.00028 -0.00029 -0.00058 -0.98822 D6 -3.08885 0.00000 -0.00028 0.00037 0.00012 -3.08873 D7 -3.09045 -0.00011 -0.00010 -0.00064 -0.00079 -3.09124 D8 1.04245 -0.00006 -0.00016 -0.00005 -0.00021 1.04224 D9 -1.05876 -0.00006 -0.00016 0.00061 0.00049 -1.05827 D10 -0.00732 -0.00010 0.00032 -0.00500 -0.00471 -0.01202 D11 2.09419 0.00003 0.00007 -0.00238 -0.00234 2.09184 D12 -2.14078 -0.00002 0.00015 -0.00318 -0.00305 -2.14383 D13 -2.11266 -0.00005 0.00030 -0.00422 -0.00393 -2.11660 D14 -0.01116 0.00008 0.00005 -0.00161 -0.00157 -0.01273 D15 2.03706 0.00003 0.00013 -0.00241 -0.00227 2.03478 D16 2.12508 -0.00012 0.00023 -0.00607 -0.00585 2.11923 D17 -2.05660 0.00001 -0.00002 -0.00346 -0.00349 -2.06009 D18 -0.00838 -0.00004 0.00006 -0.00425 -0.00420 -0.01258 D19 -2.10003 -0.00053 0.00369 -0.04575 -0.04213 -2.14216 D20 1.00509 0.00008 -0.00085 0.01828 0.01745 1.02254 D21 0.04567 -0.00053 0.00375 -0.04417 -0.04047 0.00519 D22 -3.13240 0.00008 -0.00079 0.01986 0.01911 -3.11329 D23 2.18340 -0.00031 0.00361 -0.04289 -0.03935 2.14405 D24 -0.99466 0.00030 -0.00093 0.02115 0.02023 -0.97443 D25 -1.05816 0.00015 -0.00054 -0.00506 -0.00565 -1.06381 D26 1.18289 -0.00008 0.00023 0.00186 0.00209 1.18498 D27 -3.07449 -0.00021 -0.00067 -0.00898 -0.00958 -3.08407 D28 0.95156 0.00004 -0.00051 -0.00957 -0.01008 0.94147 D29 -3.09058 -0.00019 0.00025 -0.00265 -0.00235 -3.09293 D30 -1.06477 -0.00031 -0.00065 -0.01350 -0.01401 -1.07879 D31 3.10822 0.00017 -0.00060 -0.00758 -0.00822 3.09999 D32 -0.93392 -0.00006 0.00017 -0.00066 -0.00049 -0.93441 D33 1.09189 -0.00018 -0.00073 -0.01151 -0.01215 1.07973 D34 0.96630 0.00005 0.00006 0.00159 0.00162 0.96792 D35 -1.14735 -0.00002 0.00043 -0.00035 0.00006 -1.14729 D36 3.10476 0.00001 0.00024 0.00022 0.00044 3.10520 D37 3.11260 0.00013 -0.00008 0.00634 0.00621 3.11881 D38 0.99895 0.00006 0.00029 0.00439 0.00465 1.00360 D39 -1.03213 0.00008 0.00010 0.00496 0.00504 -1.02709 D40 -1.07127 0.00000 0.00006 0.00658 0.00662 -1.06465 D41 3.09826 -0.00007 0.00042 0.00463 0.00506 3.10332 D42 1.06719 -0.00005 0.00024 0.00520 0.00544 1.07263 D43 -1.01755 0.00034 -0.00114 0.01478 0.01361 -1.00394 D44 2.10580 0.00044 -0.00362 0.02208 0.01843 2.12423 D45 3.12326 0.00020 -0.00120 0.00628 0.00505 3.12831 D46 -0.03657 0.00030 -0.00368 0.01358 0.00987 -0.02671 D47 0.97656 0.00020 -0.00078 0.01748 0.01666 0.99322 D48 -2.18328 0.00030 -0.00326 0.02479 0.02147 -2.16180 D49 -1.14737 -0.00003 -0.00059 -0.00705 -0.00764 -1.15501 D50 1.08657 -0.00013 -0.00074 -0.00741 -0.00810 1.07847 D51 3.10801 0.00024 -0.00054 -0.00541 -0.00609 3.10191 D52 3.13063 0.00006 -0.00047 -0.00774 -0.00816 3.12247 D53 -0.91861 -0.00003 -0.00061 -0.00810 -0.00863 -0.92724 D54 1.10282 0.00033 -0.00041 -0.00610 -0.00662 1.09621 D55 0.96678 -0.00001 -0.00015 0.00026 0.00011 0.96688 D56 -3.08247 -0.00010 -0.00029 -0.00010 -0.00036 -3.08282 D57 -1.06103 0.00026 -0.00009 0.00190 0.00165 -1.05938 D58 0.00606 -0.00026 0.00135 -0.02298 -0.02166 -0.01560 D59 -3.11555 -0.00038 0.00408 -0.03105 -0.02699 3.14064 D60 3.10770 0.00043 -0.00364 0.04727 0.04353 -3.13196 D61 -0.01392 0.00031 -0.00091 0.03920 0.03820 0.02428 D62 -0.02021 -0.00004 0.00100 0.00710 0.00812 -0.01209 D63 -2.24488 0.00038 0.00054 0.00364 0.00419 -2.24069 D64 2.06942 0.00048 0.00087 0.00942 0.01036 2.07978 D65 2.19405 -0.00037 0.00066 0.00577 0.00644 2.20049 D66 -0.03062 0.00005 0.00019 0.00232 0.00251 -0.02811 D67 -1.99950 0.00014 0.00053 0.00810 0.00868 -1.99082 D68 -2.12765 -0.00026 0.00193 0.02037 0.02236 -2.10529 D69 1.93087 0.00016 0.00146 0.01692 0.01843 1.94930 D70 -0.03802 0.00026 0.00179 0.02270 0.02460 -0.01342 D71 -1.74420 -0.00040 -0.00254 -0.04125 -0.04383 -1.78803 D72 2.42309 -0.00008 -0.00206 -0.03648 -0.03858 2.38451 D73 0.33242 -0.00038 -0.00275 -0.04457 -0.04755 0.28486 D74 1.79806 0.00011 -0.00014 0.01177 0.01177 1.80983 D75 -0.26810 -0.00034 -0.00021 0.00523 0.00522 -0.26289 D76 -2.36563 -0.00024 -0.00064 0.00379 0.00334 -2.36229 D77 0.48173 -0.00053 -0.00164 -0.03604 -0.03767 0.44406 D78 2.48945 -0.00104 -0.00102 -0.04187 -0.04297 2.44648 D79 -1.59152 -0.00027 -0.00127 -0.03375 -0.03498 -1.62650 D80 -0.50915 0.00090 0.00291 0.05323 0.05602 -0.45313 D81 -2.51822 0.00144 0.00285 0.05843 0.06128 -2.45694 D82 1.56005 0.00047 0.00244 0.05812 0.06044 1.62049 Item Value Threshold Converged? Maximum Force 0.004287 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.105740 0.001800 NO RMS Displacement 0.014166 0.001200 NO Predicted change in Energy=-2.963334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071578 0.225440 0.042214 2 6 0 -0.522285 0.354035 -0.032337 3 6 0 -1.608086 2.720688 -0.078311 4 6 0 -2.717807 1.632715 0.004412 5 1 0 -2.428471 -0.384292 -0.805988 6 1 0 -2.366882 -0.317609 0.956093 7 1 0 -3.385370 1.725544 -0.870004 8 1 0 -3.350685 1.797972 0.892584 9 6 0 -0.207634 1.169132 -1.270072 10 1 0 0.433815 0.742016 -2.023093 11 6 0 -0.758099 2.391899 -1.288178 12 1 0 -0.660275 3.127855 -2.068941 13 1 0 -2.029765 3.742859 -0.130747 14 1 0 -0.025089 -0.635555 -0.046319 15 6 0 -0.751483 2.561562 1.204665 16 1 0 -1.322290 2.809787 2.118606 17 6 0 -0.095098 1.151730 1.226094 18 1 0 -0.255989 0.584036 2.160929 19 8 0 1.330035 1.405813 1.233369 20 8 0 0.354321 3.490222 1.220360 21 6 0 1.557999 2.780421 0.864027 22 1 0 2.368673 3.165235 1.498805 23 1 0 1.728787 2.856793 -0.220955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556406 0.000000 3 C 2.540790 2.604251 0.000000 4 C 1.549021 2.541002 1.556280 0.000000 5 H 1.103899 2.185682 3.292939 2.192894 0.000000 6 H 1.103305 2.197871 3.298032 2.198320 1.764418 7 H 2.192830 3.283287 2.185366 1.104020 2.317577 8 H 2.198204 3.307609 2.197884 1.103038 2.915116 9 C 2.467171 1.515050 2.406010 2.853102 2.749658 10 H 3.287755 2.242268 3.444804 3.851862 3.307959 11 C 2.861593 2.405334 1.514713 2.467307 3.275651 12 H 3.856522 3.443962 2.242038 3.281413 4.129981 13 H 3.521917 3.710298 1.106976 2.223595 4.200987 14 H 2.221996 1.107559 3.710966 3.521129 2.533076 15 C 2.924279 2.540843 1.550845 2.483907 3.941202 16 H 3.398776 3.361143 2.217219 2.793345 4.469790 17 C 2.483155 1.549985 2.540125 2.932995 3.454468 18 H 2.813167 2.221313 3.377521 3.436691 3.802622 19 O 3.792506 2.477769 3.475911 4.236372 4.635712 20 O 4.234597 3.489034 2.475837 3.790360 5.182845 21 C 4.514103 3.319397 3.303886 4.509843 5.356893 22 H 5.520858 4.313338 4.301108 5.518524 6.397172 23 H 4.629908 3.371454 3.342693 4.617505 5.303743 6 7 8 9 10 6 H 0.000000 7 H 2.923427 0.000000 8 H 2.334006 1.764416 0.000000 9 C 3.439268 3.250793 3.866690 0.000000 10 H 4.224010 4.108906 4.892714 1.077463 0.000000 11 C 3.868639 2.742526 3.439473 1.341081 2.163995 12 H 4.892296 3.290906 4.216340 2.163255 2.625140 13 H 4.216903 2.540418 2.564102 3.352953 4.319173 14 H 2.567082 4.188643 4.226485 2.188101 2.452739 15 C 3.310730 3.455509 2.726961 2.891186 3.890257 16 H 3.496171 3.789943 2.577069 3.926492 4.951086 17 C 2.718982 3.943194 3.335822 2.498761 3.317353 18 H 2.592386 4.503623 3.558017 3.480868 4.243446 19 O 4.088308 5.173147 4.709465 2.947483 3.442148 20 O 4.687682 4.633465 4.086345 3.450435 4.251935 21 C 5.001095 5.343830 5.006116 3.204385 3.708685 22 H 5.903408 6.386938 5.911681 4.276501 4.692487 23 H 5.313829 5.277839 5.306798 2.774630 3.065442 11 12 13 14 15 11 C 0.000000 12 H 1.077400 0.000000 13 H 2.186749 2.451597 0.000000 14 H 3.353355 4.319457 4.816260 0.000000 15 C 2.498619 3.323477 2.193808 3.509154 0.000000 16 H 3.478378 4.251467 2.535889 4.270832 1.105768 17 C 2.880825 3.883523 3.506837 2.195067 1.555290 18 H 3.926426 4.952400 4.286750 2.532323 2.251792 19 O 3.419191 4.222797 4.314030 2.764262 2.381029 20 O 2.955767 3.461245 2.751942 4.332489 1.444111 21 C 3.185474 3.693744 3.845506 3.873472 2.344704 22 H 4.259346 4.680249 4.726029 4.750106 3.191600 23 H 2.745850 3.032515 3.862637 3.911914 2.875986 16 17 18 19 20 16 H 0.000000 17 C 2.247606 0.000000 18 H 2.468351 1.105477 0.000000 19 O 3.128836 1.447624 2.012749 0.000000 20 O 2.020114 2.381293 3.114975 2.301511 0.000000 21 C 3.141798 2.348714 3.129955 1.441502 1.442093 22 H 3.759482 3.193547 3.740301 2.060289 2.059312 23 H 3.845104 2.885783 3.844234 2.092703 2.089924 21 22 23 21 C 0.000000 22 H 1.099190 0.000000 23 H 1.100994 1.860689 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043582 0.761175 -0.543895 2 6 0 -0.726026 1.302761 0.083108 3 6 0 -0.711334 -1.301315 0.109453 4 6 0 -2.039303 -0.787635 -0.518750 5 1 0 -2.905723 1.152410 0.023769 6 1 0 -2.159241 1.136634 -1.574883 7 1 0 -2.892107 -1.164617 0.072412 8 1 0 -2.165636 -1.197026 -1.535182 9 6 0 -0.609065 0.685935 1.461956 10 1 0 -0.528253 1.337374 2.316369 11 6 0 -0.590532 -0.654964 1.474002 12 1 0 -0.512824 -1.287589 2.342644 13 1 0 -0.677833 -2.406265 0.167406 14 1 0 -0.708680 2.409640 0.117819 15 6 0 0.428144 -0.779690 -0.804119 16 1 0 0.396400 -1.237509 -1.810160 17 6 0 0.425126 0.775583 -0.810976 18 1 0 0.419966 1.230716 -1.818402 19 8 0 1.719782 1.151659 -0.283676 20 8 0 1.726931 -1.149823 -0.292642 21 6 0 2.315893 0.000654 0.347014 22 1 0 3.387005 0.003698 0.100180 23 1 0 2.077301 -0.007170 1.421816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270391 1.1707062 1.0634225 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.1092595536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005503 -0.001581 0.000212 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113929170587 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9970 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 0.000275565 0.000887194 0.000770004 2 6 -0.002089971 -0.001144035 -0.001438357 3 6 -0.001285675 -0.000752028 -0.001094567 4 6 0.000883143 -0.000246253 0.000792552 5 1 -0.000001489 0.000167906 -0.000131674 6 1 0.000027105 0.000309308 -0.000258968 7 1 0.000118027 -0.000106425 -0.000087614 8 1 0.000208816 -0.000167283 -0.000156864 9 6 0.002092983 0.000602467 0.001687283 10 1 -0.000395196 -0.000062784 -0.000781438 11 6 -0.001038044 -0.000227737 -0.000429058 12 1 0.000422911 0.000144632 -0.000377179 13 1 -0.000705897 -0.000183882 -0.000176319 14 1 -0.000495126 -0.000047114 -0.000158146 15 6 -0.000178024 0.000963391 0.000611936 16 1 0.000033884 0.000321422 0.000257304 17 6 0.003428693 -0.000105512 0.000685554 18 1 -0.001027572 -0.000330037 0.000064410 19 8 0.000135183 0.001579054 -0.000896303 20 8 0.001600667 -0.000454824 -0.000287294 21 6 -0.000470536 -0.000013814 0.000201803 22 1 -0.001050612 -0.000599528 0.000185331 23 1 -0.000488835 -0.000534118 0.001017605 ------------------------------------------------------------------- Cartesian Forces: Max 0.003428693 RMS 0.000848482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001607470 RMS 0.000398975 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -2.14D-04 DEPred=-2.96D-04 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 3.2524D+00 5.8130D-01 Trust test= 7.21D-01 RLast= 1.94D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00461 0.00494 0.00740 0.00993 0.01170 Eigenvalues --- 0.01643 0.02099 0.02902 0.03191 0.03721 Eigenvalues --- 0.04011 0.04532 0.04681 0.04926 0.05056 Eigenvalues --- 0.05086 0.05213 0.05875 0.06992 0.07508 Eigenvalues --- 0.07643 0.07939 0.07953 0.08274 0.08302 Eigenvalues --- 0.08709 0.08947 0.09392 0.10159 0.10225 Eigenvalues --- 0.10901 0.11858 0.12387 0.14863 0.15998 Eigenvalues --- 0.16657 0.18348 0.22931 0.24579 0.24896 Eigenvalues --- 0.27169 0.27278 0.27322 0.28125 0.29703 Eigenvalues --- 0.29958 0.30955 0.31391 0.31437 0.31470 Eigenvalues --- 0.31546 0.31567 0.31580 0.31582 0.31596 Eigenvalues --- 0.32028 0.32646 0.35503 0.36601 0.37972 Eigenvalues --- 0.44030 0.69682 0.74221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-5.99792190D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80840 0.19160 Iteration 1 RMS(Cart)= 0.00907781 RMS(Int)= 0.00008603 Iteration 2 RMS(Cart)= 0.00008757 RMS(Int)= 0.00004504 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94118 -0.00072 -0.00048 -0.00187 -0.00234 2.93884 R2 2.92723 -0.00104 -0.00132 -0.00245 -0.00379 2.92344 R3 2.08607 0.00001 0.00004 -0.00007 -0.00003 2.08603 R4 2.08494 -0.00037 -0.00012 -0.00088 -0.00100 2.08394 R5 2.86303 0.00005 0.00042 -0.00090 -0.00046 2.86257 R6 2.09298 -0.00018 -0.00007 -0.00046 -0.00053 2.09245 R7 2.92905 0.00115 0.00008 0.00369 0.00374 2.93278 R8 2.94094 -0.00085 -0.00021 -0.00385 -0.00409 2.93686 R9 2.86239 0.00031 0.00015 0.00010 0.00027 2.86267 R10 2.09188 0.00011 0.00007 0.00018 0.00024 2.09212 R11 2.93067 0.00137 -0.00052 0.00643 0.00592 2.93659 R12 2.08630 -0.00001 -0.00020 0.00058 0.00037 2.08667 R13 2.08444 -0.00027 -0.00005 -0.00078 -0.00083 2.08361 R14 2.03611 0.00034 -0.00009 0.00134 0.00125 2.03736 R15 2.53428 0.00016 -0.00080 0.00109 0.00034 2.53462 R16 2.03599 0.00041 -0.00006 0.00140 0.00134 2.03733 R17 2.08960 0.00027 0.00024 0.00021 0.00046 2.09006 R18 2.93907 0.00090 0.00159 0.00239 0.00395 2.94303 R19 2.72897 0.00009 0.00057 -0.00133 -0.00076 2.72821 R20 2.08905 0.00037 -0.00039 0.00245 0.00206 2.09111 R21 2.73561 -0.00056 0.00010 -0.00023 -0.00014 2.73548 R22 2.72404 -0.00161 -0.00154 0.00067 -0.00088 2.72316 R23 2.72516 -0.00126 -0.00356 0.00640 0.00284 2.72800 R24 2.07717 -0.00088 0.00002 -0.00280 -0.00277 2.07439 R25 2.08058 -0.00112 0.00004 -0.00356 -0.00352 2.07706 A1 1.91670 0.00034 0.00042 0.00174 0.00216 1.91886 A2 1.90780 -0.00008 -0.00003 -0.00030 -0.00032 1.90748 A3 1.92493 -0.00005 0.00009 -0.00062 -0.00054 1.92439 A4 1.92642 -0.00035 -0.00014 -0.00140 -0.00155 1.92487 A5 1.93448 -0.00002 -0.00028 -0.00071 -0.00097 1.93351 A6 1.85256 0.00013 -0.00009 0.00123 0.00114 1.85370 A7 1.86536 0.00025 0.00086 0.00552 0.00637 1.87172 A8 1.95373 -0.00001 -0.00072 -0.00234 -0.00307 1.95065 A9 1.85249 -0.00030 0.00038 -0.00268 -0.00228 1.85020 A10 1.95751 -0.00003 -0.00002 0.00038 0.00037 1.95789 A11 1.90622 0.00002 -0.00073 -0.00372 -0.00444 1.90178 A12 1.92448 0.00007 0.00025 0.00264 0.00289 1.92737 A13 1.86591 0.00015 -0.00020 0.00160 0.00140 1.86731 A14 1.95673 -0.00011 -0.00121 -0.00201 -0.00323 1.95350 A15 1.85267 -0.00033 -0.00097 -0.00039 -0.00134 1.85133 A16 1.95666 -0.00002 0.00001 0.00117 0.00119 1.95785 A17 1.90557 0.00013 0.00132 -0.00176 -0.00046 1.90511 A18 1.92233 0.00016 0.00100 0.00129 0.00229 1.92462 A19 1.91658 0.00031 -0.00016 0.00064 0.00044 1.91702 A20 1.92621 -0.00035 -0.00002 -0.00220 -0.00220 1.92400 A21 1.93459 0.00002 0.00012 -0.00005 0.00007 1.93467 A22 1.90740 -0.00010 -0.00027 -0.00063 -0.00090 1.90650 A23 1.92537 -0.00001 0.00028 0.00116 0.00145 1.92682 A24 1.85273 0.00012 0.00006 0.00106 0.00112 1.85385 A25 2.07297 0.00039 -0.00046 0.00377 0.00308 2.07605 A26 2.00019 0.00005 -0.00009 0.00091 0.00068 2.00087 A27 2.20976 -0.00042 0.00047 -0.00394 -0.00370 2.20606 A28 2.00145 -0.00008 -0.00001 -0.00023 -0.00031 2.00114 A29 2.07317 0.00040 -0.00059 0.00409 0.00332 2.07649 A30 2.20848 -0.00032 0.00059 -0.00346 -0.00305 2.20543 A31 1.95584 -0.00014 0.00022 -0.00289 -0.00266 1.95318 A32 1.91507 -0.00031 0.00019 -0.00034 -0.00016 1.91492 A33 1.94546 0.00080 0.00316 -0.00135 0.00181 1.94727 A34 1.99320 0.00023 -0.00018 0.00119 0.00101 1.99421 A35 1.81516 -0.00015 -0.00151 0.00033 -0.00118 1.81398 A36 1.83341 -0.00039 -0.00194 0.00345 0.00152 1.83494 A37 1.91666 -0.00025 -0.00104 -0.00093 -0.00201 1.91465 A38 1.96295 -0.00034 0.00057 -0.00540 -0.00482 1.95813 A39 1.94522 0.00063 0.00017 0.00243 0.00262 1.94784 A40 1.99954 0.00002 -0.00081 -0.00036 -0.00119 1.99835 A41 1.83014 -0.00018 -0.00018 0.00067 0.00052 1.83065 A42 1.80201 0.00021 0.00140 0.00455 0.00595 1.80796 A43 1.89840 -0.00002 -0.00184 0.00212 0.00029 1.89868 A44 1.89646 -0.00026 -0.00137 0.00202 0.00070 1.89716 A45 1.84840 0.00095 0.00026 0.00421 0.00451 1.85292 A46 1.87812 -0.00054 0.00055 -0.00359 -0.00302 1.87510 A47 1.92109 -0.00057 -0.00121 -0.00180 -0.00304 1.91805 A48 1.87610 -0.00038 0.00055 -0.00552 -0.00496 1.87114 A49 1.91648 -0.00010 0.00085 -0.00109 -0.00026 1.91621 A50 2.01574 0.00068 -0.00088 0.00753 0.00665 2.02239 D1 -0.95432 0.00031 0.00015 0.00080 0.00096 -0.95335 D2 -3.10402 0.00019 0.00004 -0.00196 -0.00190 -3.10592 D3 1.07865 0.00030 -0.00010 -0.00214 -0.00222 1.07643 D4 1.16148 0.00005 0.00022 -0.00002 0.00021 1.16169 D5 -0.98822 -0.00007 0.00011 -0.00278 -0.00266 -0.99088 D6 -3.08873 0.00004 -0.00002 -0.00296 -0.00298 -3.09171 D7 -3.09124 0.00014 0.00015 0.00094 0.00109 -3.09015 D8 1.04224 0.00002 0.00004 -0.00182 -0.00177 1.04047 D9 -1.05827 0.00013 -0.00009 -0.00200 -0.00209 -1.06036 D10 -0.01202 0.00005 0.00090 0.00726 0.00817 -0.00385 D11 2.09184 -0.00010 0.00045 0.00549 0.00594 2.09778 D12 -2.14383 -0.00016 0.00058 0.00540 0.00600 -2.13783 D13 -2.11660 0.00015 0.00075 0.00740 0.00817 -2.10843 D14 -0.01273 0.00000 0.00030 0.00563 0.00593 -0.00680 D15 2.03478 -0.00006 0.00044 0.00554 0.00599 2.04077 D16 2.11923 0.00021 0.00112 0.00718 0.00831 2.12754 D17 -2.06009 0.00006 0.00067 0.00541 0.00608 -2.05401 D18 -0.01258 0.00000 0.00080 0.00533 0.00614 -0.00644 D19 -2.14216 -0.00004 0.00807 0.01325 0.02142 -2.12074 D20 1.02254 -0.00083 -0.00334 -0.01859 -0.02195 1.00059 D21 0.00519 0.00009 0.00775 0.01433 0.02218 0.02737 D22 -3.11329 -0.00070 -0.00366 -0.01750 -0.02120 -3.13449 D23 2.14405 0.00017 0.00754 0.01532 0.02297 2.16702 D24 -0.97443 -0.00062 -0.00388 -0.01651 -0.02040 -0.99483 D25 -1.06381 0.00012 0.00108 -0.00711 -0.00602 -1.06983 D26 1.18498 -0.00033 -0.00040 -0.01266 -0.01305 1.17192 D27 -3.08407 0.00012 0.00184 -0.00880 -0.00697 -3.09104 D28 0.94147 0.00026 0.00193 -0.00387 -0.00193 0.93954 D29 -3.09293 -0.00019 0.00045 -0.00941 -0.00896 -3.10189 D30 -1.07879 0.00026 0.00268 -0.00555 -0.00288 -1.08166 D31 3.09999 0.00028 0.00158 -0.00414 -0.00255 3.09744 D32 -0.93441 -0.00017 0.00009 -0.00969 -0.00958 -0.94399 D33 1.07973 0.00028 0.00233 -0.00583 -0.00349 1.07624 D34 0.96792 -0.00030 -0.00031 -0.00580 -0.00611 0.96181 D35 -1.14729 0.00000 -0.00001 -0.00309 -0.00310 -1.15039 D36 3.10520 -0.00008 -0.00008 -0.00467 -0.00476 3.10044 D37 3.11881 -0.00030 -0.00119 -0.00451 -0.00569 3.11312 D38 1.00360 0.00001 -0.00089 -0.00180 -0.00268 1.00092 D39 -1.02709 -0.00007 -0.00096 -0.00338 -0.00434 -1.03143 D40 -1.06465 -0.00037 -0.00127 -0.00434 -0.00560 -1.07025 D41 3.10332 -0.00006 -0.00097 -0.00163 -0.00259 3.10073 D42 1.07263 -0.00015 -0.00104 -0.00321 -0.00425 1.06838 D43 -1.00394 0.00026 -0.00261 -0.01020 -0.01281 -1.01675 D44 2.12423 0.00020 -0.00353 0.02018 0.01672 2.14094 D45 3.12831 0.00031 -0.00097 -0.00951 -0.01049 3.11782 D46 -0.02671 0.00024 -0.00189 0.02087 0.01904 -0.00767 D47 0.99322 0.00002 -0.00319 -0.01070 -0.01388 0.97934 D48 -2.16180 -0.00005 -0.00411 0.01968 0.01565 -2.14615 D49 -1.15501 0.00004 0.00146 -0.00643 -0.00496 -1.15997 D50 1.07847 0.00000 0.00155 -0.00736 -0.00580 1.07267 D51 3.10191 -0.00020 0.00117 -0.00414 -0.00296 3.09896 D52 3.12247 -0.00003 0.00156 -0.00724 -0.00568 3.11679 D53 -0.92724 -0.00007 0.00165 -0.00817 -0.00652 -0.93375 D54 1.09621 -0.00026 0.00127 -0.00494 -0.00367 1.09253 D55 0.96688 -0.00020 -0.00002 -0.00837 -0.00838 0.95850 D56 -3.08282 -0.00024 0.00007 -0.00930 -0.00922 -3.09204 D57 -1.05938 -0.00043 -0.00032 -0.00608 -0.00637 -1.06575 D58 -0.01560 0.00037 0.00415 0.02061 0.02476 0.00916 D59 3.14064 0.00043 0.00517 -0.01260 -0.00738 3.13326 D60 -3.13196 -0.00051 -0.00834 -0.01428 -0.02250 3.12872 D61 0.02428 -0.00044 -0.00732 -0.04749 -0.05464 -0.03036 D62 -0.01209 -0.00003 -0.00156 0.01187 0.01031 -0.00178 D63 -2.24069 0.00063 -0.00080 0.02033 0.01954 -2.22115 D64 2.07978 0.00049 -0.00199 0.01465 0.01266 2.09244 D65 2.20049 -0.00029 -0.00123 0.00862 0.00739 2.20788 D66 -0.02811 0.00037 -0.00048 0.01708 0.01661 -0.01150 D67 -1.99082 0.00022 -0.00166 0.01140 0.00973 -1.98109 D68 -2.10529 -0.00059 -0.00428 0.01168 0.00739 -2.09790 D69 1.94930 0.00007 -0.00353 0.02014 0.01661 1.96591 D70 -0.01342 -0.00007 -0.00471 0.01446 0.00973 -0.00368 D71 -1.78803 -0.00001 0.00840 -0.02722 -0.01879 -1.80682 D72 2.38451 -0.00017 0.00739 -0.02325 -0.01584 2.36867 D73 0.28486 -0.00019 0.00911 -0.02628 -0.01712 0.26775 D74 1.80983 0.00018 -0.00226 0.00219 -0.00012 1.80971 D75 -0.26289 0.00026 -0.00100 0.00165 0.00062 -0.26226 D76 -2.36229 0.00022 -0.00064 -0.00026 -0.00093 -2.36322 D77 0.44406 -0.00004 0.00722 -0.01772 -0.01052 0.43354 D78 2.44648 -0.00027 0.00823 -0.02366 -0.01543 2.43106 D79 -1.62650 -0.00017 0.00670 -0.01788 -0.01119 -1.63769 D80 -0.45313 0.00004 -0.01073 0.02793 0.01724 -0.43589 D81 -2.45694 0.00038 -0.01174 0.03256 0.02083 -2.43611 D82 1.62049 -0.00014 -0.01158 0.02762 0.01606 1.63655 Item Value Threshold Converged? Maximum Force 0.001607 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.045217 0.001800 NO RMS Displacement 0.009062 0.001200 NO Predicted change in Energy=-1.078891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068984 0.226165 0.042367 2 6 0 -0.521198 0.355714 -0.035856 3 6 0 -1.614159 2.719696 -0.082974 4 6 0 -2.718241 1.629996 0.011047 5 1 0 -2.427573 -0.380409 -0.807360 6 1 0 -2.360852 -0.319641 0.955066 7 1 0 -3.392742 1.719559 -0.858623 8 1 0 -3.343984 1.792953 0.904139 9 6 0 -0.200970 1.175214 -1.268945 10 1 0 0.425004 0.744420 -2.033751 11 6 0 -0.768985 2.389958 -1.296130 12 1 0 -0.663336 3.127694 -2.075172 13 1 0 -2.042843 3.739012 -0.136860 14 1 0 -0.026593 -0.634822 -0.052220 15 6 0 -0.748447 2.566722 1.198427 16 1 0 -1.315954 2.821962 2.112782 17 6 0 -0.094221 1.153667 1.224918 18 1 0 -0.267967 0.585022 2.158166 19 8 0 1.331431 1.404075 1.239651 20 8 0 0.357725 3.494422 1.205520 21 6 0 1.565222 2.777427 0.871094 22 1 0 2.361697 3.161516 1.521553 23 1 0 1.752715 2.847973 -0.209629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555167 0.000000 3 C 2.537769 2.604840 0.000000 4 C 1.547015 2.540274 1.554118 0.000000 5 H 1.103882 2.184345 3.285883 2.189979 0.000000 6 H 1.102775 2.195987 3.297370 2.195446 1.764736 7 H 2.189599 3.283715 2.182947 1.104218 2.311719 8 H 2.196155 3.304143 2.196710 1.102598 2.914196 9 C 2.471782 1.514805 2.406045 2.860394 2.755138 10 H 3.286157 2.244544 3.444624 3.852977 3.302495 11 C 2.857196 2.405792 1.514858 2.466952 3.265692 12 H 3.857290 3.444254 2.244857 3.289080 4.126338 13 H 3.517513 3.711107 1.107104 2.219457 4.191327 14 H 2.218469 1.107277 3.711347 3.518291 2.529756 15 C 2.925491 2.542371 1.553977 2.483428 3.940587 16 H 3.404679 3.366105 2.218271 2.793651 4.474160 17 C 2.481608 1.551962 2.544256 2.930163 3.453705 18 H 2.801615 2.220459 3.375170 3.421393 3.793455 19 O 3.792596 2.481574 3.486646 4.237966 4.637322 20 O 4.233597 3.487836 2.479666 3.790042 5.179178 21 C 4.516988 3.322709 3.319946 4.517116 5.360182 22 H 5.516812 4.313830 4.310121 5.516607 6.395794 23 H 4.641418 3.378199 3.371697 4.639139 5.315500 6 7 8 9 10 6 H 0.000000 7 H 2.917636 0.000000 8 H 2.330707 1.764962 0.000000 9 C 3.441788 3.263752 3.870714 0.000000 10 H 4.222115 4.111813 4.892431 1.078126 0.000000 11 C 3.865728 2.743164 3.439217 1.341261 2.162750 12 H 4.893672 3.303406 4.224181 2.162397 2.620342 13 H 4.214985 2.534039 2.561990 3.353680 4.319264 14 H 2.561783 4.186210 4.220639 2.187934 2.456159 15 C 3.315142 3.455638 2.724360 2.885125 3.891625 16 H 3.507391 3.789140 2.575381 3.923142 4.953872 17 C 2.716813 3.942286 3.327543 2.496239 3.325057 18 H 2.577990 4.489143 3.534623 3.478204 4.251798 19 O 4.084745 5.178812 4.703541 2.948505 3.460046 20 O 4.690465 4.634309 4.085153 3.437126 4.249695 21 C 5.001294 5.356529 5.007053 3.204105 3.724425 22 H 5.894221 6.392029 5.899912 4.277796 4.715222 23 H 5.320877 5.307564 5.322583 2.781575 3.084667 11 12 13 14 15 11 C 0.000000 12 H 1.078111 0.000000 13 H 2.187823 2.456380 0.000000 14 H 3.353766 4.319063 4.816934 0.000000 15 C 2.500895 3.322406 2.198344 3.512132 0.000000 16 H 3.479437 4.249511 2.535792 4.277738 1.106010 17 C 2.887802 3.887321 3.512204 2.198715 1.557382 18 H 3.929500 4.954053 4.285439 2.536156 2.253685 19 O 3.437135 4.235329 4.328099 2.769524 2.383137 20 O 2.957628 3.455429 2.761256 4.333620 1.443708 21 C 3.208662 3.710747 3.867655 3.876832 2.346189 22 H 4.282033 4.699830 4.741710 4.753196 3.182952 23 H 2.783744 3.065257 3.899424 3.914150 2.884013 16 17 18 19 20 16 H 0.000000 17 C 2.250365 0.000000 18 H 2.470676 1.106569 0.000000 19 O 3.127525 1.447551 2.018066 0.000000 20 O 2.019041 2.384065 3.124681 2.306256 0.000000 21 C 3.137665 2.348518 3.134289 1.441037 1.443596 22 H 3.740316 3.186061 3.736138 2.056579 2.055872 23 H 3.848506 2.887866 3.848448 2.088715 2.089627 21 22 23 21 C 0.000000 22 H 1.097722 0.000000 23 H 1.099133 1.861762 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039401 0.771002 -0.539185 2 6 0 -0.722765 1.303201 0.094676 3 6 0 -0.722254 -1.301633 0.100799 4 6 0 -2.040541 -0.775999 -0.532534 5 1 0 -2.901314 1.156834 0.032475 6 1 0 -2.152702 1.157951 -1.565609 7 1 0 -2.899634 -1.154828 0.048624 8 1 0 -2.160944 -1.172713 -1.554220 9 6 0 -0.599296 0.674785 1.467441 10 1 0 -0.535724 1.316607 2.331373 11 6 0 -0.605509 -0.666457 1.471097 12 1 0 -0.521569 -1.303691 2.336666 13 1 0 -0.699136 -2.407427 0.149422 14 1 0 -0.706020 2.409489 0.138356 15 6 0 0.428062 -0.778280 -0.803481 16 1 0 0.400881 -1.233874 -1.810930 17 6 0 0.427887 0.779101 -0.805272 18 1 0 0.412215 1.236775 -1.812638 19 8 0 1.725293 1.151786 -0.282542 20 8 0 1.722532 -1.154466 -0.286640 21 6 0 2.323088 -0.001569 0.341159 22 1 0 3.387999 -0.004602 0.074799 23 1 0 2.097717 -0.003986 1.416936 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0255657 1.1689430 1.0615813 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9771352899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003073 0.000342 0.001472 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008593186 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9970 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 0.000217070 0.000116235 0.000368540 2 6 -0.000186442 -0.000018016 -0.000361488 3 6 0.000048706 -0.000259713 -0.000350723 4 6 0.000092021 -0.000156207 0.000229483 5 1 -0.000013697 -0.000079500 -0.000174899 6 1 -0.000065563 -0.000053032 -0.000018363 7 1 -0.000146529 0.000027929 -0.000056117 8 1 -0.000013961 -0.000025150 0.000028243 9 6 -0.001502940 -0.000897686 -0.000626363 10 1 0.000529277 0.000310964 0.000247317 11 6 0.001576698 0.000928510 0.001119256 12 1 -0.000415515 -0.000203129 -0.000292227 13 1 -0.000233983 -0.000125969 -0.000040876 14 1 -0.000136043 0.000010554 -0.000006407 15 6 -0.000583603 0.000475731 -0.000311943 16 1 0.000053331 0.000030495 0.000140049 17 6 0.002400635 0.000222708 0.000420502 18 1 -0.000331886 0.000247276 -0.000296307 19 8 -0.001235714 0.001206951 -0.000530811 20 8 0.001898565 -0.001558021 -0.000664415 21 6 -0.001555468 0.000142620 0.000726540 22 1 -0.000055874 -0.000182127 0.000224041 23 1 -0.000339085 -0.000161423 0.000226969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400635 RMS 0.000654085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029586 RMS 0.000265559 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -7.94D-05 DEPred=-1.08D-04 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 3.2524D+00 3.5685D-01 Trust test= 7.36D-01 RLast= 1.19D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00445 0.00626 0.00696 0.00988 0.01206 Eigenvalues --- 0.02027 0.02115 0.02899 0.03196 0.03710 Eigenvalues --- 0.03950 0.04527 0.04623 0.04924 0.04935 Eigenvalues --- 0.05059 0.05206 0.05869 0.06971 0.07428 Eigenvalues --- 0.07639 0.07824 0.07959 0.07996 0.08304 Eigenvalues --- 0.08629 0.08925 0.09396 0.10002 0.10163 Eigenvalues --- 0.10906 0.11804 0.12345 0.14711 0.15996 Eigenvalues --- 0.16626 0.18371 0.22864 0.23822 0.25170 Eigenvalues --- 0.27159 0.27314 0.27468 0.28017 0.29690 Eigenvalues --- 0.29985 0.30950 0.31359 0.31427 0.31470 Eigenvalues --- 0.31549 0.31565 0.31581 0.31582 0.31594 Eigenvalues --- 0.32118 0.32477 0.35625 0.36917 0.37770 Eigenvalues --- 0.44340 0.69376 0.78888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.18819028D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80659 0.21882 -0.02541 Iteration 1 RMS(Cart)= 0.00452003 RMS(Int)= 0.00004344 Iteration 2 RMS(Cart)= 0.00003361 RMS(Int)= 0.00002783 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93884 -0.00011 0.00052 -0.00289 -0.00239 2.93645 R2 2.92344 -0.00001 0.00091 -0.00313 -0.00223 2.92120 R3 2.08603 0.00018 0.00000 0.00028 0.00028 2.08631 R4 2.08394 0.00003 0.00021 -0.00057 -0.00036 2.08358 R5 2.86257 -0.00019 0.00003 -0.00072 -0.00069 2.86188 R6 2.09245 -0.00007 0.00011 -0.00043 -0.00032 2.09213 R7 2.93278 0.00027 -0.00073 0.00389 0.00316 2.93595 R8 2.93686 0.00015 0.00082 -0.00157 -0.00074 2.93611 R9 2.86267 -0.00018 -0.00007 -0.00046 -0.00051 2.86216 R10 2.09212 -0.00002 -0.00006 0.00012 0.00006 2.09219 R11 2.93659 -0.00019 -0.00108 0.00220 0.00111 2.93770 R12 2.08667 0.00014 -0.00005 0.00042 0.00038 2.08705 R13 2.08361 0.00003 0.00017 -0.00046 -0.00029 2.08332 R14 2.03736 0.00001 -0.00023 0.00079 0.00056 2.03792 R15 2.53462 0.00001 0.00004 -0.00069 -0.00063 2.53399 R16 2.03733 0.00003 -0.00025 0.00085 0.00060 2.03793 R17 2.09006 0.00010 -0.00012 0.00051 0.00039 2.09045 R18 2.94303 -0.00018 -0.00098 0.00303 0.00205 2.94507 R19 2.72821 -0.00022 0.00007 -0.00063 -0.00056 2.72765 R20 2.09111 -0.00032 -0.00035 0.00074 0.00039 2.09151 R21 2.73548 -0.00147 0.00001 -0.00260 -0.00258 2.73290 R22 2.72316 -0.00129 0.00037 -0.00197 -0.00160 2.72157 R23 2.72800 -0.00203 -0.00008 -0.00033 -0.00041 2.72759 R24 2.07439 0.00003 0.00053 -0.00149 -0.00096 2.07344 R25 2.07706 -0.00029 0.00067 -0.00256 -0.00189 2.07517 A1 1.91886 0.00001 -0.00047 -0.00008 -0.00057 1.91830 A2 1.90748 -0.00005 0.00006 -0.00085 -0.00078 1.90670 A3 1.92439 0.00005 0.00009 0.00099 0.00108 1.92547 A4 1.92487 -0.00002 0.00032 -0.00136 -0.00104 1.92383 A5 1.93351 0.00002 0.00022 0.00039 0.00062 1.93412 A6 1.85370 0.00000 -0.00021 0.00092 0.00071 1.85441 A7 1.87172 0.00014 -0.00135 0.00227 0.00093 1.87265 A8 1.95065 -0.00007 0.00069 -0.00267 -0.00198 1.94867 A9 1.85020 -0.00006 0.00039 -0.00135 -0.00095 1.84926 A10 1.95789 0.00000 -0.00007 0.00055 0.00048 1.95837 A11 1.90178 -0.00008 0.00096 -0.00082 0.00012 1.90190 A12 1.92737 0.00007 -0.00059 0.00193 0.00133 1.92870 A13 1.86731 0.00020 -0.00024 0.00521 0.00497 1.87228 A14 1.95350 -0.00006 0.00078 -0.00396 -0.00318 1.95032 A15 1.85133 -0.00009 0.00039 -0.00097 -0.00058 1.85074 A16 1.95785 -0.00002 -0.00023 0.00096 0.00072 1.95857 A17 1.90511 -0.00011 -0.00009 -0.00401 -0.00408 1.90103 A18 1.92462 0.00007 -0.00058 0.00264 0.00207 1.92668 A19 1.91702 -0.00005 -0.00006 0.00155 0.00150 1.91852 A20 1.92400 -0.00002 0.00043 -0.00128 -0.00086 1.92315 A21 1.93467 0.00005 -0.00003 -0.00066 -0.00069 1.93398 A22 1.90650 0.00003 0.00021 -0.00025 -0.00004 1.90646 A23 1.92682 0.00002 -0.00032 0.00029 -0.00003 1.92679 A24 1.85385 -0.00003 -0.00022 0.00029 0.00006 1.85391 A25 2.07605 0.00008 -0.00053 0.00258 0.00202 2.07807 A26 2.00087 0.00000 -0.00012 0.00056 0.00048 2.00135 A27 2.20606 -0.00008 0.00065 -0.00292 -0.00230 2.20377 A28 2.00114 0.00001 0.00006 -0.00029 -0.00031 2.00083 A29 2.07649 0.00003 -0.00056 0.00282 0.00207 2.07855 A30 2.20543 -0.00003 0.00051 -0.00210 -0.00178 2.20366 A31 1.95318 -0.00004 0.00048 -0.00052 -0.00003 1.95315 A32 1.91492 0.00009 0.00000 -0.00141 -0.00141 1.91350 A33 1.94727 0.00030 -0.00077 0.00241 0.00164 1.94891 A34 1.99421 0.00002 -0.00017 0.00116 0.00098 1.99519 A35 1.81398 0.00009 0.00043 -0.00045 -0.00002 1.81396 A36 1.83494 -0.00047 -0.00004 -0.00100 -0.00104 1.83390 A37 1.91465 -0.00007 0.00053 -0.00063 -0.00011 1.91454 A38 1.95813 -0.00010 0.00086 -0.00459 -0.00375 1.95438 A39 1.94784 0.00026 -0.00053 0.00292 0.00240 1.95023 A40 1.99835 -0.00003 0.00034 -0.00299 -0.00265 1.99570 A41 1.83065 -0.00013 -0.00008 0.00116 0.00107 1.83172 A42 1.80796 0.00010 -0.00134 0.00508 0.00375 1.81171 A43 1.89868 0.00025 0.00019 0.00037 0.00055 1.89923 A44 1.89716 0.00012 0.00005 0.00127 0.00129 1.89844 A45 1.85292 0.00027 -0.00091 0.00271 0.00178 1.85470 A46 1.87510 -0.00023 0.00051 -0.00217 -0.00165 1.87345 A47 1.91805 -0.00018 0.00075 -0.00348 -0.00273 1.91532 A48 1.87114 0.00000 0.00088 -0.00183 -0.00094 1.87020 A49 1.91621 -0.00016 -0.00006 -0.00054 -0.00060 1.91561 A50 2.02239 0.00029 -0.00117 0.00522 0.00405 2.02644 D1 -0.95335 0.00008 -0.00021 0.00129 0.00108 -0.95227 D2 -3.10592 0.00003 0.00036 0.00075 0.00110 -3.10481 D3 1.07643 0.00003 0.00044 0.00076 0.00120 1.07763 D4 1.16169 0.00003 -0.00007 -0.00099 -0.00105 1.16064 D5 -0.99088 -0.00002 0.00050 -0.00152 -0.00103 -0.99191 D6 -3.09171 -0.00002 0.00058 -0.00151 -0.00094 -3.09265 D7 -3.09015 0.00002 -0.00023 0.00019 -0.00004 -3.09018 D8 1.04047 -0.00003 0.00034 -0.00035 -0.00001 1.04046 D9 -1.06036 -0.00003 0.00042 -0.00034 0.00008 -1.06028 D10 -0.00385 -0.00004 -0.00170 0.00094 -0.00076 -0.00461 D11 2.09778 -0.00004 -0.00121 0.00081 -0.00040 2.09739 D12 -2.13783 -0.00006 -0.00124 -0.00003 -0.00127 -2.13910 D13 -2.10843 0.00004 -0.00168 0.00292 0.00124 -2.10719 D14 -0.00680 0.00003 -0.00119 0.00279 0.00160 -0.00520 D15 2.04077 0.00001 -0.00122 0.00195 0.00073 2.04150 D16 2.12754 0.00004 -0.00176 0.00240 0.00064 2.12818 D17 -2.05401 0.00004 -0.00126 0.00227 0.00100 -2.05301 D18 -0.00644 0.00002 -0.00129 0.00142 0.00012 -0.00632 D19 -2.12074 -0.00020 -0.00521 -0.00864 -0.01390 -2.13463 D20 1.00059 0.00014 0.00469 0.00278 0.00748 1.00807 D21 0.02737 -0.00019 -0.00532 -0.01007 -0.01543 0.01194 D22 -3.13449 0.00015 0.00458 0.00134 0.00594 -3.12854 D23 2.16702 -0.00016 -0.00544 -0.00783 -0.01333 2.15369 D24 -0.99483 0.00018 0.00446 0.00358 0.00805 -0.98679 D25 -1.06983 -0.00001 0.00102 -0.00223 -0.00122 -1.07105 D26 1.17192 -0.00019 0.00258 -0.01031 -0.00773 1.16419 D27 -3.09104 0.00004 0.00110 -0.00498 -0.00388 -3.09492 D28 0.93954 0.00008 0.00012 -0.00068 -0.00057 0.93897 D29 -3.10189 -0.00010 0.00167 -0.00876 -0.00708 -3.10897 D30 -1.08166 0.00013 0.00020 -0.00343 -0.00323 -1.08489 D31 3.09744 0.00008 0.00028 0.00073 0.00100 3.09844 D32 -0.94399 -0.00010 0.00184 -0.00735 -0.00551 -0.94950 D33 1.07624 0.00013 0.00037 -0.00203 -0.00166 1.07458 D34 0.96181 -0.00013 0.00122 -0.00482 -0.00359 0.95822 D35 -1.15039 -0.00009 0.00060 -0.00406 -0.00344 -1.15384 D36 3.10044 -0.00009 0.00093 -0.00442 -0.00348 3.09697 D37 3.11312 -0.00005 0.00126 -0.00256 -0.00132 3.11180 D38 1.00092 -0.00002 0.00064 -0.00180 -0.00117 0.99975 D39 -1.03143 -0.00001 0.00097 -0.00216 -0.00120 -1.03263 D40 -1.07025 -0.00006 0.00125 -0.00221 -0.00097 -1.07123 D41 3.10073 -0.00002 0.00063 -0.00145 -0.00083 3.09990 D42 1.06838 -0.00002 0.00096 -0.00181 -0.00086 1.06752 D43 -1.01675 0.00035 0.00282 0.01030 0.01313 -1.00362 D44 2.14094 -0.00006 -0.00276 -0.01729 -0.02010 2.12084 D45 3.11782 0.00030 0.00216 0.01108 0.01324 3.13106 D46 -0.00767 -0.00011 -0.00343 -0.01652 -0.01999 -0.02766 D47 0.97934 0.00030 0.00311 0.00990 0.01301 0.99235 D48 -2.14615 -0.00011 -0.00248 -0.01769 -0.02022 -2.16637 D49 -1.15997 0.00005 0.00077 -0.00161 -0.00084 -1.16082 D50 1.07267 0.00011 0.00092 -0.00159 -0.00067 1.07199 D51 3.09896 -0.00023 0.00042 -0.00226 -0.00185 3.09711 D52 3.11679 -0.00009 0.00089 -0.00524 -0.00436 3.11243 D53 -0.93375 -0.00002 0.00104 -0.00522 -0.00419 -0.93795 D54 1.09253 -0.00036 0.00054 -0.00589 -0.00537 1.08717 D55 0.95850 -0.00003 0.00162 -0.00549 -0.00387 0.95463 D56 -3.09204 0.00003 0.00177 -0.00547 -0.00370 -3.09574 D57 -1.06575 -0.00031 0.00127 -0.00614 -0.00488 -1.07063 D58 0.00916 -0.00031 -0.00534 -0.00798 -0.01332 -0.00415 D59 3.13326 0.00013 0.00074 0.02205 0.02274 -3.12718 D60 3.12872 0.00007 0.00546 0.00451 0.00992 3.13865 D61 -0.03036 0.00051 0.01154 0.03454 0.04598 0.01562 D62 -0.00178 -0.00011 -0.00179 0.00205 0.00026 -0.00151 D63 -2.22115 0.00012 -0.00367 0.01119 0.00751 -2.21364 D64 2.09244 0.00009 -0.00219 0.00583 0.00364 2.09609 D65 2.20788 -0.00007 -0.00127 0.00109 -0.00018 2.20770 D66 -0.01150 0.00015 -0.00315 0.01023 0.00707 -0.00442 D67 -1.98109 0.00013 -0.00166 0.00487 0.00321 -1.97788 D68 -2.09790 -0.00024 -0.00086 0.00051 -0.00036 -2.09826 D69 1.96591 -0.00002 -0.00274 0.00964 0.00689 1.97280 D70 -0.00368 -0.00005 -0.00126 0.00428 0.00303 -0.00065 D71 -1.80682 0.00000 0.00252 -0.00800 -0.00547 -1.81229 D72 2.36867 -0.00016 0.00208 -0.00837 -0.00629 2.36238 D73 0.26775 -0.00001 0.00210 -0.00902 -0.00692 0.26082 D74 1.80971 0.00012 0.00032 0.00330 0.00363 1.81334 D75 -0.26226 0.00015 0.00001 0.00185 0.00186 -0.26040 D76 -2.36322 0.00020 0.00026 0.00241 0.00268 -2.36054 D77 0.43354 0.00000 0.00108 -0.00709 -0.00601 0.42753 D78 2.43106 0.00003 0.00189 -0.00889 -0.00700 2.42406 D79 -1.63769 0.00012 0.00127 -0.00615 -0.00487 -1.64255 D80 -0.43589 0.00003 -0.00191 0.00983 0.00792 -0.42797 D81 -2.43611 0.00016 -0.00247 0.01186 0.00940 -2.42671 D82 1.63655 -0.00011 -0.00157 0.00695 0.00538 1.64193 Item Value Threshold Converged? Maximum Force 0.002030 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.021867 0.001800 NO RMS Displacement 0.004515 0.001200 NO Predicted change in Energy=-4.513515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068679 0.226048 0.044298 2 6 0 -0.522441 0.355897 -0.038736 3 6 0 -1.615030 2.719660 -0.084609 4 6 0 -2.717208 1.628916 0.013074 5 1 0 -2.429105 -0.380090 -0.805154 6 1 0 -2.358637 -0.319443 0.957564 7 1 0 -3.393911 1.716737 -0.855315 8 1 0 -3.340986 1.792008 0.907326 9 6 0 -0.205003 1.174874 -1.272445 10 1 0 0.429643 0.750383 -2.034040 11 6 0 -0.765066 2.393034 -1.294920 12 1 0 -0.674199 3.122373 -2.084106 13 1 0 -2.048437 3.736953 -0.139626 14 1 0 -0.029654 -0.635335 -0.056321 15 6 0 -0.747120 2.569221 1.196315 16 1 0 -1.313555 2.825930 2.111174 17 6 0 -0.092659 1.155072 1.222372 18 1 0 -0.272618 0.586151 2.154520 19 8 0 1.331926 1.403520 1.239350 20 8 0 0.359962 3.495381 1.201664 21 6 0 1.568381 2.776708 0.875215 22 1 0 2.359389 3.157947 1.533125 23 1 0 1.761751 2.846349 -0.203514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553901 0.000000 3 C 2.537818 2.604464 0.000000 4 C 1.545835 2.537768 1.553725 0.000000 5 H 1.104029 2.182761 3.284868 2.188289 0.000000 6 H 1.102583 2.195522 3.297760 2.194707 1.765168 7 H 2.188081 3.280858 2.182718 1.104418 2.308691 8 H 2.194496 3.301764 2.196223 1.102444 2.912409 9 C 2.471310 1.514439 2.405306 2.858302 2.753708 10 H 3.291813 2.245734 3.443693 3.855538 3.310676 11 C 2.861598 2.405575 1.514588 2.470948 3.270951 12 H 3.855305 3.443829 2.246181 3.286710 4.121003 13 H 3.515778 3.710847 1.107137 2.216842 4.187826 14 H 2.215790 1.107108 3.710823 3.514910 2.526513 15 C 2.926453 2.544531 1.554563 2.483039 3.941243 16 H 3.406108 3.368833 2.218928 2.793762 4.475264 17 C 2.481048 1.553637 2.544356 2.928342 3.453487 18 H 2.794377 2.219415 3.371592 3.413088 3.787312 19 O 3.791926 2.483887 3.488502 4.236749 4.637523 20 O 4.233950 3.489067 2.481297 3.790173 5.179334 21 C 4.519347 3.326736 3.325451 4.519623 5.363666 22 H 5.515472 4.315921 4.313371 5.515463 6.396479 23 H 4.647535 3.383346 3.381248 4.646517 5.323078 6 7 8 9 10 6 H 0.000000 7 H 2.916222 0.000000 8 H 2.329326 1.765041 0.000000 9 C 3.441520 3.261402 3.868674 0.000000 10 H 4.227142 4.116163 4.894309 1.078423 0.000000 11 C 3.869197 2.749810 3.441872 1.340929 2.161465 12 H 4.892360 3.298874 4.222593 2.161409 2.616736 13 H 4.213597 2.530569 2.559219 3.353472 4.318482 14 H 2.559670 4.181968 4.217289 2.187821 2.458159 15 C 3.316379 3.455635 2.723182 2.886670 3.889490 16 H 3.509470 3.789227 2.574630 3.924761 4.952720 17 C 2.716427 3.940877 3.325142 2.497423 3.322769 18 H 2.569879 4.481049 3.524835 3.477823 4.250198 19 O 4.082678 5.178731 4.700773 2.953564 3.457714 20 O 4.690762 4.635331 4.084744 3.438772 4.243778 21 C 5.001440 5.361214 5.007250 3.212975 3.723773 22 H 5.889252 6.393918 5.895057 4.287179 4.716455 23 H 5.324278 5.318055 5.327619 2.793664 3.085192 11 12 13 14 15 11 C 0.000000 12 H 1.078428 0.000000 13 H 2.188119 2.459114 0.000000 14 H 3.353502 4.318300 4.816568 0.000000 15 C 2.497521 3.327529 2.200401 3.514688 0.000000 16 H 3.477026 4.254060 2.536950 4.280979 1.106217 17 C 2.884690 3.891177 3.513718 2.201041 1.558466 18 H 3.925044 4.955768 4.283012 2.537494 2.252971 19 O 3.434973 4.245510 4.332822 2.773011 2.383934 20 O 2.951912 3.464810 2.767273 4.335567 1.443409 21 C 3.209621 3.729106 3.877286 3.881174 2.346849 22 H 4.283124 4.721046 4.749977 4.756349 3.179691 23 H 2.789528 3.089768 3.913411 3.918280 2.886304 16 17 18 19 20 16 H 0.000000 17 C 2.252181 0.000000 18 H 2.470230 1.106778 0.000000 19 O 3.127602 1.446187 2.019948 0.000000 20 O 2.018919 2.383766 3.125974 2.306950 0.000000 21 C 3.136172 2.347184 3.134397 1.440192 1.443377 22 H 3.732948 3.181292 3.731988 2.054264 2.054614 23 H 3.849117 2.886590 3.848048 2.085272 2.088248 21 22 23 21 C 0.000000 22 H 1.097216 0.000000 23 H 1.098133 1.862841 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038848 0.772125 -0.540484 2 6 0 -0.725147 1.302446 0.097919 3 6 0 -0.724034 -1.302017 0.099606 4 6 0 -2.039779 -0.773703 -0.535814 5 1 0 -2.901964 1.156083 0.030907 6 1 0 -2.150275 1.160937 -1.566202 7 1 0 -2.900886 -1.152577 0.042707 8 1 0 -2.158137 -1.168363 -1.558369 9 6 0 -0.604372 0.671535 1.469375 10 1 0 -0.529748 1.310212 2.335123 11 6 0 -0.600845 -0.669389 1.470220 12 1 0 -0.536395 -1.306514 2.337931 13 1 0 -0.706133 -2.408042 0.145885 14 1 0 -0.710617 2.408523 0.143424 15 6 0 0.428891 -0.778918 -0.802501 16 1 0 0.403283 -1.234075 -1.810416 17 6 0 0.428373 0.779548 -0.801945 18 1 0 0.406915 1.236152 -1.809917 19 8 0 1.725019 1.152875 -0.281566 20 8 0 1.722879 -1.154072 -0.284539 21 6 0 2.326661 0.000033 0.337413 22 1 0 3.388679 -0.002276 0.061743 23 1 0 2.106690 -0.000449 1.413289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0258947 1.1682470 1.0609867 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9563337982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000618 0.000088 -0.000105 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114033148029 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9970 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 -0.000019904 -0.000202813 0.000031422 2 6 0.000564859 0.000227996 0.000120440 3 6 0.000859129 0.000376987 0.000318255 4 6 -0.000299714 0.000116807 -0.000094777 5 1 -0.000080037 -0.000236242 -0.000130238 6 1 -0.000089481 -0.000148533 0.000056849 7 1 -0.000147103 0.000117162 -0.000021928 8 1 -0.000110127 0.000107778 0.000115257 9 6 0.000608647 -0.000377913 0.000128897 10 1 -0.000049866 -0.000085687 0.000135482 11 6 -0.001323260 0.000010929 -0.000569869 12 1 0.000381864 0.000264377 0.000443576 13 1 0.000013807 -0.000026008 0.000015169 14 1 0.000136454 0.000049233 0.000088087 15 6 -0.000541694 0.000031491 -0.000422183 16 1 0.000139981 -0.000098651 0.000034576 17 6 0.001062073 -0.000106184 0.000188001 18 1 0.000040010 0.000312494 -0.000276725 19 8 -0.001321478 0.000444923 -0.000219930 20 8 0.001651667 -0.001303222 -0.000556058 21 6 -0.001709893 0.000316017 0.000697970 22 1 0.000316002 0.000078557 0.000195607 23 1 -0.000081936 0.000130504 -0.000277880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709893 RMS 0.000498136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001823863 RMS 0.000234178 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -2.46D-05 DEPred=-4.51D-05 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 8.12D-02 DXNew= 3.2524D+00 2.4346D-01 Trust test= 5.44D-01 RLast= 8.12D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00430 0.00639 0.00721 0.00992 0.01560 Eigenvalues --- 0.02093 0.02204 0.02859 0.03177 0.03721 Eigenvalues --- 0.03866 0.04541 0.04591 0.04905 0.04996 Eigenvalues --- 0.05060 0.05202 0.05869 0.06957 0.07477 Eigenvalues --- 0.07599 0.07827 0.07976 0.07993 0.08306 Eigenvalues --- 0.08807 0.08908 0.09405 0.09953 0.10190 Eigenvalues --- 0.10843 0.11750 0.12413 0.14647 0.15995 Eigenvalues --- 0.16718 0.18410 0.22696 0.24018 0.25344 Eigenvalues --- 0.27185 0.27298 0.27799 0.28428 0.29743 Eigenvalues --- 0.30000 0.30954 0.31413 0.31468 0.31481 Eigenvalues --- 0.31560 0.31564 0.31582 0.31591 0.31597 Eigenvalues --- 0.32276 0.32878 0.35920 0.37242 0.37927 Eigenvalues --- 0.43921 0.69491 0.77858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.36489466D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67342 0.27759 0.03508 0.01392 Iteration 1 RMS(Cart)= 0.00232481 RMS(Int)= 0.00001241 Iteration 2 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93645 0.00049 0.00086 0.00026 0.00113 2.93757 R2 2.92120 0.00063 0.00082 0.00045 0.00127 2.92247 R3 2.08631 0.00026 -0.00009 0.00069 0.00061 2.08692 R4 2.08358 0.00014 0.00016 0.00015 0.00031 2.08389 R5 2.86188 -0.00015 0.00028 -0.00068 -0.00041 2.86147 R6 2.09213 0.00002 0.00013 -0.00010 0.00003 2.09216 R7 2.93595 -0.00034 -0.00121 0.00038 -0.00083 2.93512 R8 2.93611 0.00033 0.00043 0.00045 0.00087 2.93699 R9 2.86216 -0.00022 0.00016 -0.00078 -0.00061 2.86155 R10 2.09219 -0.00003 -0.00003 -0.00003 -0.00005 2.09213 R11 2.93770 -0.00044 -0.00069 -0.00076 -0.00144 2.93625 R12 2.08705 0.00012 -0.00016 0.00039 0.00024 2.08728 R13 2.08332 0.00017 0.00013 0.00024 0.00038 2.08369 R14 2.03792 -0.00009 -0.00025 0.00006 -0.00019 2.03773 R15 2.53399 0.00056 0.00013 0.00079 0.00091 2.53490 R16 2.03793 -0.00011 -0.00027 0.00009 -0.00018 2.03775 R17 2.09045 -0.00007 -0.00013 0.00009 -0.00005 2.09040 R18 2.94507 -0.00032 -0.00075 0.00070 -0.00004 2.94503 R19 2.72765 -0.00010 0.00026 -0.00009 0.00017 2.72782 R20 2.09151 -0.00040 -0.00026 -0.00082 -0.00108 2.09043 R21 2.73290 -0.00129 0.00086 -0.00364 -0.00278 2.73011 R22 2.72157 -0.00045 0.00045 -0.00071 -0.00026 2.72130 R23 2.72759 -0.00182 -0.00026 -0.00229 -0.00255 2.72504 R24 2.07344 0.00037 0.00045 0.00046 0.00091 2.07435 R25 2.07517 0.00027 0.00079 0.00016 0.00095 2.07612 A1 1.91830 -0.00011 0.00011 -0.00018 -0.00007 1.91822 A2 1.90670 0.00003 0.00027 -0.00018 0.00009 1.90678 A3 1.92547 0.00004 -0.00032 0.00050 0.00018 1.92565 A4 1.92383 0.00013 0.00041 0.00013 0.00054 1.92437 A5 1.93412 -0.00002 -0.00017 0.00014 -0.00003 1.93409 A6 1.85441 -0.00008 -0.00029 -0.00041 -0.00070 1.85370 A7 1.87265 0.00005 -0.00055 0.00113 0.00058 1.87323 A8 1.94867 0.00005 0.00075 -0.00037 0.00037 1.94905 A9 1.84926 -0.00001 0.00045 0.00013 0.00058 1.84984 A10 1.95837 -0.00002 -0.00018 0.00028 0.00011 1.95848 A11 1.90190 -0.00006 0.00012 -0.00117 -0.00105 1.90085 A12 1.92870 -0.00001 -0.00056 -0.00001 -0.00057 1.92813 A13 1.87228 0.00005 -0.00171 0.00148 -0.00022 1.87206 A14 1.95032 -0.00002 0.00111 -0.00165 -0.00054 1.94978 A15 1.85074 0.00000 0.00019 -0.00044 -0.00026 1.85049 A16 1.95857 -0.00002 -0.00029 0.00049 0.00020 1.95877 A17 1.90103 -0.00005 0.00145 -0.00092 0.00054 1.90157 A18 1.92668 0.00005 -0.00071 0.00098 0.00027 1.92695 A19 1.91852 -0.00012 -0.00052 0.00004 -0.00048 1.91804 A20 1.92315 0.00016 0.00039 0.00043 0.00082 1.92396 A21 1.93398 0.00003 0.00023 0.00017 0.00040 1.93438 A22 1.90646 -0.00001 0.00004 -0.00016 -0.00013 1.90633 A23 1.92679 0.00001 -0.00004 -0.00012 -0.00016 1.92663 A24 1.85391 -0.00006 -0.00007 -0.00037 -0.00044 1.85347 A25 2.07807 -0.00011 -0.00084 0.00046 -0.00035 2.07771 A26 2.00135 -0.00007 -0.00020 -0.00003 -0.00021 2.00114 A27 2.20377 0.00018 0.00097 -0.00043 0.00057 2.20433 A28 2.00083 0.00002 0.00011 0.00007 0.00019 2.00102 A29 2.07855 -0.00018 -0.00088 0.00024 -0.00064 2.07791 A30 2.20366 0.00017 0.00077 -0.00018 0.00059 2.20425 A31 1.95315 0.00001 0.00016 0.00067 0.00083 1.95398 A32 1.91350 0.00022 0.00048 0.00007 0.00055 1.91406 A33 1.94891 0.00003 -0.00040 0.00186 0.00146 1.95037 A34 1.99519 -0.00010 -0.00038 -0.00045 -0.00084 1.99436 A35 1.81396 0.00011 -0.00004 -0.00044 -0.00048 1.81347 A36 1.83390 -0.00031 0.00012 -0.00179 -0.00166 1.83224 A37 1.91454 0.00009 0.00006 -0.00017 -0.00011 1.91443 A38 1.95438 0.00003 0.00150 -0.00073 0.00078 1.95516 A39 1.95023 -0.00004 -0.00090 0.00028 -0.00062 1.94961 A40 1.99570 -0.00004 0.00086 -0.00200 -0.00113 1.99457 A41 1.83172 -0.00013 -0.00039 0.00062 0.00024 1.83196 A42 1.81171 0.00007 -0.00141 0.00224 0.00082 1.81253 A43 1.89923 0.00024 -0.00033 0.00095 0.00064 1.89987 A44 1.89844 0.00019 -0.00055 0.00146 0.00093 1.89938 A45 1.85470 0.00000 -0.00079 -0.00057 -0.00134 1.85336 A46 1.87345 -0.00004 0.00073 -0.00022 0.00050 1.87395 A47 1.91532 0.00011 0.00095 -0.00074 0.00021 1.91553 A48 1.87020 0.00005 0.00059 0.00068 0.00127 1.87147 A49 1.91561 -0.00014 0.00027 -0.00071 -0.00044 1.91517 A50 2.02644 0.00002 -0.00171 0.00143 -0.00028 2.02616 D1 -0.95227 -0.00007 -0.00039 -0.00066 -0.00105 -0.95332 D2 -3.10481 -0.00011 -0.00026 -0.00155 -0.00181 -3.10663 D3 1.07763 -0.00012 -0.00029 -0.00141 -0.00170 1.07593 D4 1.16064 0.00004 0.00035 -0.00072 -0.00037 1.16026 D5 -0.99191 0.00000 0.00047 -0.00161 -0.00114 -0.99305 D6 -3.09265 0.00000 0.00045 -0.00147 -0.00102 -3.09367 D7 -3.09018 -0.00001 -0.00003 -0.00104 -0.00107 -3.09126 D8 1.04046 -0.00005 0.00009 -0.00193 -0.00184 1.03862 D9 -1.06028 -0.00006 0.00007 -0.00179 -0.00172 -1.06200 D10 -0.00461 0.00002 -0.00009 0.00220 0.00211 -0.00249 D11 2.09739 0.00004 -0.00013 0.00230 0.00217 2.09956 D12 -2.13910 0.00008 0.00016 0.00221 0.00237 -2.13673 D13 -2.10719 -0.00003 -0.00075 0.00246 0.00171 -2.10548 D14 -0.00520 -0.00002 -0.00079 0.00256 0.00176 -0.00343 D15 2.04150 0.00002 -0.00050 0.00247 0.00197 2.04347 D16 2.12818 -0.00001 -0.00053 0.00280 0.00226 2.13044 D17 -2.05301 0.00000 -0.00058 0.00289 0.00232 -2.05069 D18 -0.00632 0.00004 -0.00028 0.00280 0.00252 -0.00379 D19 -2.13463 -0.00005 0.00408 -0.00624 -0.00216 -2.13680 D20 1.00807 0.00002 -0.00161 -0.00139 -0.00301 1.00506 D21 0.01194 0.00004 0.00452 -0.00575 -0.00123 0.01071 D22 -3.12854 0.00011 -0.00117 -0.00090 -0.00207 -3.13062 D23 2.15369 -0.00003 0.00378 -0.00640 -0.00262 2.15107 D24 -0.98679 0.00004 -0.00191 -0.00155 -0.00346 -0.99025 D25 -1.07105 -0.00004 0.00077 -0.00065 0.00013 -1.07093 D26 1.16419 0.00000 0.00314 -0.00400 -0.00086 1.16333 D27 -3.09492 0.00008 0.00174 -0.00147 0.00027 -3.09465 D28 0.93897 -0.00001 0.00042 0.00017 0.00059 0.93957 D29 -3.10897 0.00003 0.00278 -0.00317 -0.00039 -3.10936 D30 -1.08489 0.00011 0.00139 -0.00065 0.00074 -1.08416 D31 3.09844 -0.00009 -0.00009 -0.00028 -0.00036 3.09808 D32 -0.94950 -0.00004 0.00228 -0.00362 -0.00135 -0.95085 D33 1.07458 0.00004 0.00088 -0.00110 -0.00022 1.07436 D34 0.95822 0.00007 0.00145 -0.00235 -0.00089 0.95732 D35 -1.15384 -0.00004 0.00128 -0.00280 -0.00152 -1.15536 D36 3.09697 0.00003 0.00136 -0.00218 -0.00082 3.09615 D37 3.11180 0.00006 0.00062 -0.00177 -0.00114 3.11066 D38 0.99975 -0.00005 0.00045 -0.00222 -0.00177 0.99798 D39 -1.03263 0.00003 0.00053 -0.00160 -0.00106 -1.03370 D40 -1.07123 0.00011 0.00050 -0.00178 -0.00128 -1.07251 D41 3.09990 0.00000 0.00033 -0.00224 -0.00191 3.09799 D42 1.06752 0.00007 0.00041 -0.00162 -0.00120 1.06632 D43 -1.00362 -0.00023 -0.00385 0.00037 -0.00348 -1.00710 D44 2.12084 0.00016 0.00549 0.00792 0.01341 2.13425 D45 3.13106 -0.00023 -0.00388 0.00111 -0.00277 3.12829 D46 -0.02766 0.00017 0.00546 0.00865 0.01412 -0.01355 D47 0.99235 -0.00024 -0.00380 0.00018 -0.00362 0.98873 D48 -2.16637 0.00016 0.00554 0.00772 0.01326 -2.15311 D49 -1.16082 0.00002 0.00062 -0.00022 0.00041 -1.16041 D50 1.07199 0.00008 0.00062 -0.00024 0.00037 1.07237 D51 3.09711 -0.00014 0.00083 -0.00130 -0.00046 3.09665 D52 3.11243 0.00000 0.00182 -0.00128 0.00054 3.11297 D53 -0.93795 0.00005 0.00181 -0.00130 0.00050 -0.93744 D54 1.08717 -0.00017 0.00202 -0.00235 -0.00033 1.08684 D55 0.95463 0.00003 0.00167 -0.00193 -0.00025 0.95438 D56 -3.09574 0.00008 0.00167 -0.00195 -0.00029 -3.09603 D57 -1.07063 -0.00014 0.00188 -0.00300 -0.00111 -1.07174 D58 -0.00415 0.00012 0.00344 0.00133 0.00477 0.00062 D59 -3.12718 -0.00031 -0.00669 -0.00685 -0.01353 -3.14071 D60 3.13865 0.00019 -0.00274 0.00659 0.00385 -3.14069 D61 0.01562 -0.00024 -0.01287 -0.00159 -0.01445 0.00117 D62 -0.00151 0.00001 -0.00070 0.00094 0.00024 -0.00127 D63 -2.21364 -0.00007 -0.00347 0.00364 0.00017 -2.21347 D64 2.09609 -0.00007 -0.00195 0.00154 -0.00042 2.09567 D65 2.20770 0.00014 -0.00039 0.00156 0.00116 2.20886 D66 -0.00442 0.00005 -0.00316 0.00425 0.00109 -0.00333 D67 -1.97788 0.00006 -0.00165 0.00215 0.00050 -1.97738 D68 -2.09826 0.00004 -0.00056 -0.00027 -0.00083 -2.09909 D69 1.97280 -0.00005 -0.00332 0.00242 -0.00090 1.97190 D70 -0.00065 -0.00004 -0.00181 0.00032 -0.00149 -0.00214 D71 -1.81229 0.00001 0.00332 -0.00086 0.00245 -1.80984 D72 2.36238 -0.00009 0.00337 -0.00238 0.00099 2.36337 D73 0.26082 0.00010 0.00376 -0.00088 0.00289 0.26371 D74 1.81334 0.00009 -0.00134 0.00086 -0.00048 1.81286 D75 -0.26040 0.00009 -0.00071 0.00055 -0.00017 -0.26057 D76 -2.36054 0.00016 -0.00088 0.00150 0.00062 -2.35992 D77 0.42753 0.00005 0.00300 -0.00125 0.00175 0.42929 D78 2.42406 0.00010 0.00364 -0.00085 0.00279 2.42686 D79 -1.64255 0.00016 0.00262 0.00031 0.00293 -1.63963 D80 -0.42797 -0.00002 -0.00421 0.00139 -0.00283 -0.43079 D81 -2.42671 0.00000 -0.00494 0.00160 -0.00335 -2.43006 D82 1.64193 0.00004 -0.00338 -0.00019 -0.00357 1.63835 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.014469 0.001800 NO RMS Displacement 0.002325 0.001200 NO Predicted change in Energy=-1.745676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069086 0.225305 0.043717 2 6 0 -0.522244 0.355808 -0.038183 3 6 0 -1.615551 2.719465 -0.084872 4 6 0 -2.718228 1.628658 0.013830 5 1 0 -2.428892 -0.380623 -0.806564 6 1 0 -2.359688 -0.321522 0.956178 7 1 0 -3.396369 1.717500 -0.853491 8 1 0 -3.340911 1.791817 0.909076 9 6 0 -0.203401 1.174993 -1.271123 10 1 0 0.433809 0.751226 -2.030836 11 6 0 -0.766779 2.392121 -1.295421 12 1 0 -0.666542 3.126356 -2.078781 13 1 0 -2.049322 3.736558 -0.140128 14 1 0 -0.028653 -0.635056 -0.054860 15 6 0 -0.747878 2.569347 1.195323 16 1 0 -1.313435 2.826017 2.110707 17 6 0 -0.093045 1.155411 1.222310 18 1 0 -0.273615 0.588213 2.154711 19 8 0 1.330089 1.403651 1.238606 20 8 0 0.360533 3.494051 1.201677 21 6 0 1.567291 2.776224 0.873192 22 1 0 2.360947 3.157400 1.528747 23 1 0 1.757716 2.845377 -0.206603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554497 0.000000 3 C 2.538320 2.604684 0.000000 4 C 1.546505 2.538739 1.554187 0.000000 5 H 1.104350 2.183586 3.285257 2.189515 0.000000 6 H 1.102748 2.196299 3.299262 2.195399 1.765090 7 H 2.189363 3.283219 2.183122 1.104542 2.310917 8 H 2.195529 3.302167 2.196664 1.102643 2.914567 9 C 2.472144 1.514222 2.405567 2.860292 2.754736 10 H 3.293152 2.245230 3.443924 3.858222 3.312851 11 C 2.860837 2.405622 1.514264 2.470863 3.269513 12 H 3.858526 3.443951 2.245406 3.291129 4.125932 13 H 3.516119 3.711042 1.107108 2.216840 4.188006 14 H 2.216598 1.107123 3.711059 3.516096 2.528032 15 C 2.926828 2.544053 1.553799 2.482559 3.941534 16 H 3.406928 3.368329 2.218828 2.793565 4.476300 17 C 2.481717 1.553197 2.544212 2.928476 3.454261 18 H 2.794944 2.219146 3.370276 3.412042 3.788537 19 O 3.790864 2.481794 3.487084 4.235513 4.636410 20 O 4.234221 3.487853 2.481955 3.790704 5.179482 21 C 4.518679 3.324932 3.324393 4.518969 5.362532 22 H 5.516130 4.314739 4.313709 5.516343 6.396393 23 H 4.644552 3.380021 3.377810 4.643605 5.319279 6 7 8 9 10 6 H 0.000000 7 H 2.916714 0.000000 8 H 2.330498 1.765005 0.000000 9 C 3.442384 3.265544 3.870105 0.000000 10 H 4.228081 4.121904 4.896368 1.078322 0.000000 11 C 3.869227 2.750484 3.441850 1.341411 2.162124 12 H 4.895465 3.307290 4.226172 2.162088 2.618074 13 H 4.215001 2.529826 2.559502 3.353832 4.318903 14 H 2.560122 4.184954 4.217812 2.187718 2.457667 15 C 3.318471 3.455110 2.722189 2.885140 3.887165 16 H 3.512062 3.788653 2.573741 3.923625 4.950758 17 C 2.718424 3.941680 3.324419 2.495951 3.320226 18 H 2.572119 4.480643 3.522580 3.476432 4.248038 19 O 4.082945 5.178299 4.698670 2.950020 3.452279 20 O 4.692384 4.636180 4.084593 3.436683 4.240001 21 C 5.002408 5.360993 5.006075 3.208952 3.717362 22 H 5.891954 6.394924 5.895760 4.283117 4.708946 23 H 5.323000 5.315559 5.324540 2.787358 3.076692 11 12 13 14 15 11 C 0.000000 12 H 1.078332 0.000000 13 H 2.187952 2.458211 0.000000 14 H 3.353747 4.318724 4.816781 0.000000 15 C 2.497113 3.322143 2.199902 3.514035 0.000000 16 H 3.476897 4.249763 2.537100 4.280113 1.106193 17 C 2.884846 3.887251 3.513628 2.200246 1.558445 18 H 3.924373 4.951668 4.281530 2.537439 2.251720 19 O 3.434417 4.237842 4.331718 2.770480 2.382995 20 O 2.953063 3.457093 2.768872 4.333576 1.443500 21 C 3.209096 3.718433 3.876718 3.878808 2.346609 22 H 4.283018 4.709662 4.750899 4.754021 3.181473 23 H 2.786403 3.075879 3.910520 3.915042 2.884370 16 17 18 19 20 16 H 0.000000 17 C 2.251561 0.000000 18 H 2.467981 1.106206 0.000000 19 O 3.126005 1.444714 2.018924 0.000000 20 O 2.018607 2.382309 3.123190 2.304599 0.000000 21 C 3.135683 2.346409 3.133468 1.440053 1.442027 22 H 3.734913 3.181814 3.732756 2.054869 2.054742 23 H 3.847372 2.884978 3.846674 2.085682 2.087140 21 22 23 21 C 0.000000 22 H 1.097696 0.000000 23 H 1.098636 1.863514 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039667 0.772334 -0.538938 2 6 0 -0.724213 1.302653 0.097302 3 6 0 -0.724164 -1.302028 0.101018 4 6 0 -2.040477 -0.774166 -0.534734 5 1 0 -2.901996 1.156725 0.033966 6 1 0 -2.153310 1.161472 -1.564467 7 1 0 -2.901511 -1.154173 0.043391 8 1 0 -2.158393 -1.169009 -1.557484 9 6 0 -0.600762 0.672962 1.468841 10 1 0 -0.522237 1.312600 2.333408 11 6 0 -0.601166 -0.668447 1.470852 12 1 0 -0.524032 -1.305471 2.337485 13 1 0 -0.706747 -2.408002 0.148000 14 1 0 -0.708433 2.408775 0.141637 15 6 0 0.427676 -0.779916 -0.801731 16 1 0 0.402119 -1.235255 -1.809538 17 6 0 0.427976 0.778528 -0.802794 18 1 0 0.405954 1.232722 -1.811216 19 8 0 1.723520 1.151672 -0.283634 20 8 0 1.723001 -1.152926 -0.285311 21 6 0 2.325529 0.000020 0.336876 22 1 0 3.388616 -0.001368 0.063411 23 1 0 2.103403 -0.000628 1.412822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0265286 1.1687511 1.0614643 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0029873174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000323 -0.000375 0.000039 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114053305130 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9970 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 0.000022442 0.000020692 -0.000006316 2 6 0.000054618 -0.000008404 0.000001827 3 6 0.000188257 0.000120536 0.000097717 4 6 -0.000073214 -0.000078106 -0.000080154 5 1 0.000001722 -0.000042798 -0.000018034 6 1 -0.000020515 -0.000040119 -0.000016176 7 1 -0.000031392 0.000027995 0.000034967 8 1 -0.000008592 0.000026799 0.000028807 9 6 -0.000039848 0.000026603 -0.000152669 10 1 -0.000047899 -0.000035549 0.000070310 11 6 0.000077293 -0.000002173 -0.000075829 12 1 -0.000030027 0.000007197 0.000105199 13 1 0.000005479 0.000013947 -0.000003465 14 1 0.000052811 0.000012078 0.000045010 15 6 -0.000310441 0.000010612 -0.000056866 16 1 0.000066426 -0.000024520 0.000023944 17 6 0.000351970 -0.000149101 0.000163366 18 1 -0.000004203 0.000065025 -0.000028785 19 8 -0.000225173 0.000213928 -0.000091334 20 8 0.001022481 -0.000445094 -0.000409041 21 6 -0.001169577 0.000239523 0.000369870 22 1 0.000103041 -0.000021691 0.000091124 23 1 0.000014342 0.000062620 -0.000093473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169577 RMS 0.000226721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030007 RMS 0.000098538 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -2.02D-05 DEPred=-1.75D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 3.2524D+00 1.0642D-01 Trust test= 1.15D+00 RLast= 3.55D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00458 0.00634 0.00736 0.01051 0.01633 Eigenvalues --- 0.02098 0.02250 0.02877 0.03165 0.03724 Eigenvalues --- 0.03832 0.04538 0.04616 0.04922 0.04997 Eigenvalues --- 0.05058 0.05194 0.05875 0.06953 0.07514 Eigenvalues --- 0.07605 0.07896 0.07966 0.08050 0.08317 Eigenvalues --- 0.08757 0.08956 0.09410 0.10028 0.10231 Eigenvalues --- 0.10958 0.11733 0.12403 0.14824 0.15995 Eigenvalues --- 0.16659 0.18424 0.22948 0.23882 0.25314 Eigenvalues --- 0.27167 0.27373 0.27883 0.28461 0.29731 Eigenvalues --- 0.30032 0.30986 0.31419 0.31459 0.31491 Eigenvalues --- 0.31551 0.31563 0.31582 0.31584 0.31600 Eigenvalues --- 0.32506 0.32998 0.35209 0.36229 0.37904 Eigenvalues --- 0.44490 0.61179 0.73655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.27157765D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24234 -0.17789 -0.08898 0.00198 0.02255 Iteration 1 RMS(Cart)= 0.00078815 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93757 0.00004 0.00012 -0.00021 -0.00009 2.93748 R2 2.92247 0.00009 0.00010 0.00008 0.00018 2.92265 R3 2.08692 0.00004 0.00017 0.00004 0.00021 2.08713 R4 2.08389 0.00001 0.00006 -0.00003 0.00003 2.08393 R5 2.86147 0.00004 -0.00008 0.00023 0.00015 2.86161 R6 2.09216 0.00001 -0.00001 0.00005 0.00004 2.09220 R7 2.93512 0.00001 -0.00008 0.00050 0.00041 2.93553 R8 2.93699 0.00011 0.00024 0.00027 0.00051 2.93750 R9 2.86155 0.00000 -0.00017 0.00017 0.00001 2.86155 R10 2.09213 0.00001 -0.00001 0.00009 0.00009 2.09222 R11 2.93625 -0.00013 -0.00049 -0.00025 -0.00073 2.93552 R12 2.08728 -0.00001 0.00005 -0.00004 0.00001 2.08730 R13 2.08369 0.00003 0.00009 0.00004 0.00013 2.08382 R14 2.03773 -0.00006 -0.00005 -0.00012 -0.00018 2.03756 R15 2.53490 0.00000 0.00008 -0.00005 0.00003 2.53493 R16 2.03775 -0.00007 -0.00004 -0.00012 -0.00017 2.03759 R17 2.09040 -0.00002 0.00003 -0.00003 0.00001 2.09041 R18 2.94503 -0.00002 0.00021 0.00052 0.00073 2.94577 R19 2.72782 0.00008 0.00009 0.00031 0.00040 2.72822 R20 2.09043 -0.00006 -0.00033 0.00009 -0.00025 2.09018 R21 2.73011 -0.00036 -0.00083 -0.00032 -0.00114 2.72897 R22 2.72130 -0.00017 -0.00033 -0.00017 -0.00050 2.72081 R23 2.72504 -0.00103 -0.00113 -0.00083 -0.00197 2.72307 R24 2.07435 0.00012 0.00023 0.00018 0.00041 2.07475 R25 2.07612 0.00010 0.00020 0.00020 0.00040 2.07652 A1 1.91822 -0.00001 -0.00006 -0.00004 -0.00009 1.91813 A2 1.90678 -0.00001 -0.00002 -0.00019 -0.00021 1.90657 A3 1.92565 0.00001 0.00014 0.00010 0.00023 1.92588 A4 1.92437 0.00003 0.00009 0.00009 0.00018 1.92455 A5 1.93409 0.00000 0.00002 0.00021 0.00023 1.93432 A6 1.85370 -0.00002 -0.00016 -0.00018 -0.00034 1.85336 A7 1.87323 -0.00002 0.00015 -0.00070 -0.00056 1.87267 A8 1.94905 0.00002 -0.00005 0.00026 0.00021 1.94926 A9 1.84984 0.00000 0.00018 0.00013 0.00032 1.85016 A10 1.95848 0.00000 0.00005 0.00008 0.00013 1.95861 A11 1.90085 0.00001 -0.00022 0.00054 0.00031 1.90116 A12 1.92813 -0.00001 -0.00009 -0.00031 -0.00040 1.92773 A13 1.87206 -0.00001 0.00021 0.00015 0.00036 1.87242 A14 1.94978 0.00002 -0.00040 0.00013 -0.00027 1.94951 A15 1.85049 -0.00001 -0.00018 -0.00002 -0.00020 1.85029 A16 1.95877 -0.00001 0.00007 -0.00005 0.00002 1.95879 A17 1.90157 0.00002 0.00003 -0.00021 -0.00017 1.90139 A18 1.92695 0.00000 0.00026 -0.00001 0.00025 1.92720 A19 1.91804 -0.00003 -0.00005 0.00013 0.00009 1.91812 A20 1.92396 0.00003 0.00019 0.00030 0.00049 1.92445 A21 1.93438 0.00001 0.00006 -0.00008 -0.00002 1.93436 A22 1.90633 0.00000 -0.00004 0.00014 0.00009 1.90642 A23 1.92663 0.00000 -0.00004 -0.00035 -0.00039 1.92624 A24 1.85347 -0.00002 -0.00012 -0.00014 -0.00026 1.85321 A25 2.07771 -0.00007 -0.00009 -0.00026 -0.00035 2.07736 A26 2.00114 0.00000 -0.00005 0.00003 -0.00002 2.00113 A27 2.20433 0.00006 0.00014 0.00023 0.00037 2.20470 A28 2.00102 0.00001 0.00003 0.00007 0.00009 2.00112 A29 2.07791 -0.00008 -0.00017 -0.00034 -0.00053 2.07738 A30 2.20425 0.00007 0.00017 0.00028 0.00044 2.20468 A31 1.95398 0.00002 0.00029 0.00054 0.00084 1.95482 A32 1.91406 0.00006 0.00007 0.00000 0.00007 1.91413 A33 1.95037 -0.00001 0.00079 -0.00067 0.00011 1.95049 A34 1.99436 -0.00003 -0.00019 -0.00012 -0.00031 1.99405 A35 1.81347 0.00004 -0.00027 0.00002 -0.00025 1.81322 A36 1.83224 -0.00009 -0.00073 0.00016 -0.00056 1.83168 A37 1.91443 -0.00002 -0.00011 -0.00008 -0.00019 1.91424 A38 1.95516 0.00002 0.00013 0.00013 0.00026 1.95542 A39 1.94961 0.00004 -0.00004 -0.00005 -0.00009 1.94952 A40 1.99457 0.00002 -0.00051 -0.00014 -0.00065 1.99392 A41 1.83196 -0.00010 0.00009 -0.00022 -0.00012 1.83185 A42 1.81253 0.00003 0.00046 0.00035 0.00081 1.81334 A43 1.89987 -0.00002 -0.00003 0.00015 0.00013 1.90000 A44 1.89938 0.00000 0.00013 -0.00007 0.00009 1.89947 A45 1.85336 0.00022 -0.00029 0.00071 0.00044 1.85380 A46 1.87395 -0.00012 0.00015 -0.00072 -0.00057 1.87338 A47 1.91553 0.00001 -0.00019 0.00022 0.00002 1.91555 A48 1.87147 -0.00002 0.00043 -0.00003 0.00040 1.87186 A49 1.91517 -0.00007 -0.00004 -0.00006 -0.00011 1.91506 A50 2.02616 0.00000 -0.00007 -0.00006 -0.00013 2.02603 D1 -0.95332 -0.00002 -0.00019 -0.00081 -0.00100 -0.95432 D2 -3.10663 -0.00001 -0.00032 -0.00060 -0.00092 -3.10755 D3 1.07593 -0.00001 -0.00029 -0.00046 -0.00075 1.07518 D4 1.16026 0.00001 -0.00014 -0.00083 -0.00097 1.15929 D5 -0.99305 0.00001 -0.00026 -0.00063 -0.00089 -0.99394 D6 -3.09367 0.00001 -0.00024 -0.00049 -0.00072 -3.09439 D7 -3.09126 -0.00002 -0.00027 -0.00111 -0.00138 -3.09263 D8 1.03862 -0.00002 -0.00040 -0.00090 -0.00130 1.03732 D9 -1.06200 -0.00001 -0.00037 -0.00076 -0.00113 -1.06314 D10 -0.00249 0.00000 0.00037 0.00058 0.00094 -0.00155 D11 2.09956 0.00001 0.00041 0.00102 0.00142 2.10098 D12 -2.13673 0.00002 0.00041 0.00098 0.00139 -2.13534 D13 -2.10548 0.00000 0.00038 0.00077 0.00116 -2.10433 D14 -0.00343 0.00001 0.00042 0.00122 0.00164 -0.00179 D15 2.04347 0.00001 0.00043 0.00118 0.00160 2.04507 D16 2.13044 0.00000 0.00052 0.00081 0.00133 2.13177 D17 -2.05069 0.00001 0.00056 0.00125 0.00181 -2.04888 D18 -0.00379 0.00002 0.00056 0.00122 0.00178 -0.00202 D19 -2.13680 0.00001 -0.00099 0.00236 0.00136 -2.13543 D20 1.00506 0.00005 -0.00010 0.00171 0.00161 1.00667 D21 0.01071 0.00003 -0.00092 0.00225 0.00133 0.01204 D22 -3.13062 0.00007 -0.00003 0.00161 0.00158 -3.12904 D23 2.15107 0.00002 -0.00117 0.00230 0.00113 2.15220 D24 -0.99025 0.00006 -0.00028 0.00165 0.00137 -0.98888 D25 -1.07093 -0.00002 0.00023 -0.00018 0.00005 -1.07088 D26 1.16333 0.00001 -0.00043 -0.00033 -0.00076 1.16256 D27 -3.09465 0.00009 0.00020 0.00016 0.00036 -3.09429 D28 0.93957 -0.00004 0.00038 -0.00067 -0.00029 0.93928 D29 -3.10936 -0.00001 -0.00028 -0.00082 -0.00110 -3.11046 D30 -1.08416 0.00008 0.00036 -0.00033 0.00003 -1.08413 D31 3.09808 -0.00004 0.00023 -0.00040 -0.00018 3.09791 D32 -0.95085 -0.00001 -0.00044 -0.00055 -0.00099 -0.95184 D33 1.07436 0.00007 0.00020 -0.00006 0.00014 1.07450 D34 0.95732 0.00002 -0.00033 -0.00062 -0.00095 0.95637 D35 -1.15536 -0.00001 -0.00052 -0.00116 -0.00167 -1.15703 D36 3.09615 0.00001 -0.00032 -0.00087 -0.00118 3.09497 D37 3.11066 0.00001 -0.00036 -0.00050 -0.00086 3.10981 D38 0.99798 -0.00002 -0.00054 -0.00103 -0.00157 0.99641 D39 -1.03370 0.00000 -0.00034 -0.00074 -0.00108 -1.03478 D40 -1.07251 0.00001 -0.00039 -0.00044 -0.00083 -1.07334 D41 3.09799 -0.00002 -0.00057 -0.00098 -0.00154 3.09645 D42 1.06632 0.00000 -0.00037 -0.00069 -0.00105 1.06526 D43 -1.00710 -0.00001 0.00001 0.00149 0.00150 -1.00560 D44 2.13425 0.00001 0.00113 0.00137 0.00249 2.13674 D45 3.12829 -0.00002 0.00033 0.00125 0.00158 3.12987 D46 -0.01355 0.00000 0.00144 0.00113 0.00257 -0.01098 D47 0.98873 -0.00002 -0.00007 0.00144 0.00137 0.99009 D48 -2.15311 0.00000 0.00104 0.00132 0.00236 -2.15075 D49 -1.16041 -0.00001 0.00034 -0.00057 -0.00023 -1.16064 D50 1.07237 0.00001 0.00037 -0.00032 0.00005 1.07242 D51 3.09665 -0.00007 -0.00002 -0.00051 -0.00053 3.09613 D52 3.11297 0.00000 0.00017 -0.00063 -0.00046 3.11251 D53 -0.93744 0.00003 0.00021 -0.00038 -0.00018 -0.93762 D54 1.08684 -0.00006 -0.00019 -0.00058 -0.00076 1.08609 D55 0.95438 0.00000 -0.00011 -0.00043 -0.00054 0.95384 D56 -3.09603 0.00003 -0.00007 -0.00017 -0.00025 -3.09628 D57 -1.07174 -0.00006 -0.00047 -0.00037 -0.00083 -1.07258 D58 0.00062 -0.00002 0.00018 -0.00190 -0.00172 -0.00110 D59 -3.14071 -0.00004 -0.00102 -0.00176 -0.00279 3.13968 D60 -3.14069 0.00002 0.00114 -0.00260 -0.00145 3.14105 D61 0.00117 0.00000 -0.00006 -0.00246 -0.00253 -0.00136 D62 -0.00127 -0.00001 -0.00036 0.00031 -0.00005 -0.00133 D63 -2.21347 -0.00004 -0.00005 0.00031 0.00026 -2.21321 D64 2.09567 -0.00002 -0.00041 0.00009 -0.00032 2.09534 D65 2.20886 0.00005 -0.00006 0.00094 0.00089 2.20975 D66 -0.00333 0.00002 0.00026 0.00095 0.00120 -0.00213 D67 -1.97738 0.00003 -0.00011 0.00072 0.00061 -1.97676 D68 -2.09909 0.00003 -0.00091 0.00101 0.00010 -2.09899 D69 1.97190 0.00000 -0.00060 0.00101 0.00041 1.97231 D70 -0.00214 0.00001 -0.00096 0.00079 -0.00018 -0.00232 D71 -1.80984 -0.00001 0.00169 -0.00131 0.00039 -1.80945 D72 2.36337 -0.00005 0.00109 -0.00162 -0.00052 2.36285 D73 0.26371 0.00000 0.00175 -0.00156 0.00019 0.26390 D74 1.81286 0.00000 -0.00015 0.00005 -0.00010 1.81275 D75 -0.26057 0.00006 -0.00005 0.00030 0.00024 -0.26033 D76 -2.35992 0.00007 0.00027 0.00039 0.00066 -2.35926 D77 0.42929 0.00004 0.00114 -0.00104 0.00010 0.42939 D78 2.42686 0.00007 0.00157 -0.00107 0.00051 2.42736 D79 -1.63963 -0.00001 0.00146 -0.00149 -0.00003 -1.63966 D80 -0.43079 -0.00001 -0.00186 0.00169 -0.00017 -0.43097 D81 -2.43006 0.00003 -0.00210 0.00219 0.00009 -2.42998 D82 1.63835 0.00008 -0.00228 0.00232 0.00005 1.63840 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.004149 0.001800 NO RMS Displacement 0.000788 0.001200 YES Predicted change in Energy=-2.143267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068923 0.224961 0.043297 2 6 0 -0.522118 0.355678 -0.038043 3 6 0 -1.615388 2.719522 -0.084975 4 6 0 -2.718114 1.628410 0.014091 5 1 0 -2.428214 -0.380575 -0.807627 6 1 0 -2.359980 -0.322802 0.955074 7 1 0 -3.397229 1.717797 -0.852419 8 1 0 -3.339975 1.791528 0.910002 9 6 0 -0.203732 1.174584 -1.271384 10 1 0 0.432564 0.750052 -2.031305 11 6 0 -0.766116 2.392197 -1.295183 12 1 0 -0.664347 3.127480 -2.077240 13 1 0 -2.049588 3.736460 -0.140618 14 1 0 -0.028147 -0.635027 -0.054268 15 6 0 -0.748128 2.569771 1.195073 16 1 0 -1.313026 2.826674 2.110803 17 6 0 -0.092969 1.155568 1.222556 18 1 0 -0.274230 0.589104 2.155113 19 8 0 1.329513 1.404037 1.238593 20 8 0 0.360860 3.494118 1.201205 21 6 0 1.566475 2.776331 0.873009 22 1 0 2.360718 3.157058 1.528475 23 1 0 1.756841 2.845373 -0.207018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554448 0.000000 3 C 2.538697 2.604842 0.000000 4 C 1.546600 2.538693 1.554459 0.000000 5 H 1.104462 2.183468 3.285348 2.189814 0.000000 6 H 1.102767 2.196441 3.300280 2.195663 1.764967 7 H 2.189810 3.284029 2.183434 1.104549 2.311744 8 H 2.195651 3.301632 2.196669 1.102713 2.915405 9 C 2.471661 1.514301 2.405654 2.860161 2.753528 10 H 3.291980 2.245004 3.443997 3.857710 3.310553 11 C 2.861074 2.405691 1.514267 2.471409 3.269335 12 H 3.859292 3.444045 2.245001 3.292239 4.126694 13 H 3.516365 3.711250 1.107154 2.216920 4.187868 14 H 2.216723 1.107143 3.711236 3.516211 2.528363 15 C 2.927323 2.544379 1.553411 2.482282 3.941832 16 H 3.408059 3.368812 2.219087 2.793977 4.477424 17 C 2.482150 1.553416 2.544277 2.928370 3.454670 18 H 2.795226 2.219430 3.369774 3.411261 3.789163 19 O 3.790556 2.481409 3.486370 4.234741 4.635986 20 O 4.234617 3.487864 2.481897 3.790803 5.179536 21 C 4.518189 3.324425 3.323434 4.518093 5.361729 22 H 5.515856 4.314215 4.313244 5.515855 6.395788 23 H 4.643887 3.379465 3.376782 4.642748 5.318097 6 7 8 9 10 6 H 0.000000 7 H 2.916669 0.000000 8 H 2.330839 1.764892 0.000000 9 C 3.442192 3.266350 3.869766 0.000000 10 H 4.227029 4.122331 4.895713 1.078229 0.000000 11 C 3.869790 2.752020 3.442150 1.341427 2.162256 12 H 4.896381 3.309991 4.226981 2.162262 2.618680 13 H 4.215980 2.529387 2.559621 3.353957 4.319074 14 H 2.560020 4.186113 4.217367 2.187897 2.457515 15 C 3.320037 3.454826 2.721140 2.885537 3.887792 16 H 3.514402 3.788694 2.573320 3.924172 4.951414 17 C 2.719644 3.942050 3.323429 2.496470 3.320879 18 H 2.573328 4.480215 3.520642 3.476872 4.248713 19 O 4.083468 5.178115 4.697046 2.950165 3.453179 20 O 4.693872 4.636370 4.084090 3.436961 4.240774 21 C 5.002840 5.360594 5.004444 3.208995 3.718414 22 H 5.892640 6.394849 5.894497 4.283202 4.709935 23 H 5.323157 5.315300 5.323144 2.787159 3.077678 11 12 13 14 15 11 C 0.000000 12 H 1.078245 0.000000 13 H 2.188004 2.457693 0.000000 14 H 3.353887 4.318985 4.817009 0.000000 15 C 2.496643 3.320555 2.199780 3.514251 0.000000 16 H 3.476869 4.248643 2.537544 4.280399 1.106196 17 C 2.884681 3.886330 3.513916 2.200161 1.558833 18 H 3.923983 4.950592 4.281136 2.537797 2.251511 19 O 3.433386 4.235621 4.331368 2.769930 2.382734 20 O 2.952331 3.454515 2.769383 4.333288 1.443714 21 C 3.207741 3.715352 3.876236 3.878148 2.346014 22 H 4.281956 4.706704 4.751040 4.753069 3.181350 23 H 2.784741 3.072371 3.909904 3.914422 2.883866 16 17 18 19 20 16 H 0.000000 17 C 2.251692 0.000000 18 H 2.467343 1.106074 0.000000 19 O 3.125325 1.444108 2.018939 0.000000 20 O 2.018600 2.382275 3.122882 2.303938 0.000000 21 C 3.134676 2.345807 3.133042 1.439790 1.440986 22 H 3.734255 3.181216 3.732294 2.054386 2.054300 23 H 3.846651 2.884600 3.846513 2.085630 2.086319 21 22 23 21 C 0.000000 22 H 1.097911 0.000000 23 H 1.098847 1.863800 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040134 0.771838 -0.538568 2 6 0 -0.724625 1.302549 0.097114 3 6 0 -0.723443 -1.302289 0.101202 4 6 0 -2.040024 -0.774758 -0.534934 5 1 0 -2.902271 1.155732 0.035176 6 1 0 -2.154983 1.161530 -1.563772 7 1 0 -2.901172 -1.156002 0.042219 8 1 0 -2.156876 -1.169301 -1.557996 9 6 0 -0.601510 0.673023 1.468845 10 1 0 -0.524382 1.313035 2.333145 11 6 0 -0.600125 -0.668401 1.470868 12 1 0 -0.520502 -1.305639 2.337009 13 1 0 -0.706117 -2.408300 0.148416 14 1 0 -0.708768 2.408703 0.141138 15 6 0 0.427891 -0.780229 -0.801555 16 1 0 0.403277 -1.235550 -1.809398 17 6 0 0.427875 0.778603 -0.803067 18 1 0 0.405402 1.231791 -1.811787 19 8 0 1.722720 1.151839 -0.283914 20 8 0 1.723649 -1.152098 -0.284801 21 6 0 2.324867 0.000622 0.336660 22 1 0 3.388226 0.000331 0.063389 23 1 0 2.102588 -0.000005 1.412790 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0266297 1.1689304 1.0616124 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0166303885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 -0.000010 -0.000189 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114055972954 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 0.9970 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 -0.000025901 0.000039778 -0.000025517 2 6 0.000003070 0.000015952 0.000036838 3 6 0.000051046 0.000043435 0.000066540 4 6 -0.000006188 -0.000038377 -0.000056920 5 1 -0.000001624 0.000006006 0.000010838 6 1 -0.000010294 0.000000914 -0.000015278 7 1 0.000020541 -0.000003818 0.000034362 8 1 0.000007090 0.000006162 0.000007747 9 6 -0.000001715 0.000069000 -0.000032512 10 1 -0.000003684 -0.000012047 0.000034204 11 6 0.000053763 -0.000039385 -0.000047370 12 1 -0.000058263 -0.000020699 0.000012565 13 1 0.000016479 -0.000002080 -0.000007216 14 1 0.000035055 0.000024752 0.000027611 15 6 -0.000140373 -0.000090498 0.000096913 16 1 0.000039578 -0.000017575 -0.000014319 17 6 -0.000070607 -0.000068975 -0.000012575 18 1 0.000015630 -0.000001268 -0.000006453 19 8 0.000023949 -0.000038736 -0.000007497 20 8 0.000475093 -0.000163102 -0.000251328 21 6 -0.000555302 0.000265675 0.000155488 22 1 0.000075684 -0.000009706 0.000035631 23 1 0.000056971 0.000034595 -0.000041755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555302 RMS 0.000109331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455560 RMS 0.000043385 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -2.67D-06 DEPred=-2.14D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 3.2524D+00 3.3109D-02 Trust test= 1.24D+00 RLast= 1.10D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00407 0.00703 0.00774 0.01044 0.01714 Eigenvalues --- 0.02097 0.02279 0.02918 0.03184 0.03729 Eigenvalues --- 0.03788 0.04519 0.04634 0.04900 0.05001 Eigenvalues --- 0.05053 0.05207 0.05856 0.06895 0.07288 Eigenvalues --- 0.07647 0.07925 0.07961 0.08076 0.08334 Eigenvalues --- 0.08591 0.08943 0.09415 0.10068 0.10240 Eigenvalues --- 0.10864 0.11648 0.12365 0.14591 0.15997 Eigenvalues --- 0.16541 0.18422 0.22718 0.23923 0.25298 Eigenvalues --- 0.27149 0.27308 0.28032 0.28537 0.29622 Eigenvalues --- 0.30081 0.30954 0.31207 0.31437 0.31490 Eigenvalues --- 0.31536 0.31564 0.31581 0.31588 0.31644 Eigenvalues --- 0.32372 0.33034 0.34020 0.36118 0.37852 Eigenvalues --- 0.46123 0.50701 0.72074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.77729753D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16855 -0.08436 -0.05319 -0.03183 0.00083 Iteration 1 RMS(Cart)= 0.00098376 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93748 0.00002 0.00001 0.00004 0.00004 2.93753 R2 2.92265 -0.00004 0.00007 -0.00014 -0.00006 2.92259 R3 2.08713 -0.00001 0.00010 0.00000 0.00010 2.08723 R4 2.08393 -0.00001 0.00002 -0.00003 -0.00001 2.08392 R5 2.86161 0.00001 -0.00003 0.00007 0.00004 2.86166 R6 2.09220 -0.00001 0.00000 -0.00001 -0.00001 2.09219 R7 2.93553 -0.00006 0.00009 -0.00020 -0.00011 2.93543 R8 2.93750 0.00000 0.00014 -0.00007 0.00007 2.93758 R9 2.86155 0.00001 -0.00007 0.00009 0.00003 2.86158 R10 2.09222 -0.00001 0.00001 0.00001 0.00002 2.09223 R11 2.93552 -0.00004 -0.00022 -0.00016 -0.00038 2.93514 R12 2.08730 -0.00004 0.00003 -0.00012 -0.00008 2.08721 R13 2.08382 0.00000 0.00005 0.00003 0.00008 2.08391 R14 2.03756 -0.00002 -0.00003 -0.00005 -0.00008 2.03748 R15 2.53493 -0.00005 0.00006 0.00000 0.00006 2.53499 R16 2.03759 -0.00003 -0.00003 -0.00005 -0.00007 2.03752 R17 2.09041 -0.00004 0.00001 -0.00010 -0.00009 2.09031 R18 2.94577 -0.00005 0.00018 -0.00003 0.00015 2.94591 R19 2.72822 0.00010 0.00007 0.00023 0.00029 2.72852 R20 2.09018 -0.00001 -0.00012 0.00000 -0.00013 2.09005 R21 2.72897 -0.00001 -0.00051 -0.00007 -0.00057 2.72840 R22 2.72081 0.00007 -0.00015 0.00017 0.00002 2.72083 R23 2.72307 -0.00046 -0.00056 -0.00075 -0.00131 2.72176 R24 2.07475 0.00007 0.00012 0.00020 0.00032 2.07507 R25 2.07652 0.00005 0.00009 0.00016 0.00026 2.07678 A1 1.91813 -0.00001 -0.00004 0.00005 0.00000 1.91814 A2 1.90657 0.00001 -0.00005 0.00007 0.00002 1.90659 A3 1.92588 0.00001 0.00009 0.00004 0.00013 1.92602 A4 1.92455 0.00000 0.00004 0.00004 0.00008 1.92463 A5 1.93432 0.00000 0.00006 -0.00009 -0.00003 1.93429 A6 1.85336 -0.00001 -0.00010 -0.00011 -0.00021 1.85315 A7 1.87267 -0.00001 -0.00002 -0.00004 -0.00007 1.87261 A8 1.94926 0.00003 0.00001 0.00040 0.00041 1.94966 A9 1.85016 0.00000 0.00008 0.00019 0.00026 1.85042 A10 1.95861 -0.00001 0.00005 0.00000 0.00005 1.95866 A11 1.90116 0.00002 -0.00003 -0.00007 -0.00010 1.90106 A12 1.92773 -0.00002 -0.00008 -0.00046 -0.00053 1.92720 A13 1.87242 -0.00001 0.00019 -0.00027 -0.00007 1.87234 A14 1.94951 0.00001 -0.00019 0.00004 -0.00014 1.94936 A15 1.85029 -0.00001 -0.00007 0.00006 -0.00001 1.85028 A16 1.95879 -0.00001 0.00004 -0.00010 -0.00006 1.95873 A17 1.90139 0.00002 -0.00011 0.00020 0.00009 1.90149 A18 1.92720 0.00001 0.00013 0.00007 0.00019 1.92740 A19 1.91812 0.00000 0.00002 -0.00003 -0.00001 1.91811 A20 1.92445 0.00000 0.00013 0.00006 0.00018 1.92464 A21 1.93436 0.00000 0.00001 0.00003 0.00004 1.93439 A22 1.90642 0.00000 0.00000 0.00002 0.00003 1.90645 A23 1.92624 0.00000 -0.00008 -0.00009 -0.00017 1.92606 A24 1.85321 0.00000 -0.00008 0.00002 -0.00006 1.85314 A25 2.07736 -0.00003 -0.00003 -0.00019 -0.00022 2.07714 A26 2.00113 0.00001 -0.00001 -0.00006 -0.00006 2.00106 A27 2.20470 0.00003 0.00004 0.00024 0.00028 2.20498 A28 2.00112 -0.00001 0.00002 -0.00001 0.00001 2.00112 A29 2.07738 -0.00002 -0.00008 -0.00023 -0.00032 2.07707 A30 2.20468 0.00003 0.00007 0.00025 0.00031 2.20500 A31 1.95482 0.00001 0.00021 0.00038 0.00059 1.95541 A32 1.91413 0.00001 0.00002 0.00009 0.00010 1.91424 A33 1.95049 -0.00003 0.00019 -0.00068 -0.00049 1.95000 A34 1.99405 -0.00001 -0.00009 -0.00016 -0.00025 1.99379 A35 1.81322 0.00002 -0.00008 0.00013 0.00005 1.81327 A36 1.83168 -0.00001 -0.00027 0.00018 -0.00009 1.83159 A37 1.91424 0.00000 -0.00004 -0.00007 -0.00012 1.91412 A38 1.95542 0.00000 0.00000 0.00017 0.00017 1.95559 A39 1.94952 0.00002 0.00000 -0.00028 -0.00028 1.94924 A40 1.99392 0.00002 -0.00029 0.00010 -0.00019 1.99373 A41 1.83185 -0.00005 0.00003 -0.00010 -0.00006 1.83178 A42 1.81334 0.00001 0.00032 0.00016 0.00048 1.81382 A43 1.90000 -0.00003 0.00009 -0.00001 0.00008 1.90008 A44 1.89947 0.00003 0.00013 0.00013 0.00026 1.89973 A45 1.85380 0.00007 0.00001 0.00042 0.00043 1.85423 A46 1.87338 -0.00004 -0.00010 -0.00042 -0.00052 1.87286 A47 1.91555 0.00000 -0.00006 0.00013 0.00007 1.91562 A48 1.87186 0.00002 0.00015 0.00019 0.00034 1.87220 A49 1.91506 0.00000 -0.00007 0.00001 -0.00006 1.91500 A50 2.02603 -0.00003 0.00007 -0.00027 -0.00020 2.02583 D1 -0.95432 -0.00001 -0.00022 -0.00081 -0.00103 -0.95535 D2 -3.10755 -0.00001 -0.00027 -0.00104 -0.00131 -3.10885 D3 1.07518 0.00000 -0.00023 -0.00082 -0.00105 1.07413 D4 1.15929 -0.00001 -0.00023 -0.00069 -0.00092 1.15838 D5 -0.99394 -0.00001 -0.00028 -0.00092 -0.00119 -0.99513 D6 -3.09439 0.00000 -0.00023 -0.00070 -0.00094 -3.09533 D7 -3.09263 0.00000 -0.00032 -0.00076 -0.00109 -3.09372 D8 1.03732 0.00000 -0.00037 -0.00099 -0.00136 1.03596 D9 -1.06314 0.00001 -0.00033 -0.00078 -0.00111 -1.06424 D10 -0.00155 0.00001 0.00031 0.00126 0.00156 0.00002 D11 2.10098 0.00001 0.00041 0.00130 0.00171 2.10269 D12 -2.13534 0.00001 0.00039 0.00138 0.00177 -2.13357 D13 -2.10433 0.00000 0.00037 0.00112 0.00149 -2.10284 D14 -0.00179 0.00000 0.00047 0.00116 0.00163 -0.00016 D15 2.04507 0.00000 0.00045 0.00123 0.00169 2.04676 D16 2.13177 0.00000 0.00043 0.00129 0.00171 2.13349 D17 -2.04888 0.00001 0.00053 0.00133 0.00186 -2.04702 D18 -0.00202 0.00001 0.00051 0.00141 0.00192 -0.00010 D19 -2.13543 0.00000 -0.00040 -0.00093 -0.00133 -2.13677 D20 1.00667 0.00001 0.00027 -0.00122 -0.00095 1.00572 D21 0.01204 0.00002 -0.00038 -0.00046 -0.00084 0.01120 D22 -3.12904 0.00003 0.00029 -0.00075 -0.00046 -3.12950 D23 2.15220 0.00000 -0.00046 -0.00109 -0.00155 2.15065 D24 -0.98888 0.00000 0.00021 -0.00138 -0.00118 -0.99005 D25 -1.07088 -0.00001 -0.00001 -0.00047 -0.00049 -1.07137 D26 1.16256 0.00002 -0.00043 -0.00027 -0.00070 1.16186 D27 -3.09429 0.00004 -0.00003 -0.00014 -0.00017 -3.09446 D28 0.93928 -0.00002 -0.00001 -0.00046 -0.00048 0.93880 D29 -3.11046 0.00001 -0.00043 -0.00026 -0.00069 -3.11116 D30 -1.08413 0.00003 -0.00003 -0.00013 -0.00016 -1.08429 D31 3.09791 -0.00003 -0.00003 -0.00081 -0.00084 3.09707 D32 -0.95184 0.00000 -0.00044 -0.00061 -0.00105 -0.95289 D33 1.07450 0.00002 -0.00004 -0.00048 -0.00052 1.07397 D34 0.95637 0.00001 -0.00034 -0.00052 -0.00086 0.95550 D35 -1.15703 0.00001 -0.00051 -0.00059 -0.00110 -1.15813 D36 3.09497 0.00001 -0.00037 -0.00057 -0.00094 3.09403 D37 3.10981 0.00000 -0.00028 -0.00081 -0.00108 3.10872 D38 0.99641 -0.00001 -0.00045 -0.00087 -0.00132 0.99509 D39 -1.03478 -0.00001 -0.00031 -0.00085 -0.00116 -1.03594 D40 -1.07334 0.00000 -0.00027 -0.00066 -0.00093 -1.07427 D41 3.09645 0.00000 -0.00044 -0.00073 -0.00117 3.09528 D42 1.06526 0.00000 -0.00030 -0.00071 -0.00101 1.06425 D43 -1.00560 -0.00002 0.00038 -0.00149 -0.00111 -1.00671 D44 2.13674 -0.00002 0.00091 -0.00190 -0.00099 2.13576 D45 3.12987 -0.00002 0.00045 -0.00129 -0.00084 3.12903 D46 -0.01098 -0.00001 0.00099 -0.00170 -0.00071 -0.01169 D47 0.99009 -0.00003 0.00034 -0.00145 -0.00111 0.98898 D48 -2.15075 -0.00003 0.00087 -0.00186 -0.00099 -2.15174 D49 -1.16064 -0.00001 -0.00003 -0.00079 -0.00082 -1.16146 D50 1.07242 0.00000 0.00002 -0.00063 -0.00061 1.07181 D51 3.09613 -0.00003 -0.00018 -0.00076 -0.00094 3.09519 D52 3.11251 0.00000 -0.00016 -0.00061 -0.00077 3.11174 D53 -0.93762 0.00001 -0.00011 -0.00045 -0.00057 -0.93818 D54 1.08609 -0.00001 -0.00032 -0.00058 -0.00089 1.08519 D55 0.95384 0.00000 -0.00022 -0.00066 -0.00089 0.95296 D56 -3.09628 0.00001 -0.00017 -0.00051 -0.00068 -3.09696 D57 -1.07258 -0.00002 -0.00038 -0.00063 -0.00101 -1.07358 D58 -0.00110 0.00001 -0.00032 0.00211 0.00179 0.00069 D59 3.13968 0.00001 -0.00090 0.00255 0.00165 3.14133 D60 3.14105 0.00002 0.00041 0.00179 0.00220 -3.13994 D61 -0.00136 0.00001 -0.00017 0.00224 0.00206 0.00071 D62 -0.00133 0.00000 0.00001 0.00103 0.00104 -0.00029 D63 -2.21321 -0.00002 0.00027 0.00078 0.00106 -2.21215 D64 2.09534 0.00000 0.00001 0.00060 0.00061 2.09596 D65 2.20975 0.00002 0.00024 0.00149 0.00173 2.21148 D66 -0.00213 0.00000 0.00050 0.00125 0.00174 -0.00039 D67 -1.97676 0.00002 0.00024 0.00107 0.00130 -1.97546 D68 -2.09899 0.00004 -0.00007 0.00168 0.00161 -2.09738 D69 1.97231 0.00002 0.00019 0.00143 0.00163 1.97394 D70 -0.00232 0.00003 -0.00007 0.00125 0.00118 -0.00114 D71 -1.80945 0.00000 0.00012 -0.00161 -0.00149 -1.81095 D72 2.36285 -0.00002 -0.00019 -0.00179 -0.00198 2.36087 D73 0.26390 -0.00002 0.00008 -0.00175 -0.00167 0.26223 D74 1.81275 0.00001 0.00005 -0.00052 -0.00047 1.81229 D75 -0.26033 0.00002 0.00008 -0.00023 -0.00014 -0.26047 D76 -2.35926 0.00002 0.00025 -0.00036 -0.00012 -2.35938 D77 0.42939 0.00000 -0.00001 -0.00074 -0.00075 0.42864 D78 2.42736 0.00003 0.00012 -0.00051 -0.00040 2.42696 D79 -1.63966 -0.00004 0.00010 -0.00106 -0.00096 -1.64062 D80 -0.43097 0.00002 -0.00004 0.00162 0.00159 -0.42938 D81 -2.42998 0.00003 0.00001 0.00182 0.00182 -2.42815 D82 1.63840 0.00006 -0.00014 0.00202 0.00188 1.64028 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003972 0.001800 NO RMS Displacement 0.000984 0.001200 YES Predicted change in Energy=-8.940335D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068875 0.224887 0.042596 2 6 0 -0.522026 0.355882 -0.037902 3 6 0 -1.615643 2.719531 -0.084946 4 6 0 -2.718213 1.628256 0.014679 5 1 0 -2.427735 -0.379860 -0.809139 6 1 0 -2.360415 -0.323968 0.953555 7 1 0 -3.398307 1.718122 -0.850958 8 1 0 -3.339090 1.791015 0.911390 9 6 0 -0.203210 1.174984 -1.271030 10 1 0 0.434545 0.750956 -2.029948 11 6 0 -0.766822 2.392055 -1.295447 12 1 0 -0.666387 3.127036 -2.077908 13 1 0 -2.050158 3.736333 -0.140795 14 1 0 -0.027461 -0.634526 -0.053699 15 6 0 -0.748080 2.570159 1.194695 16 1 0 -1.311928 2.827811 2.110802 17 6 0 -0.093324 1.155696 1.222828 18 1 0 -0.275437 0.589637 2.155386 19 8 0 1.328916 1.403779 1.239094 20 8 0 0.361411 3.494155 1.199104 21 6 0 1.566418 2.775826 0.872899 22 1 0 2.360468 3.156294 1.529028 23 1 0 1.758097 2.844237 -0.207074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554471 0.000000 3 C 2.538688 2.604813 0.000000 4 C 1.546566 2.538689 1.554499 0.000000 5 H 1.104514 2.183541 3.284840 2.189882 0.000000 6 H 1.102762 2.196556 3.300918 2.195606 1.764864 7 H 2.189882 3.284776 2.183457 1.104505 2.311987 8 H 2.195679 3.301002 2.196610 1.102755 2.916073 9 C 2.471639 1.514324 2.405699 2.860724 2.753070 10 H 3.292308 2.244851 3.444066 3.858761 3.310855 11 C 2.860476 2.405691 1.514282 2.471386 3.267819 12 H 3.858235 3.444091 2.244781 3.291694 4.124372 13 H 3.516282 3.711230 1.107163 2.216858 4.187158 14 H 2.217032 1.107137 3.711199 3.516391 2.529202 15 C 2.927821 2.544292 1.553210 2.482145 3.941980 16 H 3.409642 3.369170 2.219297 2.794692 4.478865 17 C 2.482369 1.553360 2.544270 2.927965 3.454895 18 H 2.795236 2.219450 3.369227 3.410060 3.789554 19 O 3.790300 2.480885 3.486361 4.234245 4.635628 20 O 4.234609 3.487033 2.481445 3.790583 5.178838 21 C 4.517969 3.323746 3.323575 4.517911 5.361051 22 H 5.515588 4.313508 4.313367 5.515537 6.395178 23 H 4.644249 3.379274 3.378253 4.643828 5.317751 6 7 8 9 10 6 H 0.000000 7 H 2.916097 0.000000 8 H 2.330823 1.764848 0.000000 9 C 3.442262 3.268043 3.869908 0.000000 10 H 4.227121 4.125067 4.896275 1.078187 0.000000 11 C 3.869668 2.752540 3.442084 1.341461 2.162401 12 H 4.895807 3.309658 4.226605 2.162428 2.619181 13 H 4.216623 2.528837 2.559824 3.353977 4.319158 14 H 2.560016 4.187264 4.216815 2.187947 2.457350 15 C 3.321708 3.454616 2.720416 2.884996 3.886699 16 H 3.517422 3.788986 2.573504 3.924013 4.950687 17 C 2.720591 3.942059 3.321991 2.496353 3.320092 18 H 2.574141 4.479274 3.518068 3.476805 4.248190 19 O 4.083846 5.178201 4.695489 2.949658 3.451480 20 O 4.695390 4.636003 4.083769 3.434954 4.237601 21 C 5.003523 5.360869 5.003532 3.207914 3.715880 22 H 5.893227 6.395011 5.893252 4.282332 4.707563 23 H 5.324164 5.317070 5.323679 2.786599 3.075141 11 12 13 14 15 11 C 0.000000 12 H 1.078207 0.000000 13 H 2.187981 2.457331 0.000000 14 H 3.353921 4.319144 4.816981 0.000000 15 C 2.496574 3.320651 2.199751 3.513942 0.000000 16 H 3.477004 4.248712 2.537732 4.280502 1.106147 17 C 2.885116 3.887087 3.514023 2.199717 1.558911 18 H 3.924082 4.950961 4.280629 2.537740 2.251397 19 O 3.434051 4.237140 4.331633 2.768711 2.382504 20 O 2.951324 3.453976 2.769412 4.332060 1.443868 21 C 3.208272 3.716993 3.876825 3.876795 2.345794 22 H 4.282717 4.708790 4.751672 4.751584 3.180944 23 H 2.786439 3.075406 3.911910 3.913251 2.884614 16 17 18 19 20 16 H 0.000000 17 C 2.251547 0.000000 18 H 2.466926 1.106007 0.000000 19 O 3.124387 1.443805 2.019001 0.000000 20 O 2.018730 2.382380 3.123504 2.303765 0.000000 21 C 3.133684 2.345637 3.133149 1.439799 1.440294 22 H 3.732674 3.180762 3.732030 2.054135 2.054077 23 H 3.846800 2.885056 3.847038 2.085790 2.085776 21 22 23 21 C 0.000000 22 H 1.098079 0.000000 23 H 1.098983 1.863942 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040220 0.772848 -0.536982 2 6 0 -0.724015 1.302499 0.098199 3 6 0 -0.723812 -1.302313 0.099972 4 6 0 -2.040115 -0.773717 -0.535952 5 1 0 -2.901803 1.155881 0.038267 6 1 0 -2.156315 1.164232 -1.561397 7 1 0 -2.901541 -1.156106 0.039943 8 1 0 -2.156253 -1.166590 -1.559784 9 6 0 -0.600272 0.671757 1.469340 10 1 0 -0.521047 1.311174 2.333839 11 6 0 -0.600654 -0.669703 1.470259 12 1 0 -0.522405 -1.308006 2.335692 13 1 0 -0.707113 -2.408381 0.146279 14 1 0 -0.707132 2.408598 0.143040 15 6 0 0.427723 -0.779942 -0.802002 16 1 0 0.404144 -1.234611 -1.810109 17 6 0 0.427853 0.778969 -0.802936 18 1 0 0.404743 1.232315 -1.811497 19 8 0 1.722605 1.151722 -0.284045 20 8 0 1.723122 -1.152043 -0.284086 21 6 0 2.324736 0.000273 0.336135 22 1 0 3.388033 0.000156 0.061952 23 1 0 2.103523 -0.000117 1.412624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268270 1.1691105 1.0617296 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0291778481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000365 -0.000058 0.000108 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056822792 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 0.9970 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 -0.000007030 0.000001665 -0.000021343 2 6 0.000008282 0.000008402 0.000044965 3 6 -0.000076335 -0.000000759 -0.000004332 4 6 -0.000009746 -0.000016227 -0.000031943 5 1 0.000012827 0.000027323 0.000019597 6 1 0.000005350 0.000004864 -0.000006647 7 1 0.000017297 -0.000014117 0.000017315 8 1 0.000010353 -0.000006252 -0.000004279 9 6 -0.000050067 0.000100347 -0.000025729 10 1 -0.000037866 -0.000016268 -0.000014887 11 6 0.000107701 -0.000063508 -0.000015113 12 1 -0.000011020 -0.000017412 0.000000029 13 1 0.000026183 0.000003867 0.000000575 14 1 -0.000003436 -0.000001294 -0.000004373 15 6 -0.000060794 -0.000087215 0.000124108 16 1 0.000008952 0.000003729 -0.000023389 17 6 -0.000222732 0.000000398 -0.000037607 18 1 0.000029507 -0.000026100 0.000015873 19 8 0.000163682 -0.000083749 0.000024563 20 8 0.000146314 0.000003676 -0.000101062 21 6 -0.000168910 0.000178877 0.000051191 22 1 0.000047755 -0.000003494 -0.000006183 23 1 0.000063735 0.000003245 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222732 RMS 0.000061408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170442 RMS 0.000025999 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -8.50D-07 DEPred=-8.94D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 1.13D-02 DXMaxT set to 1.93D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00387 0.00740 0.00837 0.01023 0.01615 Eigenvalues --- 0.02097 0.02261 0.02877 0.03180 0.03654 Eigenvalues --- 0.03889 0.04580 0.04634 0.04951 0.04990 Eigenvalues --- 0.05068 0.05205 0.05853 0.06955 0.07222 Eigenvalues --- 0.07624 0.07911 0.07972 0.08064 0.08338 Eigenvalues --- 0.08522 0.08967 0.09394 0.09747 0.10243 Eigenvalues --- 0.10745 0.11694 0.12371 0.14549 0.15998 Eigenvalues --- 0.16411 0.18424 0.22131 0.24126 0.25334 Eigenvalues --- 0.26924 0.27302 0.28045 0.28511 0.29482 Eigenvalues --- 0.29981 0.30975 0.31262 0.31438 0.31485 Eigenvalues --- 0.31548 0.31566 0.31583 0.31596 0.31672 Eigenvalues --- 0.32212 0.33056 0.34120 0.36052 0.37679 Eigenvalues --- 0.43577 0.52523 0.71467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.11745737D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09999 0.16484 -0.41440 0.10626 0.04331 Iteration 1 RMS(Cart)= 0.00058333 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93753 -0.00003 -0.00008 0.00002 -0.00007 2.93746 R2 2.92259 -0.00004 -0.00005 -0.00005 -0.00010 2.92248 R3 2.08723 -0.00003 -0.00004 -0.00002 -0.00006 2.08717 R4 2.08392 -0.00001 -0.00002 0.00000 -0.00002 2.08390 R5 2.86166 0.00002 0.00013 -0.00007 0.00006 2.86172 R6 2.09219 0.00000 0.00002 -0.00002 0.00000 2.09218 R7 2.93543 0.00001 0.00009 -0.00014 -0.00005 2.93537 R8 2.93758 0.00000 0.00004 -0.00003 0.00001 2.93759 R9 2.86158 0.00003 0.00012 0.00003 0.00014 2.86172 R10 2.09223 -0.00001 0.00003 -0.00005 -0.00002 2.09222 R11 2.93514 0.00004 -0.00006 0.00008 0.00002 2.93516 R12 2.08721 -0.00003 -0.00006 -0.00004 -0.00009 2.08712 R13 2.08391 -0.00001 0.00000 0.00001 0.00001 2.08392 R14 2.03748 -0.00001 -0.00005 0.00003 -0.00002 2.03746 R15 2.53499 -0.00010 -0.00009 -0.00006 -0.00016 2.53484 R16 2.03752 -0.00001 -0.00005 -0.00001 -0.00006 2.03746 R17 2.09031 -0.00002 -0.00002 -0.00011 -0.00012 2.09019 R18 2.94591 -0.00002 0.00013 -0.00028 -0.00015 2.94576 R19 2.72852 0.00011 0.00013 0.00017 0.00030 2.72882 R20 2.09005 0.00002 0.00007 -0.00003 0.00003 2.09008 R21 2.72840 0.00017 0.00017 0.00000 0.00017 2.72857 R22 2.72083 0.00011 -0.00002 0.00033 0.00031 2.72113 R23 2.72176 -0.00010 -0.00025 -0.00024 -0.00049 2.72127 R24 2.07507 0.00003 0.00004 0.00012 0.00017 2.07524 R25 2.07678 0.00001 0.00007 -0.00005 0.00002 2.07680 A1 1.91814 0.00001 0.00001 -0.00004 -0.00003 1.91811 A2 1.90659 0.00000 -0.00003 -0.00002 -0.00006 1.90653 A3 1.92602 0.00000 0.00000 0.00010 0.00010 1.92612 A4 1.92463 -0.00001 0.00002 -0.00010 -0.00008 1.92455 A5 1.93429 0.00000 0.00004 0.00004 0.00007 1.93436 A6 1.85315 0.00000 -0.00004 0.00002 -0.00001 1.85313 A7 1.87261 -0.00002 -0.00028 -0.00008 -0.00036 1.87225 A8 1.94966 0.00000 0.00013 -0.00001 0.00012 1.94978 A9 1.85042 0.00000 0.00006 0.00002 0.00008 1.85050 A10 1.95866 0.00000 0.00000 -0.00002 -0.00002 1.95864 A11 1.90106 0.00002 0.00022 0.00012 0.00034 1.90140 A12 1.92720 0.00000 -0.00013 -0.00002 -0.00015 1.92704 A13 1.87234 -0.00001 -0.00010 0.00014 0.00004 1.87238 A14 1.94936 0.00001 0.00013 0.00009 0.00022 1.94958 A15 1.85028 0.00000 0.00001 0.00008 0.00009 1.85037 A16 1.95873 0.00000 -0.00006 -0.00006 -0.00012 1.95860 A17 1.90149 0.00001 0.00006 -0.00018 -0.00012 1.90137 A18 1.92740 -0.00001 -0.00004 -0.00006 -0.00010 1.92730 A19 1.91811 0.00000 0.00003 -0.00002 0.00001 1.91812 A20 1.92464 -0.00001 0.00006 -0.00006 0.00001 1.92464 A21 1.93439 0.00000 -0.00003 -0.00004 -0.00007 1.93432 A22 1.90645 0.00001 0.00005 0.00008 0.00013 1.90658 A23 1.92606 0.00000 -0.00010 -0.00001 -0.00011 1.92596 A24 1.85314 0.00000 -0.00001 0.00004 0.00003 1.85317 A25 2.07714 -0.00001 -0.00015 0.00007 -0.00007 2.07707 A26 2.00106 0.00001 0.00000 0.00000 0.00000 2.00106 A27 2.20498 0.00000 0.00014 -0.00007 0.00007 2.20505 A28 2.00112 0.00000 0.00001 -0.00005 -0.00004 2.00108 A29 2.07707 0.00001 -0.00017 0.00012 -0.00003 2.07703 A30 2.20500 0.00000 0.00014 -0.00007 0.00007 2.20507 A31 1.95541 0.00000 0.00016 0.00011 0.00026 1.95568 A32 1.91424 -0.00001 0.00001 -0.00004 -0.00003 1.91420 A33 1.95000 -0.00001 -0.00031 -0.00033 -0.00063 1.94937 A34 1.99379 0.00002 -0.00003 0.00016 0.00013 1.99392 A35 1.81327 0.00000 0.00001 0.00014 0.00015 1.81342 A36 1.83159 0.00000 0.00013 -0.00006 0.00008 1.83167 A37 1.91412 -0.00001 -0.00004 0.00007 0.00003 1.91415 A38 1.95559 -0.00001 0.00013 -0.00022 -0.00008 1.95550 A39 1.94924 0.00003 -0.00006 0.00009 0.00003 1.94927 A40 1.99373 0.00002 0.00009 0.00007 0.00016 1.99389 A41 1.83178 -0.00002 -0.00012 0.00015 0.00003 1.83182 A42 1.81382 -0.00002 -0.00002 -0.00015 -0.00017 1.81365 A43 1.90008 -0.00002 -0.00008 0.00014 0.00006 1.90014 A44 1.89973 0.00005 -0.00014 0.00050 0.00036 1.90008 A45 1.85423 0.00000 0.00028 -0.00003 0.00025 1.85449 A46 1.87286 0.00000 -0.00021 -0.00011 -0.00031 1.87255 A47 1.91562 -0.00001 0.00010 -0.00024 -0.00014 1.91548 A48 1.87220 0.00003 -0.00001 0.00041 0.00040 1.87260 A49 1.91500 0.00003 0.00006 0.00016 0.00021 1.91521 A50 2.02583 -0.00004 -0.00019 -0.00018 -0.00036 2.02547 D1 -0.95535 0.00000 -0.00026 -0.00018 -0.00044 -0.95579 D2 -3.10885 0.00001 -0.00015 -0.00010 -0.00025 -3.10910 D3 1.07413 0.00001 -0.00010 -0.00008 -0.00018 1.07395 D4 1.15838 -0.00001 -0.00025 -0.00034 -0.00059 1.15779 D5 -0.99513 0.00000 -0.00014 -0.00025 -0.00039 -0.99552 D6 -3.09533 0.00000 -0.00009 -0.00023 -0.00033 -3.09566 D7 -3.09372 -0.00001 -0.00031 -0.00027 -0.00058 -3.09430 D8 1.03596 0.00001 -0.00020 -0.00018 -0.00039 1.03557 D9 -1.06424 0.00001 -0.00016 -0.00016 -0.00032 -1.06456 D10 0.00002 0.00000 0.00012 0.00012 0.00024 0.00026 D11 2.10269 0.00000 0.00024 0.00018 0.00042 2.10311 D12 -2.13357 0.00000 0.00025 0.00017 0.00042 -2.13315 D13 -2.10284 0.00000 0.00015 0.00024 0.00038 -2.10246 D14 -0.00016 0.00000 0.00026 0.00029 0.00055 0.00039 D15 2.04676 0.00000 0.00027 0.00029 0.00056 2.04732 D16 2.13349 0.00000 0.00016 0.00025 0.00040 2.13389 D17 -2.04702 0.00000 0.00027 0.00030 0.00057 -2.04645 D18 -0.00010 0.00000 0.00028 0.00030 0.00058 0.00048 D19 -2.13677 0.00002 0.00115 0.00046 0.00162 -2.13515 D20 1.00572 0.00002 0.00046 0.00036 0.00081 1.00653 D21 0.01120 0.00001 0.00112 0.00038 0.00150 0.01270 D22 -3.12950 0.00001 0.00042 0.00028 0.00070 -3.12880 D23 2.15065 0.00002 0.00111 0.00042 0.00154 2.15218 D24 -0.99005 0.00002 0.00042 0.00032 0.00073 -0.98932 D25 -1.07137 0.00000 0.00000 -0.00017 -0.00017 -1.07154 D26 1.16186 0.00002 0.00019 -0.00019 0.00000 1.16186 D27 -3.09446 0.00001 0.00021 -0.00045 -0.00025 -3.09471 D28 0.93880 -0.00001 -0.00019 -0.00020 -0.00038 0.93841 D29 -3.11116 0.00000 0.00001 -0.00022 -0.00021 -3.11137 D30 -1.08429 0.00000 0.00002 -0.00048 -0.00046 -1.08476 D31 3.09707 0.00000 -0.00012 -0.00015 -0.00027 3.09679 D32 -0.95289 0.00002 0.00007 -0.00018 -0.00010 -0.95299 D33 1.07397 0.00001 0.00009 -0.00044 -0.00035 1.07362 D34 0.95550 0.00000 -0.00005 -0.00012 -0.00017 0.95534 D35 -1.15813 0.00001 -0.00018 -0.00009 -0.00026 -1.15839 D36 3.09403 0.00000 -0.00013 -0.00019 -0.00032 3.09371 D37 3.10872 0.00000 -0.00011 -0.00005 -0.00015 3.10857 D38 0.99509 0.00001 -0.00023 -0.00002 -0.00025 0.99484 D39 -1.03594 0.00000 -0.00019 -0.00011 -0.00031 -1.03625 D40 -1.07427 0.00000 -0.00008 -0.00002 -0.00009 -1.07436 D41 3.09528 0.00000 -0.00020 0.00001 -0.00019 3.09509 D42 1.06425 -0.00001 -0.00016 -0.00008 -0.00025 1.06400 D43 -1.00671 0.00001 0.00024 0.00029 0.00053 -1.00618 D44 2.13576 -0.00001 -0.00057 0.00046 -0.00012 2.13564 D45 3.12903 0.00000 0.00018 0.00013 0.00030 3.12933 D46 -0.01169 -0.00002 -0.00064 0.00029 -0.00034 -0.01203 D47 0.98898 0.00000 0.00023 0.00036 0.00059 0.98957 D48 -2.15174 -0.00001 -0.00058 0.00053 -0.00005 -2.15179 D49 -1.16146 -0.00001 -0.00017 -0.00042 -0.00059 -1.16205 D50 1.07181 0.00000 -0.00007 -0.00017 -0.00024 1.07157 D51 3.09519 0.00000 -0.00009 -0.00045 -0.00054 3.09464 D52 3.11174 0.00000 -0.00009 -0.00054 -0.00063 3.11111 D53 -0.93818 0.00001 0.00000 -0.00028 -0.00028 -0.93846 D54 1.08519 0.00001 -0.00001 -0.00057 -0.00058 1.08462 D55 0.95296 0.00000 -0.00003 -0.00030 -0.00033 0.95263 D56 -3.09696 0.00001 0.00007 -0.00005 0.00002 -3.09694 D57 -1.07358 0.00001 0.00006 -0.00033 -0.00028 -1.07386 D58 0.00069 -0.00002 -0.00041 -0.00042 -0.00083 -0.00014 D59 3.14133 0.00000 0.00046 -0.00060 -0.00013 3.14120 D60 -3.13994 -0.00002 -0.00117 -0.00053 -0.00170 3.14154 D61 0.00071 0.00000 -0.00029 -0.00071 -0.00100 -0.00030 D62 -0.00029 0.00000 0.00004 0.00025 0.00029 0.00000 D63 -2.21215 -0.00001 -0.00018 0.00043 0.00026 -2.21190 D64 2.09596 0.00002 -0.00012 0.00049 0.00037 2.09632 D65 2.21148 0.00000 0.00024 0.00048 0.00072 2.21220 D66 -0.00039 -0.00001 0.00002 0.00066 0.00069 0.00030 D67 -1.97546 0.00001 0.00008 0.00072 0.00080 -1.97466 D68 -2.09738 0.00001 0.00033 0.00069 0.00101 -2.09637 D69 1.97394 0.00000 0.00011 0.00087 0.00098 1.97492 D70 -0.00114 0.00003 0.00016 0.00092 0.00109 -0.00005 D71 -1.81095 -0.00001 -0.00018 -0.00128 -0.00145 -1.81240 D72 2.36087 0.00000 -0.00021 -0.00132 -0.00153 2.35934 D73 0.26223 -0.00002 -0.00025 -0.00153 -0.00178 0.26045 D74 1.81229 0.00000 -0.00016 0.00031 0.00015 1.81244 D75 -0.26047 0.00000 -0.00001 0.00009 0.00008 -0.26039 D76 -2.35938 0.00000 -0.00005 0.00001 -0.00003 -2.35941 D77 0.42864 -0.00002 -0.00005 -0.00111 -0.00116 0.42748 D78 2.42696 0.00002 -0.00002 -0.00070 -0.00072 2.42624 D79 -1.64062 -0.00005 -0.00033 -0.00115 -0.00148 -1.64210 D80 -0.42938 0.00003 0.00019 0.00169 0.00188 -0.42750 D81 -2.42815 0.00001 0.00030 0.00163 0.00193 -2.42623 D82 1.64028 0.00003 0.00050 0.00147 0.00197 1.64225 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003705 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-3.515437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068801 0.224802 0.042449 2 6 0 -0.521998 0.356025 -0.037869 3 6 0 -1.615834 2.719473 -0.084935 4 6 0 -2.718269 1.628055 0.014731 5 1 0 -2.427437 -0.379695 -0.809518 6 1 0 -2.360454 -0.324375 0.953165 7 1 0 -3.398584 1.717865 -0.850675 8 1 0 -3.338898 1.790667 0.911647 9 6 0 -0.203676 1.174936 -1.271292 10 1 0 0.432884 0.750295 -2.030854 11 6 0 -0.766898 2.392100 -1.295478 12 1 0 -0.666672 3.127049 -2.077954 13 1 0 -2.050251 3.736304 -0.140812 14 1 0 -0.027166 -0.634250 -0.053557 15 6 0 -0.748098 2.570284 1.194624 16 1 0 -1.311440 2.828378 2.110838 17 6 0 -0.093445 1.155865 1.222861 18 1 0 -0.275576 0.589703 2.155374 19 8 0 1.328899 1.403852 1.239396 20 8 0 0.361506 3.494399 1.197733 21 6 0 1.566680 2.776057 0.873336 22 1 0 2.360216 3.156306 1.530362 23 1 0 1.760058 2.844201 -0.206362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554435 0.000000 3 C 2.538658 2.604722 0.000000 4 C 1.546511 2.538589 1.554506 0.000000 5 H 1.104483 2.183443 3.284594 2.189755 0.000000 6 H 1.102752 2.196591 3.301078 2.195603 1.764822 7 H 2.189802 3.284815 2.183523 1.104456 2.311834 8 H 2.195583 3.300713 2.196544 1.102761 2.916100 9 C 2.471307 1.514357 2.405666 2.860481 2.752313 10 H 3.291375 2.244825 3.444054 3.858062 3.309075 11 C 2.860450 2.405651 1.514358 2.471489 3.267475 12 H 3.858123 3.444046 2.244805 3.291711 4.123892 13 H 3.516330 3.711125 1.107153 2.217015 4.186990 14 H 2.217083 1.107135 3.711105 3.516350 2.529343 15 C 2.927977 2.544229 1.553220 2.482240 3.941971 16 H 3.410343 3.369375 2.219445 2.795283 4.479471 17 C 2.482394 1.553333 2.544183 2.927839 3.454856 18 H 2.795221 2.219379 3.369153 3.409879 3.789567 19 O 3.790409 2.480961 3.486569 4.234340 4.635639 20 O 4.234541 3.486644 2.481053 3.790481 5.178404 21 C 4.518406 3.324067 3.324136 4.518395 5.361318 22 H 5.515777 4.313708 4.313813 5.515768 6.395308 23 H 4.645785 3.380413 3.380377 4.645784 5.319062 6 7 8 9 10 6 H 0.000000 7 H 2.915870 0.000000 8 H 2.330767 1.764835 0.000000 9 C 3.442068 3.267894 3.869621 0.000000 10 H 4.226349 4.124216 4.895613 1.078176 0.000000 11 C 3.869761 2.752855 3.442137 1.341377 2.162355 12 H 4.895805 3.309888 4.226633 2.162364 2.619199 13 H 4.216886 2.529032 2.560037 3.353869 4.319082 14 H 2.560028 4.187398 4.216564 2.187963 2.457298 15 C 3.322205 3.454698 2.720317 2.885157 3.887260 16 H 3.518592 3.789455 2.574002 3.924260 4.951233 17 C 2.720878 3.941997 3.321565 2.496660 3.320870 18 H 2.574405 4.479091 3.517543 3.477025 4.248789 19 O 4.084118 5.178426 4.695250 2.950380 3.453190 20 O 4.695947 4.635766 4.083814 3.434447 4.237804 21 C 5.004141 5.361513 5.003714 3.208921 3.718001 22 H 5.893473 6.395485 5.893020 4.283530 4.710176 23 H 5.325692 5.319338 5.325339 2.788686 3.078085 11 12 13 14 15 11 C 0.000000 12 H 1.078177 0.000000 13 H 2.187952 2.457234 0.000000 14 H 3.353857 4.319088 4.816869 0.000000 15 C 2.496539 3.320599 2.199680 3.513792 0.000000 16 H 3.477046 4.248636 2.537735 4.280626 1.106081 17 C 2.885108 3.887099 3.513881 2.199579 1.558829 18 H 3.924080 4.950974 4.280542 2.537547 2.251448 19 O 3.434324 4.237514 4.331739 2.768483 2.382537 20 O 2.950332 3.452857 2.768898 4.331574 1.444029 21 C 3.208857 3.717683 3.877210 3.876811 2.346010 22 H 4.283483 4.709867 4.751993 4.751495 3.180843 23 H 2.788562 3.077642 3.913898 3.913712 2.885938 16 17 18 19 20 16 H 0.000000 17 C 2.251513 0.000000 18 H 2.467116 1.106025 0.000000 19 O 3.124111 1.443895 2.018959 0.000000 20 O 2.018934 2.382510 3.124134 2.303904 0.000000 21 C 3.133324 2.345890 3.133316 1.439960 1.440032 22 H 3.731695 3.180688 3.731688 2.054111 2.054213 23 H 3.847566 2.885937 3.847644 2.085838 2.085710 21 22 23 21 C 0.000000 22 H 1.098168 0.000000 23 H 1.098994 1.863815 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040245 0.773217 -0.536474 2 6 0 -0.723951 1.302343 0.098873 3 6 0 -0.723887 -1.302380 0.099045 4 6 0 -2.040140 -0.773293 -0.536590 5 1 0 -2.901653 1.155735 0.039322 6 1 0 -2.156668 1.165432 -1.560522 7 1 0 -2.901671 -1.156099 0.038778 8 1 0 -2.156025 -1.165335 -1.560776 9 6 0 -0.600784 0.670771 1.469721 10 1 0 -0.523085 1.309730 2.334682 11 6 0 -0.600650 -0.670606 1.469795 12 1 0 -0.522565 -1.309469 2.334793 13 1 0 -0.707049 -2.408459 0.144774 14 1 0 -0.706808 2.408410 0.144371 15 6 0 0.427813 -0.779520 -0.802453 16 1 0 0.404902 -1.233790 -1.810684 17 6 0 0.427835 0.779309 -0.802607 18 1 0 0.404635 1.233326 -1.810884 19 8 0 1.722715 1.151962 -0.283717 20 8 0 1.722879 -1.151941 -0.283486 21 6 0 2.325247 0.000160 0.335792 22 1 0 3.388369 0.000254 0.060575 23 1 0 2.105449 0.000092 1.412582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269317 1.1690184 1.0616344 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0239450555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000254 0.000027 -0.000006 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057279326 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 0.9970 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 -0.000012631 -0.000026988 -0.000006134 2 6 0.000019848 -0.000006240 0.000019586 3 6 -0.000031222 0.000008754 -0.000006324 4 6 -0.000003901 0.000025702 0.000005107 5 1 0.000003471 0.000006452 0.000006134 6 1 0.000006922 0.000006229 0.000000023 7 1 0.000008415 -0.000003648 -0.000000667 8 1 0.000002091 -0.000001706 -0.000005153 9 6 -0.000000365 0.000012796 -0.000005743 10 1 0.000004080 0.000000892 -0.000000553 11 6 0.000000540 -0.000009026 -0.000007369 12 1 -0.000005185 -0.000003289 -0.000007031 13 1 0.000006132 -0.000001952 0.000000532 14 1 -0.000007154 -0.000007815 -0.000010231 15 6 0.000016407 -0.000052108 0.000043804 16 1 0.000001709 0.000011345 -0.000013924 17 6 -0.000136646 0.000015697 -0.000029795 18 1 0.000019114 -0.000016115 0.000014251 19 8 0.000100375 -0.000017710 -0.000004933 20 8 0.000031548 0.000034004 -0.000015435 21 6 -0.000062222 0.000017814 0.000042530 22 1 0.000006719 0.000006289 -0.000015492 23 1 0.000031959 0.000000623 -0.000003183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136646 RMS 0.000027066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089647 RMS 0.000010268 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -4.57D-07 DEPred=-3.52D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 7.14D-03 DXMaxT set to 1.93D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00369 0.00721 0.00943 0.01009 0.01544 Eigenvalues --- 0.02098 0.02372 0.02804 0.03171 0.03819 Eigenvalues --- 0.03855 0.04537 0.04611 0.04959 0.04990 Eigenvalues --- 0.05069 0.05205 0.05929 0.06970 0.07333 Eigenvalues --- 0.07631 0.07860 0.07968 0.08016 0.08271 Eigenvalues --- 0.08563 0.08993 0.09136 0.09461 0.10306 Eigenvalues --- 0.10933 0.11781 0.12421 0.14565 0.15996 Eigenvalues --- 0.16658 0.18426 0.22773 0.24156 0.25494 Eigenvalues --- 0.27179 0.27298 0.27904 0.28579 0.29603 Eigenvalues --- 0.29933 0.31017 0.31278 0.31459 0.31502 Eigenvalues --- 0.31538 0.31581 0.31585 0.31591 0.31676 Eigenvalues --- 0.32337 0.33095 0.34339 0.36069 0.37217 Eigenvalues --- 0.39863 0.51772 0.71841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.79793752D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23538 -0.13997 -0.19873 0.09744 0.00588 Iteration 1 RMS(Cart)= 0.00026290 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93746 0.00000 -0.00001 0.00005 0.00004 2.93750 R2 2.92248 0.00001 -0.00006 0.00015 0.00009 2.92257 R3 2.08717 -0.00001 -0.00003 0.00000 -0.00003 2.08714 R4 2.08390 0.00000 -0.00001 0.00000 -0.00001 2.08389 R5 2.86172 0.00001 0.00001 0.00005 0.00005 2.86177 R6 2.09218 0.00000 -0.00001 0.00002 0.00002 2.09220 R7 2.93537 0.00000 -0.00006 0.00001 -0.00005 2.93532 R8 2.93759 -0.00001 -0.00005 0.00001 -0.00004 2.93755 R9 2.86172 0.00001 0.00004 0.00000 0.00004 2.86176 R10 2.09222 0.00000 -0.00001 -0.00001 -0.00002 2.09220 R11 2.93516 0.00003 0.00005 0.00001 0.00006 2.93522 R12 2.08712 0.00000 -0.00003 0.00001 -0.00002 2.08709 R13 2.08392 -0.00001 -0.00001 0.00000 -0.00001 2.08391 R14 2.03746 0.00000 0.00001 -0.00001 0.00000 2.03746 R15 2.53484 -0.00001 -0.00004 0.00002 -0.00002 2.53481 R16 2.03746 0.00000 0.00000 0.00000 0.00000 2.03746 R17 2.09019 -0.00001 -0.00004 -0.00002 -0.00006 2.09013 R18 2.94576 0.00000 -0.00010 -0.00003 -0.00012 2.94564 R19 2.72882 0.00004 0.00006 0.00003 0.00009 2.72891 R20 2.09008 0.00002 0.00003 0.00003 0.00006 2.09014 R21 2.72857 0.00009 0.00012 0.00014 0.00026 2.72883 R22 2.72113 0.00002 0.00013 -0.00012 0.00001 2.72114 R23 2.72127 -0.00001 -0.00002 -0.00005 -0.00007 2.72119 R24 2.07524 0.00000 0.00002 0.00001 0.00003 2.07527 R25 2.07680 0.00001 -0.00002 0.00005 0.00003 2.07683 A1 1.91811 0.00000 0.00000 -0.00001 0.00000 1.91811 A2 1.90653 0.00000 0.00001 -0.00002 -0.00001 1.90652 A3 1.92612 0.00000 0.00001 -0.00005 -0.00004 1.92608 A4 1.92455 0.00000 -0.00003 0.00004 0.00001 1.92456 A5 1.93436 0.00000 -0.00001 0.00001 0.00000 1.93436 A6 1.85313 0.00000 0.00002 0.00002 0.00003 1.85316 A7 1.87225 0.00000 -0.00004 0.00000 -0.00003 1.87221 A8 1.94978 0.00000 0.00004 -0.00005 -0.00001 1.94977 A9 1.85050 0.00000 0.00001 -0.00005 -0.00004 1.85046 A10 1.95864 0.00000 -0.00001 -0.00002 -0.00003 1.95861 A11 1.90140 0.00000 0.00004 -0.00003 0.00002 1.90142 A12 1.92704 0.00001 -0.00004 0.00014 0.00009 1.92714 A13 1.87238 0.00000 -0.00003 -0.00003 -0.00007 1.87232 A14 1.94958 0.00000 0.00007 0.00004 0.00011 1.94969 A15 1.85037 0.00000 0.00004 -0.00001 0.00004 1.85040 A16 1.95860 0.00000 -0.00004 0.00001 -0.00003 1.95857 A17 1.90137 0.00000 0.00000 0.00000 0.00000 1.90137 A18 1.92730 0.00000 -0.00003 -0.00001 -0.00004 1.92726 A19 1.91812 0.00000 0.00000 0.00000 -0.00001 1.91812 A20 1.92464 0.00000 -0.00004 0.00000 -0.00004 1.92460 A21 1.93432 0.00000 -0.00001 0.00003 0.00001 1.93434 A22 1.90658 0.00000 0.00002 -0.00003 -0.00001 1.90657 A23 1.92596 0.00000 0.00000 0.00001 0.00001 1.92597 A24 1.85317 0.00000 0.00003 0.00000 0.00003 1.85320 A25 2.07707 0.00000 0.00000 -0.00004 -0.00004 2.07703 A26 2.00106 0.00000 0.00000 0.00001 0.00001 2.00108 A27 2.20505 0.00000 0.00000 0.00002 0.00003 2.20508 A28 2.00108 0.00000 -0.00002 0.00003 0.00001 2.00109 A29 2.07703 0.00000 0.00002 -0.00005 -0.00003 2.07701 A30 2.20507 0.00000 0.00000 0.00002 0.00002 2.20509 A31 1.95568 -0.00001 0.00003 -0.00006 -0.00003 1.95564 A32 1.91420 -0.00001 -0.00001 0.00003 0.00002 1.91422 A33 1.94937 0.00000 -0.00022 -0.00003 -0.00024 1.94912 A34 1.99392 0.00001 0.00004 0.00007 0.00012 1.99404 A35 1.81342 -0.00001 0.00007 -0.00010 -0.00003 1.81339 A36 1.83167 0.00001 0.00008 0.00009 0.00017 1.83184 A37 1.91415 0.00001 0.00002 0.00003 0.00005 1.91420 A38 1.95550 -0.00001 -0.00004 0.00006 0.00002 1.95553 A39 1.94927 0.00001 -0.00001 -0.00004 -0.00004 1.94923 A40 1.99389 0.00001 0.00009 0.00010 0.00020 1.99409 A41 1.83182 -0.00001 0.00001 -0.00002 -0.00001 1.83181 A42 1.81365 -0.00001 -0.00008 -0.00016 -0.00024 1.81341 A43 1.90014 -0.00002 0.00000 -0.00003 -0.00002 1.90012 A44 1.90008 0.00000 0.00009 -0.00007 0.00002 1.90010 A45 1.85449 0.00002 0.00006 0.00020 0.00026 1.85475 A46 1.87255 0.00001 -0.00007 0.00007 0.00000 1.87255 A47 1.91548 -0.00001 -0.00003 -0.00004 -0.00007 1.91541 A48 1.87260 0.00000 0.00008 -0.00004 0.00004 1.87264 A49 1.91521 0.00001 0.00006 0.00004 0.00010 1.91531 A50 2.02547 -0.00002 -0.00009 -0.00019 -0.00028 2.02519 D1 -0.95579 0.00000 -0.00009 0.00007 -0.00002 -0.95581 D2 -3.10910 0.00000 -0.00008 0.00012 0.00005 -3.10905 D3 1.07395 0.00000 -0.00005 0.00002 -0.00004 1.07391 D4 1.15779 0.00000 -0.00012 0.00011 -0.00001 1.15778 D5 -0.99552 0.00000 -0.00011 0.00016 0.00005 -0.99547 D6 -3.09566 0.00000 -0.00009 0.00006 -0.00003 -3.09569 D7 -3.09430 0.00000 -0.00009 0.00009 0.00000 -3.09430 D8 1.03557 0.00000 -0.00008 0.00014 0.00007 1.03564 D9 -1.06456 0.00000 -0.00005 0.00004 -0.00001 -1.06457 D10 0.00026 0.00000 0.00010 -0.00005 0.00005 0.00031 D11 2.10311 0.00000 0.00010 -0.00009 0.00001 2.10311 D12 -2.13315 0.00000 0.00011 -0.00008 0.00003 -2.13313 D13 -2.10246 0.00000 0.00010 -0.00005 0.00005 -2.10241 D14 0.00039 0.00000 0.00011 -0.00010 0.00001 0.00040 D15 2.04732 0.00000 0.00011 -0.00009 0.00003 2.04734 D16 2.13389 0.00000 0.00011 -0.00011 0.00000 2.13389 D17 -2.04645 0.00000 0.00011 -0.00015 -0.00004 -2.04649 D18 0.00048 0.00000 0.00012 -0.00014 -0.00002 0.00045 D19 -2.13515 0.00000 0.00012 -0.00015 -0.00002 -2.13517 D20 1.00653 0.00000 -0.00005 -0.00007 -0.00011 1.00642 D21 0.01270 -0.00001 0.00014 -0.00022 -0.00008 0.01263 D22 -3.12880 -0.00001 -0.00003 -0.00014 -0.00017 -3.12897 D23 2.15218 0.00000 0.00011 -0.00008 0.00004 2.15222 D24 -0.98932 0.00000 -0.00006 0.00000 -0.00006 -0.98938 D25 -1.07154 0.00000 -0.00009 -0.00002 -0.00011 -1.07165 D26 1.16186 0.00001 0.00002 0.00019 0.00021 1.16207 D27 -3.09471 0.00000 -0.00011 0.00001 -0.00011 -3.09482 D28 0.93841 -0.00001 -0.00011 -0.00005 -0.00016 0.93825 D29 -3.11137 0.00001 0.00000 0.00016 0.00016 -3.11121 D30 -1.08476 0.00000 -0.00013 -0.00002 -0.00016 -1.08491 D31 3.09679 0.00000 -0.00012 0.00000 -0.00012 3.09667 D32 -0.95299 0.00001 -0.00001 0.00021 0.00019 -0.95280 D33 1.07362 0.00000 -0.00015 0.00003 -0.00012 1.07350 D34 0.95534 0.00000 -0.00002 0.00004 0.00002 0.95536 D35 -1.15839 0.00000 0.00001 0.00006 0.00008 -1.15832 D36 3.09371 0.00000 -0.00004 0.00008 0.00004 3.09375 D37 3.10857 0.00000 -0.00004 0.00005 0.00000 3.10857 D38 0.99484 0.00000 -0.00001 0.00007 0.00006 0.99490 D39 -1.03625 0.00000 -0.00006 0.00009 0.00003 -1.03622 D40 -1.07436 0.00000 -0.00002 0.00006 0.00004 -1.07433 D41 3.09509 0.00000 0.00001 0.00008 0.00010 3.09519 D42 1.06400 0.00000 -0.00004 0.00010 0.00006 1.06406 D43 -1.00618 0.00000 -0.00012 -0.00006 -0.00018 -1.00636 D44 2.13564 0.00000 -0.00046 0.00010 -0.00036 2.13528 D45 3.12933 0.00000 -0.00016 -0.00010 -0.00025 3.12908 D46 -0.01203 0.00000 -0.00050 0.00007 -0.00043 -0.01246 D47 0.98957 -0.00001 -0.00009 -0.00009 -0.00018 0.98940 D48 -2.15179 -0.00001 -0.00043 0.00007 -0.00035 -2.15214 D49 -1.16205 0.00000 -0.00020 -0.00009 -0.00028 -1.16233 D50 1.07157 0.00000 -0.00012 -0.00001 -0.00014 1.07143 D51 3.09464 0.00001 -0.00016 0.00009 -0.00007 3.09458 D52 3.11111 0.00000 -0.00018 -0.00005 -0.00022 3.11089 D53 -0.93846 0.00000 -0.00010 0.00003 -0.00008 -0.93854 D54 1.08462 0.00001 -0.00014 0.00014 -0.00001 1.08461 D55 0.95263 0.00000 -0.00011 -0.00005 -0.00015 0.95248 D56 -3.09694 0.00000 -0.00003 0.00003 -0.00001 -3.09695 D57 -1.07386 0.00001 -0.00007 0.00013 0.00007 -1.07380 D58 -0.00014 0.00000 0.00012 0.00007 0.00019 0.00005 D59 3.14120 0.00000 0.00049 -0.00011 0.00038 3.14158 D60 3.14154 0.00000 -0.00006 0.00015 0.00009 -3.14155 D61 -0.00030 0.00000 0.00031 -0.00002 0.00028 -0.00001 D62 0.00000 0.00000 0.00017 0.00002 0.00019 0.00020 D63 -2.21190 0.00000 0.00013 -0.00017 -0.00003 -2.21193 D64 2.09632 0.00001 0.00018 -0.00002 0.00016 2.09649 D65 2.21220 0.00000 0.00024 0.00002 0.00026 2.21246 D66 0.00030 -0.00001 0.00020 -0.00017 0.00003 0.00033 D67 -1.97466 0.00000 0.00025 -0.00002 0.00023 -1.97444 D68 -2.09637 0.00000 0.00039 -0.00001 0.00038 -2.09599 D69 1.97492 0.00000 0.00035 -0.00020 0.00015 1.97507 D70 -0.00005 0.00001 0.00040 -0.00005 0.00035 0.00030 D71 -1.81240 -0.00001 -0.00054 -0.00025 -0.00079 -1.81319 D72 2.35934 0.00000 -0.00050 -0.00010 -0.00060 2.35874 D73 0.26045 -0.00001 -0.00061 -0.00018 -0.00079 0.25966 D74 1.81244 0.00001 0.00001 0.00026 0.00026 1.81270 D75 -0.26039 0.00000 -0.00002 0.00025 0.00023 -0.26016 D76 -2.35941 0.00000 -0.00009 0.00021 0.00012 -2.35929 D77 0.42748 -0.00001 -0.00037 -0.00032 -0.00068 0.42679 D78 2.42624 0.00000 -0.00028 -0.00024 -0.00051 2.42572 D79 -1.64210 -0.00003 -0.00045 -0.00046 -0.00092 -1.64302 D80 -0.42750 0.00001 0.00063 0.00030 0.00092 -0.42658 D81 -2.42623 -0.00001 0.00064 0.00014 0.00078 -2.42544 D82 1.64225 0.00001 0.00066 0.00038 0.00104 1.64329 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001958 0.001800 NO RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-6.827004D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068832 0.224768 0.042441 2 6 0 -0.522012 0.356024 -0.037911 3 6 0 -1.615944 2.719469 -0.084949 4 6 0 -2.718345 1.628053 0.014778 5 1 0 -2.427465 -0.379711 -0.809519 6 1 0 -2.360412 -0.324421 0.953166 7 1 0 -3.398670 1.717830 -0.850607 8 1 0 -3.338936 1.790653 0.911718 9 6 0 -0.203776 1.174967 -1.271368 10 1 0 0.432781 0.750325 -2.030933 11 6 0 -0.767145 2.392048 -1.295599 12 1 0 -0.667278 3.126873 -2.078238 13 1 0 -2.050260 3.736334 -0.140789 14 1 0 -0.027173 -0.634255 -0.053685 15 6 0 -0.748038 2.570280 1.194536 16 1 0 -1.311210 2.828621 2.110747 17 6 0 -0.093519 1.155872 1.222800 18 1 0 -0.275441 0.589626 2.155338 19 8 0 1.328978 1.403791 1.239375 20 8 0 0.361524 3.494519 1.197180 21 6 0 1.566810 2.776071 0.873608 22 1 0 2.360013 3.156310 1.531069 23 1 0 1.761094 2.844248 -0.205944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554457 0.000000 3 C 2.538674 2.604760 0.000000 4 C 1.546558 2.538644 1.554484 0.000000 5 H 1.104467 2.183446 3.284583 2.189793 0.000000 6 H 1.102746 2.196578 3.301088 2.195642 1.764826 7 H 2.189803 3.284837 2.183490 1.104443 2.311840 8 H 2.195633 3.300760 2.196530 1.102758 2.916148 9 C 2.471317 1.514384 2.405680 2.860510 2.752294 10 H 3.291376 2.244826 3.444076 3.858100 3.309054 11 C 2.860392 2.405674 1.514377 2.471428 3.267351 12 H 3.857959 3.444074 2.244805 3.291513 4.123595 13 H 3.516392 3.711149 1.107142 2.217067 4.187040 14 H 2.217100 1.107143 3.711150 3.516409 2.529324 15 C 2.928010 2.544198 1.553254 2.482283 3.941974 16 H 3.410562 3.369466 2.219427 2.795439 4.479662 17 C 2.482351 1.553304 2.544174 2.927795 3.454800 18 H 2.795300 2.219393 3.369282 3.410001 3.789617 19 O 3.790496 2.481015 3.486747 4.234472 4.635699 20 O 4.234540 3.486580 2.480914 3.790430 5.178316 21 C 4.518615 3.324255 3.324448 4.518637 5.361540 22 H 5.515851 4.313857 4.313997 5.515834 6.395446 23 H 4.646688 3.381134 3.381508 4.646851 5.319985 6 7 8 9 10 6 H 0.000000 7 H 2.915882 0.000000 8 H 2.330829 1.764841 0.000000 9 C 3.442063 3.267888 3.869647 0.000000 10 H 4.226329 4.124228 4.895644 1.078176 0.000000 11 C 3.869709 2.752728 3.442097 1.341365 2.162359 12 H 4.895666 3.309529 4.226474 2.162362 2.619226 13 H 4.216950 2.529112 2.560104 3.353851 4.319072 14 H 2.560030 4.187408 4.216629 2.187973 2.457260 15 C 3.322244 3.454726 2.720396 2.885100 3.887187 16 H 3.518877 3.789587 2.574242 3.924243 4.951195 17 C 2.720805 3.941934 3.321514 2.496677 3.320879 18 H 2.574452 4.479186 3.517677 3.477078 4.248796 19 O 4.084144 5.178542 4.695364 2.950513 3.453274 20 O 4.696040 4.635636 4.083877 3.434184 4.237499 21 C 5.004244 5.361789 5.003883 3.209273 3.718336 22 H 5.893375 6.395626 5.892930 4.283968 4.710715 23 H 5.326426 5.320486 5.326306 2.789685 3.078882 11 12 13 14 15 11 C 0.000000 12 H 1.078177 0.000000 13 H 2.187938 2.457192 0.000000 14 H 3.353867 4.319101 4.816899 0.000000 15 C 2.496578 3.320748 2.199672 3.513794 0.000000 16 H 3.477038 4.248670 2.537627 4.280774 1.106049 17 C 2.885176 3.887274 3.513829 2.199630 1.558764 18 H 3.924215 4.951194 4.280648 2.537578 2.251550 19 O 3.434600 4.237996 4.331842 2.768534 2.382583 20 O 2.950133 3.452820 2.768635 4.331573 1.444075 21 C 3.209405 3.718549 3.877409 3.876980 2.346032 22 H 4.284071 4.710887 4.752057 4.751682 3.180671 23 H 2.789951 3.079343 3.914905 3.914213 2.886546 16 17 18 19 20 16 H 0.000000 17 C 2.251513 0.000000 18 H 2.467368 1.106054 0.000000 19 O 3.124103 1.444034 2.018914 0.000000 20 O 2.018926 2.382644 3.124451 2.304103 0.000000 21 C 3.133092 2.345990 3.133251 1.439966 1.439993 22 H 3.731123 3.180660 3.731380 2.054127 2.054221 23 H 3.847902 2.886436 3.847915 2.085806 2.085763 21 22 23 21 C 0.000000 22 H 1.098184 0.000000 23 H 1.099012 1.863679 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040221 0.773453 -0.536343 2 6 0 -0.723883 1.302360 0.099147 3 6 0 -0.724007 -1.302399 0.098704 4 6 0 -2.040191 -0.773104 -0.536851 5 1 0 -2.901594 1.155872 0.039539 6 1 0 -2.156575 1.165934 -1.560291 7 1 0 -2.901747 -1.155968 0.038415 8 1 0 -2.156066 -1.164896 -1.561130 9 6 0 -0.600805 0.670425 1.469866 10 1 0 -0.523072 1.309196 2.334962 11 6 0 -0.600904 -0.670940 1.469632 12 1 0 -0.523252 -1.310030 2.334501 13 1 0 -0.707108 -2.408477 0.144203 14 1 0 -0.706717 2.408422 0.144961 15 6 0 0.427822 -0.779330 -0.802565 16 1 0 0.405121 -1.233537 -1.810794 17 6 0 0.427817 0.779434 -0.802457 18 1 0 0.404780 1.233831 -1.810599 19 8 0 1.722835 1.152044 -0.283492 20 8 0 1.722713 -1.152059 -0.283256 21 6 0 2.325504 0.000041 0.335524 22 1 0 3.388504 0.000023 0.059776 23 1 0 2.106541 0.000107 1.412503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269128 1.1689708 1.0615604 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0189968465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000097 0.000010 0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057359250 A.U. after 8 cycles NFock= 7 Conv=0.56D-08 -V/T= 0.9970 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 -0.000007804 -0.000003917 0.000000784 2 6 0.000011850 0.000006161 0.000004147 3 6 -0.000012034 -0.000005640 -0.000009552 4 6 0.000004027 0.000002992 0.000009673 5 1 -0.000000122 0.000005279 0.000002498 6 1 0.000002767 0.000006320 0.000000462 7 1 0.000001869 -0.000003194 -0.000003886 8 1 0.000002386 -0.000004625 -0.000004853 9 6 -0.000000748 -0.000007378 0.000004505 10 1 0.000003166 0.000002626 -0.000001149 11 6 -0.000007466 0.000001371 -0.000001699 12 1 0.000004849 0.000000139 -0.000002491 13 1 -0.000001434 -0.000001609 0.000001442 14 1 -0.000007526 -0.000000715 -0.000004876 15 6 0.000011241 -0.000020492 0.000009643 16 1 -0.000006435 0.000004636 0.000001134 17 6 -0.000036898 0.000013277 -0.000009288 18 1 0.000002982 -0.000001855 0.000002666 19 8 0.000016547 0.000007390 -0.000010314 20 8 0.000022854 -0.000010783 -0.000001049 21 6 -0.000012486 0.000003998 0.000021295 22 1 0.000000846 0.000005050 -0.000008067 23 1 0.000007568 0.000000967 -0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036898 RMS 0.000008755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021649 RMS 0.000003966 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -7.99D-08 DEPred=-6.83D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.87D-03 DXMaxT set to 1.93D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00405 0.00679 0.00878 0.01021 0.01663 Eigenvalues --- 0.02098 0.02364 0.02757 0.03202 0.03773 Eigenvalues --- 0.03887 0.04548 0.04616 0.04949 0.05008 Eigenvalues --- 0.05069 0.05214 0.05881 0.06951 0.07330 Eigenvalues --- 0.07674 0.07737 0.07979 0.08073 0.08222 Eigenvalues --- 0.08508 0.08850 0.09016 0.09433 0.10305 Eigenvalues --- 0.10876 0.11672 0.12376 0.14723 0.15995 Eigenvalues --- 0.16596 0.18455 0.22795 0.24385 0.25521 Eigenvalues --- 0.27106 0.27237 0.27821 0.28614 0.29585 Eigenvalues --- 0.30429 0.31027 0.31278 0.31468 0.31523 Eigenvalues --- 0.31557 0.31583 0.31585 0.31610 0.31687 Eigenvalues --- 0.32507 0.33037 0.34173 0.35149 0.36535 Eigenvalues --- 0.38101 0.53035 0.71784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12653 -0.11059 -0.03479 0.00513 0.01372 Iteration 1 RMS(Cart)= 0.00008741 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93750 0.00000 0.00000 0.00001 0.00001 2.93751 R2 2.92257 -0.00001 0.00001 -0.00004 -0.00003 2.92254 R3 2.08714 0.00000 -0.00001 -0.00001 -0.00002 2.08712 R4 2.08389 0.00000 0.00000 -0.00001 -0.00001 2.08388 R5 2.86177 0.00000 0.00000 -0.00001 -0.00001 2.86176 R6 2.09220 0.00000 0.00000 -0.00001 -0.00001 2.09219 R7 2.93532 0.00000 -0.00001 -0.00003 -0.00004 2.93528 R8 2.93755 0.00000 -0.00001 -0.00001 -0.00003 2.93752 R9 2.86176 0.00000 0.00001 0.00000 0.00001 2.86177 R10 2.09220 0.00000 0.00000 0.00000 -0.00001 2.09219 R11 2.93522 0.00001 0.00003 0.00003 0.00005 2.93528 R12 2.08709 0.00000 0.00000 0.00001 0.00000 2.08710 R13 2.08391 -0.00001 0.00000 -0.00002 -0.00002 2.08389 R14 2.03746 0.00000 0.00000 0.00000 0.00001 2.03746 R15 2.53481 0.00000 -0.00001 0.00001 0.00000 2.53481 R16 2.03746 0.00000 0.00000 0.00000 0.00001 2.03747 R17 2.09013 0.00001 -0.00001 0.00002 0.00001 2.09014 R18 2.94564 -0.00002 -0.00003 -0.00005 -0.00008 2.94556 R19 2.72891 0.00001 0.00000 0.00003 0.00003 2.72894 R20 2.09014 0.00000 0.00001 0.00000 0.00002 2.09016 R21 2.72883 0.00002 0.00006 0.00003 0.00009 2.72892 R22 2.72114 0.00000 0.00001 -0.00002 -0.00001 2.72113 R23 2.72119 -0.00001 0.00003 -0.00007 -0.00003 2.72116 R24 2.07527 0.00000 -0.00001 0.00000 0.00000 2.07526 R25 2.07683 0.00000 -0.00001 0.00002 0.00001 2.07684 A1 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A2 1.90652 0.00000 0.00000 0.00002 0.00002 1.90654 A3 1.92608 0.00000 -0.00001 -0.00001 -0.00001 1.92606 A4 1.92456 0.00000 0.00000 -0.00002 -0.00002 1.92454 A5 1.93436 0.00000 0.00000 -0.00002 -0.00003 1.93434 A6 1.85316 0.00000 0.00001 0.00003 0.00004 1.85321 A7 1.87221 0.00000 0.00000 0.00003 0.00003 1.87225 A8 1.94977 0.00000 -0.00001 -0.00004 -0.00005 1.94972 A9 1.85046 0.00000 -0.00001 -0.00002 -0.00003 1.85043 A10 1.95861 0.00000 -0.00001 -0.00001 -0.00002 1.95860 A11 1.90142 0.00000 0.00001 -0.00001 0.00000 1.90142 A12 1.92714 0.00000 0.00003 0.00004 0.00007 1.92720 A13 1.87232 0.00000 -0.00001 0.00000 -0.00001 1.87231 A14 1.94969 0.00000 0.00002 -0.00002 0.00001 1.94970 A15 1.85040 0.00000 0.00001 -0.00001 0.00000 1.85041 A16 1.95857 0.00000 -0.00001 0.00001 0.00001 1.95858 A17 1.90137 0.00000 0.00000 0.00000 0.00000 1.90136 A18 1.92726 0.00000 -0.00001 0.00000 -0.00001 1.92725 A19 1.91812 0.00000 0.00000 0.00000 0.00000 1.91811 A20 1.92460 0.00000 -0.00002 -0.00003 -0.00004 1.92456 A21 1.93434 0.00000 0.00000 -0.00002 -0.00002 1.93432 A22 1.90657 0.00000 0.00000 0.00001 0.00000 1.90658 A23 1.92597 0.00000 0.00001 0.00003 0.00004 1.92601 A24 1.85320 0.00000 0.00001 0.00002 0.00002 1.85323 A25 2.07703 0.00000 0.00000 0.00001 0.00001 2.07704 A26 2.00108 0.00000 0.00000 0.00000 0.00000 2.00107 A27 2.20508 0.00000 -0.00001 -0.00001 -0.00001 2.20507 A28 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A29 2.07701 0.00001 0.00001 0.00002 0.00003 2.07704 A30 2.20509 0.00000 -0.00001 -0.00001 -0.00002 2.20507 A31 1.95564 0.00000 -0.00002 -0.00002 -0.00004 1.95560 A32 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A33 1.94912 0.00001 -0.00003 0.00003 -0.00001 1.94912 A34 1.99404 0.00000 0.00003 0.00003 0.00006 1.99410 A35 1.81339 0.00000 0.00000 -0.00001 -0.00001 1.81338 A36 1.83184 0.00000 0.00003 -0.00002 0.00001 1.83184 A37 1.91420 0.00000 0.00001 0.00001 0.00002 1.91422 A38 1.95553 0.00000 -0.00001 0.00001 0.00000 1.95553 A39 1.94923 0.00000 0.00000 -0.00003 -0.00003 1.94920 A40 1.99409 0.00000 0.00004 0.00001 0.00005 1.99414 A41 1.83181 0.00000 0.00000 0.00000 0.00001 1.83181 A42 1.81341 0.00000 -0.00005 -0.00001 -0.00006 1.81335 A43 1.90012 0.00000 -0.00001 0.00003 0.00002 1.90014 A44 1.90010 0.00001 0.00000 0.00004 0.00004 1.90014 A45 1.85475 -0.00001 0.00002 -0.00001 0.00001 1.85476 A46 1.87255 0.00001 0.00001 0.00006 0.00007 1.87262 A47 1.91541 0.00000 -0.00001 0.00000 -0.00001 1.91539 A48 1.87264 0.00000 0.00000 0.00001 0.00001 1.87265 A49 1.91531 0.00000 0.00002 0.00002 0.00004 1.91535 A50 2.02519 -0.00001 -0.00004 -0.00007 -0.00011 2.02508 D1 -0.95581 0.00000 0.00002 0.00007 0.00010 -0.95572 D2 -3.10905 0.00000 0.00004 0.00009 0.00012 -3.10893 D3 1.07391 0.00000 0.00002 0.00007 0.00009 1.07401 D4 1.15778 0.00000 0.00002 0.00006 0.00008 1.15786 D5 -0.99547 0.00000 0.00004 0.00007 0.00011 -0.99536 D6 -3.09569 0.00000 0.00002 0.00006 0.00008 -3.09561 D7 -3.09430 0.00000 0.00003 0.00011 0.00014 -3.09416 D8 1.03564 0.00000 0.00005 0.00012 0.00016 1.03581 D9 -1.06457 0.00000 0.00003 0.00010 0.00013 -1.06444 D10 0.00031 0.00000 -0.00003 -0.00010 -0.00013 0.00018 D11 2.10311 0.00000 -0.00004 -0.00011 -0.00015 2.10296 D12 -2.13313 0.00000 -0.00004 -0.00012 -0.00016 -2.13329 D13 -2.10241 0.00000 -0.00003 -0.00011 -0.00014 -2.10255 D14 0.00040 0.00000 -0.00004 -0.00012 -0.00016 0.00024 D15 2.04734 0.00000 -0.00004 -0.00013 -0.00017 2.04718 D16 2.13389 0.00000 -0.00004 -0.00012 -0.00016 2.13373 D17 -2.04649 0.00000 -0.00006 -0.00013 -0.00018 -2.04667 D18 0.00045 0.00000 -0.00005 -0.00014 -0.00019 0.00026 D19 -2.13517 0.00000 0.00003 -0.00011 -0.00008 -2.13525 D20 1.00642 0.00000 -0.00001 -0.00001 -0.00002 1.00640 D21 0.01263 0.00000 0.00001 -0.00014 -0.00013 0.01250 D22 -3.12897 0.00000 -0.00002 -0.00005 -0.00007 -3.12904 D23 2.15222 0.00000 0.00004 -0.00010 -0.00006 2.15216 D24 -0.98938 0.00000 0.00001 -0.00001 0.00000 -0.98938 D25 -1.07165 0.00000 -0.00001 0.00004 0.00003 -1.07162 D26 1.16207 0.00000 0.00005 0.00006 0.00011 1.16218 D27 -3.09482 0.00000 -0.00002 0.00004 0.00002 -3.09479 D28 0.93825 0.00000 -0.00001 0.00006 0.00005 0.93830 D29 -3.11121 0.00000 0.00004 0.00009 0.00013 -3.11108 D30 -1.08491 0.00000 -0.00002 0.00007 0.00004 -1.08487 D31 3.09667 0.00000 0.00000 0.00007 0.00007 3.09674 D32 -0.95280 0.00000 0.00006 0.00010 0.00015 -0.95265 D33 1.07350 0.00000 -0.00001 0.00008 0.00006 1.07357 D34 0.95536 0.00000 0.00003 0.00006 0.00009 0.95545 D35 -1.15832 0.00000 0.00005 0.00009 0.00014 -1.15817 D36 3.09375 0.00000 0.00003 0.00006 0.00009 3.09384 D37 3.10857 0.00000 0.00003 0.00007 0.00010 3.10868 D38 0.99490 0.00000 0.00005 0.00010 0.00015 0.99505 D39 -1.03622 0.00000 0.00004 0.00007 0.00010 -1.03612 D40 -1.07433 0.00000 0.00003 0.00006 0.00010 -1.07423 D41 3.09519 0.00000 0.00005 0.00009 0.00015 3.09533 D42 1.06406 0.00000 0.00004 0.00006 0.00009 1.06416 D43 -1.00636 0.00000 -0.00001 0.00001 -0.00001 -1.00637 D44 2.13528 0.00000 -0.00006 0.00009 0.00003 2.13531 D45 3.12908 0.00000 -0.00003 0.00002 -0.00002 3.12906 D46 -0.01246 0.00000 -0.00008 0.00010 0.00002 -0.01244 D47 0.98940 0.00000 -0.00001 0.00000 -0.00001 0.98939 D48 -2.15214 0.00000 -0.00006 0.00009 0.00003 -2.15211 D49 -1.16233 0.00000 -0.00003 0.00002 -0.00001 -1.16234 D50 1.07143 0.00000 -0.00001 0.00004 0.00003 1.07146 D51 3.09458 0.00000 0.00001 0.00003 0.00003 3.09461 D52 3.11089 0.00000 -0.00002 0.00002 0.00000 3.11089 D53 -0.93854 0.00000 0.00000 0.00004 0.00004 -0.93850 D54 1.08461 0.00000 0.00002 0.00002 0.00004 1.08465 D55 0.95248 0.00000 0.00000 0.00000 0.00000 0.95248 D56 -3.09695 0.00000 0.00002 0.00002 0.00004 -3.09691 D57 -1.07380 0.00000 0.00003 0.00000 0.00004 -1.07376 D58 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D59 3.14158 0.00000 0.00005 -0.00011 -0.00006 3.14152 D60 -3.14155 0.00000 -0.00004 0.00008 0.00004 -3.14151 D61 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 D62 0.00020 0.00000 0.00001 -0.00007 -0.00006 0.00014 D63 -2.21193 0.00000 -0.00002 -0.00009 -0.00012 -2.21205 D64 2.09649 0.00000 0.00002 -0.00009 -0.00007 2.09641 D65 2.21246 0.00000 0.00000 -0.00007 -0.00008 2.21238 D66 0.00033 0.00000 -0.00003 -0.00010 -0.00014 0.00020 D67 -1.97444 0.00000 0.00001 -0.00010 -0.00009 -1.97453 D68 -2.09599 0.00000 0.00003 -0.00008 -0.00005 -2.09604 D69 1.97507 0.00000 0.00000 -0.00011 -0.00011 1.97495 D70 0.00030 0.00000 0.00004 -0.00011 -0.00007 0.00023 D71 -1.81319 0.00000 -0.00010 0.00006 -0.00005 -1.81323 D72 2.35874 0.00000 -0.00006 0.00007 0.00002 2.35875 D73 0.25966 0.00000 -0.00010 0.00005 -0.00005 0.25961 D74 1.81270 0.00001 0.00005 0.00013 0.00018 1.81288 D75 -0.26016 0.00000 0.00003 0.00014 0.00017 -0.25999 D76 -2.35929 0.00000 0.00001 0.00013 0.00014 -2.35916 D77 0.42679 0.00000 -0.00009 -0.00012 -0.00021 0.42658 D78 2.42572 0.00000 -0.00008 -0.00008 -0.00016 2.42557 D79 -1.64302 0.00000 -0.00012 -0.00013 -0.00025 -1.64327 D80 -0.42658 0.00000 0.00012 0.00004 0.00015 -0.42642 D81 -2.42544 0.00000 0.00009 -0.00003 0.00006 -2.42538 D82 1.64329 0.00000 0.00013 0.00004 0.00016 1.64346 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-9.394063D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5466 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1045 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1027 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5144 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5533 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5545 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5144 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1071 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5533 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1044 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1028 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0782 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3414 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0782 -DE/DX = 0.0 ! ! R17 R(15,16) 1.106 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5588 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4441 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1061 -DE/DX = 0.0 ! ! R21 R(17,19) 1.444 -DE/DX = 0.0 ! ! R22 R(19,21) 1.44 -DE/DX = 0.0 ! ! R23 R(20,21) 1.44 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.8994 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.2358 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.3562 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.2694 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.8308 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.1785 -DE/DX = 0.0 ! ! A7 A(1,2,9) 107.2699 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.7136 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.0234 -DE/DX = 0.0 ! ! A10 A(9,2,14) 112.2201 -DE/DX = 0.0 ! ! A11 A(9,2,17) 108.9435 -DE/DX = 0.0 ! ! A12 A(14,2,17) 110.4169 -DE/DX = 0.0 ! ! A13 A(4,3,11) 107.2759 -DE/DX = 0.0 ! ! A14 A(4,3,13) 111.7091 -DE/DX = 0.0 ! ! A15 A(4,3,15) 106.0204 -DE/DX = 0.0 ! ! A16 A(11,3,13) 112.218 -DE/DX = 0.0 ! ! A17 A(11,3,15) 108.9402 -DE/DX = 0.0 ! ! A18 A(13,3,15) 110.4237 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.8999 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.2716 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.8294 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.2387 -DE/DX = 0.0 ! ! A23 A(3,4,8) 110.3499 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.1807 -DE/DX = 0.0 ! ! A25 A(2,9,10) 119.005 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.6532 -DE/DX = 0.0 ! ! A27 A(10,9,11) 126.3418 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.6542 -DE/DX = 0.0 ! ! A29 A(3,11,12) 119.0037 -DE/DX = 0.0 ! ! A30 A(9,11,12) 126.3421 -DE/DX = 0.0 ! ! A31 A(3,15,16) 112.0501 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.6768 -DE/DX = 0.0 ! ! A33 A(3,15,20) 111.6765 -DE/DX = 0.0 ! ! A34 A(16,15,17) 114.2501 -DE/DX = 0.0 ! ! A35 A(16,15,20) 103.8994 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.9566 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.6757 -DE/DX = 0.0 ! ! A38 A(2,17,18) 112.0434 -DE/DX = 0.0 ! ! A39 A(2,17,19) 111.6827 -DE/DX = 0.0 ! ! A40 A(15,17,18) 114.2528 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.9548 -DE/DX = 0.0 ! ! A42 A(18,17,19) 103.9009 -DE/DX = 0.0 ! ! A43 A(17,19,21) 108.8687 -DE/DX = 0.0 ! ! A44 A(15,20,21) 108.8678 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2692 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.2891 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.7447 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.2946 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.7394 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0346 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.764 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.1357 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 61.5307 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.3356 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -57.0361 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -177.3697 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -177.2903 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.3379 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -60.9956 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0175 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.4996 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -122.2192 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.4591 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0229 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 117.3041 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 122.2628 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -117.2552 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0261 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -122.3363 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.6635 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.7234 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -179.2769 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 123.3131 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -56.6872 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -61.4011 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 66.5816 -DE/DX = 0.0 ! ! D27 D(1,2,17,19) -177.3199 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 53.7579 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) -178.2595 -DE/DX = 0.0 ! ! D30 D(9,2,17,19) -62.1609 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 177.426 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) -54.5914 -DE/DX = 0.0 ! ! D33 D(14,2,17,19) 61.5072 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.7379 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.3666 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 177.2587 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.1082 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 57.0037 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.3711 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -61.5543 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 177.3412 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 60.9664 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.6602 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 122.3428 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 179.2829 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.714 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 56.6883 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -123.3087 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -66.5967 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 61.3884 -DE/DX = 0.0 ! ! D51 D(4,3,15,20) 177.3064 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) 178.2406 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -53.7744 -DE/DX = 0.0 ! ! D54 D(11,3,15,20) 62.1436 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) 54.5729 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -177.442 -DE/DX = 0.0 ! ! D57 D(13,3,15,20) -61.524 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0027 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 179.9994 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) -179.9975 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) -0.0009 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0113 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -126.7342 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 120.1199 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 126.7645 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.019 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -113.1269 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -120.0916 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 113.1629 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0171 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -103.888 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 135.1458 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 14.8773 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) 103.8602 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -14.906 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -135.1774 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 24.4534 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) 138.9837 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) -94.1379 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -24.441 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -138.9676 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 94.1538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068832 0.224768 0.042441 2 6 0 -0.522012 0.356024 -0.037911 3 6 0 -1.615944 2.719469 -0.084949 4 6 0 -2.718345 1.628053 0.014778 5 1 0 -2.427465 -0.379711 -0.809519 6 1 0 -2.360412 -0.324421 0.953166 7 1 0 -3.398670 1.717830 -0.850607 8 1 0 -3.338936 1.790653 0.911718 9 6 0 -0.203776 1.174967 -1.271368 10 1 0 0.432781 0.750325 -2.030933 11 6 0 -0.767145 2.392048 -1.295599 12 1 0 -0.667278 3.126873 -2.078238 13 1 0 -2.050260 3.736334 -0.140789 14 1 0 -0.027173 -0.634255 -0.053685 15 6 0 -0.748038 2.570280 1.194536 16 1 0 -1.311210 2.828621 2.110747 17 6 0 -0.093519 1.155872 1.222800 18 1 0 -0.275441 0.589626 2.155338 19 8 0 1.328978 1.403791 1.239375 20 8 0 0.361524 3.494519 1.197180 21 6 0 1.566810 2.776071 0.873608 22 1 0 2.360013 3.156310 1.531069 23 1 0 1.761094 2.844248 -0.205944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554457 0.000000 3 C 2.538674 2.604760 0.000000 4 C 1.546558 2.538644 1.554484 0.000000 5 H 1.104467 2.183446 3.284583 2.189793 0.000000 6 H 1.102746 2.196578 3.301088 2.195642 1.764826 7 H 2.189803 3.284837 2.183490 1.104443 2.311840 8 H 2.195633 3.300760 2.196530 1.102758 2.916148 9 C 2.471317 1.514384 2.405680 2.860510 2.752294 10 H 3.291376 2.244826 3.444076 3.858100 3.309054 11 C 2.860392 2.405674 1.514377 2.471428 3.267351 12 H 3.857959 3.444074 2.244805 3.291513 4.123595 13 H 3.516392 3.711149 1.107142 2.217067 4.187040 14 H 2.217100 1.107143 3.711150 3.516409 2.529324 15 C 2.928010 2.544198 1.553254 2.482283 3.941974 16 H 3.410562 3.369466 2.219427 2.795439 4.479662 17 C 2.482351 1.553304 2.544174 2.927795 3.454800 18 H 2.795300 2.219393 3.369282 3.410001 3.789617 19 O 3.790496 2.481015 3.486747 4.234472 4.635699 20 O 4.234540 3.486580 2.480914 3.790430 5.178316 21 C 4.518615 3.324255 3.324448 4.518637 5.361540 22 H 5.515851 4.313857 4.313997 5.515834 6.395446 23 H 4.646688 3.381134 3.381508 4.646851 5.319985 6 7 8 9 10 6 H 0.000000 7 H 2.915882 0.000000 8 H 2.330829 1.764841 0.000000 9 C 3.442063 3.267888 3.869647 0.000000 10 H 4.226329 4.124228 4.895644 1.078176 0.000000 11 C 3.869709 2.752728 3.442097 1.341365 2.162359 12 H 4.895666 3.309529 4.226474 2.162362 2.619226 13 H 4.216950 2.529112 2.560104 3.353851 4.319072 14 H 2.560030 4.187408 4.216629 2.187973 2.457260 15 C 3.322244 3.454726 2.720396 2.885100 3.887187 16 H 3.518877 3.789587 2.574242 3.924243 4.951195 17 C 2.720805 3.941934 3.321514 2.496677 3.320879 18 H 2.574452 4.479186 3.517677 3.477078 4.248796 19 O 4.084144 5.178542 4.695364 2.950513 3.453274 20 O 4.696040 4.635636 4.083877 3.434184 4.237499 21 C 5.004244 5.361789 5.003883 3.209273 3.718336 22 H 5.893375 6.395626 5.892930 4.283968 4.710715 23 H 5.326426 5.320486 5.326306 2.789685 3.078882 11 12 13 14 15 11 C 0.000000 12 H 1.078177 0.000000 13 H 2.187938 2.457192 0.000000 14 H 3.353867 4.319101 4.816899 0.000000 15 C 2.496578 3.320748 2.199672 3.513794 0.000000 16 H 3.477038 4.248670 2.537627 4.280774 1.106049 17 C 2.885176 3.887274 3.513829 2.199630 1.558764 18 H 3.924215 4.951194 4.280648 2.537578 2.251550 19 O 3.434600 4.237996 4.331842 2.768534 2.382583 20 O 2.950133 3.452820 2.768635 4.331573 1.444075 21 C 3.209405 3.718549 3.877409 3.876980 2.346032 22 H 4.284071 4.710887 4.752057 4.751682 3.180671 23 H 2.789951 3.079343 3.914905 3.914213 2.886546 16 17 18 19 20 16 H 0.000000 17 C 2.251513 0.000000 18 H 2.467368 1.106054 0.000000 19 O 3.124103 1.444034 2.018914 0.000000 20 O 2.018926 2.382644 3.124451 2.304103 0.000000 21 C 3.133092 2.345990 3.133251 1.439966 1.439993 22 H 3.731123 3.180660 3.731380 2.054127 2.054221 23 H 3.847902 2.886436 3.847915 2.085806 2.085763 21 22 23 21 C 0.000000 22 H 1.098184 0.000000 23 H 1.099012 1.863679 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040221 0.773453 -0.536343 2 6 0 -0.723883 1.302360 0.099147 3 6 0 -0.724007 -1.302399 0.098704 4 6 0 -2.040191 -0.773104 -0.536851 5 1 0 -2.901594 1.155872 0.039539 6 1 0 -2.156575 1.165934 -1.560291 7 1 0 -2.901747 -1.155968 0.038415 8 1 0 -2.156066 -1.164896 -1.561130 9 6 0 -0.600805 0.670425 1.469866 10 1 0 -0.523072 1.309196 2.334962 11 6 0 -0.600904 -0.670940 1.469632 12 1 0 -0.523252 -1.310030 2.334501 13 1 0 -0.707108 -2.408477 0.144203 14 1 0 -0.706717 2.408422 0.144961 15 6 0 0.427822 -0.779330 -0.802565 16 1 0 0.405121 -1.233537 -1.810794 17 6 0 0.427817 0.779434 -0.802457 18 1 0 0.404780 1.233831 -1.810599 19 8 0 1.722835 1.152044 -0.283492 20 8 0 1.722713 -1.152059 -0.283256 21 6 0 2.325504 0.000041 0.335524 22 1 0 3.388504 0.000023 0.059776 23 1 0 2.106541 0.000107 1.412503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269128 1.1689708 1.0615604 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16105 -1.10571 -1.04411 -0.96524 -0.96061 Alpha occ. eigenvalues -- -0.95218 -0.85739 -0.80247 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66412 -0.63924 -0.63776 -0.61712 -0.58689 Alpha occ. eigenvalues -- -0.55833 -0.53872 -0.51921 -0.51503 -0.50931 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46957 -0.44221 Alpha occ. eigenvalues -- -0.41845 -0.41593 -0.38070 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08179 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13585 0.14173 0.14834 Alpha virt. eigenvalues -- 0.15500 0.16499 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20030 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271136 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122531 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122531 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271137 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858615 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867850 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858621 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.159143 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854595 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.159088 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854596 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858970 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858971 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899153 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862673 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899167 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862661 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483777 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483812 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773280 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865794 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884049 Mulliken charges: 1 1 C -0.271136 2 C -0.122531 3 C -0.122531 4 C -0.271137 5 H 0.141385 6 H 0.132150 7 H 0.141379 8 H 0.132150 9 C -0.159143 10 H 0.145405 11 C -0.159088 12 H 0.145404 13 H 0.141030 14 H 0.141029 15 C 0.100847 16 H 0.137327 17 C 0.100833 18 H 0.137339 19 O -0.483777 20 O -0.483812 21 C 0.226720 22 H 0.134206 23 H 0.115951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002399 2 C 0.018497 3 C 0.018499 4 C 0.002392 9 C -0.013738 11 C -0.013685 15 C 0.238175 17 C 0.238173 19 O -0.483777 20 O -0.483812 21 C 0.476877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2774 Y= 0.0004 Z= -0.0397 Tot= 2.2778 N-N= 3.880189968465D+02 E-N=-6.996359108724D+02 KE=-3.767608196733D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C9H12O2|FP1615|21-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-2.0688321166,0.2247680935,0.0424406834|C,-0.52201 16957,0.3560237569,-0.0379105689|C,-1.6159437369,2.7194689138,-0.08494 85591|C,-2.7183448427,1.6280532535,0.0147779521|H,-2.4274650408,-0.379 7106824,-0.8095193296|H,-2.3604124666,-0.3244211836,0.9531658058|H,-3. 3986700939,1.7178302189,-0.8506074351|H,-3.3389359463,1.7906532718,0.9 117184176|C,-0.2037756645,1.1749669201,-1.2713683875|H,0.4327812767,0. 750325179,-2.0309331159|C,-0.767145202,2.3920483065,-1.2955991395|H,-0 .6672777502,3.1268730334,-2.0782384748|H,-2.0502598291,3.7363340135,-0 .1407893564|H,-0.027172556,-0.6342549714,-0.0536854793|C,-0.7480383701 ,2.5702799947,1.1945356898|H,-1.3112095371,2.8286213496,2.1107466063|C ,-0.0935186939,1.1558719739,1.2228000996|H,-0.2754413271,0.5896259237, 2.1553375278|O,1.3289777588,1.4037912148,1.2393749645|O,0.3615240255,3 .4945192002,1.1971804637|C,1.5668097008,2.7760711371,0.8736078322|H,2. 3600126241,3.1563096324,1.5310688008|H,1.7610940137,2.8442482501,-0.20 59440576||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140574|RMSD=5.647e -009|RMSF=8.755e-006|Dipole=-0.7554932,-0.3562674,-0.3246117|PG=C01 [X (C9H12O2)]||@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 23:02:46 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0688321166,0.2247680935,0.0424406834 C,0,-0.5220116957,0.3560237569,-0.0379105689 C,0,-1.6159437369,2.7194689138,-0.0849485591 C,0,-2.7183448427,1.6280532535,0.0147779521 H,0,-2.4274650408,-0.3797106824,-0.8095193296 H,0,-2.3604124666,-0.3244211836,0.9531658058 H,0,-3.3986700939,1.7178302189,-0.8506074351 H,0,-3.3389359463,1.7906532718,0.9117184176 C,0,-0.2037756645,1.1749669201,-1.2713683875 H,0,0.4327812767,0.750325179,-2.0309331159 C,0,-0.767145202,2.3920483065,-1.2955991395 H,0,-0.6672777502,3.1268730334,-2.0782384748 H,0,-2.0502598291,3.7363340135,-0.1407893564 H,0,-0.027172556,-0.6342549714,-0.0536854793 C,0,-0.7480383701,2.5702799947,1.1945356898 H,0,-1.3112095371,2.8286213496,2.1107466063 C,0,-0.0935186939,1.1558719739,1.2228000996 H,0,-0.2754413271,0.5896259237,2.1553375278 O,0,1.3289777588,1.4037912148,1.2393749645 O,0,0.3615240255,3.4945192002,1.1971804637 C,0,1.5668097008,2.7760711371,0.8736078322 H,0,2.3600126241,3.1563096324,1.5310688008 H,0,1.7610940137,2.8442482501,-0.2059440576 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5466 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1045 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1027 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5144 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5533 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5545 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5144 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1071 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5533 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1044 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1028 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0782 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.106 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5588 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4441 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1061 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.444 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.44 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.44 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8994 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.2358 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.3562 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.2694 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.8308 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.1785 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 107.2699 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 111.7136 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 106.0234 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 112.2201 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 108.9435 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 110.4169 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 107.2759 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 111.7091 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 106.0204 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 112.218 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 108.9402 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 110.4237 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.8999 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.2716 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.8294 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.2387 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 110.3499 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.1807 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 119.005 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 114.6532 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 126.3418 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 114.6542 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 119.0037 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 126.3421 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 112.0501 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.6768 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 111.6765 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 114.2501 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 103.8994 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 104.9566 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.6757 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 112.0434 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 111.6827 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 114.2528 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 104.9548 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 103.9009 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 108.8687 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 108.8678 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2692 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 107.2891 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.7447 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 107.2946 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.7394 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0346 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -54.764 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -178.1357 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 61.5307 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 66.3356 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -57.0361 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -177.3697 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -177.2903 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 59.3379 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -60.9956 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0175 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.4996 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -122.2192 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.4591 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0229 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 117.3041 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 122.2628 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -117.2552 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0261 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -122.3363 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 57.6635 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 0.7234 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) -179.2769 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,10) 123.3131 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,11) -56.6872 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -61.4011 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 66.5816 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,19) -177.3199 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,15) 53.7579 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,18) -178.2595 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,19) -62.1609 calculate D2E/DX2 analytically ! ! D31 D(14,2,17,15) 177.426 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,18) -54.5914 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,19) 61.5072 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 54.7379 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -66.3666 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 177.2587 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 178.1082 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 57.0037 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -59.3711 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -61.5543 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 177.3412 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 60.9664 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -57.6602 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 122.3428 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 179.2829 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) -0.714 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,9) 56.6883 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,12) -123.3087 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) -66.5967 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 61.3884 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,20) 177.3064 calculate D2E/DX2 analytically ! ! D52 D(11,3,15,16) 178.2406 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,17) -53.7744 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,20) 62.1436 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,16) 54.5729 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,17) -177.442 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,20) -61.524 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0027 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 179.9994 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) -179.9975 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) -0.0009 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0113 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -126.7342 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 120.1199 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 126.7645 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.019 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -113.1269 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) -120.0916 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 113.1629 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0171 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -103.888 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) 135.1458 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) 14.8773 calculate D2E/DX2 analytically ! ! D74 D(2,17,19,21) 103.8602 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) -14.906 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) -135.1774 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) 24.4534 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) 138.9837 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) -94.1379 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) -24.441 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -138.9676 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 94.1538 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068832 0.224768 0.042441 2 6 0 -0.522012 0.356024 -0.037911 3 6 0 -1.615944 2.719469 -0.084949 4 6 0 -2.718345 1.628053 0.014778 5 1 0 -2.427465 -0.379711 -0.809519 6 1 0 -2.360412 -0.324421 0.953166 7 1 0 -3.398670 1.717830 -0.850607 8 1 0 -3.338936 1.790653 0.911718 9 6 0 -0.203776 1.174967 -1.271368 10 1 0 0.432781 0.750325 -2.030933 11 6 0 -0.767145 2.392048 -1.295599 12 1 0 -0.667278 3.126873 -2.078238 13 1 0 -2.050260 3.736334 -0.140789 14 1 0 -0.027173 -0.634255 -0.053685 15 6 0 -0.748038 2.570280 1.194536 16 1 0 -1.311210 2.828621 2.110747 17 6 0 -0.093519 1.155872 1.222800 18 1 0 -0.275441 0.589626 2.155338 19 8 0 1.328978 1.403791 1.239375 20 8 0 0.361524 3.494519 1.197180 21 6 0 1.566810 2.776071 0.873608 22 1 0 2.360013 3.156310 1.531069 23 1 0 1.761094 2.844248 -0.205944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554457 0.000000 3 C 2.538674 2.604760 0.000000 4 C 1.546558 2.538644 1.554484 0.000000 5 H 1.104467 2.183446 3.284583 2.189793 0.000000 6 H 1.102746 2.196578 3.301088 2.195642 1.764826 7 H 2.189803 3.284837 2.183490 1.104443 2.311840 8 H 2.195633 3.300760 2.196530 1.102758 2.916148 9 C 2.471317 1.514384 2.405680 2.860510 2.752294 10 H 3.291376 2.244826 3.444076 3.858100 3.309054 11 C 2.860392 2.405674 1.514377 2.471428 3.267351 12 H 3.857959 3.444074 2.244805 3.291513 4.123595 13 H 3.516392 3.711149 1.107142 2.217067 4.187040 14 H 2.217100 1.107143 3.711150 3.516409 2.529324 15 C 2.928010 2.544198 1.553254 2.482283 3.941974 16 H 3.410562 3.369466 2.219427 2.795439 4.479662 17 C 2.482351 1.553304 2.544174 2.927795 3.454800 18 H 2.795300 2.219393 3.369282 3.410001 3.789617 19 O 3.790496 2.481015 3.486747 4.234472 4.635699 20 O 4.234540 3.486580 2.480914 3.790430 5.178316 21 C 4.518615 3.324255 3.324448 4.518637 5.361540 22 H 5.515851 4.313857 4.313997 5.515834 6.395446 23 H 4.646688 3.381134 3.381508 4.646851 5.319985 6 7 8 9 10 6 H 0.000000 7 H 2.915882 0.000000 8 H 2.330829 1.764841 0.000000 9 C 3.442063 3.267888 3.869647 0.000000 10 H 4.226329 4.124228 4.895644 1.078176 0.000000 11 C 3.869709 2.752728 3.442097 1.341365 2.162359 12 H 4.895666 3.309529 4.226474 2.162362 2.619226 13 H 4.216950 2.529112 2.560104 3.353851 4.319072 14 H 2.560030 4.187408 4.216629 2.187973 2.457260 15 C 3.322244 3.454726 2.720396 2.885100 3.887187 16 H 3.518877 3.789587 2.574242 3.924243 4.951195 17 C 2.720805 3.941934 3.321514 2.496677 3.320879 18 H 2.574452 4.479186 3.517677 3.477078 4.248796 19 O 4.084144 5.178542 4.695364 2.950513 3.453274 20 O 4.696040 4.635636 4.083877 3.434184 4.237499 21 C 5.004244 5.361789 5.003883 3.209273 3.718336 22 H 5.893375 6.395626 5.892930 4.283968 4.710715 23 H 5.326426 5.320486 5.326306 2.789685 3.078882 11 12 13 14 15 11 C 0.000000 12 H 1.078177 0.000000 13 H 2.187938 2.457192 0.000000 14 H 3.353867 4.319101 4.816899 0.000000 15 C 2.496578 3.320748 2.199672 3.513794 0.000000 16 H 3.477038 4.248670 2.537627 4.280774 1.106049 17 C 2.885176 3.887274 3.513829 2.199630 1.558764 18 H 3.924215 4.951194 4.280648 2.537578 2.251550 19 O 3.434600 4.237996 4.331842 2.768534 2.382583 20 O 2.950133 3.452820 2.768635 4.331573 1.444075 21 C 3.209405 3.718549 3.877409 3.876980 2.346032 22 H 4.284071 4.710887 4.752057 4.751682 3.180671 23 H 2.789951 3.079343 3.914905 3.914213 2.886546 16 17 18 19 20 16 H 0.000000 17 C 2.251513 0.000000 18 H 2.467368 1.106054 0.000000 19 O 3.124103 1.444034 2.018914 0.000000 20 O 2.018926 2.382644 3.124451 2.304103 0.000000 21 C 3.133092 2.345990 3.133251 1.439966 1.439993 22 H 3.731123 3.180660 3.731380 2.054127 2.054221 23 H 3.847902 2.886436 3.847915 2.085806 2.085763 21 22 23 21 C 0.000000 22 H 1.098184 0.000000 23 H 1.099012 1.863679 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040221 0.773453 -0.536343 2 6 0 -0.723883 1.302360 0.099147 3 6 0 -0.724007 -1.302399 0.098704 4 6 0 -2.040191 -0.773104 -0.536851 5 1 0 -2.901594 1.155872 0.039539 6 1 0 -2.156575 1.165934 -1.560291 7 1 0 -2.901747 -1.155968 0.038415 8 1 0 -2.156066 -1.164896 -1.561130 9 6 0 -0.600805 0.670425 1.469866 10 1 0 -0.523072 1.309196 2.334962 11 6 0 -0.600904 -0.670940 1.469632 12 1 0 -0.523252 -1.310030 2.334501 13 1 0 -0.707108 -2.408477 0.144203 14 1 0 -0.706717 2.408422 0.144961 15 6 0 0.427822 -0.779330 -0.802565 16 1 0 0.405121 -1.233537 -1.810794 17 6 0 0.427817 0.779434 -0.802457 18 1 0 0.404780 1.233831 -1.810599 19 8 0 1.722835 1.152044 -0.283492 20 8 0 1.722713 -1.152059 -0.283256 21 6 0 2.325504 0.000041 0.335524 22 1 0 3.388504 0.000023 0.059776 23 1 0 2.106541 0.000107 1.412503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269128 1.1689708 1.0615604 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0189968465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_endo_optimisationPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057359256 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.19D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16105 -1.10571 -1.04411 -0.96524 -0.96061 Alpha occ. eigenvalues -- -0.95218 -0.85739 -0.80247 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66412 -0.63924 -0.63776 -0.61712 -0.58689 Alpha occ. eigenvalues -- -0.55833 -0.53872 -0.51921 -0.51503 -0.50931 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46957 -0.44221 Alpha occ. eigenvalues -- -0.41845 -0.41593 -0.38070 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08179 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13585 0.14173 0.14834 Alpha virt. eigenvalues -- 0.15500 0.16499 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20030 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271136 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122531 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122531 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271137 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858615 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867850 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858621 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.159143 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854595 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.159088 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854596 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858970 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858971 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899153 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862673 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899167 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862661 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483777 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483812 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773280 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865794 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884049 Mulliken charges: 1 1 C -0.271136 2 C -0.122531 3 C -0.122531 4 C -0.271137 5 H 0.141385 6 H 0.132150 7 H 0.141379 8 H 0.132150 9 C -0.159143 10 H 0.145405 11 C -0.159088 12 H 0.145404 13 H 0.141030 14 H 0.141029 15 C 0.100847 16 H 0.137327 17 C 0.100833 18 H 0.137339 19 O -0.483777 20 O -0.483812 21 C 0.226720 22 H 0.134206 23 H 0.115951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002399 2 C 0.018497 3 C 0.018499 4 C 0.002392 9 C -0.013738 11 C -0.013685 15 C 0.238175 17 C 0.238173 19 O -0.483777 20 O -0.483812 21 C 0.476877 APT charges: 1 1 C -0.278377 2 C -0.121339 3 C -0.121348 4 C -0.278366 5 H 0.137283 6 H 0.128528 7 H 0.137285 8 H 0.128518 9 C -0.180171 10 H 0.162880 11 C -0.180104 12 H 0.162878 13 H 0.125638 14 H 0.125632 15 C 0.267597 16 H 0.093274 17 C 0.267636 18 H 0.093293 19 O -0.648343 20 O -0.648330 21 C 0.472362 22 H 0.108896 23 H 0.044653 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012566 2 C 0.004293 3 C 0.004290 4 C -0.012563 9 C -0.017292 11 C -0.017226 15 C 0.360871 17 C 0.360929 19 O -0.648343 20 O -0.648330 21 C 0.625911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2774 Y= 0.0004 Z= -0.0397 Tot= 2.2778 N-N= 3.880189968465D+02 E-N=-6.996359108759D+02 KE=-3.767608196555D+01 Exact polarizability: 67.205 0.002 75.393 4.156 0.001 58.121 Approx polarizability: 46.586 0.001 61.820 5.055 0.001 43.060 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 --- -2.0617 -1.7291 -0.0556 -0.0031 0.2807 0.6358 Low frequencies --- 101.4414 185.1276 224.1604 Diagonal vibrational polarizability: 11.8144340 6.1761349 12.3864204 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 -- 101.4414 185.1276 224.1604 Red. masses -- 4.5755 2.5977 1.8994 Frc consts -- 0.0277 0.0525 0.0562 IR Inten -- 0.3358 7.1795 0.0619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.11 -0.02 0.00 0.06 -0.08 -0.01 0.14 2 6 -0.07 0.03 -0.07 0.02 0.00 -0.04 -0.01 0.02 -0.03 3 6 0.07 0.03 0.07 0.02 0.00 -0.04 0.01 0.02 0.03 4 6 0.00 -0.08 0.11 -0.02 0.00 0.06 0.08 -0.01 -0.14 5 1 -0.06 0.00 -0.24 0.02 0.00 0.12 0.01 -0.21 0.41 6 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 -0.35 0.17 0.24 7 1 0.06 0.00 0.24 0.02 0.00 0.12 -0.01 -0.21 -0.41 8 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 0.35 0.17 -0.24 9 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 0.02 0.08 -0.01 10 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 0.05 0.10 -0.03 11 6 0.06 0.12 0.03 0.11 0.00 -0.04 -0.02 0.08 0.01 12 1 0.11 0.17 0.06 0.17 0.00 -0.05 -0.05 0.10 0.03 13 1 0.14 0.04 0.13 0.02 0.00 -0.04 -0.01 0.02 0.10 14 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 0.01 0.02 -0.10 15 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 0.01 -0.04 0.01 16 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 -0.01 -0.06 0.02 17 6 0.03 0.05 0.05 0.00 0.00 -0.07 -0.01 -0.04 -0.01 18 1 0.18 0.11 0.07 0.02 0.02 -0.06 0.01 -0.06 -0.02 19 8 -0.03 -0.03 0.27 0.00 -0.02 -0.03 -0.04 -0.02 0.04 20 8 0.03 -0.03 -0.27 0.00 0.02 -0.03 0.04 -0.02 -0.04 21 6 0.00 -0.16 0.00 -0.21 0.00 0.22 0.00 -0.03 0.00 22 1 0.00 -0.07 0.00 -0.11 0.00 0.60 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 -0.58 0.00 0.14 0.00 -0.08 0.00 4 5 6 A A A Frequencies -- 238.9386 317.5727 352.4941 Red. masses -- 4.0492 4.6106 2.7529 Frc consts -- 0.1362 0.2740 0.2015 IR Inten -- 13.7366 0.7924 1.9261 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.02 0.04 0.15 -0.04 -0.09 0.00 0.14 2 6 0.03 0.00 0.10 0.07 -0.04 -0.03 0.03 0.00 -0.09 3 6 0.03 0.00 0.10 -0.07 -0.04 0.03 0.03 0.00 -0.09 4 6 0.07 0.00 -0.02 -0.04 0.15 0.04 -0.09 0.00 0.14 5 1 0.02 0.00 -0.11 0.05 0.26 -0.10 0.04 -0.01 0.36 6 1 0.17 0.00 -0.03 0.12 0.12 -0.07 -0.33 0.01 0.18 7 1 0.02 0.00 -0.11 -0.05 0.26 0.10 0.04 0.01 0.36 8 1 0.17 0.00 -0.03 -0.12 0.12 0.07 -0.33 -0.01 0.18 9 6 -0.17 0.00 0.11 0.05 -0.06 -0.03 -0.13 0.00 -0.07 10 1 -0.36 0.00 0.13 0.12 -0.04 -0.04 -0.33 0.00 -0.06 11 6 -0.17 0.00 0.11 -0.05 -0.06 0.03 -0.13 0.00 -0.07 12 1 -0.36 0.00 0.13 -0.12 -0.04 0.04 -0.33 0.00 -0.06 13 1 0.04 0.00 0.11 -0.26 -0.04 0.02 0.06 0.00 -0.13 14 1 0.04 0.00 0.11 0.26 -0.04 -0.02 0.06 0.00 -0.13 15 6 0.00 0.00 0.05 0.05 -0.19 0.06 0.08 0.01 -0.03 16 1 -0.13 0.01 0.04 0.03 -0.31 0.11 0.12 0.00 -0.03 17 6 0.00 0.00 0.05 -0.05 -0.19 -0.06 0.08 -0.01 -0.03 18 1 -0.13 -0.01 0.04 -0.03 -0.31 -0.11 0.12 0.00 -0.03 19 8 0.11 -0.03 -0.21 -0.20 0.05 0.12 0.08 0.00 0.01 20 8 0.11 0.03 -0.21 0.20 0.05 -0.12 0.08 0.00 0.01 21 6 -0.07 0.00 0.04 0.00 0.11 0.00 0.08 0.00 0.02 22 1 0.01 0.00 0.38 0.00 0.31 0.00 0.09 0.00 0.03 23 1 -0.43 0.00 -0.04 0.00 -0.02 0.00 0.07 0.00 0.02 7 8 9 A A A Frequencies -- 375.9463 457.2921 527.6861 Red. masses -- 3.3034 4.1015 3.5175 Frc consts -- 0.2751 0.5053 0.5771 IR Inten -- 0.3361 3.0926 0.1489 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.11 0.01 0.18 0.01 0.07 0.00 -0.03 0.00 2 6 0.08 -0.03 -0.04 0.17 0.02 0.01 -0.08 0.06 0.13 3 6 -0.08 -0.03 0.04 0.17 -0.02 0.01 0.08 0.06 -0.13 4 6 -0.06 -0.11 -0.01 0.18 -0.01 0.07 0.00 -0.03 0.00 5 1 0.10 -0.08 0.04 0.19 -0.01 0.10 -0.12 -0.03 -0.20 6 1 0.05 -0.11 0.01 0.12 0.00 0.07 0.21 -0.08 -0.05 7 1 -0.10 -0.08 -0.04 0.19 0.01 0.10 0.12 -0.03 0.20 8 1 -0.05 -0.11 -0.01 0.12 0.00 0.07 -0.21 -0.08 0.05 9 6 0.23 -0.02 -0.04 -0.07 0.00 0.03 0.13 0.12 0.10 10 1 0.58 0.00 -0.09 -0.43 0.00 0.06 0.41 0.02 0.14 11 6 -0.23 -0.02 0.04 -0.07 0.00 0.03 -0.13 0.12 -0.10 12 1 -0.58 0.00 0.09 -0.43 0.00 0.06 -0.41 0.02 -0.14 13 1 0.03 -0.03 0.03 0.27 -0.02 0.03 0.13 0.06 -0.05 14 1 -0.03 -0.03 -0.03 0.27 0.02 0.03 -0.13 0.06 0.05 15 6 -0.07 0.06 0.04 -0.01 0.00 -0.15 0.11 -0.02 -0.07 16 1 -0.13 0.04 0.04 -0.01 -0.03 -0.13 0.23 0.04 -0.10 17 6 0.07 0.06 -0.04 -0.01 0.00 -0.15 -0.11 -0.02 0.07 18 1 0.13 0.04 -0.04 -0.01 0.03 -0.13 -0.23 0.04 0.10 19 8 0.05 0.08 0.05 -0.15 0.04 0.06 -0.10 -0.09 -0.04 20 8 -0.05 0.08 -0.05 -0.15 -0.04 0.06 0.10 -0.09 0.04 21 6 0.00 0.03 0.00 -0.12 0.00 -0.06 0.00 -0.02 0.00 22 1 0.00 -0.03 0.00 -0.15 0.00 -0.18 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 589.2052 621.6279 689.9059 Red. masses -- 4.2539 6.6806 6.7930 Frc consts -- 0.8701 1.5210 1.9050 IR Inten -- 0.1710 2.2277 0.1022 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.13 0.08 0.13 0.04 0.07 -0.03 -0.01 -0.01 2 6 0.15 -0.01 0.09 -0.01 0.36 0.00 -0.01 -0.03 -0.01 3 6 -0.15 -0.01 -0.09 -0.01 -0.36 0.00 -0.01 0.03 -0.01 4 6 -0.17 -0.13 -0.08 0.13 -0.04 0.07 -0.03 0.01 -0.01 5 1 0.21 -0.06 0.11 0.08 -0.09 0.08 0.01 -0.02 0.06 6 1 0.24 -0.06 0.10 0.02 -0.06 0.05 -0.09 0.03 0.01 7 1 -0.21 -0.06 -0.11 0.08 0.09 0.08 0.01 0.02 0.06 8 1 -0.24 -0.06 -0.10 0.02 0.06 0.05 -0.09 -0.03 0.01 9 6 -0.08 0.14 0.14 -0.02 0.01 -0.24 0.00 0.00 0.00 10 1 -0.36 0.06 0.21 0.05 -0.19 -0.08 0.08 0.01 -0.02 11 6 0.08 0.14 -0.14 -0.02 -0.01 -0.24 0.00 0.00 0.00 12 1 0.36 0.06 -0.21 0.05 0.19 -0.08 0.08 -0.01 -0.02 13 1 -0.17 -0.01 0.08 -0.04 -0.34 0.01 -0.08 0.02 -0.02 14 1 0.17 -0.01 -0.08 -0.04 0.34 0.01 -0.08 -0.02 -0.02 15 6 -0.05 -0.09 -0.04 -0.09 -0.05 0.19 0.13 -0.07 0.10 16 1 0.00 -0.11 -0.03 -0.09 0.19 0.07 -0.06 0.16 0.00 17 6 0.05 -0.09 0.04 -0.09 0.05 0.19 0.13 0.07 0.10 18 1 0.00 -0.11 0.03 -0.09 -0.19 0.07 -0.06 -0.16 0.00 19 8 0.01 0.06 0.03 -0.01 -0.01 -0.02 0.05 0.36 0.01 20 8 -0.01 0.06 -0.03 -0.01 0.01 -0.02 0.05 -0.36 0.01 21 6 0.00 0.07 0.00 -0.02 0.00 -0.01 -0.22 0.00 -0.20 22 1 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.17 0.00 0.11 23 1 0.00 0.04 0.00 -0.02 0.00 -0.01 -0.59 0.00 -0.26 13 14 15 A A A Frequencies -- 753.8174 787.0581 834.8401 Red. masses -- 5.4725 1.2791 1.4773 Frc consts -- 1.8322 0.4668 0.6066 IR Inten -- 0.6005 21.4340 55.5413 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 2 6 0.09 0.12 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 3 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 4 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 5 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 6 1 0.08 -0.06 0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 7 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 8 1 -0.08 -0.07 -0.05 0.36 0.29 -0.11 0.08 0.09 0.00 9 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 10 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 11 6 0.02 -0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 12 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 13 1 0.04 0.11 -0.15 0.00 -0.01 -0.01 0.06 -0.01 0.01 14 1 -0.04 0.11 0.15 0.00 0.02 -0.01 0.06 0.01 0.01 15 6 0.05 0.20 0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 16 1 0.04 0.16 0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 17 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 18 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 19 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 0.01 0.00 0.01 20 8 0.17 -0.12 0.03 0.01 -0.01 0.01 0.01 0.00 0.01 21 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 23 1 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 893.5551 912.3384 924.6635 Red. masses -- 2.9533 2.4794 3.2008 Frc consts -- 1.3893 1.2159 1.6124 IR Inten -- 31.1568 17.3530 12.7840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.02 0.01 0.00 0.03 0.00 -0.06 0.03 2 6 -0.03 -0.03 0.03 0.07 -0.10 -0.07 -0.01 0.26 0.02 3 6 0.03 -0.03 -0.03 0.07 0.10 -0.07 0.01 0.26 -0.02 4 6 0.09 0.01 -0.02 0.01 0.00 0.03 0.00 -0.06 -0.03 5 1 -0.25 -0.04 -0.22 0.08 0.21 -0.03 -0.12 -0.18 -0.08 6 1 0.13 -0.01 -0.02 0.08 -0.15 -0.05 0.08 -0.16 -0.02 7 1 0.25 -0.04 0.22 0.08 -0.21 -0.03 0.12 -0.18 0.08 8 1 -0.13 -0.01 0.02 0.08 0.15 -0.05 -0.08 -0.16 0.02 9 6 0.02 0.03 0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 10 1 -0.07 -0.12 0.24 0.13 0.10 -0.12 0.01 -0.21 0.03 11 6 -0.02 0.03 -0.13 -0.02 0.00 -0.03 0.01 -0.09 0.08 12 1 0.07 -0.12 -0.24 0.13 -0.09 -0.12 -0.01 -0.21 -0.03 13 1 0.00 -0.05 -0.04 0.27 0.09 -0.25 -0.04 0.22 -0.03 14 1 0.00 -0.05 0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 15 6 -0.03 0.03 0.21 -0.01 0.13 0.15 0.01 -0.10 -0.02 16 1 -0.06 -0.24 0.29 -0.11 0.39 0.00 0.01 -0.41 0.11 17 6 0.03 0.03 -0.21 -0.01 -0.13 0.15 -0.01 -0.10 0.02 18 1 0.06 -0.24 -0.29 -0.11 -0.39 0.00 -0.01 -0.41 -0.11 19 8 0.02 0.05 0.02 -0.06 -0.02 -0.03 0.04 0.04 0.02 20 8 -0.02 0.05 -0.02 -0.06 0.02 -0.03 -0.04 0.04 -0.02 21 6 0.00 -0.11 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 22 1 0.00 -0.32 0.00 -0.05 0.00 -0.06 0.00 -0.28 0.00 23 1 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 954.6429 965.6625 966.1737 Red. masses -- 1.5861 2.2651 1.8365 Frc consts -- 0.8516 1.2445 1.0101 IR Inten -- 5.6246 0.9931 0.4466 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 -0.11 0.14 -0.06 0.04 0.00 0.12 2 6 0.00 0.02 -0.01 0.06 0.08 0.04 -0.03 -0.04 0.02 3 6 0.00 0.02 0.01 0.06 -0.08 0.04 0.03 -0.04 -0.02 4 6 -0.03 0.00 0.07 -0.11 -0.14 -0.06 -0.03 0.00 -0.12 5 1 0.16 -0.01 0.17 -0.08 0.11 -0.04 -0.11 0.04 -0.16 6 1 -0.26 -0.03 -0.02 -0.07 0.18 -0.02 0.41 0.11 0.08 7 1 -0.16 -0.01 -0.17 -0.08 -0.11 -0.04 0.11 0.04 0.16 8 1 0.26 -0.03 0.02 -0.08 -0.18 -0.02 -0.41 0.11 -0.08 9 6 -0.12 0.00 0.07 0.00 0.00 0.02 -0.10 0.01 -0.08 10 1 0.57 -0.10 0.07 0.06 -0.08 0.09 0.33 0.19 -0.24 11 6 0.12 0.00 -0.07 0.00 0.00 0.02 0.09 0.01 0.08 12 1 -0.57 -0.10 -0.07 0.06 0.09 0.09 -0.33 0.19 0.24 13 1 -0.02 0.01 -0.01 0.54 -0.06 0.13 0.01 -0.03 0.00 14 1 0.02 0.01 0.01 0.54 0.06 0.13 -0.02 -0.03 0.00 15 6 0.00 0.00 0.02 -0.03 0.06 -0.03 0.01 0.01 0.01 16 1 0.02 -0.06 0.05 -0.05 0.11 -0.05 0.09 0.01 0.00 17 6 0.00 0.00 -0.02 -0.03 -0.06 -0.03 -0.01 0.01 -0.01 18 1 -0.02 -0.06 -0.05 -0.05 -0.11 -0.05 -0.09 0.01 0.00 19 8 -0.01 0.01 0.00 0.01 0.03 0.02 -0.01 0.03 -0.01 20 8 0.01 0.01 0.00 0.01 -0.03 0.02 0.01 0.03 0.01 21 6 0.00 -0.03 0.00 0.05 0.00 -0.02 0.00 -0.07 0.00 22 1 0.00 -0.06 0.00 0.09 0.00 0.22 0.00 -0.19 0.00 23 1 0.00 0.03 0.00 -0.14 0.00 -0.04 0.00 0.07 0.00 22 23 24 A A A Frequencies -- 988.4308 1000.1646 1034.7401 Red. masses -- 1.8856 1.7095 2.0045 Frc consts -- 1.0854 1.0076 1.2645 IR Inten -- 42.1077 14.3811 3.5216 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 2 6 0.00 -0.02 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 3 6 0.00 -0.02 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 4 6 -0.04 0.00 0.05 0.05 0.04 0.02 0.00 0.02 -0.01 5 1 0.17 0.05 0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 6 1 -0.16 0.02 -0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 7 1 -0.17 0.05 -0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 8 1 0.16 0.02 0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 9 6 0.05 0.01 -0.02 0.01 0.00 0.00 0.01 0.02 0.15 10 1 -0.20 0.06 -0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 11 6 -0.05 0.01 0.02 0.01 0.00 0.00 0.01 -0.02 0.15 12 1 0.20 0.06 0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 13 1 0.04 -0.02 -0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 14 1 -0.04 -0.02 0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 15 6 0.07 0.01 -0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 16 1 0.35 -0.05 -0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 17 6 -0.07 0.01 0.03 -0.05 -0.05 -0.02 0.00 -0.02 -0.04 18 1 -0.35 -0.05 0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 19 8 -0.03 0.08 -0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 20 8 0.03 0.08 0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 21 6 0.00 -0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 22 1 0.00 -0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 23 1 0.00 0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 25 26 27 A A A Frequencies -- 1049.7137 1061.9582 1067.8163 Red. masses -- 2.2874 1.6464 1.3007 Frc consts -- 1.4850 1.0939 0.8738 IR Inten -- 2.2544 2.8947 4.6171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 -0.09 -0.02 0.00 0.04 0.01 0.01 2 6 0.06 0.02 -0.04 0.09 0.01 0.00 -0.05 0.01 -0.01 3 6 0.06 -0.02 -0.04 -0.09 0.01 0.00 0.05 0.01 0.01 4 6 -0.03 -0.03 -0.03 0.09 -0.02 0.00 -0.04 0.01 -0.01 5 1 0.16 0.30 0.06 -0.16 -0.07 -0.10 0.04 0.02 0.03 6 1 -0.16 -0.20 -0.10 -0.02 -0.18 -0.06 0.04 0.10 0.04 7 1 0.16 -0.30 0.06 0.16 -0.07 0.10 -0.04 0.02 -0.03 8 1 -0.16 0.20 -0.10 0.02 -0.18 0.06 -0.04 0.10 -0.04 9 6 0.00 0.00 0.05 -0.01 0.00 0.00 0.01 -0.01 0.01 10 1 0.04 0.09 -0.02 0.05 -0.02 0.01 -0.02 -0.06 0.05 11 6 0.00 0.00 0.05 0.01 0.00 0.01 -0.01 -0.01 -0.01 12 1 0.04 -0.09 -0.02 -0.05 -0.02 -0.01 0.02 -0.06 -0.05 13 1 -0.03 -0.02 0.04 -0.44 0.00 0.04 0.28 0.01 0.06 14 1 -0.03 0.02 0.04 0.44 0.00 -0.04 -0.28 0.01 -0.06 15 6 0.03 -0.09 0.06 -0.06 0.02 -0.04 -0.05 -0.01 0.00 16 1 0.28 -0.25 0.12 0.00 0.24 -0.12 -0.25 0.03 -0.01 17 6 0.03 0.09 0.06 0.06 0.02 0.04 0.05 -0.01 0.00 18 1 0.28 0.25 0.12 0.00 0.24 0.12 0.25 0.03 0.01 19 8 -0.01 -0.10 0.03 -0.06 0.00 -0.01 -0.03 -0.04 0.02 20 8 -0.01 0.10 0.03 0.06 0.00 0.01 0.03 -0.04 -0.02 21 6 -0.08 0.00 -0.18 0.00 -0.04 0.00 0.00 0.07 0.00 22 1 0.00 0.00 0.12 0.00 -0.19 0.00 0.00 -0.42 0.00 23 1 -0.35 0.00 -0.18 0.00 0.45 0.00 0.00 0.68 0.00 28 29 30 A A A Frequencies -- 1081.5506 1086.5130 1108.8384 Red. masses -- 2.9770 1.5275 1.5173 Frc consts -- 2.0517 1.0624 1.0992 IR Inten -- 14.0445 14.2890 40.5134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.02 -0.02 0.02 -0.04 -0.04 -0.02 2 6 -0.03 0.01 -0.02 -0.02 0.02 0.02 0.07 -0.01 0.03 3 6 0.03 0.01 0.02 -0.02 -0.02 0.02 0.07 0.01 0.03 4 6 0.00 0.02 -0.01 -0.02 0.02 0.02 -0.04 0.04 -0.02 5 1 -0.03 0.01 -0.02 -0.24 -0.32 -0.11 0.08 0.14 0.04 6 1 0.04 0.08 0.03 0.20 0.29 0.11 0.00 0.01 0.00 7 1 0.03 0.01 0.02 -0.24 0.32 -0.11 0.08 -0.14 0.04 8 1 -0.04 0.08 -0.03 0.20 -0.29 0.11 0.00 -0.01 0.00 9 6 0.01 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 10 1 -0.02 -0.12 0.09 0.01 -0.12 0.09 0.08 -0.22 0.12 11 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.03 12 1 0.02 -0.12 -0.09 0.01 0.12 0.09 0.08 0.22 0.12 13 1 0.29 0.01 0.23 0.01 -0.02 -0.19 -0.30 0.02 0.30 14 1 -0.29 0.01 -0.23 0.01 0.02 -0.19 -0.30 -0.02 0.30 15 6 -0.19 0.01 -0.10 0.09 0.04 0.01 0.05 -0.05 -0.01 16 1 -0.06 -0.25 0.05 0.24 0.16 -0.06 -0.04 0.38 -0.20 17 6 0.19 0.01 0.10 0.09 -0.04 0.01 0.05 0.05 -0.01 18 1 0.06 -0.25 -0.05 0.24 -0.16 -0.06 -0.04 -0.38 -0.20 19 8 -0.09 0.06 -0.08 -0.02 -0.06 0.01 -0.06 -0.01 -0.01 20 8 0.09 0.06 0.08 -0.02 0.06 0.01 -0.05 0.01 -0.01 21 6 0.00 -0.18 0.00 -0.07 0.00 -0.09 0.07 0.00 0.02 22 1 0.00 0.56 0.00 -0.06 0.00 -0.05 0.07 0.00 0.12 23 1 0.00 -0.18 0.00 -0.15 0.00 -0.08 -0.06 0.00 0.00 31 32 33 A A A Frequencies -- 1115.2309 1115.5864 1144.4370 Red. masses -- 1.3593 1.3121 1.1290 Frc consts -- 0.9961 0.9621 0.8712 IR Inten -- 0.6830 0.9058 0.3435 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.03 -0.01 0.00 0.09 -0.03 0.00 0.03 2 6 -0.05 -0.03 -0.04 -0.01 0.01 -0.05 0.01 -0.01 0.03 3 6 -0.05 0.03 -0.04 0.01 0.00 0.05 -0.01 -0.01 -0.03 4 6 0.04 -0.08 0.03 0.01 0.01 -0.09 0.03 0.00 -0.03 5 1 -0.07 -0.06 -0.03 0.12 0.41 -0.01 0.10 0.27 0.04 6 1 0.09 0.10 0.03 0.00 -0.32 -0.07 -0.12 -0.32 -0.08 7 1 -0.07 0.08 -0.03 -0.12 0.41 0.01 -0.10 0.27 -0.04 8 1 0.09 -0.11 0.04 -0.01 -0.32 0.06 0.12 -0.32 0.08 9 6 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 0.02 -0.01 10 1 -0.05 0.35 -0.26 0.02 -0.17 0.13 -0.01 0.17 -0.12 11 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 0.02 0.01 12 1 -0.05 -0.35 -0.27 -0.02 -0.16 -0.12 0.01 0.17 0.12 13 1 0.00 0.03 0.40 0.04 0.02 0.37 0.11 -0.02 -0.42 14 1 0.00 -0.03 0.38 -0.04 0.02 -0.38 -0.11 -0.02 0.42 15 6 -0.01 -0.04 0.00 0.04 0.01 -0.01 -0.03 0.00 -0.01 16 1 0.16 0.25 -0.13 0.03 0.08 -0.03 -0.04 -0.19 0.07 17 6 -0.01 0.04 0.01 -0.04 0.01 0.01 0.04 0.00 0.01 18 1 0.16 -0.25 -0.13 -0.04 0.09 0.04 0.04 -0.19 -0.07 19 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.02 0.00 -0.06 0.00 0.00 0.05 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.06 0.00 0.00 0.10 0.00 34 35 36 A A A Frequencies -- 1145.2575 1156.0321 1183.9539 Red. masses -- 4.0480 1.7038 1.4839 Frc consts -- 3.1282 1.3415 1.2256 IR Inten -- 155.1040 6.3271 2.2945 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.01 -0.06 -0.04 0.00 0.04 0.13 0.01 2 6 0.03 -0.04 0.02 0.12 0.02 0.00 -0.05 -0.03 -0.01 3 6 0.03 0.04 0.02 0.12 -0.02 0.00 -0.05 0.03 -0.01 4 6 0.00 0.09 -0.01 -0.06 0.04 0.00 0.04 -0.13 0.01 5 1 0.07 0.03 0.03 -0.04 0.02 -0.03 0.21 0.34 0.11 6 1 -0.03 -0.11 -0.02 0.27 0.35 0.10 0.15 0.26 0.06 7 1 0.07 -0.02 0.03 -0.04 -0.02 -0.03 0.21 -0.34 0.11 8 1 -0.03 0.11 -0.02 0.27 -0.35 0.10 0.15 -0.26 0.06 9 6 -0.01 -0.02 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 10 1 0.03 -0.23 0.12 0.08 0.31 -0.22 -0.01 -0.20 0.15 11 6 -0.01 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 12 1 0.03 0.23 0.12 0.08 -0.31 -0.22 -0.01 0.20 0.15 13 1 -0.01 0.05 0.29 -0.19 -0.04 -0.24 -0.30 0.00 -0.24 14 1 -0.01 -0.05 0.29 -0.19 0.04 -0.24 -0.30 0.00 -0.24 15 6 -0.18 0.08 -0.05 -0.08 -0.06 0.00 -0.02 0.02 -0.01 16 1 0.15 0.36 -0.16 -0.09 -0.03 -0.01 0.08 0.03 -0.02 17 6 -0.18 -0.08 -0.05 -0.08 0.06 0.01 -0.02 -0.02 -0.01 18 1 0.15 -0.36 -0.16 -0.09 0.02 -0.01 0.08 -0.03 -0.02 19 8 0.18 -0.03 0.09 0.02 0.01 0.01 0.02 0.00 0.00 20 8 0.18 0.03 0.09 0.02 -0.01 0.01 0.02 0.00 0.00 21 6 -0.19 0.00 -0.12 0.01 0.00 0.01 -0.01 0.00 0.00 22 1 -0.13 0.00 -0.13 0.02 0.00 0.05 -0.01 0.00 0.00 23 1 0.13 0.00 -0.03 0.06 0.00 0.02 0.03 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9176 1214.1023 1216.3732 Red. masses -- 1.8933 1.6057 1.6122 Frc consts -- 1.5928 1.3945 1.4054 IR Inten -- 0.7884 9.8129 0.6454 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.03 0.00 -0.02 0.01 -0.01 0.01 -0.01 2 6 -0.16 0.01 -0.01 0.02 -0.03 -0.06 0.02 0.03 0.05 3 6 0.16 0.01 0.01 0.02 0.03 -0.06 -0.02 0.03 -0.05 4 6 -0.08 0.00 -0.03 0.00 0.02 0.01 0.01 0.01 0.01 5 1 0.08 0.02 0.05 -0.05 -0.10 -0.01 0.01 0.03 0.02 6 1 -0.08 -0.11 -0.01 0.09 0.03 0.01 -0.06 -0.06 -0.02 7 1 -0.08 0.02 -0.05 -0.05 0.10 -0.01 -0.01 0.03 -0.02 8 1 0.08 -0.11 0.01 0.09 -0.03 0.01 0.06 -0.06 0.02 9 6 0.03 0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 10 1 -0.04 0.00 0.01 0.04 -0.24 0.18 0.00 -0.06 0.03 11 6 -0.03 0.01 -0.01 0.00 0.01 0.01 0.01 0.01 0.04 12 1 0.04 0.00 -0.01 0.04 0.24 0.18 0.00 -0.05 -0.02 13 1 -0.50 -0.01 -0.18 0.16 0.03 0.04 0.31 0.02 -0.09 14 1 0.50 -0.01 0.18 0.16 -0.03 0.04 -0.31 0.02 0.09 15 6 -0.02 -0.03 0.02 -0.08 -0.05 0.04 -0.06 -0.10 0.08 16 1 -0.32 0.17 -0.06 0.57 -0.08 0.02 0.12 0.50 -0.21 17 6 0.02 -0.03 -0.02 -0.09 0.05 0.04 0.06 -0.10 -0.08 18 1 0.32 0.17 0.06 0.57 0.08 0.02 -0.11 0.51 0.21 19 8 -0.01 0.03 -0.03 -0.03 0.05 -0.04 -0.01 0.03 -0.01 20 8 0.01 0.03 0.03 -0.03 -0.05 -0.04 0.01 0.03 0.01 21 6 0.00 -0.04 0.00 0.06 0.00 0.05 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 -0.10 0.00 23 1 0.00 -0.14 0.00 0.05 0.00 0.03 0.00 -0.28 0.00 40 41 42 A A A Frequencies -- 1232.2006 1234.2502 1266.0011 Red. masses -- 1.6109 1.8899 1.4282 Frc consts -- 1.4411 1.6963 1.3487 IR Inten -- 3.6621 3.3357 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.02 -0.05 -0.02 0.02 -0.01 0.03 2 6 -0.07 0.00 0.07 0.01 0.05 0.06 0.00 -0.01 -0.12 3 6 0.07 0.00 -0.07 0.01 -0.05 0.06 0.00 -0.01 0.12 4 6 -0.03 0.00 0.00 -0.02 0.05 -0.02 -0.02 -0.01 -0.03 5 1 0.04 0.05 0.01 0.15 0.17 0.10 -0.08 0.01 -0.12 6 1 -0.12 -0.04 0.00 0.03 0.06 0.01 0.02 0.08 0.05 7 1 -0.04 0.05 -0.01 0.15 -0.18 0.10 0.08 0.01 0.13 8 1 0.12 -0.04 0.00 0.03 -0.06 0.01 -0.02 0.08 -0.05 9 6 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.05 -0.02 10 1 -0.02 0.03 -0.04 -0.02 0.22 -0.17 0.03 -0.34 0.27 11 6 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.05 0.02 12 1 0.02 0.02 0.04 -0.02 -0.22 -0.17 -0.03 -0.34 -0.27 13 1 -0.16 0.00 0.23 -0.21 -0.03 0.21 0.01 -0.02 -0.39 14 1 0.16 0.01 -0.23 -0.21 0.03 0.22 0.00 -0.03 0.39 15 6 -0.08 0.01 0.05 0.02 0.16 -0.01 0.00 -0.01 -0.02 16 1 0.51 -0.05 0.03 0.41 -0.17 0.10 0.26 0.04 -0.04 17 6 0.08 0.00 -0.05 0.02 -0.16 -0.01 0.00 -0.01 0.02 18 1 -0.50 -0.05 -0.03 0.42 0.17 0.11 -0.26 0.04 0.04 19 8 0.04 -0.03 0.05 -0.02 0.03 -0.03 0.02 -0.01 0.02 20 8 -0.04 -0.03 -0.05 -0.02 -0.03 -0.03 -0.02 -0.01 -0.02 21 6 0.00 0.02 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 22 1 0.00 0.31 0.00 -0.04 0.00 -0.13 0.00 0.18 0.00 23 1 0.00 0.36 0.00 -0.07 0.00 0.00 0.00 0.20 0.00 43 44 45 A A A Frequencies -- 1269.8373 1284.4797 1290.6539 Red. masses -- 1.6489 1.1253 1.1234 Frc consts -- 1.5665 1.0939 1.1025 IR Inten -- 9.3071 19.2584 3.6789 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.02 -0.04 0.03 -0.02 0.01 -0.01 0.01 2 6 -0.10 0.01 0.07 -0.02 -0.01 0.00 0.00 0.00 -0.02 3 6 -0.10 -0.01 0.07 0.02 -0.01 0.00 0.00 0.00 -0.02 4 6 0.00 0.09 -0.02 0.04 0.03 0.02 0.01 0.01 0.01 5 1 0.25 0.30 0.13 0.18 -0.17 0.42 -0.02 0.07 -0.08 6 1 0.09 0.17 0.06 0.42 -0.16 -0.14 -0.05 0.09 0.05 7 1 0.25 -0.30 0.13 -0.18 -0.17 -0.42 -0.02 -0.07 -0.08 8 1 0.09 -0.17 0.06 -0.42 -0.16 0.14 -0.05 -0.09 0.05 9 6 0.01 0.00 -0.02 0.00 0.02 -0.02 0.00 0.00 0.01 10 1 -0.05 0.09 -0.08 0.00 -0.10 0.07 0.01 -0.03 0.03 11 6 0.01 0.00 -0.02 0.00 0.02 0.02 0.00 0.00 0.01 12 1 -0.05 -0.09 -0.08 0.00 -0.10 -0.07 0.01 0.03 0.03 13 1 0.43 -0.01 -0.14 -0.01 -0.01 -0.02 0.02 0.00 0.03 14 1 0.43 0.01 -0.14 0.01 -0.01 0.02 0.02 0.00 0.03 15 6 0.02 -0.07 -0.02 0.01 -0.01 0.01 -0.02 -0.01 0.00 16 1 0.10 0.14 -0.10 -0.01 0.01 0.00 -0.06 0.01 -0.01 17 6 0.02 0.07 -0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.00 18 1 0.10 -0.14 -0.10 0.01 0.01 0.00 -0.06 -0.01 -0.01 19 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 20 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 21 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.05 22 1 0.02 0.00 0.04 0.00 0.15 0.00 -0.12 0.00 -0.65 23 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 0.00 -0.10 46 47 48 A A A Frequencies -- 1293.2970 1293.8505 1296.2875 Red. masses -- 1.6067 1.1333 1.6174 Frc consts -- 1.5833 1.1178 1.6013 IR Inten -- 6.3455 22.8727 0.2799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 -0.04 0.04 -0.02 0.04 0.07 0.03 2 6 -0.02 -0.02 0.04 0.00 -0.01 0.03 -0.01 0.00 -0.07 3 6 0.02 -0.02 -0.04 0.00 0.01 0.03 0.01 0.00 0.07 4 6 0.03 -0.03 0.02 -0.04 -0.04 -0.02 -0.04 0.07 -0.03 5 1 0.12 0.18 0.07 0.12 -0.26 0.39 -0.13 -0.34 0.04 6 1 0.07 0.14 0.04 0.34 -0.28 -0.17 0.05 -0.28 -0.11 7 1 -0.12 0.18 -0.07 0.12 0.26 0.39 0.13 -0.34 -0.04 8 1 -0.08 0.13 -0.04 0.34 0.28 -0.17 -0.05 -0.28 0.11 9 6 0.00 0.04 -0.08 0.00 0.00 -0.01 0.01 -0.03 0.07 10 1 0.01 -0.26 0.17 -0.01 0.03 -0.03 -0.01 0.15 -0.08 11 6 0.00 0.04 0.08 0.00 0.00 -0.01 -0.01 -0.03 -0.07 12 1 -0.01 -0.26 -0.17 -0.01 -0.03 -0.03 0.01 0.15 0.08 13 1 -0.14 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 -0.04 14 1 0.14 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 0.04 15 6 -0.06 0.04 -0.02 -0.01 -0.01 -0.01 -0.06 0.02 -0.02 16 1 0.08 -0.15 0.07 0.03 0.05 -0.03 0.29 -0.04 0.01 17 6 0.06 0.04 0.02 -0.01 0.01 -0.01 0.06 0.02 0.02 18 1 -0.08 -0.15 -0.07 0.03 -0.05 -0.03 -0.29 -0.04 -0.01 19 8 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 20 8 0.04 -0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 21 6 0.00 0.11 0.00 0.02 0.00 0.01 0.00 0.09 0.00 22 1 0.00 -0.52 0.00 -0.03 0.00 -0.16 0.00 -0.38 0.00 23 1 0.00 -0.48 0.00 -0.17 0.00 -0.03 0.00 -0.33 0.00 49 50 51 A A A Frequencies -- 1312.0564 1332.5018 1746.0387 Red. masses -- 1.7602 1.7878 8.3656 Frc consts -- 1.7853 1.8703 15.0265 IR Inten -- 19.8651 16.7116 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.01 0.07 0.07 0.02 0.00 0.01 0.00 2 6 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 -0.04 0.00 3 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 0.04 0.00 4 6 0.03 -0.06 -0.01 -0.07 0.07 -0.02 0.00 -0.01 0.00 5 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 -0.01 0.00 6 1 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 -0.01 -0.01 0.00 7 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 0.01 0.00 8 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 -0.01 0.01 0.00 9 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 0.57 -0.05 10 1 0.00 0.11 -0.13 0.02 -0.26 0.15 0.03 0.15 0.29 11 6 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 -0.57 -0.05 12 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 0.03 -0.15 0.29 13 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 0.02 -0.01 0.24 14 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 0.02 0.01 0.24 15 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 16 1 0.27 0.12 -0.08 -0.18 -0.08 0.04 0.01 0.01 -0.01 17 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 18 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 0.01 -0.01 -0.01 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 23 1 -0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2660.6234 2666.5745 2688.6212 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5446 4.5298 4.6513 IR Inten -- 22.5613 0.1311 66.8480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.03 0.00 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.03 0.00 -0.06 5 1 0.00 0.00 0.00 -0.40 0.18 0.24 -0.39 0.18 0.23 6 1 0.00 0.00 0.00 0.08 -0.19 0.46 0.07 -0.19 0.46 7 1 0.00 0.00 0.00 0.40 0.18 -0.24 -0.39 -0.18 0.23 8 1 0.00 0.00 0.00 -0.08 -0.19 -0.46 0.07 0.19 0.46 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.03 -0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.03 -0.06 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 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.48 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 -0.01 55 56 57 A A A Frequencies -- 2695.7717 2702.4517 2705.3910 Red. masses -- 1.0673 1.0620 1.0490 Frc consts -- 4.5700 4.5696 4.5234 IR Inten -- 17.4137 70.5618 40.3927 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 -0.01 -0.01 -0.04 0.02 0.02 0.02 -0.01 -0.01 6 1 0.00 0.01 -0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 7 1 -0.02 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.01 -0.01 8 1 0.00 0.01 0.01 0.01 0.01 0.03 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 14 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 15 6 0.00 -0.03 -0.04 0.00 -0.02 -0.04 0.00 0.01 0.02 16 1 0.03 0.28 0.64 0.02 0.26 0.57 -0.01 -0.12 -0.27 17 6 0.00 -0.03 0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 18 1 -0.03 0.28 -0.64 0.02 -0.25 0.57 -0.01 0.12 -0.27 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 -0.02 0.00 -0.01 -0.05 0.00 -0.02 22 1 0.00 0.00 0.00 0.36 0.00 -0.08 0.76 0.00 -0.18 23 1 0.00 0.00 0.00 -0.05 0.00 0.22 -0.10 0.00 0.43 58 59 60 A A A Frequencies -- 2717.5103 2718.9667 2748.0512 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6447 4.6530 4.6805 IR Inten -- 97.8433 1.2596 27.2806 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 -0.03 0.03 -0.01 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 5 1 0.02 -0.01 -0.01 -0.03 0.02 0.02 0.39 -0.17 -0.27 6 1 0.00 -0.01 0.03 0.00 0.02 -0.04 0.05 -0.17 0.47 7 1 -0.02 -0.01 0.01 -0.03 -0.02 0.02 -0.39 -0.17 0.26 8 1 0.00 -0.01 -0.03 0.00 -0.02 -0.05 -0.05 -0.17 -0.46 9 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 13 1 -0.01 0.70 -0.03 -0.01 0.69 -0.03 0.00 -0.04 0.00 14 1 0.01 0.70 0.03 -0.01 -0.69 -0.03 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.04 0.00 0.04 0.09 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.04 0.00 -0.04 0.09 0.00 0.00 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 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.6973 2765.9898 2778.6068 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6522 4.8300 4.9338 IR Inten -- 55.9835 93.7763 73.7374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 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 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.39 -0.17 -0.27 0.00 0.00 0.00 -0.02 0.01 0.01 6 1 0.04 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 7 1 0.39 0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 8 1 0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 9 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 10 1 0.00 0.02 0.03 0.05 0.42 0.56 0.05 0.42 0.56 11 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 12 1 0.00 -0.02 0.03 -0.05 0.42 -0.56 0.05 -0.42 0.56 13 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 14 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -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 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 890.389181543.871891700.08335 X 0.99970 0.00000 0.02440 Y 0.00000 1.00000 0.00002 Z -0.02440 -0.00002 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05095 Rotational constants (GHZ): 2.02691 1.16897 1.06156 Zero-point vibrational energy 485016.8 (Joules/Mol) 115.92180 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.95 266.36 322.52 343.78 456.92 (Kelvin) 507.16 540.90 657.94 759.22 847.73 894.38 992.62 1084.57 1132.40 1201.15 1285.62 1312.65 1330.38 1373.52 1389.37 1390.11 1422.13 1439.01 1488.76 1510.30 1527.92 1536.35 1556.11 1563.25 1595.37 1604.57 1605.08 1646.59 1647.77 1663.27 1703.44 1719.22 1746.82 1750.09 1772.86 1775.81 1821.49 1827.01 1848.08 1856.96 1860.76 1861.56 1865.07 1887.75 1917.17 2512.16 3828.04 3836.60 3868.32 3878.61 3888.22 3892.45 3909.89 3911.98 3953.83 3954.76 3979.64 3997.79 Zero-point correction= 0.184733 (Hartree/Particle) Thermal correction to Energy= 0.193003 Thermal correction to Enthalpy= 0.193947 Thermal correction to Gibbs Free Energy= 0.151864 Sum of electronic and zero-point Energies= 0.070676 Sum of electronic and thermal Energies= 0.078945 Sum of electronic and thermal Enthalpies= 0.079889 Sum of electronic and thermal Free Energies= 0.037806 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.111 34.989 88.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.334 29.027 18.367 Vibration 1 0.604 1.948 3.426 Vibration 2 0.631 1.860 2.276 Vibration 3 0.649 1.804 1.925 Vibration 4 0.657 1.781 1.811 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140534D-69 -69.852218 -160.840677 Total V=0 0.131507D+16 15.118947 34.812663 Vib (Bot) 0.348358D-83 -83.457975 -192.169089 Vib (Bot) 1 0.202255D+01 0.305899 0.704358 Vib (Bot) 2 0.108299D+01 0.034623 0.079723 Vib (Bot) 3 0.880869D+00 -0.055088 -0.126846 Vib (Bot) 4 0.821029D+00 -0.085642 -0.197197 Vib (Bot) 5 0.592792D+00 -0.227098 -0.522912 Vib (Bot) 6 0.522563D+00 -0.281862 -0.649011 Vib (Bot) 7 0.482293D+00 -0.316689 -0.729203 Vib (Bot) 8 0.372778D+00 -0.428550 -0.986772 Vib (Bot) 9 0.303729D+00 -0.517514 -1.191620 Vib (Bot) 10 0.256235D+00 -0.591361 -1.361660 Vib (V=0) 0.325980D+02 1.513191 3.484251 Vib (V=0) 1 0.258344D+01 0.412198 0.949120 Vib (V=0) 2 0.169284D+01 0.228615 0.526406 Vib (V=0) 3 0.151288D+01 0.179805 0.414017 Vib (V=0) 4 0.146130D+01 0.164738 0.379323 Vib (V=0) 5 0.127550D+01 0.105681 0.243339 Vib (V=0) 6 0.122324D+01 0.087511 0.201501 Vib (V=0) 7 0.119470D+01 0.077258 0.177894 Vib (V=0) 8 0.112367D+01 0.050639 0.116600 Vib (V=0) 9 0.108502D+01 0.035439 0.081601 Vib (V=0) 10 0.106183D+01 0.026056 0.059997 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547239D+06 5.738177 13.212641 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007804 -0.000003917 0.000000784 2 6 0.000011851 0.000006161 0.000004147 3 6 -0.000012033 -0.000005639 -0.000009551 4 6 0.000004027 0.000002992 0.000009673 5 1 -0.000000122 0.000005279 0.000002498 6 1 0.000002768 0.000006320 0.000000462 7 1 0.000001869 -0.000003194 -0.000003886 8 1 0.000002386 -0.000004625 -0.000004854 9 6 -0.000000749 -0.000007379 0.000004504 10 1 0.000003165 0.000002625 -0.000001150 11 6 -0.000007465 0.000001372 -0.000001699 12 1 0.000004849 0.000000139 -0.000002491 13 1 -0.000001434 -0.000001609 0.000001442 14 1 -0.000007526 -0.000000715 -0.000004877 15 6 0.000011241 -0.000020491 0.000009643 16 1 -0.000006434 0.000004636 0.000001135 17 6 -0.000036898 0.000013277 -0.000009288 18 1 0.000002982 -0.000001855 0.000002666 19 8 0.000016546 0.000007392 -0.000010313 20 8 0.000022854 -0.000010784 -0.000001050 21 6 -0.000012485 0.000003997 0.000021294 22 1 0.000000846 0.000005050 -0.000008067 23 1 0.000007567 0.000000967 -0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036898 RMS 0.000008755 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021649 RMS 0.000003966 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00425 0.00589 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04088 0.04771 0.04967 0.05627 Eigenvalues --- 0.05807 0.06162 0.06203 0.06533 0.07038 Eigenvalues --- 0.07176 0.07191 0.07643 0.07918 0.08491 Eigenvalues --- 0.09000 0.09542 0.09740 0.09754 0.10039 Eigenvalues --- 0.14220 0.16118 0.18075 0.22178 0.23158 Eigenvalues --- 0.23588 0.24647 0.25109 0.25214 0.25388 Eigenvalues --- 0.25392 0.25540 0.25610 0.25891 0.26697 Eigenvalues --- 0.27422 0.28019 0.29399 0.30040 0.30075 Eigenvalues --- 0.30578 0.31560 0.33294 0.33944 0.34235 Eigenvalues --- 0.42124 0.46278 0.64208 Angle between quadratic step and forces= 74.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018853 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93750 0.00000 0.00000 0.00002 0.00002 2.93752 R2 2.92257 -0.00001 0.00000 -0.00002 -0.00002 2.92255 R3 2.08714 0.00000 0.00000 -0.00003 -0.00003 2.08711 R4 2.08389 0.00000 0.00000 -0.00001 -0.00001 2.08388 R5 2.86177 0.00000 0.00000 -0.00002 -0.00002 2.86175 R6 2.09220 0.00000 0.00000 -0.00001 -0.00001 2.09219 R7 2.93532 0.00000 0.00000 -0.00003 -0.00003 2.93529 R8 2.93755 0.00000 0.00000 -0.00003 -0.00003 2.93752 R9 2.86176 0.00000 0.00000 0.00000 0.00000 2.86175 R10 2.09220 0.00000 0.00000 -0.00001 -0.00001 2.09219 R11 2.93522 0.00001 0.00000 0.00007 0.00007 2.93529 R12 2.08709 0.00000 0.00000 0.00002 0.00002 2.08711 R13 2.08391 -0.00001 0.00000 -0.00003 -0.00003 2.08388 R14 2.03746 0.00000 0.00000 0.00001 0.00001 2.03747 R15 2.53481 0.00000 0.00000 0.00001 0.00001 2.53482 R16 2.03746 0.00000 0.00000 0.00001 0.00001 2.03747 R17 2.09013 0.00001 0.00000 0.00002 0.00002 2.09015 R18 2.94564 -0.00002 0.00000 -0.00009 -0.00009 2.94554 R19 2.72891 0.00001 0.00000 0.00002 0.00002 2.72893 R20 2.09014 0.00000 0.00000 0.00001 0.00001 2.09015 R21 2.72883 0.00002 0.00000 0.00010 0.00010 2.72893 R22 2.72114 0.00000 0.00000 -0.00002 -0.00002 2.72112 R23 2.72119 -0.00001 0.00000 -0.00007 -0.00007 2.72112 R24 2.07527 0.00000 0.00000 0.00000 0.00000 2.07526 R25 2.07683 0.00000 0.00000 0.00002 0.00002 2.07685 A1 1.91811 0.00000 0.00000 0.00001 0.00001 1.91811 A2 1.90652 0.00000 0.00000 0.00003 0.00003 1.90655 A3 1.92608 0.00000 0.00000 -0.00005 -0.00005 1.92603 A4 1.92456 0.00000 0.00000 -0.00001 -0.00001 1.92455 A5 1.93436 0.00000 0.00000 -0.00003 -0.00003 1.93433 A6 1.85316 0.00000 0.00000 0.00006 0.00006 1.85323 A7 1.87221 0.00000 0.00000 0.00009 0.00009 1.87230 A8 1.94977 0.00000 0.00000 -0.00008 -0.00008 1.94969 A9 1.85046 0.00000 0.00000 -0.00005 -0.00005 1.85041 A10 1.95861 0.00000 0.00000 -0.00001 -0.00001 1.95860 A11 1.90142 0.00000 0.00000 -0.00005 -0.00005 1.90137 A12 1.92714 0.00000 0.00000 0.00010 0.00010 1.92724 A13 1.87232 0.00000 0.00000 -0.00002 -0.00002 1.87230 A14 1.94969 0.00000 0.00000 0.00000 0.00000 1.94969 A15 1.85040 0.00000 0.00000 0.00000 0.00000 1.85041 A16 1.95857 0.00000 0.00000 0.00003 0.00003 1.95860 A17 1.90137 0.00000 0.00000 0.00001 0.00001 1.90137 A18 1.92726 0.00000 0.00000 -0.00002 -0.00002 1.92724 A19 1.91812 0.00000 0.00000 0.00000 0.00000 1.91811 A20 1.92460 0.00000 0.00000 -0.00005 -0.00005 1.92455 A21 1.93434 0.00000 0.00000 -0.00001 -0.00001 1.93433 A22 1.90657 0.00000 0.00000 -0.00002 -0.00002 1.90655 A23 1.92597 0.00000 0.00000 0.00006 0.00006 1.92603 A24 1.85320 0.00000 0.00000 0.00002 0.00002 1.85323 A25 2.07703 0.00000 0.00000 0.00003 0.00003 2.07706 A26 2.00108 0.00000 0.00000 0.00001 0.00001 2.00108 A27 2.20508 0.00000 0.00000 -0.00003 -0.00003 2.20505 A28 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A29 2.07701 0.00001 0.00000 0.00005 0.00005 2.07706 A30 2.20509 0.00000 0.00000 -0.00004 -0.00004 2.20505 A31 1.95564 0.00000 0.00000 -0.00009 -0.00009 1.95555 A32 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A33 1.94912 0.00001 0.00000 0.00004 0.00004 1.94916 A34 1.99404 0.00000 0.00000 0.00009 0.00009 1.99413 A35 1.81339 0.00000 0.00000 -0.00002 -0.00002 1.81336 A36 1.83184 0.00000 0.00000 -0.00001 -0.00001 1.83183 A37 1.91420 0.00000 0.00000 0.00002 0.00002 1.91422 A38 1.95553 0.00000 0.00000 0.00003 0.00003 1.95555 A39 1.94923 0.00000 0.00000 -0.00007 -0.00007 1.94916 A40 1.99409 0.00000 0.00000 0.00004 0.00004 1.99413 A41 1.83181 0.00000 0.00000 0.00002 0.00002 1.83183 A42 1.81341 0.00000 0.00000 -0.00005 -0.00005 1.81336 A43 1.90012 0.00000 0.00000 0.00003 0.00003 1.90015 A44 1.90010 0.00001 0.00000 0.00005 0.00005 1.90015 A45 1.85475 -0.00001 0.00000 0.00004 0.00004 1.85478 A46 1.87255 0.00001 0.00000 0.00010 0.00010 1.87265 A47 1.91541 0.00000 0.00000 -0.00004 -0.00004 1.91536 A48 1.87264 0.00000 0.00000 0.00001 0.00001 1.87265 A49 1.91531 0.00000 0.00000 0.00005 0.00005 1.91536 A50 2.02519 -0.00001 0.00000 -0.00014 -0.00014 2.02505 D1 -0.95581 0.00000 0.00000 0.00025 0.00025 -0.95556 D2 -3.10905 0.00000 0.00000 0.00025 0.00025 -3.10880 D3 1.07391 0.00000 0.00000 0.00021 0.00021 1.07412 D4 1.15778 0.00000 0.00000 0.00025 0.00025 1.15803 D5 -0.99547 0.00000 0.00000 0.00025 0.00025 -0.99521 D6 -3.09569 0.00000 0.00000 0.00021 0.00021 -3.09548 D7 -3.09430 0.00000 0.00000 0.00032 0.00032 -3.09398 D8 1.03564 0.00000 0.00000 0.00032 0.00032 1.03596 D9 -1.06457 0.00000 0.00000 0.00027 0.00027 -1.06430 D10 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D11 2.10311 0.00000 0.00000 -0.00037 -0.00037 2.10274 D12 -2.13313 0.00000 0.00000 -0.00038 -0.00038 -2.13351 D13 -2.10241 0.00000 0.00000 -0.00033 -0.00033 -2.10274 D14 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D15 2.04734 0.00000 0.00000 -0.00041 -0.00041 2.04694 D16 2.13389 0.00000 0.00000 -0.00038 -0.00038 2.13351 D17 -2.04649 0.00000 0.00000 -0.00045 -0.00045 -2.04694 D18 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D19 -2.13517 0.00000 0.00000 -0.00018 -0.00018 -2.13535 D20 1.00642 0.00000 0.00000 -0.00005 -0.00005 1.00636 D21 0.01263 0.00000 0.00000 -0.00023 -0.00023 0.01240 D22 -3.12897 0.00000 0.00000 -0.00010 -0.00010 -3.12907 D23 2.15222 0.00000 0.00000 -0.00014 -0.00014 2.15208 D24 -0.98938 0.00000 0.00000 -0.00001 -0.00001 -0.98939 D25 -1.07165 0.00000 0.00000 0.00010 0.00010 -1.07155 D26 1.16207 0.00000 0.00000 0.00019 0.00019 1.16226 D27 -3.09482 0.00000 0.00000 0.00010 0.00010 -3.09471 D28 0.93825 0.00000 0.00000 0.00016 0.00016 0.93841 D29 -3.11121 0.00000 0.00000 0.00024 0.00024 -3.11097 D30 -1.08491 0.00000 0.00000 0.00015 0.00015 -1.08476 D31 3.09667 0.00000 0.00000 0.00018 0.00018 3.09684 D32 -0.95280 0.00000 0.00000 0.00027 0.00027 -0.95253 D33 1.07350 0.00000 0.00000 0.00018 0.00018 1.07368 D34 0.95536 0.00000 0.00000 0.00021 0.00021 0.95556 D35 -1.15832 0.00000 0.00000 0.00029 0.00029 -1.15803 D36 3.09375 0.00000 0.00000 0.00024 0.00024 3.09398 D37 3.10857 0.00000 0.00000 0.00023 0.00023 3.10880 D38 0.99490 0.00000 0.00000 0.00031 0.00031 0.99521 D39 -1.03622 0.00000 0.00000 0.00026 0.00026 -1.03596 D40 -1.07433 0.00000 0.00000 0.00021 0.00021 -1.07412 D41 3.09519 0.00000 0.00000 0.00029 0.00029 3.09548 D42 1.06406 0.00000 0.00000 0.00024 0.00024 1.06430 D43 -1.00636 0.00000 0.00000 0.00000 0.00000 -1.00636 D44 2.13528 0.00000 0.00000 0.00006 0.00006 2.13535 D45 3.12908 0.00000 0.00000 0.00000 0.00000 3.12907 D46 -0.01246 0.00000 0.00000 0.00006 0.00006 -0.01240 D47 0.98940 0.00000 0.00000 -0.00001 -0.00001 0.98939 D48 -2.15214 0.00000 0.00000 0.00006 0.00006 -2.15208 D49 -1.16233 0.00000 0.00000 0.00007 0.00007 -1.16226 D50 1.07143 0.00000 0.00000 0.00012 0.00012 1.07155 D51 3.09458 0.00000 0.00000 0.00013 0.00013 3.09471 D52 3.11089 0.00000 0.00000 0.00009 0.00009 3.11097 D53 -0.93854 0.00000 0.00000 0.00013 0.00013 -0.93841 D54 1.08461 0.00000 0.00000 0.00015 0.00015 1.08476 D55 0.95248 0.00000 0.00000 0.00006 0.00006 0.95253 D56 -3.09695 0.00000 0.00000 0.00010 0.00010 -3.09684 D57 -1.07380 0.00000 0.00000 0.00012 0.00012 -1.07368 D58 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D59 3.14158 0.00000 0.00000 -0.00012 -0.00012 3.14146 D60 -3.14155 0.00000 0.00000 0.00009 0.00009 -3.14146 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D63 -2.21193 0.00000 0.00000 -0.00028 -0.00028 -2.21221 D64 2.09649 0.00000 0.00000 -0.00026 -0.00026 2.09623 D65 2.21246 0.00000 0.00000 -0.00025 -0.00025 2.21221 D66 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D67 -1.97444 0.00000 0.00000 -0.00031 -0.00031 -1.97474 D68 -2.09599 0.00000 0.00000 -0.00024 -0.00024 -2.09623 D69 1.97507 0.00000 0.00000 -0.00032 -0.00032 1.97474 D70 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D71 -1.81319 0.00000 0.00000 0.00007 0.00007 -1.81312 D72 2.35874 0.00000 0.00000 0.00017 0.00017 2.35891 D73 0.25966 0.00000 0.00000 0.00009 0.00009 0.25975 D74 1.81270 0.00001 0.00000 0.00041 0.00041 1.81312 D75 -0.26016 0.00000 0.00000 0.00041 0.00041 -0.25975 D76 -2.35929 0.00000 0.00000 0.00038 0.00038 -2.35891 D77 0.42679 0.00000 0.00000 -0.00037 -0.00037 0.42642 D78 2.42572 0.00000 0.00000 -0.00030 -0.00030 2.42543 D79 -1.64302 0.00000 0.00000 -0.00043 -0.00043 -1.64345 D80 -0.42658 0.00000 0.00000 0.00016 0.00016 -0.42642 D81 -2.42544 0.00000 0.00000 0.00002 0.00002 -2.42543 D82 1.64329 0.00000 0.00000 0.00015 0.00015 1.64345 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000879 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.500402D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5466 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1045 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1027 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5144 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5533 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5545 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5144 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1071 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5533 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1044 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1028 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0782 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3414 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0782 -DE/DX = 0.0 ! ! R17 R(15,16) 1.106 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5588 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4441 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1061 -DE/DX = 0.0 ! ! R21 R(17,19) 1.444 -DE/DX = 0.0 ! ! R22 R(19,21) 1.44 -DE/DX = 0.0 ! ! R23 R(20,21) 1.44 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.8994 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.2358 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.3562 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.2694 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.8308 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.1785 -DE/DX = 0.0 ! ! A7 A(1,2,9) 107.2699 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.7136 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.0234 -DE/DX = 0.0 ! ! A10 A(9,2,14) 112.2201 -DE/DX = 0.0 ! ! A11 A(9,2,17) 108.9435 -DE/DX = 0.0 ! ! A12 A(14,2,17) 110.4169 -DE/DX = 0.0 ! ! A13 A(4,3,11) 107.2759 -DE/DX = 0.0 ! ! A14 A(4,3,13) 111.7091 -DE/DX = 0.0 ! ! A15 A(4,3,15) 106.0204 -DE/DX = 0.0 ! ! A16 A(11,3,13) 112.218 -DE/DX = 0.0 ! ! A17 A(11,3,15) 108.9402 -DE/DX = 0.0 ! ! A18 A(13,3,15) 110.4237 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.8999 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.2716 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.8294 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.2387 -DE/DX = 0.0 ! ! A23 A(3,4,8) 110.3499 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.1807 -DE/DX = 0.0 ! ! A25 A(2,9,10) 119.005 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.6532 -DE/DX = 0.0 ! ! A27 A(10,9,11) 126.3418 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.6542 -DE/DX = 0.0 ! ! A29 A(3,11,12) 119.0037 -DE/DX = 0.0 ! ! A30 A(9,11,12) 126.3421 -DE/DX = 0.0 ! ! A31 A(3,15,16) 112.0501 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.6768 -DE/DX = 0.0 ! ! A33 A(3,15,20) 111.6765 -DE/DX = 0.0 ! ! A34 A(16,15,17) 114.2501 -DE/DX = 0.0 ! ! A35 A(16,15,20) 103.8994 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.9566 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.6757 -DE/DX = 0.0 ! ! A38 A(2,17,18) 112.0434 -DE/DX = 0.0 ! ! A39 A(2,17,19) 111.6827 -DE/DX = 0.0 ! ! A40 A(15,17,18) 114.2528 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.9548 -DE/DX = 0.0 ! ! A42 A(18,17,19) 103.9009 -DE/DX = 0.0 ! ! A43 A(17,19,21) 108.8687 -DE/DX = 0.0 ! ! A44 A(15,20,21) 108.8678 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2692 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.2891 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.7447 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.2946 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.7394 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0346 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.764 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.1357 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 61.5307 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.3356 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -57.0361 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -177.3697 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -177.2903 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.3379 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -60.9956 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0175 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.4996 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -122.2192 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.4591 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0229 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 117.3041 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 122.2628 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -117.2552 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0261 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -122.3363 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.6635 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.7234 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -179.2769 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 123.3131 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -56.6872 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -61.4011 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 66.5816 -DE/DX = 0.0 ! ! D27 D(1,2,17,19) -177.3199 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 53.7579 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) -178.2595 -DE/DX = 0.0 ! ! D30 D(9,2,17,19) -62.1609 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 177.426 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) -54.5914 -DE/DX = 0.0 ! ! D33 D(14,2,17,19) 61.5072 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.7379 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.3666 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 177.2587 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.1082 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 57.0037 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.3711 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -61.5543 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 177.3412 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 60.9664 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.6602 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 122.3428 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 179.2829 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.714 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 56.6883 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -123.3087 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -66.5967 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 61.3884 -DE/DX = 0.0 ! ! D51 D(4,3,15,20) 177.3064 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) 178.2406 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -53.7744 -DE/DX = 0.0 ! ! D54 D(11,3,15,20) 62.1436 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) 54.5729 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -177.442 -DE/DX = 0.0 ! ! D57 D(13,3,15,20) -61.524 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0027 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 179.9994 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) -179.9975 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) -0.0009 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0113 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -126.7342 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 120.1199 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 126.7645 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.019 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -113.1269 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -120.0916 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 113.1629 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0171 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -103.888 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 135.1458 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 14.8773 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) 103.8602 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -14.906 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -135.1774 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 24.4534 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) 138.9837 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) -94.1379 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -24.441 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -138.9676 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 94.1538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C9H12O2|FP1615|21-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.0688321166,0.2247680935,0.0424406834|C,-0. 5220116957,0.3560237569,-0.0379105689|C,-1.6159437369,2.7194689138,-0. 0849485591|C,-2.7183448427,1.6280532535,0.0147779521|H,-2.4274650408,- 0.3797106824,-0.8095193296|H,-2.3604124666,-0.3244211836,0.9531658058| H,-3.3986700939,1.7178302189,-0.8506074351|H,-3.3389359463,1.790653271 8,0.9117184176|C,-0.2037756645,1.1749669201,-1.2713683875|H,0.43278127 67,0.750325179,-2.0309331159|C,-0.767145202,2.3920483065,-1.2955991395 |H,-0.6672777502,3.1268730334,-2.0782384748|H,-2.0502598291,3.73633401 35,-0.1407893564|H,-0.027172556,-0.6342549714,-0.0536854793|C,-0.74803 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 23:02:50 2018.