Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11824. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.04312 0.55042 1.69657 C 0.10263 1.66666 2.72717 C -1.23058 2.51197 0.71103 C -0.83672 1.05294 0.4978 H -0.56108 -0.32493 2.16505 H -0.22585 0.96385 -0.43649 C 0.8261 2.84699 2.08468 H 0.94802 3.66557 2.83904 C 0.03355 3.34925 0.88511 H -0.24712 4.42383 1.02823 H -1.81428 2.88204 -0.1716 H 0.68629 1.29657 3.60981 C -2.07815 2.61984 1.97569 H -2.38178 3.68637 2.13172 H -3.01455 2.01874 1.84994 C -1.28544 2.11647 3.17469 H -1.1862 2.92642 3.9416 H -1.81782 1.25853 3.65894 O 0.82682 3.26725 -0.30186 O 2.08064 2.50622 1.45372 C 1.76295 2.89419 0.14661 H 2.47873 3.65729 -0.0775 H 2.00857 2.0366 -0.44426 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(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,9) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.5229 estimate D2E/DX2 ! ! R14 R(7,20) 1.445 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,19) 1.43 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 1.103 estimate D2E/DX2 ! ! R23 R(20,21) 1.4 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) 109.474 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2554 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.0651 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4746 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4716 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A21 A(2,7,20) 114.3916 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.2543 estimate D2E/DX2 ! ! A23 A(8,7,20) 111.8393 estimate D2E/DX2 ! ! A24 A(9,7,20) 100.6993 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.4759 estimate D2E/DX2 ! ! A27 A(3,9,19) 109.4711 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.2576 estimate D2E/DX2 ! ! A29 A(7,9,19) 110.2551 estimate D2E/DX2 ! ! A30 A(10,9,19) 107.4672 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(9,19,21) 98.7842 estimate D2E/DX2 ! ! A44 A(7,20,21) 98.3553 estimate D2E/DX2 ! ! A45 A(19,21,20) 131.7534 estimate D2E/DX2 ! ! A46 A(19,21,22) 103.9679 estimate D2E/DX2 ! ! A47 A(19,21,23) 103.9679 estimate D2E/DX2 ! ! A48 A(20,21,22) 103.9679 estimate D2E/DX2 ! ! A49 A(20,21,23) 103.9679 estimate D2E/DX2 ! ! A50 A(22,21,23) 107.6009 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 179.2401 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 58.7508 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -61.7415 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 120.8001 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -118.4515 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -179.3055 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 59.4798 estimate D2E/DX2 ! ! D13 D(1,2,7,20) -52.8953 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -58.817 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D16 D(12,2,7,20) 67.5932 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 61.6732 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D19 D(16,2,7,20) -171.9167 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 61.6849 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.2968 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -61.7392 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(11,3,4,6) 58.7519 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 179.24 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 179.2366 estimate D2E/DX2 ! ! D37 D(4,3,9,19) 61.6739 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 58.7461 estimate D2E/DX2 ! ! D40 D(11,3,9,19) -58.8166 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -61.744 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -179.3067 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 59.4837 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.6822 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.2441 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5352 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 120.8031 estimate D2E/DX2 ! ! D55 D(2,7,9,19) -120.692 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -120.6921 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0593 estimate D2E/DX2 ! ! D58 D(8,7,9,19) 118.5642 estimate D2E/DX2 ! ! D59 D(20,7,9,3) 121.0619 estimate D2E/DX2 ! ! D60 D(20,7,9,10) -118.1867 estimate D2E/DX2 ! ! D61 D(20,7,9,19) 0.3182 estimate D2E/DX2 ! ! D62 D(2,7,20,21) 119.2129 estimate D2E/DX2 ! ! D63 D(8,7,20,21) -115.6151 estimate D2E/DX2 ! ! D64 D(9,7,20,21) 1.4675 estimate D2E/DX2 ! ! D65 D(3,9,19,21) -123.3978 estimate D2E/DX2 ! ! D66 D(7,9,19,21) -2.413 estimate D2E/DX2 ! ! D67 D(10,9,19,21) 117.7873 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.7941 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D77 D(9,19,21,20) 4.5893 estimate D2E/DX2 ! ! D78 D(9,19,21,22) -119.1521 estimate D2E/DX2 ! ! D79 D(9,19,21,23) 128.3307 estimate D2E/DX2 ! ! D80 D(7,20,21,19) -4.5032 estimate D2E/DX2 ! ! D81 D(7,20,21,22) 119.2382 estimate D2E/DX2 ! ! D82 D(7,20,21,23) -128.2446 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 -0.043118 0.550416 1.696569 2 6 0 0.102633 1.666659 2.727174 3 6 0 -1.230583 2.511972 0.711025 4 6 0 -0.836716 1.052937 0.497800 5 1 0 -0.561079 -0.324933 2.165048 6 1 0 -0.225848 0.963852 -0.436489 7 6 0 0.826102 2.846990 2.084677 8 1 0 0.948020 3.665566 2.839045 9 6 0 0.033552 3.349255 0.885112 10 1 0 -0.247123 4.423834 1.028234 11 1 0 -1.814278 2.882040 -0.171603 12 1 0 0.686295 1.296575 3.609806 13 6 0 -2.078146 2.619844 1.975688 14 1 0 -2.381775 3.686368 2.131722 15 1 0 -3.014552 2.018744 1.849943 16 6 0 -1.285439 2.116474 3.174692 17 1 0 -1.186201 2.926415 3.941604 18 1 0 -1.817824 1.258531 3.658940 19 8 0 0.826818 3.267249 -0.301861 20 8 0 2.080638 2.506222 1.453724 21 6 0 1.762947 2.894186 0.146606 22 1 0 2.478734 3.657289 -0.077496 23 1 0 2.008566 2.036602 -0.444258 --------------------------------------------------------------------- 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 1.119818 2.173232 3.257369 2.180417 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.922557 7 C 2.486046 1.526235 2.495819 2.915779 3.462922 8 H 3.462913 2.173206 3.256617 3.936056 4.319228 9 C 2.915105 2.495815 1.526232 2.486051 3.935921 10 H 3.935944 3.257413 2.173253 3.462936 4.893026 11 H 3.473261 3.681658 1.121018 2.179300 4.161144 12 H 2.179283 1.121010 3.681650 3.473255 2.504507 13 C 2.915781 2.495815 1.526228 2.486061 3.317991 14 H 3.936098 3.256696 2.173207 3.462928 4.405291 15 H 3.317970 3.257351 2.173236 2.739351 3.407586 16 C 2.486110 1.526220 2.495813 2.915169 2.739443 17 H 3.462974 2.173228 3.257357 3.935968 3.757419 18 H 2.738960 2.173226 3.256712 3.316270 2.513658 19 O 3.483058 3.501626 2.414390 2.882703 4.573365 20 O 2.897325 2.497808 3.393497 3.396583 3.937015 21 C 3.340286 3.304965 3.070159 3.204961 4.453979 22 H 4.377180 4.180268 3.961382 4.255094 5.488858 23 H 3.316820 3.718524 3.471706 3.154472 4.357568 6 7 8 9 10 6 H 0.000000 7 C 3.317994 0.000000 8 H 4.405263 1.119822 0.000000 9 C 2.739354 1.522945 2.180404 0.000000 10 H 3.757306 2.180440 2.298341 1.119814 0.000000 11 H 2.504540 3.473274 4.160313 2.179314 2.504538 12 H 4.161155 2.179301 2.504934 3.473259 4.161194 13 C 3.462935 2.915156 3.316112 2.486094 2.739469 14 H 4.319239 3.316209 3.404155 2.738884 2.513619 15 H 3.757318 3.935952 4.403671 3.462961 3.757436 16 C 3.935975 2.486039 2.738737 2.915761 3.318025 17 H 4.893019 2.739316 2.513340 3.317942 3.407617 18 H 4.403834 3.462925 3.757118 3.936095 4.405322 19 O 2.536113 2.423258 3.168381 1.430000 2.064024 20 O 3.357333 1.445021 2.132139 2.285735 3.045776 21 C 2.832224 2.153143 2.916909 1.934757 2.675346 22 H 3.833829 2.839502 3.293837 2.645830 3.039824 23 H 2.478600 2.906968 3.815542 2.718632 3.599340 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 O 2.672216 4.382287 3.747690 4.048834 4.576587 20 O 4.237133 2.838332 4.192952 4.665357 5.133769 21 C 3.591370 3.962991 4.263191 4.663363 5.147062 22 H 4.363464 4.730963 5.104607 5.339105 6.047813 23 H 3.924696 4.327987 4.785136 5.350934 5.522264 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 O 4.227568 4.709077 5.168851 0.000000 20 O 3.800540 4.127753 4.649485 2.287642 0.000000 21 C 4.366554 4.806300 5.275772 1.103012 1.400000 22 H 5.207671 5.488086 6.178625 1.712103 1.956546 23 H 4.894246 5.498553 5.664175 1.712103 1.956546 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.726905 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729934 0.752340 1.493736 2 6 0 -0.853038 1.251640 0.056749 3 6 0 -0.590148 -1.295412 0.073792 4 6 0 -0.574355 -0.762606 1.503913 5 1 0 -1.640386 1.052463 2.072525 6 1 0 0.388103 -1.050188 1.998850 7 6 0 0.400329 0.854205 -0.718175 8 1 0 0.322755 1.228432 -1.770761 9 6 0 0.557096 -0.660612 -0.707390 10 1 0 0.560421 -1.057530 -1.754495 11 1 0 -0.475090 -2.410485 0.081244 12 1 0 -0.968129 2.366702 0.049308 13 6 0 -1.912968 -0.914742 -0.585457 14 1 0 -1.937096 -1.313608 -1.631562 15 1 0 -2.759117 -1.388519 -0.025496 16 6 0 -2.069620 0.600100 -0.594998 17 1 0 -2.174395 0.972455 -1.645893 18 1 0 -2.995097 0.897674 -0.039175 19 8 0 1.802311 -1.025188 -0.106206 20 8 0 1.640177 1.256671 -0.094569 21 6 0 2.199827 -0.014081 0.084265 22 1 0 3.104440 0.019489 -0.486216 23 1 0 2.470557 -0.033738 1.119262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0938027 1.2057435 1.0806762 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.379375957336 1.421716890003 2.822752688369 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.612009130495 2.365256635903 0.107240363741 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.115217928639 -2.447974021688 0.139445810258 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.085374075536 -1.441116527102 2.841984338537 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -3.099880380271 1.988867086932 3.916503729769 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.733408655016 -1.984567593081 3.777278551231 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 0.756512394634 1.614214134677 -1.357154360513 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 0.609919422921 2.321400727159 -3.346253455664 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 1.052758573825 -1.248375105768 -1.336773681686 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.059042770825 -1.998441721938 -3.315515477207 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.897789559833 -4.555156576133 0.153529202070 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.829498899815 4.472418104207 0.093178995893 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -3.614985626220 -1.728611856577 -1.106353836607 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -3.660580108882 -2.482359611717 -3.083204842308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -5.213975802764 -2.623920334655 -0.048180751423 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -3.911014587648 1.134024441190 -1.124382439277 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -4.109011739499 1.837673046204 -3.110287079184 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -5.659913761556 1.696358148341 -0.074030413700 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.405874639382 -1.937325286832 -0.200700229126 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.099485150236 2.374763460158 -0.178709534753 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.157070357022 -0.026609598307 0.159237348800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 5.866540685039 0.036829128726 -0.918815953542 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 4.668676284227 -0.063755744629 2.115098215374 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 392.8724712803 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) = 0.178717682431 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0047 ********************************************************************** 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 -- -1.36444 -1.15678 -1.11070 -1.00024 -0.96692 Alpha occ. eigenvalues -- -0.92889 -0.87436 -0.82250 -0.77183 -0.75557 Alpha occ. eigenvalues -- -0.71471 -0.66778 -0.63783 -0.62576 -0.58587 Alpha occ. eigenvalues -- -0.57340 -0.55572 -0.51341 -0.50688 -0.50224 Alpha occ. eigenvalues -- -0.48868 -0.48208 -0.47489 -0.46674 -0.44532 Alpha occ. eigenvalues -- -0.43046 -0.40966 -0.39367 -0.33477 -0.32315 Alpha virt. eigenvalues -- -0.01607 0.06303 0.07953 0.11332 0.11677 Alpha virt. eigenvalues -- 0.12251 0.13008 0.13531 0.13603 0.15121 Alpha virt. eigenvalues -- 0.15257 0.16187 0.17265 0.17900 0.18196 Alpha virt. eigenvalues -- 0.18500 0.19189 0.19604 0.20299 0.20464 Alpha virt. eigenvalues -- 0.20946 0.21288 0.21428 0.21777 0.21822 Alpha virt. eigenvalues -- 0.22540 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36444 -1.15678 -1.11070 -1.00024 -0.96692 1 1 C 1S 0.01752 0.16834 -0.13503 -0.15755 -0.10235 2 1PX 0.00810 -0.00086 0.02459 0.04939 0.01069 3 1PY -0.00756 -0.03031 0.03162 -0.02633 -0.08980 4 1PZ -0.01092 -0.08972 0.05681 0.05727 0.07866 5 2 C 1S 0.02307 0.28888 -0.19633 -0.26596 -0.37101 6 1PX 0.01770 0.03738 0.05947 0.10726 -0.06765 7 1PY -0.01469 -0.08436 0.06546 0.01069 -0.03849 8 1PZ -0.00163 -0.02519 0.00701 -0.01374 0.04295 9 3 C 1S 0.04280 0.26526 -0.25567 0.18423 0.38408 10 1PX 0.03642 0.00189 0.02502 0.14964 -0.08728 11 1PY 0.01994 0.08940 -0.05219 -0.01616 -0.03162 12 1PZ -0.00241 -0.02575 0.01738 -0.04765 -0.00118 13 4 C 1S 0.02763 0.15879 -0.14728 0.00751 0.16990 14 1PX 0.01438 0.00132 0.00997 0.04335 0.00194 15 1PY 0.00365 0.03459 -0.01861 -0.06330 -0.07335 16 1PZ -0.01527 -0.08411 0.07335 -0.03371 -0.08371 17 5 H 1S 0.00260 0.05418 -0.05387 -0.08302 -0.04368 18 6 H 1S 0.02223 0.05169 -0.04518 0.02015 0.07245 19 7 C 1S 0.11258 0.37740 0.05265 0.09479 -0.34819 20 1PX 0.05998 0.02649 0.21856 0.07984 0.08599 21 1PY -0.06345 -0.05116 0.04400 -0.11505 -0.06552 22 1PZ 0.02851 0.07605 0.04261 -0.03939 -0.01050 23 8 H 1S 0.02849 0.12736 0.00333 0.03321 -0.16106 24 9 C 1S 0.21280 0.28186 -0.11883 0.42676 -0.01667 25 1PX 0.15602 -0.09869 0.07635 0.04448 -0.09751 26 1PY 0.03154 0.09634 0.08096 -0.07156 -0.12866 27 1PZ 0.07990 0.02352 -0.03332 0.02344 0.04548 28 10 H 1S 0.05612 0.09940 -0.05241 0.18195 -0.00043 29 11 H 1S 0.01409 0.07836 -0.08909 0.09595 0.18068 30 12 H 1S 0.00439 0.09072 -0.05920 -0.11786 -0.17874 31 13 C 1S 0.00608 0.21846 -0.24917 -0.14165 0.35673 32 1PX 0.00758 0.06653 -0.05249 0.06848 0.05425 33 1PY 0.00296 0.04744 -0.04513 -0.10292 -0.07689 34 1PZ 0.00170 0.02555 -0.02682 -0.00287 0.03793 35 14 H 1S 0.00276 0.08156 -0.09380 -0.04202 0.15476 36 15 H 1S 0.00098 0.07301 -0.09144 -0.06823 0.16436 37 16 C 1S 0.00647 0.22228 -0.24471 -0.34238 -0.04030 38 1PX 0.00682 0.07646 -0.05347 -0.02071 -0.07491 39 1PY -0.00176 -0.02980 0.03820 -0.01292 -0.16167 40 1PZ 0.00168 0.02779 -0.02764 -0.03643 -0.02255 41 17 H 1S 0.00242 0.08325 -0.08996 -0.13670 -0.03290 42 18 H 1S 0.00118 0.07568 -0.09163 -0.15657 -0.01408 43 19 O 1S 0.65609 -0.23414 -0.18579 0.07893 -0.08653 44 1PX 0.01090 -0.13167 0.03022 -0.33633 0.04814 45 1PY 0.31836 -0.01313 0.06326 -0.10626 0.03628 46 1PZ 0.00617 -0.04280 -0.00171 -0.15974 0.05718 47 20 O 1S 0.09201 0.39810 0.60437 -0.06217 0.11347 48 1PX -0.02061 -0.09399 -0.00040 -0.09529 0.18893 49 1PY -0.11803 -0.13139 -0.18518 0.03988 -0.07566 50 1PZ -0.01551 -0.04221 -0.02822 -0.05624 0.07829 51 21 C 1S 0.44700 0.01329 0.20864 -0.27962 0.18733 52 1PX -0.15755 -0.08619 -0.03518 -0.14736 0.06409 53 1PY -0.26282 0.23593 0.26147 0.00273 0.10240 54 1PZ -0.07522 -0.02098 -0.02028 -0.07504 0.05086 55 22 H 1S 0.13571 -0.00901 0.08725 -0.15544 0.09663 56 23 H 1S 0.13337 -0.00446 0.07600 -0.16754 0.11392 6 7 8 9 10 O O O O O Eigenvalues -- -0.92889 -0.87436 -0.82250 -0.77183 -0.75557 1 1 C 1S 0.43740 0.13869 0.11069 0.32800 -0.22375 2 1PX -0.00192 -0.04457 -0.06125 -0.04711 0.09810 3 1PY -0.11412 -0.00937 0.01547 -0.10889 -0.22876 4 1PZ -0.02937 0.01262 0.01480 0.11723 0.09593 5 2 C 1S 0.10807 -0.00834 0.00893 -0.24594 -0.24862 6 1PX 0.06558 -0.11379 -0.22047 0.05531 -0.03789 7 1PY -0.01921 0.02286 -0.02789 -0.10945 -0.09329 8 1PZ 0.19172 0.10012 0.06931 0.14121 -0.21954 9 3 C 1S 0.13052 -0.06852 -0.13867 -0.28761 -0.05188 10 1PX 0.07926 -0.04110 0.16941 -0.14361 0.09055 11 1PY 0.03509 -0.03340 0.04574 0.10448 0.07044 12 1PZ 0.19666 0.06894 -0.03829 0.00006 0.24600 13 4 C 1S 0.45463 0.07555 -0.04149 0.13265 0.37555 14 1PX 0.04305 -0.01811 0.00943 -0.05721 0.12222 15 1PY 0.10656 0.03845 0.06628 0.20645 -0.08025 16 1PZ -0.03660 0.02159 0.04764 0.12231 0.02623 17 5 H 1S 0.17461 0.08755 0.08725 0.19322 -0.15591 18 6 H 1S 0.20419 0.02542 -0.01273 0.02750 0.25581 19 7 C 1S -0.08482 -0.25163 -0.30866 0.11238 0.13471 20 1PX -0.02922 0.14640 -0.03240 0.13810 0.05844 21 1PY 0.01727 0.14829 -0.21493 -0.11337 -0.02493 22 1PZ 0.09672 0.11097 -0.02724 -0.10221 -0.08353 23 8 H 1S -0.08218 -0.14308 -0.15922 0.07336 0.09965 24 9 C 1S -0.08493 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55 22 H 1S -0.11535 56 23 H 1S -0.18290 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.23783 2 1PX 0.10298 0.95359 3 1PY 0.04680 -0.11824 0.90139 4 1PZ 0.11560 -0.01854 0.01829 0.98382 5 2 C 1S 0.20118 -0.03699 0.13251 -0.42570 1.10100 6 1PX 0.06068 0.14375 0.05156 -0.03434 -0.00830 7 1PY -0.13875 0.06130 0.02031 0.27001 0.04452 8 1PZ 0.40731 -0.05716 0.25984 -0.64202 0.01538 9 3 C 1S 0.00949 0.02255 0.01661 0.01121 -0.03815 10 1PX -0.00207 -0.01743 -0.01282 -0.00428 0.00700 11 1PY -0.01298 -0.01607 0.01235 -0.01829 -0.01838 12 1PZ 0.01291 0.02509 0.04388 0.01754 -0.00383 13 4 C 1S 0.15009 -0.14158 -0.54083 -0.06562 0.00884 14 1PX 0.13744 0.64092 0.38079 0.19173 -0.01791 15 1PY 0.54360 0.38860 -0.55730 0.10627 -0.01607 16 1PZ -0.09085 -0.25230 -0.12429 0.01597 0.01283 17 5 H 1S 0.57701 -0.51091 0.32255 0.50284 -0.01666 18 6 H 1S 0.01829 0.10745 0.07526 0.04366 0.02105 19 7 C 1S -0.00020 -0.00424 0.00695 -0.00208 0.21604 20 1PX 0.00739 0.00774 -0.00443 -0.02488 -0.32873 21 1PY 0.00168 -0.00313 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0.84969 21 1PY 0.93233 22 1PZ 1.01671 23 8 H 1S 0.86781 24 9 C 1S 1.12081 25 1PX 0.81590 26 1PY 0.99517 27 1PZ 1.03146 28 10 H 1S 0.85777 29 11 H 1S 0.85116 30 12 H 1S 0.84846 31 13 C 1S 1.09102 32 1PX 1.05244 33 1PY 1.00992 34 1PZ 1.11971 35 14 H 1S 0.86620 36 15 H 1S 0.85128 37 16 C 1S 1.09110 38 1PX 1.05517 39 1PY 1.00342 40 1PZ 1.11986 41 17 H 1S 0.86230 42 18 H 1S 0.85659 43 19 O 1S 1.68801 44 1PX 1.41116 45 1PY 1.46894 46 1PZ 1.82372 47 20 O 1S 1.86921 48 1PX 1.38203 49 1PY 1.36693 50 1PZ 1.83586 51 21 C 1S 1.00270 52 1PX 0.95272 53 1PY 0.76073 54 1PZ 1.09371 55 22 H 1S 0.90575 56 23 H 1S 0.88921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.076629 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.190771 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166975 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.147002 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854451 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.273083 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866198 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851284 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.269540 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862299 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856592 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.391834 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.454020 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.809856 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.905752 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.889212 Mulliken charges: 1 1 C -0.076629 2 C -0.190771 3 C -0.166975 4 C -0.147002 5 H 0.145549 6 H 0.161056 7 C 0.092983 8 H 0.132186 9 C 0.036665 10 H 0.142227 11 H 0.148837 12 H 0.151543 13 C -0.273083 14 H 0.133802 15 H 0.148716 16 C -0.269540 17 H 0.137701 18 H 0.143408 19 O -0.391834 20 O -0.454020 21 C 0.190144 22 H 0.094248 23 H 0.110788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068920 2 C -0.039229 3 C -0.018138 4 C 0.014054 7 C 0.225169 9 C 0.178892 13 C 0.009436 16 C 0.011568 19 O -0.391834 20 O -0.454020 21 C 0.395180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6807 Y= -0.6975 Z= -1.8396 Tot= 3.3251 N-N= 3.928724712803D+02 E-N=-7.076638335040D+02 KE=-3.795318556319D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.364439 -1.156693 2 O -1.156781 -1.100727 3 O -1.110699 -1.013463 4 O -1.000238 -0.966286 5 O -0.966921 -0.980915 6 O -0.928889 -0.965198 7 O -0.874364 -0.799437 8 O -0.822503 -0.760785 9 O -0.771835 -0.770393 10 O -0.755571 -0.782770 11 O -0.714706 -0.641198 12 O -0.667782 -0.605621 13 O -0.637831 -0.613978 14 O -0.625759 -0.620760 15 O -0.585870 -0.553531 16 O -0.573397 -0.584967 17 O -0.555721 -0.515667 18 O -0.513407 -0.454719 19 O -0.506875 -0.433559 20 O -0.502241 -0.456520 21 O -0.488678 -0.508657 22 O -0.482076 -0.480873 23 O -0.474888 -0.490095 24 O -0.466743 -0.441100 25 O -0.445325 -0.429056 26 O -0.430461 -0.438557 27 O -0.409665 -0.433092 28 O -0.393666 -0.330112 29 O -0.334766 -0.276724 30 O -0.323148 -0.371141 31 V -0.016066 -0.344298 32 V 0.063029 -0.169978 33 V 0.079534 -0.170653 34 V 0.113321 -0.197636 35 V 0.116766 -0.209077 36 V 0.122506 -0.159760 37 V 0.130075 -0.217004 38 V 0.135312 -0.205111 39 V 0.136030 -0.221269 40 V 0.151214 -0.215965 41 V 0.152569 -0.241275 42 V 0.161869 -0.223696 43 V 0.172648 -0.134046 44 V 0.178995 -0.230335 45 V 0.181965 -0.266448 46 V 0.185002 -0.228164 47 V 0.191893 -0.247259 48 V 0.196038 -0.238907 49 V 0.202986 -0.279297 50 V 0.204642 -0.249559 51 V 0.209455 -0.273074 52 V 0.212883 -0.268781 53 V 0.214281 -0.264455 54 V 0.217767 -0.272949 55 V 0.218218 -0.211584 56 V 0.225399 -0.258288 Total kinetic energy from orbitals=-3.795318556319D+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 -0.124300503 0.034831214 -0.045683679 2 6 0.021613516 -0.026515244 0.001339330 3 6 -0.016993343 -0.017309053 -0.021398395 4 6 0.115795096 0.001219736 0.065182957 5 1 0.036526556 -0.007818031 -0.014951183 6 1 -0.032810497 -0.021165214 0.000266190 7 6 0.006730547 0.006181663 0.029079245 8 1 0.009993094 -0.004209458 -0.003092443 9 6 -0.102279047 0.048575773 0.021913886 10 1 0.001315010 0.001325195 -0.004671085 11 1 0.001722776 -0.001573305 0.001053608 12 1 0.000467054 0.000511043 -0.003016244 13 6 -0.016734148 0.008838692 0.001940024 14 1 -0.001507262 -0.006996001 -0.000650504 15 1 0.004289674 0.005167575 0.000388294 16 6 -0.007911479 0.001895401 0.017444580 17 1 -0.002125033 -0.006273467 -0.002301010 18 1 0.002922397 0.006230446 -0.000477911 19 8 -0.457510512 0.164906321 -0.143222873 20 8 -0.017538588 -0.006801193 0.064373870 21 6 0.483938530 -0.158821345 0.055329555 22 1 0.059592969 0.029299967 0.000041314 23 1 0.034803192 -0.051500713 -0.018887527 ------------------------------------------------------------------- Cartesian Forces: Max 0.483938530 RMS 0.092448868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.504515549 RMS 0.047096486 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 --- 0.00501 0.00773 0.00862 0.02015 0.02132 Eigenvalues --- 0.02788 0.03150 0.03317 0.03392 0.03887 Eigenvalues --- 0.04536 0.04605 0.04686 0.05006 0.05072 Eigenvalues --- 0.05121 0.05254 0.05580 0.06243 0.06686 Eigenvalues --- 0.07165 0.07664 0.07900 0.07901 0.08109 Eigenvalues --- 0.08252 0.08302 0.09021 0.09631 0.10209 Eigenvalues --- 0.10498 0.11307 0.12658 0.14548 0.14637 Eigenvalues --- 0.16807 0.19069 0.22089 0.24173 0.25986 Eigenvalues --- 0.26269 0.27476 0.28024 0.29155 0.29774 Eigenvalues --- 0.29836 0.29924 0.31461 0.31462 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.37230 0.37230 0.37233 Eigenvalues --- 0.39249 0.42850 1.56049 RFO step: Lambda=-2.72644311D-01 EMin= 5.01121991D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.04072592 RMS(Int)= 0.00107188 Iteration 2 RMS(Cart)= 0.00093733 RMS(Int)= 0.00062656 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00062656 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.00444 0.00000 0.00001 -0.00010 2.88406 R2 2.87795 -0.07314 0.00000 -0.08577 -0.08599 2.79197 R3 2.11615 -0.01704 0.00000 -0.01656 -0.01656 2.09959 R4 2.88417 0.01836 0.00000 0.01672 0.01678 2.90094 R5 2.11840 -0.00230 0.00000 -0.00224 -0.00224 2.11616 R6 2.88414 0.01488 0.00000 0.01588 0.01603 2.90017 R7 2.88416 0.00677 0.00000 0.00245 0.00240 2.88656 R8 2.88416 0.00994 0.00000 0.01405 0.01399 2.89815 R9 2.11842 -0.00225 0.00000 -0.00219 -0.00219 2.11623 R10 2.88415 0.00732 0.00000 0.01275 0.01276 2.89691 R11 2.11615 -0.01644 0.00000 -0.01597 -0.01597 2.10018 R12 2.11616 -0.00407 0.00000 -0.00396 -0.00396 2.11220 R13 2.87795 0.08162 0.00000 0.03567 0.03371 2.91166 R14 2.73069 0.06118 0.00000 0.03158 0.03164 2.76233 R15 2.11614 0.00035 0.00000 0.00034 0.00034 2.11648 R16 2.70231 0.06585 0.00000 0.05323 0.05215 2.75446 R17 2.11617 -0.00634 0.00000 -0.00617 -0.00617 2.11000 R18 2.11615 -0.00640 0.00000 -0.00622 -0.00622 2.10992 R19 2.87796 0.00184 0.00000 0.01117 0.01140 2.88936 R20 2.11616 -0.00630 0.00000 -0.00612 -0.00612 2.11004 R21 2.11615 -0.00637 0.00000 -0.00619 -0.00619 2.10996 R22 2.08439 0.50452 0.00000 0.15801 0.15940 2.24379 R23 2.64562 0.01995 0.00000 0.04816 0.05013 2.69575 R24 2.02201 0.06075 0.00000 0.05387 0.05387 2.07587 R25 2.02201 0.05970 0.00000 0.05293 0.05293 2.07494 A1 1.91767 0.01211 0.00000 0.01487 0.01477 1.93244 A2 1.91068 0.00892 0.00000 0.01658 0.01618 1.92686 A3 1.92432 0.00018 0.00000 0.01329 0.01296 1.93728 A4 1.90352 0.00026 0.00000 0.00413 0.00420 1.90772 A5 1.91765 0.01260 0.00000 0.00789 0.00772 1.92537 A6 1.90361 -0.01454 0.00000 -0.01160 -0.01140 1.89220 A7 1.91767 -0.01308 0.00000 -0.00835 -0.00819 1.90948 A8 1.90352 0.01956 0.00000 0.00672 0.00638 1.90990 A9 1.91767 -0.00472 0.00000 0.00120 0.00133 1.91900 A10 1.90353 -0.00941 0.00000 -0.00539 -0.00524 1.89829 A11 1.91767 0.01054 0.00000 0.00529 0.00508 1.92274 A12 1.90355 -0.00622 0.00000 -0.00229 -0.00219 1.90136 A13 1.91768 -0.00497 0.00000 0.00036 0.00056 1.91825 A14 1.90358 0.01552 0.00000 0.00226 0.00184 1.90542 A15 1.91763 -0.00546 0.00000 -0.00032 -0.00014 1.91750 A16 1.91766 0.01561 0.00000 0.01628 0.01619 1.93385 A17 1.92433 0.00835 0.00000 0.01367 0.01298 1.93731 A18 1.91069 0.00685 0.00000 0.01493 0.01452 1.92522 A19 1.91064 0.01292 0.00000 0.00467 0.00439 1.91503 A20 1.91766 -0.02596 0.00000 -0.01369 -0.01353 1.90413 A21 1.99651 -0.02704 0.00000 -0.00730 -0.00630 1.99021 A22 1.92430 0.00138 0.00000 0.00818 0.00849 1.93279 A23 1.95196 -0.01962 0.00000 -0.01421 -0.01421 1.93776 A24 1.75753 0.06072 0.00000 0.02370 0.02244 1.77998 A25 1.91767 -0.00553 0.00000 -0.00349 -0.00307 1.91460 A26 1.91071 0.00859 0.00000 0.00504 0.00469 1.91540 A27 1.91063 -0.01345 0.00000 0.01091 0.01169 1.92232 A28 1.92436 0.00382 0.00000 0.01220 0.01238 1.93674 A29 1.92431 0.01164 0.00000 -0.02593 -0.02765 1.89666 A30 1.87566 -0.00513 0.00000 0.00160 0.00211 1.87777 A31 1.91065 0.00169 0.00000 0.00266 0.00278 1.91342 A32 1.91069 0.00119 0.00000 0.00123 0.00124 1.91193 A33 1.91766 -0.00369 0.00000 -0.00478 -0.00501 1.91265 A34 1.87565 -0.00206 0.00000 -0.00307 -0.00310 1.87255 A35 1.92434 0.00669 0.00000 0.00787 0.00792 1.93225 A36 1.92436 -0.00374 0.00000 -0.00382 -0.00373 1.92063 A37 1.91767 0.00238 0.00000 -0.00310 -0.00318 1.91449 A38 1.91068 0.00007 0.00000 0.00331 0.00329 1.91398 A39 1.91069 -0.00071 0.00000 -0.00014 -0.00009 1.91059 A40 1.92436 0.00443 0.00000 0.00652 0.00656 1.93092 A41 1.92433 -0.00505 0.00000 -0.00346 -0.00346 1.92088 A42 1.87561 -0.00121 0.00000 -0.00309 -0.00309 1.87251 A43 1.72411 0.02532 0.00000 0.07768 0.07692 1.80102 A44 1.71662 0.07012 0.00000 0.06040 0.06190 1.77852 A45 2.29953 -0.16835 0.00000 -0.13624 -0.13398 2.16555 A46 1.81458 0.07296 0.00000 0.07259 0.07103 1.88561 A47 1.81458 0.07038 0.00000 0.07008 0.06853 1.88311 A48 1.81458 0.02448 0.00000 0.00708 0.00738 1.82196 A49 1.81458 0.02583 0.00000 0.00876 0.00894 1.82352 A50 1.87799 -0.00979 0.00000 -0.01053 -0.01267 1.86532 D1 -1.03920 -0.00888 0.00000 0.01005 0.01059 -1.02862 D2 3.14105 -0.00072 0.00000 0.01289 0.01326 -3.12888 D3 1.03806 0.00640 0.00000 0.01380 0.01404 1.05210 D4 3.12833 -0.02245 0.00000 -0.02636 -0.02625 3.10208 D5 1.02539 -0.01429 0.00000 -0.02352 -0.02358 1.00182 D6 -1.07759 -0.00716 0.00000 -0.02261 -0.02280 -1.10039 D7 0.00091 -0.01368 0.00000 -0.02031 -0.02056 -0.01965 D8 2.10837 0.01024 0.00000 0.01750 0.01736 2.12573 D9 2.10836 0.00533 0.00000 0.01839 0.01846 2.12682 D10 -2.06737 0.02925 0.00000 0.05620 0.05638 -2.01099 D11 -3.12947 -0.00576 0.00000 -0.00469 -0.00458 -3.13405 D12 1.03812 0.00073 0.00000 -0.00913 -0.00927 1.02885 D13 -0.92320 -0.04239 0.00000 -0.02557 -0.02481 -0.94801 D14 -1.02655 0.00184 0.00000 0.00244 0.00246 -1.02409 D15 3.14104 0.00833 0.00000 -0.00200 -0.00223 3.13881 D16 1.17972 -0.03479 0.00000 -0.01844 -0.01777 1.16195 D17 1.07640 0.00020 0.00000 0.00297 0.00301 1.07941 D18 -1.03920 0.00669 0.00000 -0.00147 -0.00168 -1.04088 D19 -3.00051 -0.03643 0.00000 -0.01791 -0.01722 -3.01773 D20 -1.03907 0.00784 0.00000 0.00993 0.00996 -1.02911 D21 3.12841 0.00081 0.00000 0.00172 0.00175 3.13016 D22 1.07660 0.00264 0.00000 0.00361 0.00363 1.08023 D23 1.03819 0.01110 0.00000 0.01207 0.01204 1.05023 D24 -1.07751 0.00407 0.00000 0.00385 0.00383 -1.07368 D25 -3.12932 0.00591 0.00000 0.00574 0.00571 -3.12361 D26 3.14114 0.00433 0.00000 0.00674 0.00678 -3.13526 D27 1.02544 -0.00270 0.00000 -0.00148 -0.00143 1.02401 D28 -1.02637 -0.00086 0.00000 0.00041 0.00045 -1.02592 D29 1.03811 0.01847 0.00000 0.01281 0.01244 1.05055 D30 -1.07755 -0.00609 0.00000 -0.02391 -0.02426 -1.10181 D31 3.14108 0.01298 0.00000 0.01315 0.01297 -3.12914 D32 1.02541 -0.01159 0.00000 -0.02357 -0.02373 1.00168 D33 -1.03919 0.00887 0.00000 0.01459 0.01455 -1.02464 D34 3.12833 -0.01569 0.00000 -0.02214 -0.02215 3.10618 D35 -1.03920 0.00971 0.00000 0.01776 0.01809 -1.02111 D36 3.12827 0.00300 0.00000 0.00167 0.00168 3.12994 D37 1.07641 0.01205 0.00000 -0.00958 -0.01063 1.06578 D38 3.14103 0.00568 0.00000 0.01440 0.01478 -3.12737 D39 1.02531 -0.00103 0.00000 -0.00170 -0.00163 1.02368 D40 -1.02654 0.00802 0.00000 -0.01294 -0.01394 -1.04049 D41 1.03808 0.00577 0.00000 0.01316 0.01346 1.05154 D42 -1.07764 -0.00094 0.00000 -0.00294 -0.00296 -1.08060 D43 -3.12949 0.00811 0.00000 -0.01418 -0.01527 3.13842 D44 -3.12936 -0.00542 0.00000 -0.00639 -0.00637 -3.13573 D45 -1.07751 -0.00624 0.00000 -0.00784 -0.00778 -1.08529 D46 1.03819 -0.01244 0.00000 -0.01481 -0.01475 1.02343 D47 1.07656 0.00051 0.00000 0.00014 0.00017 1.07673 D48 3.12840 -0.00031 0.00000 -0.00130 -0.00123 3.12717 D49 -1.03909 -0.00651 0.00000 -0.00827 -0.00821 -1.04730 D50 -1.02642 0.00029 0.00000 -0.00152 -0.00158 -1.02800 D51 1.02542 -0.00053 0.00000 -0.00297 -0.00299 1.02243 D52 3.14112 -0.00673 0.00000 -0.00993 -0.00997 3.13115 D53 0.00090 -0.00616 0.00000 -0.00778 -0.00774 -0.00684 D54 2.10841 0.00341 0.00000 0.00405 0.00411 2.11252 D55 -2.10647 0.00667 0.00000 -0.00250 -0.00289 -2.10937 D56 -2.10647 -0.00637 0.00000 -0.01001 -0.00984 -2.11631 D57 0.00104 0.00319 0.00000 0.00182 0.00202 0.00305 D58 2.06934 0.00646 0.00000 -0.00473 -0.00499 2.06435 D59 2.11293 -0.01612 0.00000 -0.00948 -0.00907 2.10386 D60 -2.06275 -0.00655 0.00000 0.00235 0.00279 -2.05996 D61 0.00555 -0.00328 0.00000 -0.00420 -0.00422 0.00134 D62 2.08066 0.00664 0.00000 0.00344 0.00335 2.08401 D63 -2.01786 -0.01406 0.00000 -0.00799 -0.00737 -2.02523 D64 0.02561 0.01255 0.00000 0.00849 0.00861 0.03423 D65 -2.15370 0.00697 0.00000 0.01191 0.01230 -2.14140 D66 -0.04211 -0.00115 0.00000 -0.00184 -0.00154 -0.04365 D67 2.05578 0.00709 0.00000 -0.00108 -0.00116 2.05461 D68 0.00078 -0.00019 0.00000 -0.00148 -0.00141 -0.00063 D69 2.10825 0.00426 0.00000 0.00482 0.00485 2.11310 D70 -2.10668 0.00238 0.00000 0.00291 0.00294 -2.10374 D71 -2.10662 -0.00419 0.00000 -0.00675 -0.00668 -2.11331 D72 0.00085 0.00026 0.00000 -0.00045 -0.00043 0.00042 D73 2.06910 -0.00162 0.00000 -0.00236 -0.00234 2.06676 D74 2.10826 -0.00348 0.00000 -0.00548 -0.00544 2.10282 D75 -2.06745 0.00097 0.00000 0.00082 0.00081 -2.06664 D76 0.00080 -0.00091 0.00000 -0.00109 -0.00110 -0.00030 D77 0.08010 -0.00018 0.00000 -0.00022 -0.00019 0.07991 D78 -2.07960 0.02064 0.00000 0.02039 0.02319 -2.05641 D79 2.23979 -0.02202 0.00000 -0.02120 -0.02383 2.21597 D80 -0.07860 -0.00217 0.00000 -0.00169 -0.00167 -0.08026 D81 2.08110 -0.00493 0.00000 0.00211 0.00323 2.08433 D82 -2.23829 0.00308 0.00000 -0.00353 -0.00453 -2.24282 Item Value Threshold Converged? Maximum Force 0.504516 0.000450 NO RMS Force 0.047096 0.000300 NO Maximum Displacement 0.269030 0.001800 NO RMS Displacement 0.041120 0.001200 NO Predicted change in Energy=-1.249805D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076250 0.566817 1.682984 2 6 0 0.092660 1.670578 2.723369 3 6 0 -1.263734 2.512466 0.722074 4 6 0 -0.845326 1.057248 0.520724 5 1 0 -0.564402 -0.321993 2.137044 6 1 0 -0.259930 0.950585 -0.417928 7 6 0 0.819196 2.862752 2.085063 8 1 0 0.953664 3.672631 2.843568 9 6 0 -0.002909 3.370291 0.884827 10 1 0 -0.290826 4.443969 1.021578 11 1 0 -1.856520 2.869095 -0.158556 12 1 0 0.687491 1.295627 3.594917 13 6 0 -2.110362 2.615071 1.995935 14 1 0 -2.427886 3.674241 2.151017 15 1 0 -3.037708 2.004483 1.878309 16 6 0 -1.300377 2.112826 3.191538 17 1 0 -1.200703 2.913389 3.963500 18 1 0 -1.822235 1.250995 3.672769 19 8 0 0.820781 3.284500 -0.314659 20 8 0 2.092527 2.516540 1.456162 21 6 0 1.861775 2.890833 0.099090 22 1 0 2.621099 3.657838 -0.105467 23 1 0 2.141596 2.002306 -0.482152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526178 0.000000 3 C 2.473664 2.560032 0.000000 4 C 1.477446 2.471363 1.527503 0.000000 5 H 1.111056 2.178496 3.244281 2.143295 0.000000 6 H 2.143559 3.241983 2.178691 1.111366 2.870547 7 C 2.496960 1.535112 2.513770 2.911638 3.472700 8 H 3.471852 2.182657 3.280789 3.933471 4.331364 9 C 2.915801 2.505672 1.533634 2.488454 3.939071 10 H 3.939011 3.276408 2.183336 3.468170 4.902397 11 H 3.443997 3.679842 1.119861 2.183283 4.137921 12 H 2.184022 1.119825 3.679838 3.443402 2.511837 13 C 2.903599 2.504902 1.532980 2.490656 3.322084 14 H 3.924962 3.270384 2.178727 3.465689 4.409382 15 H 3.297767 3.259574 2.177593 2.747149 3.405389 16 C 2.482814 1.534705 2.501861 2.907673 2.753536 17 H 3.459992 2.180664 3.266735 3.927372 3.769419 18 H 2.734192 2.178126 3.257275 3.305643 2.532762 19 O 3.490135 3.516322 2.452764 2.904209 4.575628 20 O 2.925143 2.514147 3.435606 3.411094 3.947169 21 C 3.415511 3.391995 3.209373 3.296696 4.512410 22 H 4.475339 4.283050 4.133839 4.378502 5.569140 23 H 3.415741 3.818841 3.647834 3.289468 4.425492 6 7 8 9 10 6 H 0.000000 7 C 3.329543 0.000000 8 H 4.418110 1.117728 0.000000 9 C 2.760110 1.540785 2.200706 0.000000 10 H 3.778473 2.205311 2.337384 1.119992 0.000000 11 H 2.509393 3.491894 4.189934 2.185342 2.514824 12 H 4.137582 2.180112 2.507094 3.482164 4.182253 13 C 3.467180 2.941360 3.350398 2.499254 2.757707 14 H 4.326409 3.347597 3.451740 2.752478 2.536757 15 H 3.754924 3.956651 4.432323 3.473102 3.772325 16 C 3.932121 2.505847 2.763109 2.930112 3.340979 17 H 4.892296 2.758819 2.544010 3.334920 3.438815 18 H 4.389173 3.477892 3.775912 3.946388 4.423699 19 O 2.574055 2.436501 3.184761 1.457598 2.089394 20 O 3.390941 1.461763 2.135053 2.333702 3.095839 21 C 2.921216 2.243178 2.994668 2.079498 2.810144 22 H 3.965750 2.945748 3.387826 2.819359 3.219867 23 H 2.622512 3.013254 3.906608 2.887719 3.760266 11 12 13 14 15 11 H 0.000000 12 H 4.799620 0.000000 13 C 2.184215 3.482192 0.000000 14 H 2.511742 4.177108 1.116564 0.000000 15 H 2.508302 4.162491 1.116523 1.798428 0.000000 16 C 3.479134 2.186813 1.528984 2.189058 2.180511 17 H 4.174135 2.513620 2.188101 2.317319 2.923819 18 H 4.159144 2.511330 2.180710 2.924836 2.294604 19 O 2.713829 4.388413 3.791909 4.096986 4.619035 20 O 4.280955 2.835318 4.238554 4.717757 5.172980 21 C 3.727274 4.018014 4.410435 4.819266 5.287359 22 H 4.546867 4.797053 5.281095 5.530301 6.220212 23 H 4.103775 4.385922 4.959389 5.532550 5.691833 16 17 18 19 20 16 C 0.000000 17 H 1.116584 0.000000 18 H 1.116545 1.798439 0.000000 19 O 4.262106 4.746236 5.198101 0.000000 20 O 3.832273 4.158076 4.673362 2.311473 0.000000 21 C 4.490851 4.930816 5.388152 1.187363 1.426530 22 H 5.351194 5.631772 6.309610 1.850483 2.005152 23 H 5.035414 5.636032 5.791355 1.848412 2.005968 21 22 23 21 C 0.000000 22 H 1.098504 0.000000 23 H 1.098009 1.764256 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726617 0.735350 1.489382 2 6 0 -0.839862 1.257277 0.059702 3 6 0 -0.637201 -1.294650 0.078668 4 6 0 -0.593538 -0.736054 1.499699 5 1 0 -1.602585 1.060102 2.090766 6 1 0 0.344438 -1.047569 2.007925 7 6 0 0.408197 0.842792 -0.732208 8 1 0 0.336136 1.228423 -1.778827 9 6 0 0.523529 -0.693646 -0.723535 10 1 0 0.514254 -1.102131 -1.766336 11 1 0 -0.548549 -2.410798 0.099723 12 1 0 -0.927082 2.373700 0.059146 13 6 0 -1.963570 -0.889688 -0.574615 14 1 0 -2.010296 -1.297688 -1.612915 15 1 0 -2.812822 -1.336601 -0.003946 16 6 0 -2.084725 0.634442 -0.586606 17 1 0 -2.194392 1.012231 -1.631598 18 1 0 -2.994748 0.950707 -0.022241 19 8 0 1.796686 -1.062596 -0.117283 20 8 0 1.668482 1.245309 -0.110588 21 6 0 2.304996 -0.012921 0.105501 22 1 0 3.232997 0.046567 -0.479296 23 1 0 2.594055 0.003937 1.164644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0864489 1.1709669 1.0519986 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 389.8878404148 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.001068 -0.002017 0.006871 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.574531659807E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 -0.111327638 0.030494126 -0.032340219 2 6 0.019371895 -0.020252845 0.001548287 3 6 -0.010138651 -0.012745042 -0.019680303 4 6 0.103705038 0.007931037 0.051967564 5 1 0.035595362 -0.010572736 -0.012322045 6 1 -0.031428216 -0.020497757 -0.003551418 7 6 0.006640003 0.004443424 0.006950787 8 1 0.009430328 -0.004482844 -0.004276002 9 6 -0.052901218 0.029640323 0.009569804 10 1 0.003777434 -0.001669760 -0.006015658 11 1 0.001967970 -0.001651849 0.001178660 12 1 -0.000067402 0.000126541 -0.003032969 13 6 -0.010207458 0.007032413 0.001437951 14 1 -0.000831396 -0.005993737 -0.000232847 15 1 0.003376222 0.004328272 -0.000184636 16 6 -0.004228016 0.002990200 0.012145353 17 1 -0.001786739 -0.005129749 -0.002382273 18 1 0.002668374 0.005019155 -0.000124685 19 8 -0.267387230 0.089769208 -0.049840504 20 8 -0.028167909 0.002737026 0.038456689 21 6 0.293995744 -0.091953124 0.015429182 22 1 0.024315913 0.012880581 0.001783019 23 1 0.013627592 -0.022442864 -0.006483737 ------------------------------------------------------------------- Cartesian Forces: Max 0.293995744 RMS 0.056177703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.284119596 RMS 0.026637814 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= -1.21D-01 DEPred=-1.25D-01 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6452D-01 Trust test= 9.70D-01 RLast= 3.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07235761 RMS(Int)= 0.01063986 Iteration 2 RMS(Cart)= 0.01332711 RMS(Int)= 0.00364078 Iteration 3 RMS(Cart)= 0.00012264 RMS(Int)= 0.00363893 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00363893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88406 0.00278 -0.00021 0.00000 -0.00079 2.88327 R2 2.79197 -0.05996 -0.17197 0.00000 -0.17309 2.61888 R3 2.09959 -0.01222 -0.03311 0.00000 -0.03311 2.06648 R4 2.90094 0.00935 0.03355 0.00000 0.03387 2.93481 R5 2.11616 -0.00244 -0.00448 0.00000 -0.00448 2.11168 R6 2.90017 0.00815 0.03207 0.00000 0.03299 2.93316 R7 2.88656 0.00405 0.00481 0.00000 0.00453 2.89109 R8 2.89815 0.00307 0.02797 0.00000 0.02743 2.92558 R9 2.11623 -0.00249 -0.00437 0.00000 -0.00437 2.11186 R10 2.89691 0.00505 0.02552 0.00000 0.02557 2.92248 R11 2.10018 -0.01159 -0.03194 0.00000 -0.03194 2.06823 R12 2.11220 -0.00502 -0.00791 0.00000 -0.00791 2.10428 R13 2.91166 0.03724 0.06742 0.00000 0.05694 2.96860 R14 2.76233 0.01975 0.06327 0.00000 0.06349 2.82582 R15 2.11648 -0.00331 0.00067 0.00000 0.00067 2.11715 R16 2.75446 0.01755 0.10431 0.00000 0.09901 2.85347 R17 2.11000 -0.00548 -0.01233 0.00000 -0.01233 2.09767 R18 2.10992 -0.00515 -0.01245 0.00000 -0.01245 2.09748 R19 2.88936 0.00141 0.02281 0.00000 0.02428 2.91364 R20 2.11004 -0.00548 -0.01225 0.00000 -0.01225 2.09779 R21 2.10996 -0.00518 -0.01238 0.00000 -0.01238 2.09759 R22 2.24379 0.28412 0.31880 0.00000 0.32518 2.56897 R23 2.69575 0.01079 0.10027 0.00000 0.11029 2.80604 R24 2.07587 0.02547 0.10773 0.00000 0.10773 2.18360 R25 2.07494 0.02507 0.10586 0.00000 0.10586 2.18079 A1 1.93244 0.00901 0.02954 0.00000 0.02892 1.96136 A2 1.92686 0.00722 0.03236 0.00000 0.02993 1.95679 A3 1.93728 0.00479 0.02591 0.00000 0.02374 1.96101 A4 1.90772 -0.00015 0.00840 0.00000 0.00872 1.91644 A5 1.92537 0.00777 0.01544 0.00000 0.01451 1.93987 A6 1.89220 -0.00807 -0.02281 0.00000 -0.02172 1.87048 A7 1.90948 -0.00733 -0.01638 0.00000 -0.01549 1.89399 A8 1.90990 0.01005 0.01275 0.00000 0.01085 1.92075 A9 1.91900 -0.00216 0.00267 0.00000 0.00345 1.92246 A10 1.89829 -0.00582 -0.01048 0.00000 -0.00972 1.88857 A11 1.92274 0.00627 0.01015 0.00000 0.00897 1.93172 A12 1.90136 -0.00287 -0.00437 0.00000 -0.00385 1.89751 A13 1.91825 -0.00185 0.00113 0.00000 0.00228 1.92053 A14 1.90542 0.00738 0.00367 0.00000 0.00129 1.90670 A15 1.91750 -0.00311 -0.00027 0.00000 0.00079 1.91829 A16 1.93385 0.01070 0.03238 0.00000 0.03191 1.96575 A17 1.93731 0.00819 0.02596 0.00000 0.02193 1.95925 A18 1.92522 0.00560 0.02905 0.00000 0.02661 1.95182 A19 1.91503 0.00781 0.00878 0.00000 0.00737 1.92240 A20 1.90413 -0.01343 -0.02706 0.00000 -0.02640 1.87773 A21 1.99021 -0.01548 -0.01260 0.00000 -0.00675 1.98346 A22 1.93279 0.00248 0.01697 0.00000 0.01864 1.95143 A23 1.93776 -0.01280 -0.02842 0.00000 -0.02834 1.90941 A24 1.77998 0.03267 0.04488 0.00000 0.03773 1.81770 A25 1.91460 -0.00318 -0.00613 0.00000 -0.00369 1.91091 A26 1.91540 0.00657 0.00938 0.00000 0.00726 1.92266 A27 1.92232 -0.00766 0.02337 0.00000 0.02751 1.94983 A28 1.93674 0.00382 0.02477 0.00000 0.02572 1.96246 A29 1.89666 0.00336 -0.05530 0.00000 -0.06493 1.83173 A30 1.87777 -0.00304 0.00422 0.00000 0.00721 1.88497 A31 1.91342 0.00126 0.00555 0.00000 0.00623 1.91965 A32 1.91193 0.00075 0.00247 0.00000 0.00246 1.91439 A33 1.91265 -0.00268 -0.01003 0.00000 -0.01132 1.90132 A34 1.87255 -0.00156 -0.00620 0.00000 -0.00636 1.86619 A35 1.93225 0.00481 0.01584 0.00000 0.01609 1.94835 A36 1.92063 -0.00254 -0.00746 0.00000 -0.00696 1.91366 A37 1.91449 -0.00095 -0.00635 0.00000 -0.00676 1.90773 A38 1.91398 0.00126 0.00658 0.00000 0.00642 1.92040 A39 1.91059 -0.00018 -0.00019 0.00000 0.00009 1.91069 A40 1.93092 0.00364 0.01312 0.00000 0.01339 1.94431 A41 1.92088 -0.00238 -0.00692 0.00000 -0.00698 1.91389 A42 1.87251 -0.00140 -0.00618 0.00000 -0.00619 1.86632 A43 1.80102 0.01437 0.15383 0.00000 0.14823 1.94925 A44 1.77852 0.04540 0.12380 0.00000 0.13019 1.90871 A45 2.16555 -0.09613 -0.26797 0.00000 -0.25190 1.91365 A46 1.88561 0.03628 0.14206 0.00000 0.13038 2.01599 A47 1.88311 0.03497 0.13706 0.00000 0.12528 2.00839 A48 1.82196 0.01772 0.01476 0.00000 0.01794 1.83991 A49 1.82352 0.01805 0.01787 0.00000 0.02023 1.84374 A50 1.86532 -0.00330 -0.02534 0.00000 -0.03823 1.82709 D1 -1.02862 -0.00021 0.02117 0.00000 0.02415 -1.00447 D2 -3.12888 0.00410 0.02652 0.00000 0.02861 -3.10027 D3 1.05210 0.00709 0.02808 0.00000 0.02939 1.08149 D4 3.10208 -0.01759 -0.05250 0.00000 -0.05192 3.05016 D5 1.00182 -0.01329 -0.04716 0.00000 -0.04746 0.95435 D6 -1.10039 -0.01029 -0.04559 0.00000 -0.04668 -1.14707 D7 -0.01965 -0.01126 -0.04112 0.00000 -0.04256 -0.06221 D8 2.12573 0.00917 0.03472 0.00000 0.03379 2.15952 D9 2.12682 0.00766 0.03692 0.00000 0.03730 2.16412 D10 -2.01099 0.02809 0.11275 0.00000 0.11365 -1.89735 D11 -3.13405 -0.00291 -0.00915 0.00000 -0.00852 3.14061 D12 1.02885 -0.00237 -0.01854 0.00000 -0.01927 1.00958 D13 -0.94801 -0.02536 -0.04962 0.00000 -0.04516 -0.99317 D14 -1.02409 0.00200 0.00492 0.00000 0.00500 -1.01908 D15 3.13881 0.00255 -0.00446 0.00000 -0.00574 3.13306 D16 1.16195 -0.02045 -0.03554 0.00000 -0.03164 1.13032 D17 1.07941 0.00103 0.00602 0.00000 0.00626 1.08567 D18 -1.04088 0.00158 -0.00336 0.00000 -0.00449 -1.04536 D19 -3.01773 -0.02142 -0.03444 0.00000 -0.03038 -3.04811 D20 -1.02911 0.00618 0.01992 0.00000 0.02012 -1.00899 D21 3.13016 0.00146 0.00350 0.00000 0.00372 3.13388 D22 1.08023 0.00254 0.00726 0.00000 0.00742 1.08765 D23 1.05023 0.00705 0.02408 0.00000 0.02397 1.07420 D24 -1.07368 0.00233 0.00766 0.00000 0.00756 -1.06612 D25 -3.12361 0.00341 0.01142 0.00000 0.01127 -3.11234 D26 -3.13526 0.00298 0.01355 0.00000 0.01381 -3.12146 D27 1.02401 -0.00174 -0.00287 0.00000 -0.00260 1.02141 D28 -1.02592 -0.00066 0.00089 0.00000 0.00111 -1.02482 D29 1.05055 0.01177 0.02488 0.00000 0.02275 1.07330 D30 -1.10181 -0.00997 -0.04852 0.00000 -0.05054 -1.15235 D31 -3.12914 0.00969 0.02593 0.00000 0.02488 -3.10426 D32 1.00168 -0.01206 -0.04747 0.00000 -0.04840 0.95327 D33 -1.02464 0.00791 0.02910 0.00000 0.02895 -0.99569 D34 3.10618 -0.01384 -0.04430 0.00000 -0.04433 3.06185 D35 -1.02111 0.00812 0.03618 0.00000 0.03808 -0.98302 D36 3.12994 0.00117 0.00335 0.00000 0.00350 3.13344 D37 1.06578 0.00553 -0.02127 0.00000 -0.02740 1.03837 D38 -3.12737 0.00518 0.02956 0.00000 0.03177 -3.09560 D39 1.02368 -0.00176 -0.00327 0.00000 -0.00282 1.02086 D40 -1.04049 0.00259 -0.02789 0.00000 -0.03372 -1.07420 D41 1.05154 0.00553 0.02691 0.00000 0.02857 1.08011 D42 -1.08060 -0.00142 -0.00592 0.00000 -0.00602 -1.08661 D43 3.13842 0.00294 -0.03054 0.00000 -0.03692 3.10151 D44 -3.13573 -0.00412 -0.01274 0.00000 -0.01261 3.13485 D45 -1.08529 -0.00484 -0.01555 0.00000 -0.01522 -1.10051 D46 1.02343 -0.00918 -0.02951 0.00000 -0.02925 0.99418 D47 1.07673 0.00029 0.00035 0.00000 0.00059 1.07732 D48 3.12717 -0.00043 -0.00247 0.00000 -0.00202 3.12515 D49 -1.04730 -0.00476 -0.01643 0.00000 -0.01605 -1.06335 D50 -1.02800 -0.00013 -0.00316 0.00000 -0.00352 -1.03152 D51 1.02243 -0.00085 -0.00598 0.00000 -0.00612 1.01631 D52 3.13115 -0.00518 -0.01994 0.00000 -0.02016 3.11100 D53 -0.00684 -0.00424 -0.01548 0.00000 -0.01525 -0.02209 D54 2.11252 0.00437 0.00822 0.00000 0.00863 2.12115 D55 -2.10937 0.00496 -0.00579 0.00000 -0.00798 -2.11735 D56 -2.11631 -0.00679 -0.01968 0.00000 -0.01871 -2.13502 D57 0.00305 0.00182 0.00403 0.00000 0.00517 0.00822 D58 2.06435 0.00241 -0.00998 0.00000 -0.01144 2.05291 D59 2.10386 -0.01083 -0.01813 0.00000 -0.01560 2.08826 D60 -2.05996 -0.00222 0.00558 0.00000 0.00828 -2.05168 D61 0.00134 -0.00163 -0.00843 0.00000 -0.00833 -0.00699 D62 2.08401 0.00409 0.00670 0.00000 0.00606 2.09007 D63 -2.02523 -0.00773 -0.01474 0.00000 -0.01139 -2.03663 D64 0.03423 0.00736 0.01723 0.00000 0.01773 0.05196 D65 -2.14140 0.00586 0.02460 0.00000 0.02716 -2.11424 D66 -0.04365 -0.00057 -0.00308 0.00000 -0.00140 -0.04505 D67 2.05461 0.00414 -0.00233 0.00000 -0.00272 2.05189 D68 -0.00063 -0.00053 -0.00281 0.00000 -0.00234 -0.00296 D69 2.11310 0.00277 0.00969 0.00000 0.00991 2.12301 D70 -2.10374 0.00180 0.00588 0.00000 0.00610 -2.09764 D71 -2.11331 -0.00344 -0.01337 0.00000 -0.01297 -2.12628 D72 0.00042 -0.00014 -0.00086 0.00000 -0.00073 -0.00031 D73 2.06676 -0.00111 -0.00468 0.00000 -0.00453 2.06223 D74 2.10282 -0.00290 -0.01088 0.00000 -0.01065 2.09217 D75 -2.06664 0.00040 0.00162 0.00000 0.00160 -2.06505 D76 -0.00030 -0.00057 -0.00219 0.00000 -0.00221 -0.00250 D77 0.07991 0.00002 -0.00038 0.00000 -0.00029 0.07962 D78 -2.05641 0.01600 0.04638 0.00000 0.06103 -1.99538 D79 2.21597 -0.01655 -0.04766 0.00000 -0.06147 2.15449 D80 -0.08026 -0.00125 -0.00333 0.00000 -0.00346 -0.08372 D81 2.08433 -0.00550 0.00646 0.00000 0.01261 2.09695 D82 -2.24282 0.00453 -0.00905 0.00000 -0.01476 -2.25758 Item Value Threshold Converged? Maximum Force 0.284120 0.000450 NO RMS Force 0.026638 0.000300 NO Maximum Displacement 0.548677 0.001800 NO RMS Displacement 0.083898 0.001200 NO Predicted change in Energy=-4.911856D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145424 0.599166 1.655580 2 6 0 0.071958 1.677711 2.712667 3 6 0 -1.331981 2.511106 0.744907 4 6 0 -0.866307 1.064657 0.567356 5 1 0 -0.575017 -0.312540 2.079909 6 1 0 -0.330461 0.922520 -0.376314 7 6 0 0.802389 2.893986 2.080953 8 1 0 0.963110 3.685371 2.847666 9 6 0 -0.078675 3.408833 0.886618 10 1 0 -0.382928 4.479960 1.010284 11 1 0 -1.941385 2.839993 -0.132230 12 1 0 0.690769 1.292940 3.559856 13 6 0 -2.175651 2.605779 2.037559 14 1 0 -2.519242 3.650123 2.190772 15 1 0 -3.085317 1.977773 1.937180 16 6 0 -1.329136 2.105885 3.225318 17 1 0 -1.225597 2.887841 4.006441 18 1 0 -1.830190 1.237470 3.701646 19 8 0 0.815920 3.314885 -0.326209 20 8 0 2.110400 2.544487 1.446082 21 6 0 2.064014 2.887636 0.002126 22 1 0 2.911446 3.656621 -0.158285 23 1 0 2.418926 1.940885 -0.554178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525762 0.000000 3 C 2.427500 2.556887 0.000000 4 C 1.385852 2.420441 1.529899 0.000000 5 H 1.093533 2.186335 3.213752 2.066238 0.000000 6 H 2.065766 3.205317 2.187186 1.094462 2.760111 7 C 2.519026 1.553035 2.546989 2.902063 3.489852 8 H 3.489209 2.200698 3.326851 3.926159 4.351848 9 C 2.913758 2.520700 1.548151 2.493482 3.939406 10 H 3.941240 3.310231 2.201707 3.477662 4.914169 11 H 3.382757 3.673947 1.117546 2.190213 4.086439 12 H 2.192443 1.117454 3.674150 3.381073 2.523890 13 C 2.879970 2.523653 1.546509 2.500187 3.328725 14 H 3.902536 3.298045 2.190314 3.471644 4.415315 15 H 3.259268 3.264935 2.186354 2.763006 3.401104 16 C 2.476985 1.552162 2.513294 2.891907 2.780187 17 H 3.454180 2.195886 3.284943 3.909015 3.791731 18 H 2.726217 2.188620 3.257708 3.283704 2.570607 19 O 3.496684 3.531088 2.531172 2.948198 4.569718 20 O 2.986118 2.551624 3.513224 3.438435 3.971877 21 C 3.585055 3.574806 3.496610 3.497073 4.639267 22 H 4.688559 4.496792 4.487164 4.638561 5.737524 23 H 3.641308 4.031103 4.010246 3.580275 4.580396 6 7 8 9 10 6 H 0.000000 7 C 3.347864 0.000000 8 H 4.438549 1.113539 0.000000 9 C 2.800026 1.570916 2.237744 0.000000 10 H 3.818479 2.250916 2.412294 1.120347 0.000000 11 H 2.516218 3.525534 4.246238 2.198026 2.534486 12 H 4.083326 2.182422 2.510998 3.495032 4.220218 13 C 3.473451 2.992268 3.416666 2.523265 2.789571 14 H 4.338261 3.408377 3.543941 2.777662 2.577987 15 H 3.749005 3.996796 4.487163 3.491634 3.797760 16 C 3.920390 2.544421 2.809233 2.954800 3.381999 17 H 4.885928 2.796475 2.601778 3.364544 3.495982 18 H 4.356390 3.507302 3.811040 3.963206 4.455529 19 O 2.653321 2.443720 3.198814 1.509992 2.140292 20 O 3.451044 1.495360 2.140638 2.419119 3.186323 21 C 3.120642 2.431719 3.153644 2.375939 3.088592 22 H 4.246506 3.169214 3.582260 3.177112 3.591147 23 H 2.937317 3.235043 4.090865 3.235548 4.092044 11 12 13 14 15 11 H 0.000000 12 H 4.790940 0.000000 13 C 2.194930 3.501042 0.000000 14 H 2.527166 4.211279 1.110038 0.000000 15 H 2.516835 4.166640 1.109937 1.783678 0.000000 16 C 3.490973 2.202909 1.541834 2.207104 2.181715 17 H 4.200386 2.532905 2.204236 2.356108 2.927221 18 H 4.156807 2.525552 2.181925 2.928895 2.288391 19 O 2.804618 4.382399 3.878108 4.191764 4.704301 20 O 4.358366 2.837211 4.327104 4.817735 5.249553 21 C 4.007935 4.133558 4.711389 5.135931 5.575651 22 H 4.921131 4.933860 5.639553 5.916966 6.570439 23 H 4.471996 4.509061 5.316889 5.902689 6.041929 16 17 18 19 20 16 C 0.000000 17 H 1.110103 0.000000 18 H 1.109994 1.783860 0.000000 19 O 4.321607 4.808535 5.247968 0.000000 20 O 3.897237 4.219266 4.724840 2.325985 0.000000 21 C 4.744846 5.182285 5.619103 1.359442 1.484894 22 H 5.642348 5.920396 6.575293 2.129839 2.110097 23 H 5.325390 5.914264 6.054900 2.123552 2.112004 21 22 23 21 C 0.000000 22 H 1.155513 0.000000 23 H 1.154026 1.828403 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725853 0.702965 1.479514 2 6 0 -0.813513 1.265736 0.064044 3 6 0 -0.732820 -1.289712 0.093170 4 6 0 -0.634643 -0.679818 1.492807 5 1 0 -1.531107 1.072899 2.120239 6 1 0 0.252400 -1.031607 2.028759 7 6 0 0.423137 0.813598 -0.759477 8 1 0 0.364404 1.220546 -1.794327 9 6 0 0.450786 -0.757050 -0.750702 10 1 0 0.415286 -1.191185 -1.782905 11 1 0 -0.694450 -2.405384 0.145261 12 1 0 -0.843223 2.382737 0.075449 13 6 0 -2.063401 -0.838095 -0.552807 14 1 0 -2.153190 -1.263943 -1.573971 15 1 0 -2.917659 -1.230593 0.037234 16 6 0 -2.112043 0.702836 -0.573273 17 1 0 -2.227372 1.090766 -1.606975 18 1 0 -2.991289 1.056381 0.004673 19 8 0 1.782093 -1.119809 -0.137429 20 8 0 1.728825 1.205554 -0.144944 21 6 0 2.522890 -0.015349 0.144481 22 1 0 3.496959 0.099712 -0.466389 23 1 0 2.854653 0.083051 1.245401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0829609 1.1019610 0.9974664 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.5614929426 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.003081 -0.003684 0.013505 Ang= 1.64 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) = -0.241118381472E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9994 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 -0.072234080 0.013110471 0.014636320 2 6 0.015485583 -0.008376930 0.003963372 3 6 0.000699881 -0.003234930 -0.016439421 4 6 0.065918688 0.029766060 0.005343713 5 1 0.034101651 -0.017761413 -0.006218967 6 1 -0.029094970 -0.019584562 -0.013078997 7 6 0.004644884 0.000269070 -0.024713607 8 1 0.008560550 -0.004835227 -0.006200838 9 6 0.016032682 0.001813154 -0.000163497 10 1 0.007935085 -0.006364435 -0.008173986 11 1 0.002388250 -0.001648339 0.001531233 12 1 -0.001154853 -0.000538315 -0.002981405 13 6 0.002439541 0.003432866 0.000541206 14 1 0.000471892 -0.003913245 0.000571441 15 1 0.001601358 0.002531126 -0.001194781 16 6 0.002171182 0.005207966 0.001607376 17 1 -0.001181239 -0.002781445 -0.002481700 18 1 0.002218570 0.002546452 0.000488440 19 8 -0.053964563 0.015165306 0.011232637 20 8 -0.031010478 0.012081583 0.001742019 21 6 0.066094386 -0.025052321 0.024222153 22 1 -0.024533428 -0.007545021 0.005070847 23 1 -0.017590573 0.015712128 0.010696442 ------------------------------------------------------------------- Cartesian Forces: Max 0.072234080 RMS 0.019792740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039741615 RMS 0.007905262 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00502 0.00756 0.00836 0.01651 0.02130 Eigenvalues --- 0.02684 0.02757 0.03089 0.03361 0.03802 Eigenvalues --- 0.04462 0.04609 0.04650 0.05064 0.05130 Eigenvalues --- 0.05154 0.05238 0.05803 0.06594 0.07092 Eigenvalues --- 0.07594 0.07780 0.07801 0.07850 0.08162 Eigenvalues --- 0.08509 0.09029 0.09090 0.09682 0.10350 Eigenvalues --- 0.10733 0.11755 0.12758 0.12982 0.13116 Eigenvalues --- 0.17142 0.19053 0.22865 0.24597 0.25987 Eigenvalues --- 0.27380 0.27485 0.27820 0.29428 0.29805 Eigenvalues --- 0.29871 0.30350 0.31439 0.31461 0.31502 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31720 0.37008 0.37230 0.38238 Eigenvalues --- 0.40554 0.46959 0.84493 RFO step: Lambda=-5.24937320D-02 EMin= 5.02347762D-03 Quartic linear search produced a step of 0.00179. Iteration 1 RMS(Cart)= 0.04526247 RMS(Int)= 0.01007926 Iteration 2 RMS(Cart)= 0.00822696 RMS(Int)= 0.00235116 Iteration 3 RMS(Cart)= 0.00016461 RMS(Int)= 0.00234432 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00234432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88327 0.00055 0.00000 -0.00242 -0.00132 2.88195 R2 2.61888 -0.00464 -0.00031 -0.03955 -0.03759 2.58129 R3 2.06648 -0.00100 -0.00006 -0.00546 -0.00552 2.06096 R4 2.93481 -0.00538 0.00006 -0.00968 -0.01053 2.92428 R5 2.11168 -0.00271 -0.00001 -0.00759 -0.00760 2.10409 R6 2.93316 -0.00432 0.00006 -0.01103 -0.01074 2.92243 R7 2.89109 -0.00047 0.00001 -0.00585 -0.00534 2.88575 R8 2.92558 -0.00898 0.00005 -0.02486 -0.02456 2.90102 R9 2.11186 -0.00299 -0.00001 -0.00831 -0.00832 2.10354 R10 2.92248 -0.00020 0.00005 0.01015 0.00919 2.93167 R11 2.06823 -0.00042 -0.00006 -0.00383 -0.00388 2.06435 R12 2.10428 -0.00647 -0.00001 -0.01781 -0.01783 2.08646 R13 2.96860 -0.00732 0.00010 -0.02387 -0.02458 2.94402 R14 2.82582 -0.03857 0.00011 -0.08616 -0.08615 2.73967 R15 2.11715 -0.00914 0.00000 -0.02421 -0.02421 2.09294 R16 2.85347 -0.03974 0.00018 -0.07426 -0.07390 2.77957 R17 2.09767 -0.00375 -0.00002 -0.01096 -0.01098 2.08669 R18 2.09748 -0.00264 -0.00002 -0.00802 -0.00804 2.08943 R19 2.91364 -0.00073 0.00004 0.01044 0.00930 2.92295 R20 2.09779 -0.00382 -0.00002 -0.01113 -0.01115 2.08664 R21 2.09759 -0.00278 -0.00002 -0.00840 -0.00843 2.08916 R22 2.56897 0.02730 0.00058 0.04063 0.04118 2.61015 R23 2.80604 -0.02622 0.00020 -0.03901 -0.03903 2.76702 R24 2.18360 -0.02372 0.00019 -0.04618 -0.04598 2.13762 R25 2.18079 -0.02346 0.00019 -0.04571 -0.04553 2.13527 A1 1.96136 0.00037 0.00005 0.01441 0.01205 1.97341 A2 1.95679 0.00473 0.00005 0.08480 0.06862 2.02541 A3 1.96101 0.01206 0.00004 0.12690 0.11426 2.07528 A4 1.91644 -0.00033 0.00002 0.00230 0.00300 1.91944 A5 1.93987 0.00016 0.00003 0.00480 0.00417 1.94404 A6 1.87048 0.00193 -0.00004 -0.00311 -0.00332 1.86716 A7 1.89399 0.00058 -0.00003 0.00022 0.00035 1.89434 A8 1.92075 -0.00376 0.00002 -0.03153 -0.03139 1.88936 A9 1.92246 0.00134 0.00001 0.02678 0.02634 1.94880 A10 1.88857 0.00009 -0.00002 -0.00479 -0.00494 1.88363 A11 1.93172 -0.00042 0.00002 0.00144 0.00106 1.93277 A12 1.89751 0.00200 -0.00001 0.00783 0.00830 1.90581 A13 1.92053 0.00226 0.00000 0.02082 0.02041 1.94093 A14 1.90670 -0.00430 0.00000 -0.03225 -0.03198 1.87473 A15 1.91829 0.00030 0.00000 0.00608 0.00612 1.92441 A16 1.96575 0.00010 0.00006 0.01010 0.00880 1.97455 A17 1.95925 0.01190 0.00004 0.12328 0.11278 2.07202 A18 1.95182 0.00375 0.00005 0.07581 0.06154 2.01337 A19 1.92240 0.00255 0.00001 0.01756 0.01642 1.93882 A20 1.87773 0.00377 -0.00005 0.02915 0.02849 1.90621 A21 1.98346 -0.00818 -0.00001 -0.03944 -0.03986 1.94360 A22 1.95143 0.00028 0.00003 0.01438 0.01375 1.96518 A23 1.90941 -0.00412 -0.00005 -0.03965 -0.03995 1.86946 A24 1.81770 0.00594 0.00007 0.01953 0.02064 1.83835 A25 1.91091 -0.00050 -0.00001 -0.00644 -0.00647 1.90444 A26 1.92266 0.00589 0.00001 0.03731 0.03687 1.95954 A27 1.94983 -0.00815 0.00005 -0.02987 -0.02984 1.91998 A28 1.96246 -0.00002 0.00005 0.01766 0.01730 1.97976 A29 1.83173 0.00519 -0.00012 0.00288 0.00245 1.83418 A30 1.88497 -0.00280 0.00001 -0.02441 -0.02406 1.86091 A31 1.91965 -0.00054 0.00001 -0.00148 -0.00133 1.91832 A32 1.91439 -0.00097 0.00000 -0.00848 -0.00807 1.90631 A33 1.90132 0.00246 -0.00002 0.02024 0.01922 1.92054 A34 1.86619 -0.00006 -0.00001 -0.00503 -0.00524 1.86096 A35 1.94835 -0.00024 0.00003 -0.00329 -0.00313 1.94522 A36 1.91366 -0.00073 -0.00001 -0.00277 -0.00236 1.91131 A37 1.90773 -0.00264 -0.00001 -0.01342 -0.01312 1.89462 A38 1.92040 0.00221 0.00001 0.01150 0.01157 1.93197 A39 1.91069 -0.00062 0.00000 -0.00394 -0.00414 1.90655 A40 1.94431 0.00025 0.00002 0.00303 0.00290 1.94721 A41 1.91389 0.00188 -0.00001 0.00889 0.00883 1.92273 A42 1.86632 -0.00102 -0.00001 -0.00584 -0.00580 1.86052 A43 1.94925 -0.01327 0.00027 -0.01761 -0.01720 1.93206 A44 1.90871 -0.00018 0.00023 -0.00286 -0.00311 1.90560 A45 1.91365 0.00235 -0.00045 -0.00162 -0.00249 1.91115 A46 2.01599 -0.00776 0.00023 -0.03475 -0.03457 1.98142 A47 2.00839 -0.00721 0.00022 -0.03127 -0.03103 1.97736 A48 1.83991 0.00171 0.00003 0.00780 0.00766 1.84757 A49 1.84374 0.00159 0.00004 0.00773 0.00767 1.85141 A50 1.82709 0.01078 -0.00007 0.05933 0.05899 1.88608 D1 -1.00447 0.00893 0.00004 0.08569 0.08734 -0.91713 D2 -3.10027 0.00831 0.00005 0.08084 0.08224 -3.01803 D3 1.08149 0.00537 0.00005 0.04728 0.04954 1.13103 D4 3.05016 -0.01178 -0.00009 -0.17015 -0.17045 2.87971 D5 0.95435 -0.01239 -0.00009 -0.17500 -0.17556 0.77880 D6 -1.14707 -0.01534 -0.00008 -0.20856 -0.20825 -1.35532 D7 -0.06221 -0.00674 -0.00008 -0.06960 -0.07338 -0.13559 D8 2.15952 0.00841 0.00006 0.14538 0.14690 2.30642 D9 2.16412 0.01011 0.00007 0.16436 0.16629 2.33041 D10 -1.89735 0.02526 0.00020 0.37934 0.38658 -1.51077 D11 3.14061 0.00229 -0.00002 0.01599 0.01655 -3.12602 D12 1.00958 -0.00198 -0.00003 -0.03065 -0.03036 0.97922 D13 -0.99317 -0.00710 -0.00008 -0.05112 -0.05062 -1.04379 D14 -1.01908 0.00265 0.00001 0.02344 0.02376 -0.99533 D15 3.13306 -0.00162 -0.00001 -0.02320 -0.02315 3.10991 D16 1.13032 -0.00673 -0.00006 -0.04367 -0.04341 1.08690 D17 1.08567 0.00237 0.00001 0.03728 0.03720 1.12287 D18 -1.04536 -0.00189 -0.00001 -0.00936 -0.00971 -1.05508 D19 -3.04811 -0.00701 -0.00005 -0.02982 -0.02997 -3.07808 D20 -1.00899 0.00126 0.00004 0.01699 0.01619 -0.99280 D21 3.13388 0.00125 0.00001 0.01456 0.01377 -3.13554 D22 1.08765 0.00157 0.00001 0.01725 0.01652 1.10418 D23 1.07420 -0.00009 0.00004 0.00026 0.00083 1.07503 D24 -1.06612 -0.00011 0.00001 -0.00217 -0.00159 -1.06770 D25 -3.11234 0.00021 0.00002 0.00052 0.00117 -3.11117 D26 -3.12146 -0.00090 0.00002 -0.00249 -0.00248 -3.12394 D27 1.02141 -0.00091 0.00000 -0.00492 -0.00490 1.01651 D28 -1.02482 -0.00059 0.00000 -0.00223 -0.00214 -1.02696 D29 1.07330 0.00438 0.00004 0.04007 0.04211 1.11541 D30 -1.15235 -0.01503 -0.00009 -0.19932 -0.19882 -1.35117 D31 -3.10426 0.00696 0.00004 0.06350 0.06473 -3.03953 D32 0.95327 -0.01244 -0.00009 -0.17589 -0.17620 0.77707 D33 -0.99569 0.00836 0.00005 0.07692 0.07839 -0.91730 D34 3.06185 -0.01105 -0.00008 -0.16247 -0.16254 2.89931 D35 -0.98302 0.00101 0.00007 0.01705 0.01656 -0.96646 D36 3.13344 -0.00261 0.00001 -0.02608 -0.02697 3.10647 D37 1.03837 0.00229 -0.00005 -0.00087 -0.00121 1.03717 D38 -3.09560 0.00010 0.00006 0.00570 0.00594 -3.08966 D39 1.02086 -0.00352 -0.00001 -0.03743 -0.03759 0.98327 D40 -1.07420 0.00138 -0.00006 -0.01222 -0.01183 -1.08603 D41 1.08011 0.00104 0.00005 0.00561 0.00628 1.08639 D42 -1.08661 -0.00258 -0.00001 -0.03752 -0.03725 -1.12386 D43 3.10151 0.00232 -0.00007 -0.01231 -0.01148 3.09002 D44 3.13485 -0.00121 -0.00002 -0.01697 -0.01690 3.11794 D45 -1.10051 -0.00219 -0.00003 -0.02901 -0.02877 -1.12928 D46 0.99418 -0.00217 -0.00005 -0.02513 -0.02482 0.96936 D47 1.07732 -0.00002 0.00000 0.00261 0.00226 1.07958 D48 3.12515 -0.00100 0.00000 -0.00943 -0.00961 3.11554 D49 -1.06335 -0.00097 -0.00003 -0.00555 -0.00566 -1.06901 D50 -1.03152 -0.00029 -0.00001 -0.00652 -0.00643 -1.03795 D51 1.01631 -0.00127 -0.00001 -0.01855 -0.01830 0.99801 D52 3.11100 -0.00124 -0.00004 -0.01468 -0.01435 3.09664 D53 -0.02209 -0.00171 -0.00003 -0.01131 -0.01148 -0.03357 D54 2.12115 0.00546 0.00002 0.04402 0.04393 2.16508 D55 -2.11735 0.00522 -0.00001 0.02557 0.02539 -2.09196 D56 -2.13502 -0.00752 -0.00003 -0.06103 -0.06104 -2.19606 D57 0.00822 -0.00035 0.00001 -0.00570 -0.00563 0.00260 D58 2.05291 -0.00058 -0.00002 -0.02415 -0.02417 2.02874 D59 2.08826 -0.00625 -0.00003 -0.03261 -0.03262 2.05565 D60 -2.05168 0.00092 0.00001 0.02272 0.02279 -2.02888 D61 -0.00699 0.00068 -0.00001 0.00427 0.00426 -0.00274 D62 2.09007 0.00387 0.00001 0.02266 0.02160 2.11167 D63 -2.03663 -0.00178 -0.00002 -0.01265 -0.01183 -2.04846 D64 0.05196 -0.00021 0.00003 -0.00459 -0.00456 0.04740 D65 -2.11424 0.00187 0.00005 0.02048 0.02039 -2.09385 D66 -0.04505 0.00013 0.00000 -0.00105 -0.00096 -0.04601 D67 2.05189 0.00148 0.00000 0.00888 0.00845 2.06035 D68 -0.00296 -0.00113 0.00000 -0.00984 -0.01019 -0.01315 D69 2.12301 0.00002 0.00002 -0.00248 -0.00266 2.12034 D70 -2.09764 0.00011 0.00001 -0.00219 -0.00240 -2.10004 D71 -2.12628 -0.00195 -0.00002 -0.01956 -0.01961 -2.14589 D72 -0.00031 -0.00080 0.00000 -0.01220 -0.01209 -0.01240 D73 2.06223 -0.00072 -0.00001 -0.01191 -0.01183 2.05041 D74 2.09217 -0.00125 -0.00002 -0.00950 -0.00971 2.08246 D75 -2.06505 -0.00010 0.00000 -0.00214 -0.00218 -2.06723 D76 -0.00250 -0.00002 0.00000 -0.00185 -0.00193 -0.00443 D77 0.07962 -0.00026 0.00000 -0.00215 -0.00218 0.07744 D78 -1.99538 0.00098 0.00011 0.01227 0.01234 -1.98304 D79 2.15449 -0.00128 -0.00011 -0.01419 -0.01431 2.14019 D80 -0.08372 0.00035 -0.00001 0.00478 0.00484 -0.07888 D81 2.09695 -0.00660 0.00002 -0.03341 -0.03361 2.06333 D82 -2.25758 0.00672 -0.00003 0.03882 0.03904 -2.21853 Item Value Threshold Converged? Maximum Force 0.039742 0.000450 NO RMS Force 0.007905 0.000300 NO Maximum Displacement 0.294043 0.001800 NO RMS Displacement 0.048696 0.001200 NO Predicted change in Energy=-4.115856D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169117 0.610105 1.649330 2 6 0 0.075665 1.677751 2.710474 3 6 0 -1.316349 2.523308 0.721798 4 6 0 -0.822258 1.088715 0.549247 5 1 0 -0.419417 -0.384694 2.019688 6 1 0 -0.430991 0.844583 -0.441037 7 6 0 0.774792 2.903625 2.075579 8 1 0 0.975325 3.682472 2.832040 9 6 0 -0.088248 3.428994 0.889735 10 1 0 -0.364415 4.497272 0.985404 11 1 0 -1.931042 2.836287 -0.151866 12 1 0 0.717378 1.291652 3.534409 13 6 0 -2.148484 2.622629 2.027339 14 1 0 -2.491615 3.661541 2.176480 15 1 0 -3.057152 2.000533 1.928096 16 6 0 -1.310825 2.125536 3.228873 17 1 0 -1.204731 2.907711 4.001020 18 1 0 -1.812393 1.268319 3.714483 19 8 0 0.780481 3.323216 -0.292479 20 8 0 2.049973 2.539545 1.489751 21 6 0 2.034992 2.867349 0.062753 22 1 0 2.853125 3.634054 -0.086872 23 1 0 2.336928 1.922582 -0.478543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525062 0.000000 3 C 2.415947 2.570506 0.000000 4 C 1.365958 2.413324 1.527074 0.000000 5 H 1.090614 2.230689 3.308395 2.120239 0.000000 6 H 2.119715 3.298923 2.225794 1.092407 2.750713 7 C 2.516523 1.547462 2.519967 2.859048 3.498900 8 H 3.485397 2.200698 3.323936 3.894872 4.375735 9 C 2.920558 2.531563 1.535155 2.476209 3.991326 10 H 3.948291 3.334551 2.207305 3.466715 4.990627 11 H 3.362227 3.682671 1.113145 2.185170 4.168378 12 H 2.191782 1.113435 3.682907 3.364945 2.529194 13 C 2.847988 2.511236 1.551371 2.509287 3.468966 14 H 3.870807 3.288084 2.189275 3.471897 4.548693 15 H 3.217413 3.245126 2.181478 2.779818 3.557435 16 C 2.468803 1.546481 2.538440 2.914463 2.925405 17 H 3.447019 2.194932 3.303562 3.920430 3.922032 18 H 2.720011 2.177253 3.282868 3.321347 2.746847 19 O 3.468909 3.496005 2.462784 2.875808 4.531497 20 O 2.944922 2.476035 3.452845 3.352487 3.863922 21 C 3.531355 3.502075 3.432810 3.400602 4.519900 22 H 4.614392 4.400745 4.390013 4.515733 5.594413 23 H 3.539873 3.917025 3.892059 3.425221 4.377455 6 7 8 9 10 6 H 0.000000 7 C 3.467985 0.000000 8 H 4.554599 1.104106 0.000000 9 C 2.927048 1.557907 2.228898 0.000000 10 H 3.921900 2.241870 2.422574 1.107537 0.000000 11 H 2.510110 3.505364 4.250493 2.198209 2.550798 12 H 4.162066 2.174842 2.505170 3.494505 4.236001 13 C 3.493438 2.937146 3.395437 2.487759 2.789770 14 H 4.362662 3.354703 3.528437 2.736049 2.577224 15 H 3.720985 3.939686 4.461716 3.454431 3.791201 16 C 3.985372 2.507052 2.794282 2.943683 3.399114 17 H 4.958532 2.761495 2.592183 3.346396 3.510950 18 H 4.399565 3.471853 3.791861 3.952265 4.468853 19 O 2.762853 2.404950 3.151135 1.470887 2.078985 20 O 3.571558 1.449771 2.064677 2.392306 3.149021 21 C 3.229003 2.375055 3.075105 2.346804 3.043860 22 H 4.323425 3.086939 3.471099 3.106040 3.499641 23 H 2.970667 3.150595 3.988877 3.165903 4.008669 11 12 13 14 15 11 H 0.000000 12 H 4.794648 0.000000 13 C 2.200424 3.500846 0.000000 14 H 2.533078 4.214022 1.104228 0.000000 15 H 2.508556 4.162912 1.105681 1.772139 0.000000 16 C 3.509877 2.214119 1.546757 2.204792 2.181125 17 H 4.216526 2.554189 2.206209 2.356539 2.924287 18 H 4.173878 2.536280 2.189422 2.924775 2.297116 19 O 2.758483 4.333164 3.801475 4.113008 4.626864 20 O 4.316416 2.741108 4.233550 4.728266 5.154165 21 C 3.971957 4.033773 4.628278 5.058532 5.491885 22 H 4.850660 4.812686 5.523492 5.804289 6.454446 23 H 4.376887 4.373191 5.185405 5.778231 5.907122 16 17 18 19 20 16 C 0.000000 17 H 1.104203 0.000000 18 H 1.105535 1.771712 0.000000 19 O 4.267074 4.748457 5.196282 0.000000 20 O 3.806694 4.127363 4.635011 2.324241 0.000000 21 C 4.665736 5.099743 5.540253 1.381232 1.464242 22 H 5.532475 5.805570 6.466380 2.105884 2.080564 23 H 5.205019 5.794852 5.935182 2.102123 2.082587 21 22 23 21 C 0.000000 22 H 1.131179 0.000000 23 H 1.129935 1.830028 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733310 0.686849 1.476882 2 6 0 -0.804479 1.265717 0.067748 3 6 0 -0.694485 -1.302148 0.106049 4 6 0 -0.574248 -0.669745 1.490811 5 1 0 -1.386858 1.148616 2.217886 6 1 0 0.193068 -1.101666 2.137358 7 6 0 0.411912 0.789087 -0.761621 8 1 0 0.387031 1.210890 -1.781677 9 6 0 0.456070 -0.768192 -0.758714 10 1 0 0.458373 -1.210621 -1.774041 11 1 0 -0.663909 -2.412682 0.175858 12 1 0 -0.806292 2.379005 0.085773 13 6 0 -2.021960 -0.841543 -0.551525 14 1 0 -2.109536 -1.273002 -1.564192 15 1 0 -2.873712 -1.233883 0.034240 16 6 0 -2.087600 0.703408 -0.587242 17 1 0 -2.196795 1.081282 -1.619014 18 1 0 -2.970045 1.060446 -0.025084 19 8 0 1.748061 -1.113518 -0.146326 20 8 0 1.660713 1.209058 -0.156677 21 6 0 2.470297 0.027050 0.145703 22 1 0 3.414162 0.133479 -0.468592 23 1 0 2.751148 0.110925 1.236960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0724913 1.1388956 1.0298720 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 386.8317823819 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001767 -0.000974 -0.003171 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.654446964195E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9983 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 -0.049155243 0.005265826 0.011586085 2 6 0.006232714 -0.010322883 0.004120360 3 6 -0.003568792 -0.005579283 -0.009912119 4 6 0.045453725 0.019737204 0.000894368 5 1 0.028144161 -0.005385496 -0.007392058 6 1 -0.025760133 -0.013471280 -0.002355261 7 6 -0.000269944 0.001351504 -0.006760427 8 1 0.003940942 0.000256923 0.000121616 9 6 0.009418933 0.003282864 -0.000882917 10 1 0.002777190 -0.000615616 -0.003657457 11 1 0.001495133 -0.000508279 0.000589286 12 1 -0.001503873 -0.001185422 -0.001217933 13 6 0.000277879 -0.000365197 0.000890058 14 1 0.000083443 -0.001129370 0.000830873 15 1 -0.000173496 0.000905486 -0.000762898 16 6 -0.000660380 0.003172382 -0.001570662 17 1 -0.000754866 -0.000501879 -0.000993480 18 1 -0.000003694 0.000981191 0.000778921 19 8 -0.029245840 0.011321873 -0.000046260 20 8 -0.007860902 0.005240936 -0.004218060 21 6 0.047300975 -0.018494581 0.012970227 22 1 -0.014903547 -0.002936309 0.002003900 23 1 -0.011264387 0.008979405 0.004983836 ------------------------------------------------------------------- Cartesian Forces: Max 0.049155243 RMS 0.012957275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021799861 RMS 0.004185410 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= -4.13D-02 DEPred=-4.12D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-01 DXNew= 8.4853D-01 2.2067D+00 Trust test= 1.00D+00 RLast= 7.36D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.00736 0.00819 0.01098 0.02107 Eigenvalues --- 0.02646 0.02753 0.03137 0.03410 0.03768 Eigenvalues --- 0.04346 0.04588 0.04648 0.05033 0.05103 Eigenvalues --- 0.05112 0.05207 0.05796 0.06820 0.07282 Eigenvalues --- 0.07639 0.07771 0.07842 0.07975 0.08377 Eigenvalues --- 0.08683 0.08989 0.09301 0.10233 0.10526 Eigenvalues --- 0.10901 0.12135 0.12917 0.12932 0.13389 Eigenvalues --- 0.16945 0.18874 0.22661 0.24702 0.25865 Eigenvalues --- 0.27251 0.27403 0.27670 0.28719 0.29790 Eigenvalues --- 0.29897 0.30236 0.31071 0.31461 0.31477 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31599 0.32009 0.36176 0.37230 0.37403 Eigenvalues --- 0.39090 0.42781 0.82264 RFO step: Lambda=-2.25913358D-02 EMin= 5.00299762D-03 Quartic linear search produced a step of 1.39555. Iteration 1 RMS(Cart)= 0.04948189 RMS(Int)= 0.06789739 Iteration 2 RMS(Cart)= 0.03621443 RMS(Int)= 0.02276539 Iteration 3 RMS(Cart)= 0.01398433 RMS(Int)= 0.01039696 Iteration 4 RMS(Cart)= 0.00059690 RMS(Int)= 0.01037996 Iteration 5 RMS(Cart)= 0.00000608 RMS(Int)= 0.01037996 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.01037996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88195 -0.00139 -0.00185 -0.01296 -0.01042 2.87153 R2 2.58129 -0.00224 -0.05246 0.00751 -0.03385 2.54744 R3 2.06096 -0.00406 -0.00770 -0.02081 -0.02850 2.03246 R4 2.92428 0.00325 -0.01470 0.04234 0.02230 2.94657 R5 2.10409 -0.00136 -0.01060 0.00204 -0.00856 2.09553 R6 2.92243 0.00038 -0.01498 0.02276 0.00938 2.93180 R7 2.88575 -0.00127 -0.00745 -0.00817 -0.01191 2.87384 R8 2.90102 0.00318 -0.03427 0.06306 0.03080 2.93183 R9 2.10354 -0.00143 -0.01161 0.00263 -0.00897 2.09457 R10 2.93167 0.00131 0.01282 0.00292 0.01045 2.94211 R11 2.06435 -0.00408 -0.00542 -0.02323 -0.02865 2.03570 R12 2.08646 0.00098 -0.02488 0.03145 0.00657 2.09303 R13 2.94402 0.00017 -0.03431 0.03802 -0.00111 2.94291 R14 2.73967 -0.00772 -0.12023 0.08456 -0.03619 2.70348 R15 2.09294 -0.00160 -0.03378 0.02532 -0.00846 2.08448 R16 2.77957 -0.01355 -0.10313 0.05245 -0.05007 2.72951 R17 2.08669 -0.00098 -0.01532 0.00864 -0.00668 2.08001 R18 2.08943 -0.00030 -0.01122 0.00862 -0.00260 2.08684 R19 2.92295 -0.00108 0.01298 -0.00880 -0.00134 2.92161 R20 2.08664 -0.00112 -0.01556 0.00797 -0.00759 2.07905 R21 2.08916 -0.00042 -0.01176 0.00844 -0.00332 2.08584 R22 2.61015 0.02180 0.05746 0.01060 0.06831 2.67846 R23 2.76702 -0.01182 -0.05446 0.01994 -0.03502 2.73199 R24 2.13762 -0.01303 -0.06417 0.00760 -0.05657 2.08105 R25 2.13527 -0.01291 -0.06353 0.00742 -0.05611 2.07916 A1 1.97341 0.00077 0.01682 0.00877 0.01864 1.99205 A2 2.02541 0.00023 0.09576 0.00148 0.03048 2.05589 A3 2.07528 0.00632 0.15946 0.02304 0.12829 2.20357 A4 1.91944 0.00002 0.00418 -0.01832 -0.00937 1.91007 A5 1.94404 0.00022 0.00581 -0.00436 -0.00206 1.94198 A6 1.86716 -0.00010 -0.00463 0.00770 0.00244 1.86960 A7 1.89434 -0.00043 0.00048 -0.00204 -0.00083 1.89350 A8 1.88936 -0.00105 -0.04381 0.01319 -0.03059 1.85877 A9 1.94880 0.00130 0.03676 0.00399 0.03847 1.98727 A10 1.88363 0.00038 -0.00689 0.01686 0.00947 1.89310 A11 1.93277 0.00034 0.00148 0.00401 0.00218 1.93495 A12 1.90581 -0.00049 0.01158 -0.03283 -0.01648 1.88933 A13 1.94093 0.00083 0.02848 0.00385 0.03002 1.97095 A14 1.87473 -0.00078 -0.04463 0.02408 -0.02019 1.85453 A15 1.92441 -0.00031 0.00854 -0.01554 -0.00679 1.91762 A16 1.97455 0.00067 0.01228 0.01081 0.01776 1.99231 A17 2.07202 0.00662 0.15739 0.02718 0.13332 2.20535 A18 2.01337 0.00030 0.08589 0.01384 0.03507 2.04844 A19 1.93882 0.00072 0.02292 -0.00675 0.01450 1.95332 A20 1.90621 0.00145 0.03975 -0.01114 0.02509 1.93130 A21 1.94360 -0.00291 -0.05563 0.01942 -0.03669 1.90692 A22 1.96518 0.00051 0.01919 0.00048 0.01750 1.98268 A23 1.86946 -0.00184 -0.05575 0.02340 -0.03292 1.83655 A24 1.83835 0.00197 0.02881 -0.02492 0.00781 1.84615 A25 1.90444 -0.00193 -0.00903 -0.00627 -0.01367 1.89077 A26 1.95954 0.00270 0.05146 -0.02418 0.02549 1.98502 A27 1.91998 -0.00220 -0.04165 0.03488 -0.00650 1.91348 A28 1.97976 0.00047 0.02414 -0.00664 0.01670 1.99646 A29 1.83418 0.00250 0.00342 -0.00028 0.00156 1.83574 A30 1.86091 -0.00166 -0.03358 0.00654 -0.02625 1.83466 A31 1.91832 -0.00025 -0.00185 0.00685 0.00656 1.92488 A32 1.90631 -0.00050 -0.01127 -0.00010 -0.01029 1.89602 A33 1.92054 0.00153 0.02682 -0.00523 0.01709 1.93763 A34 1.86096 -0.00002 -0.00731 0.00049 -0.00760 1.85335 A35 1.94522 -0.00019 -0.00437 -0.00329 -0.00809 1.93713 A36 1.91131 -0.00064 -0.00329 0.00153 0.00118 1.91248 A37 1.89462 -0.00098 -0.01831 0.01379 -0.00185 1.89276 A38 1.93197 0.00114 0.01615 -0.00871 0.00644 1.93841 A39 1.90655 0.00012 -0.00577 0.01603 0.00967 1.91622 A40 1.94721 -0.00004 0.00405 -0.01300 -0.00954 1.93767 A41 1.92273 0.00026 0.01233 -0.00875 0.00258 1.92531 A42 1.86052 -0.00047 -0.00810 0.00078 -0.00694 1.85358 A43 1.93206 -0.00512 -0.02400 0.01904 -0.00431 1.92775 A44 1.90560 0.00150 -0.00434 0.01873 0.01248 1.91808 A45 1.91115 -0.00083 -0.00348 -0.01166 -0.01637 1.89478 A46 1.98142 -0.00559 -0.04824 -0.02392 -0.07262 1.90880 A47 1.97736 -0.00525 -0.04331 -0.02091 -0.06455 1.91281 A48 1.84757 0.00283 0.01069 0.01973 0.02855 1.87611 A49 1.85141 0.00270 0.01070 0.02398 0.03330 1.88471 A50 1.88608 0.00722 0.08233 0.01877 0.09826 1.98434 D1 -0.91713 0.00302 0.12189 -0.11823 0.00455 -0.91257 D2 -3.01803 0.00340 0.11476 -0.10061 0.01309 -3.00494 D3 1.13103 0.00173 0.06914 -0.10792 -0.03511 1.09592 D4 2.87971 -0.00932 -0.23787 -0.17214 -0.39993 2.47978 D5 0.77880 -0.00894 -0.24500 -0.15452 -0.39139 0.38740 D6 -1.35532 -0.01061 -0.29062 -0.16183 -0.43960 -1.79492 D7 -0.13559 -0.00239 -0.10241 0.14303 0.03362 -0.10197 D8 2.30642 0.00775 0.20501 0.21753 0.43417 2.74058 D9 2.33041 0.00778 0.23207 0.18963 0.43352 2.76394 D10 -1.51077 0.01792 0.53949 0.26412 0.83407 -0.67670 D11 -3.12602 0.00068 0.02310 -0.01009 0.01533 -3.11069 D12 0.97922 -0.00149 -0.04237 0.00190 -0.03718 0.94204 D13 -1.04379 -0.00309 -0.07064 0.02780 -0.04001 -1.08380 D14 -0.99533 0.00069 0.03316 -0.02820 0.00650 -0.98883 D15 3.10991 -0.00148 -0.03231 -0.01621 -0.04601 3.06390 D16 1.08690 -0.00308 -0.06058 0.00969 -0.04884 1.03806 D17 1.12287 0.00138 0.05191 -0.01676 0.03421 1.15708 D18 -1.05508 -0.00079 -0.01356 -0.00477 -0.01830 -1.07338 D19 -3.07808 -0.00238 -0.04183 0.02113 -0.02113 -3.09921 D20 -0.99280 0.00091 0.02259 0.00018 0.01917 -0.97363 D21 -3.13554 0.00088 0.01921 0.01281 0.02818 -3.10736 D22 1.10418 0.00071 0.02306 0.00730 0.02695 1.13113 D23 1.07503 0.00032 0.00116 -0.01028 -0.00614 1.06890 D24 -1.06770 0.00030 -0.00222 0.00235 0.00288 -1.06483 D25 -3.11117 0.00013 0.00163 -0.00317 0.00164 -3.10953 D26 -3.12394 -0.00009 -0.00346 -0.00193 -0.00436 -3.12830 D27 1.01651 -0.00012 -0.00684 0.01070 0.00465 1.02116 D28 -1.02696 -0.00029 -0.00299 0.00518 0.00341 -1.02355 D29 1.11541 0.00216 0.05877 -0.09445 -0.03224 1.08317 D30 -1.35117 -0.01027 -0.27746 -0.17197 -0.43681 -1.78798 D31 -3.03953 0.00364 0.09033 -0.07629 0.01296 -3.02658 D32 0.77707 -0.00880 -0.24590 -0.15381 -0.39161 0.38546 D33 -0.91730 0.00314 0.10940 -0.11473 -0.00477 -0.92207 D34 2.89931 -0.00929 -0.22684 -0.19225 -0.40934 2.48997 D35 -0.96646 0.00061 0.02311 -0.00880 0.01128 -0.95519 D36 3.10647 -0.00051 -0.03764 0.02250 -0.01913 3.08734 D37 1.03717 0.00132 -0.00169 0.00653 0.00211 1.03928 D38 -3.08966 -0.00057 0.00829 -0.02720 -0.01744 -3.10710 D39 0.98327 -0.00169 -0.05246 0.00410 -0.04785 0.93542 D40 -1.08603 0.00014 -0.01650 -0.01187 -0.02661 -1.11264 D41 1.08639 -0.00018 0.00877 -0.02579 -0.01372 1.07267 D42 -1.12386 -0.00130 -0.05199 0.00552 -0.04413 -1.16799 D43 3.09002 0.00053 -0.01603 -0.01045 -0.02289 3.06714 D44 3.11794 -0.00060 -0.02359 0.00639 -0.01579 3.10215 D45 -1.12928 -0.00106 -0.04015 0.01085 -0.02720 -1.15648 D46 0.96936 -0.00122 -0.03464 0.00944 -0.02173 0.94762 D47 1.07958 -0.00037 0.00315 -0.00945 -0.00781 1.07176 D48 3.11554 -0.00082 -0.01341 -0.00499 -0.01923 3.09632 D49 -1.06901 -0.00098 -0.00790 -0.00640 -0.01376 -1.08277 D50 -1.03795 -0.00071 -0.00898 -0.01995 -0.02781 -1.06577 D51 0.99801 -0.00116 -0.02554 -0.01549 -0.03922 0.95879 D52 3.09664 -0.00132 -0.02003 -0.01690 -0.03376 3.06289 D53 -0.03357 -0.00020 -0.01602 0.03502 0.01901 -0.01457 D54 2.16508 0.00219 0.06131 -0.00674 0.05452 2.21960 D55 -2.09196 0.00196 0.03544 -0.00243 0.03232 -2.05963 D56 -2.19606 -0.00254 -0.08518 0.05158 -0.03281 -2.22887 D57 0.00260 -0.00015 -0.00786 0.00982 0.00270 0.00530 D58 2.02874 -0.00038 -0.03373 0.01413 -0.01950 2.00925 D59 2.05565 -0.00179 -0.04552 0.03826 -0.00696 2.04869 D60 -2.02888 0.00061 0.03181 -0.00350 0.02855 -2.00033 D61 -0.00274 0.00038 0.00594 0.00081 0.00636 0.00362 D62 2.11167 0.00132 0.03015 -0.02431 0.00249 2.11416 D63 -2.04846 -0.00075 -0.01651 -0.00572 -0.02054 -2.06900 D64 0.04740 -0.00006 -0.00636 -0.00640 -0.01268 0.03472 D65 -2.09385 0.00209 0.02845 -0.00427 0.02270 -2.07115 D66 -0.04601 0.00012 -0.00134 0.00538 0.00442 -0.04160 D67 2.06035 0.00111 0.01179 0.00080 0.01161 2.07195 D68 -0.01315 -0.00053 -0.01421 0.02115 0.00654 -0.00661 D69 2.12034 0.00021 -0.00371 0.01119 0.00723 2.12757 D70 -2.10004 -0.00024 -0.00335 -0.00165 -0.00568 -2.10572 D71 -2.14589 -0.00114 -0.02737 0.01831 -0.00821 -2.15410 D72 -0.01240 -0.00040 -0.01687 0.00835 -0.00752 -0.01992 D73 2.05041 -0.00085 -0.01651 -0.00449 -0.02043 2.02998 D74 2.08246 -0.00060 -0.01355 0.01874 0.00526 2.08773 D75 -2.06723 0.00014 -0.00305 0.00878 0.00595 -2.06128 D76 -0.00443 -0.00031 -0.00269 -0.00407 -0.00696 -0.01139 D77 0.07744 -0.00019 -0.00305 -0.00998 -0.01310 0.06434 D78 -1.98304 0.00035 0.01722 -0.01176 0.00517 -1.97787 D79 2.14019 -0.00067 -0.01997 -0.00093 -0.02107 2.11912 D80 -0.07888 0.00031 0.00675 0.01046 0.01718 -0.06171 D81 2.06333 -0.00518 -0.04691 -0.01298 -0.06199 2.00134 D82 -2.21853 0.00546 0.05449 0.02776 0.08424 -2.13429 Item Value Threshold Converged? Maximum Force 0.021800 0.000450 NO RMS Force 0.004185 0.000300 NO Maximum Displacement 0.728520 0.001800 NO RMS Displacement 0.092400 0.001200 NO Predicted change in Energy=-3.836088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171613 0.630200 1.632173 2 6 0 0.071861 1.668746 2.714377 3 6 0 -1.309559 2.537039 0.695919 4 6 0 -0.826150 1.102304 0.552394 5 1 0 -0.033900 -0.404788 1.890246 6 1 0 -0.806985 0.683123 -0.439766 7 6 0 0.756720 2.921206 2.086998 8 1 0 0.982130 3.693806 2.847933 9 6 0 -0.073400 3.455759 0.882675 10 1 0 -0.322524 4.528700 0.941645 11 1 0 -1.938628 2.829989 -0.168372 12 1 0 0.730428 1.270795 3.512873 13 6 0 -2.134956 2.644142 2.011664 14 1 0 -2.468325 3.681161 2.169716 15 1 0 -3.052289 2.039014 1.902982 16 6 0 -1.318429 2.134442 3.221524 17 1 0 -1.217850 2.917448 3.987812 18 1 0 -1.840007 1.292253 3.708355 19 8 0 0.799162 3.333974 -0.261910 20 8 0 2.026662 2.543790 1.547112 21 6 0 2.067997 2.840837 0.132854 22 1 0 2.827426 3.623764 -0.018893 23 1 0 2.283853 1.905382 -0.404608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519546 0.000000 3 C 2.409882 2.595463 0.000000 4 C 1.348045 2.408620 1.520772 0.000000 5 H 1.075531 2.233813 3.421706 2.165372 0.000000 6 H 2.167817 3.419421 2.231450 1.077248 2.685175 7 C 2.513439 1.559260 2.520357 2.858127 3.424328 8 H 3.492116 2.224252 3.349793 3.905798 4.329891 9 C 2.924923 2.563133 1.551455 2.492883 3.990061 10 H 3.962058 3.387840 2.236366 3.485017 5.032142 11 H 3.347144 3.701458 1.108397 2.177614 4.281317 12 H 2.181988 1.108906 3.701372 3.348995 2.454526 13 C 2.838079 2.513015 1.556900 2.493934 3.704747 14 H 3.856449 3.286186 2.196322 3.458753 4.764400 15 H 3.218134 3.248965 2.177645 2.767166 3.883684 16 C 2.470620 1.551443 2.557508 2.903774 3.141656 17 H 3.446034 2.200966 3.315070 3.905160 4.103507 18 H 2.744518 2.187459 3.302369 3.320253 3.073677 19 O 3.440981 3.487153 2.449336 2.878381 4.393644 20 O 2.915728 2.439150 3.443101 3.347518 3.613553 21 C 3.485790 3.467366 3.437619 3.402147 4.247409 22 H 4.547712 4.345803 4.336655 4.475796 5.297286 23 H 3.435677 3.831054 3.810874 3.351553 3.996901 6 7 8 9 10 6 H 0.000000 7 C 3.720044 0.000000 8 H 4.803552 1.107584 0.000000 9 C 3.158245 1.557319 2.243446 0.000000 10 H 4.114787 2.249587 2.456238 1.103061 0.000000 11 H 2.441988 3.515667 4.286619 2.230552 2.594137 12 H 4.281630 2.181207 2.525170 3.512570 4.281807 13 C 3.408609 2.905896 3.393724 2.486635 2.825138 14 H 4.307863 3.314407 3.516501 2.728177 2.613607 15 H 3.516860 3.914163 4.461816 3.452821 3.817633 16 C 3.971517 2.492466 2.804239 2.960776 3.452846 17 H 4.976392 2.740809 2.596531 3.352823 3.560460 18 H 4.317995 3.467748 3.804240 3.973176 4.520180 19 O 3.104570 2.385278 3.135934 1.444393 2.033248 20 O 3.929290 1.430619 2.026257 2.383993 3.134507 21 C 3.639938 2.354695 3.046034 2.350733 3.036053 22 H 4.693981 3.035818 3.410090 3.042342 3.415221 23 H 3.323918 3.093887 3.933442 3.101195 3.935403 11 12 13 14 15 11 H 0.000000 12 H 4.806923 0.000000 13 C 2.196734 3.514276 0.000000 14 H 2.543959 4.224448 1.100692 0.000000 15 H 2.481207 4.182208 1.104306 1.763180 0.000000 16 C 3.515654 2.242451 1.546050 2.195655 2.180351 17 H 4.219127 2.594768 2.195664 2.335042 2.912615 18 H 4.171735 2.577947 2.189375 2.910168 2.299272 19 O 2.785363 4.302374 3.775454 4.087764 4.604058 20 O 4.329933 2.676743 4.188668 4.678264 5.116364 21 C 4.017947 3.959628 4.607975 5.043132 5.476642 22 H 4.834015 4.733628 5.450510 5.730470 6.385616 23 H 4.328978 4.261747 5.090188 5.688913 5.815259 16 17 18 19 20 16 C 0.000000 17 H 1.100188 0.000000 18 H 1.103780 1.762508 0.000000 19 O 4.249398 4.722496 5.186217 0.000000 20 O 3.763091 4.077192 4.603090 2.324588 0.000000 21 C 4.637539 5.065903 5.518589 1.417380 1.445709 22 H 5.468684 5.737319 6.411962 2.063224 2.063962 23 H 5.116418 5.707851 5.856502 2.065320 2.069522 21 22 23 21 C 0.000000 22 H 1.101242 0.000000 23 H 1.100243 1.843119 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713617 0.672429 1.473133 2 6 0 -0.782520 1.281978 0.082908 3 6 0 -0.700862 -1.312098 0.106011 4 6 0 -0.597982 -0.670624 1.481030 5 1 0 -0.993990 1.291603 2.306668 6 1 0 -0.196839 -1.272373 2.279431 7 6 0 0.419045 0.769535 -0.768524 8 1 0 0.426425 1.214250 -1.782879 9 6 0 0.467126 -0.787041 -0.769850 10 1 0 0.507364 -1.240639 -1.774525 11 1 0 -0.717302 -2.417461 0.186300 12 1 0 -0.735945 2.389052 0.126366 13 6 0 -2.011268 -0.810971 -0.569002 14 1 0 -2.099332 -1.224455 -1.585269 15 1 0 -2.873161 -1.203568 -0.001111 16 6 0 -2.066973 0.733890 -0.592929 17 1 0 -2.163032 1.109419 -1.622572 18 1 0 -2.957829 1.093635 -0.049523 19 8 0 1.727780 -1.127033 -0.152251 20 8 0 1.642739 1.195977 -0.162397 21 6 0 2.456280 0.046648 0.165123 22 1 0 3.362476 0.093898 -0.458823 23 1 0 2.661642 0.072603 1.245719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0489106 1.1521622 1.0410250 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 387.2532606101 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001897 0.001876 0.005971 Ang= -0.75 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) = -0.103100879764 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 -0.018984886 0.003392935 0.003502465 2 6 0.001050178 -0.000562550 -0.000051860 3 6 -0.000999308 -0.000811381 -0.000041058 4 6 0.018472714 0.008544597 0.001076652 5 1 0.011688163 -0.000887695 -0.005839511 6 1 -0.010798827 -0.007051410 0.002441978 7 6 -0.005846937 0.000860867 0.003648043 8 1 -0.000899363 -0.000300173 0.000433878 9 6 -0.001280055 -0.004903796 0.001783542 10 1 -0.001423440 0.000168044 0.000045918 11 1 0.002929219 0.002323099 -0.000662055 12 1 -0.002849800 -0.000051314 0.001410830 13 6 -0.001410999 -0.001358112 -0.000443475 14 1 0.000120207 0.000868912 0.000138334 15 1 -0.000886202 0.000013111 -0.000288805 16 6 0.002315408 0.000118597 -0.002971050 17 1 0.000589409 0.000629845 0.000603505 18 1 0.000356460 -0.000279999 0.000229260 19 8 -0.007774028 0.004996923 -0.004950583 20 8 0.007013324 0.000032351 -0.005192838 21 6 0.011598902 -0.006333673 0.004837216 22 1 -0.000901381 0.001354908 0.000104112 23 1 -0.002078759 -0.000764083 0.000185501 ------------------------------------------------------------------- Cartesian Forces: Max 0.018984886 RMS 0.004911161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009679909 RMS 0.001657229 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 DE= -3.77D-02 DEPred=-3.84D-02 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.49D+00 DXNew= 1.4270D+00 4.4785D+00 Trust test= 9.82D-01 RLast= 1.49D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00527 0.00535 0.00808 0.00845 0.01829 Eigenvalues --- 0.02103 0.02678 0.02946 0.03452 0.03705 Eigenvalues --- 0.04227 0.04477 0.04660 0.04996 0.05036 Eigenvalues --- 0.05071 0.05238 0.05799 0.07005 0.07499 Eigenvalues --- 0.07688 0.07768 0.07962 0.08140 0.08530 Eigenvalues --- 0.08677 0.09001 0.09095 0.10139 0.10918 Eigenvalues --- 0.12245 0.12777 0.12851 0.14158 0.15389 Eigenvalues --- 0.16768 0.18656 0.22403 0.24731 0.25761 Eigenvalues --- 0.27169 0.27261 0.27601 0.28294 0.29754 Eigenvalues --- 0.29884 0.30384 0.31130 0.31461 0.31487 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31585 Eigenvalues --- 0.31600 0.32172 0.35621 0.37230 0.37423 Eigenvalues --- 0.39061 0.42509 0.80858 RFO step: Lambda=-6.77976387D-03 EMin= 5.27384737D-03 Quartic linear search produced a step of 0.54468. Iteration 1 RMS(Cart)= 0.05142392 RMS(Int)= 0.04376537 Iteration 2 RMS(Cart)= 0.02628589 RMS(Int)= 0.00847676 Iteration 3 RMS(Cart)= 0.00390962 RMS(Int)= 0.00549431 Iteration 4 RMS(Cart)= 0.00007187 RMS(Int)= 0.00549387 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00549387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87153 -0.00121 -0.00568 -0.00272 -0.00596 2.86556 R2 2.54744 -0.00482 -0.01844 -0.01114 -0.02347 2.52397 R3 2.03246 0.00095 -0.01553 0.01547 -0.00005 2.03240 R4 2.94657 -0.00143 0.01214 -0.01789 -0.00856 2.93802 R5 2.09553 -0.00066 -0.00466 0.00088 -0.00378 2.09175 R6 2.93180 -0.00272 0.00511 -0.00963 -0.00407 2.92773 R7 2.87384 -0.00133 -0.00649 -0.00408 -0.00776 2.86608 R8 2.93183 -0.00358 0.01678 -0.02119 -0.00366 2.92817 R9 2.09457 -0.00053 -0.00489 0.00169 -0.00320 2.09137 R10 2.94211 -0.00001 0.00569 -0.00898 -0.00580 2.93631 R11 2.03570 0.00030 -0.01560 0.01239 -0.00321 2.03249 R12 2.09303 -0.00009 0.00358 -0.00131 0.00227 2.09530 R13 2.94291 0.00013 -0.00061 0.00248 -0.00121 2.94169 R14 2.70348 0.00796 -0.01971 0.05266 0.03271 2.73619 R15 2.08448 0.00049 -0.00461 0.00785 0.00324 2.08772 R16 2.72951 0.00200 -0.02727 0.03482 0.00782 2.73733 R17 2.08001 0.00080 -0.00364 0.00716 0.00352 2.08352 R18 2.08684 0.00076 -0.00142 0.00512 0.00370 2.09054 R19 2.92161 0.00019 -0.00073 0.00287 -0.00096 2.92066 R20 2.07905 0.00092 -0.00413 0.00808 0.00394 2.08300 R21 2.08584 0.00015 -0.00181 0.00260 0.00080 2.08664 R22 2.67846 0.00968 0.03721 -0.00878 0.02854 2.70700 R23 2.73199 -0.00262 -0.01908 0.01360 -0.00568 2.72631 R24 2.08105 0.00033 -0.03081 0.02950 -0.00132 2.07973 R25 2.07916 0.00015 -0.03056 0.02853 -0.00203 2.07713 A1 1.99205 0.00077 0.01015 0.00504 0.01012 2.00217 A2 2.05589 0.00081 0.01660 0.02391 0.00892 2.06480 A3 2.20357 -0.00071 0.06988 -0.02725 0.01200 2.21556 A4 1.91007 -0.00089 -0.00510 -0.01898 -0.02161 1.88846 A5 1.94198 0.00097 -0.00112 0.01596 0.01358 1.95556 A6 1.86960 -0.00011 0.00133 0.01159 0.01236 1.88195 A7 1.89350 0.00037 -0.00045 0.01364 0.01324 1.90675 A8 1.85877 0.00041 -0.01666 0.00879 -0.00746 1.85132 A9 1.98727 -0.00081 0.02096 -0.03188 -0.01212 1.97515 A10 1.89310 -0.00087 0.00516 -0.00104 0.00379 1.89690 A11 1.93495 0.00120 0.00119 0.01978 0.01949 1.95444 A12 1.88933 -0.00016 -0.00897 -0.00962 -0.01589 1.87344 A13 1.97095 -0.00099 0.01635 -0.03555 -0.02039 1.95056 A14 1.85453 0.00068 -0.01100 0.01021 -0.00044 1.85410 A15 1.91762 0.00013 -0.00370 0.01626 0.01239 1.93002 A16 1.99231 0.00074 0.00968 0.00445 0.00875 2.00106 A17 2.20535 -0.00087 0.07262 -0.02950 0.01186 2.21721 A18 2.04844 0.00113 0.01910 0.02868 0.01524 2.06367 A19 1.95332 0.00000 0.00790 -0.00942 -0.00122 1.95210 A20 1.93130 -0.00064 0.01366 -0.02022 -0.00872 1.92258 A21 1.90692 0.00003 -0.01998 0.02016 0.00029 1.90720 A22 1.98268 0.00028 0.00953 -0.00628 0.00273 1.98542 A23 1.83655 0.00014 -0.01793 0.03072 0.01254 1.84909 A24 1.84615 0.00024 0.00425 -0.01067 -0.00484 1.84132 A25 1.89077 0.00050 -0.00744 0.02244 0.01537 1.90614 A26 1.98502 -0.00095 0.01388 -0.04093 -0.02749 1.95753 A27 1.91348 -0.00025 -0.00354 0.01018 0.00682 1.92030 A28 1.99646 0.00012 0.00910 -0.01247 -0.00322 1.99324 A29 1.83574 0.00053 0.00085 0.00562 0.00573 1.84147 A30 1.83466 0.00013 -0.01430 0.01940 0.00515 1.83981 A31 1.92488 0.00027 0.00357 -0.00172 0.00280 1.92769 A32 1.89602 0.00027 -0.00560 0.00648 0.00133 1.89736 A33 1.93763 -0.00112 0.00931 -0.01924 -0.01224 1.92539 A34 1.85335 -0.00021 -0.00414 0.00478 0.00026 1.85361 A35 1.93713 0.00023 -0.00440 0.00313 -0.00144 1.93569 A36 1.91248 0.00062 0.00064 0.00793 0.01005 1.92253 A37 1.89276 0.00068 -0.00101 0.01874 0.01850 1.91126 A38 1.93841 -0.00060 0.00351 -0.01795 -0.01493 1.92348 A39 1.91622 -0.00036 0.00527 -0.00708 -0.00193 1.91429 A40 1.93767 0.00020 -0.00520 0.00133 -0.00366 1.93401 A41 1.92531 -0.00011 0.00141 0.00110 0.00186 1.92716 A42 1.85358 0.00017 -0.00378 0.00315 -0.00057 1.85301 A43 1.92775 -0.00052 -0.00235 0.00168 -0.00045 1.92730 A44 1.91808 0.00033 0.00680 -0.00096 0.00489 1.92297 A45 1.89478 -0.00055 -0.00892 0.00556 -0.00399 1.89080 A46 1.90880 -0.00107 -0.03955 0.01805 -0.02165 1.88715 A47 1.91281 -0.00089 -0.03516 0.01822 -0.01724 1.89557 A48 1.87611 0.00042 0.01555 -0.01091 0.00367 1.87979 A49 1.88471 0.00031 0.01814 -0.00869 0.00861 1.89332 A50 1.98434 0.00174 0.05352 -0.02218 0.02970 2.01404 D1 -0.91257 -0.00010 0.00248 -0.09279 -0.09154 -1.00412 D2 -3.00494 -0.00059 0.00713 -0.10747 -0.10230 -3.10725 D3 1.09592 -0.00013 -0.01913 -0.08586 -0.10472 0.99120 D4 2.47978 -0.00337 -0.21783 -0.09502 -0.30635 2.17342 D5 0.38740 -0.00386 -0.21318 -0.10970 -0.31711 0.07029 D6 -1.79492 -0.00340 -0.23944 -0.08809 -0.31953 -2.11445 D7 -0.10197 -0.00003 0.01831 0.10859 0.12695 0.02498 D8 2.74058 0.00414 0.23648 0.12851 0.37117 3.11176 D9 2.76394 0.00385 0.23613 0.12027 0.36304 3.12697 D10 -0.67670 0.00802 0.45430 0.14019 0.60726 -0.06944 D11 -3.11069 -0.00074 0.00835 -0.02644 -0.01729 -3.12798 D12 0.94204 -0.00060 -0.02025 0.00559 -0.01304 0.92900 D13 -1.08380 -0.00054 -0.02179 0.01822 -0.00241 -1.08621 D14 -0.98883 0.00014 0.00354 -0.01003 -0.00584 -0.99467 D15 3.06390 0.00027 -0.02506 0.02200 -0.00160 3.06230 D16 1.03806 0.00033 -0.02660 0.03463 0.00903 1.04709 D17 1.15708 -0.00038 0.01863 -0.03527 -0.01730 1.13978 D18 -1.07338 -0.00025 -0.00997 -0.00324 -0.01306 -1.08643 D19 -3.09921 -0.00019 -0.01151 0.00939 -0.00243 -3.10164 D20 -0.97363 0.00077 0.01044 0.00254 0.01167 -0.96196 D21 -3.10736 0.00046 0.01535 -0.00015 0.01360 -3.09375 D22 1.13113 0.00084 0.01468 0.01116 0.02431 1.15544 D23 1.06890 -0.00010 -0.00334 -0.00934 -0.01101 1.05788 D24 -1.06483 -0.00042 0.00157 -0.01203 -0.00908 -1.07391 D25 -3.10953 -0.00004 0.00089 -0.00072 0.00163 -3.10790 D26 -3.12830 0.00015 -0.00238 -0.00527 -0.00668 -3.13498 D27 1.02116 -0.00017 0.00253 -0.00796 -0.00475 1.01641 D28 -1.02355 0.00021 0.00186 0.00335 0.00596 -1.01758 D29 1.08317 0.00036 -0.01756 -0.07951 -0.09664 0.98653 D30 -1.78798 -0.00305 -0.23792 -0.08729 -0.31742 -2.10540 D31 -3.02658 -0.00069 0.00706 -0.11186 -0.10670 -3.13328 D32 0.38546 -0.00410 -0.21330 -0.11964 -0.32748 0.05798 D33 -0.92207 0.00009 -0.00260 -0.08595 -0.08983 -1.01189 D34 2.48997 -0.00331 -0.22296 -0.09373 -0.31061 2.17936 D35 -0.95519 0.00002 0.00614 -0.00726 -0.00256 -0.95775 D36 3.08734 0.00019 -0.01042 0.02249 0.01033 3.09766 D37 1.03928 0.00079 0.00115 0.01687 0.01649 1.05576 D38 -3.10710 -0.00021 -0.00950 -0.00774 -0.01633 -3.12344 D39 0.93542 -0.00004 -0.02606 0.02201 -0.00344 0.93198 D40 -1.11264 0.00056 -0.01449 0.01639 0.00272 -1.10992 D41 1.07267 -0.00024 -0.00747 -0.01369 -0.01940 1.05327 D42 -1.16799 -0.00007 -0.02403 0.01606 -0.00651 -1.17450 D43 3.06714 0.00053 -0.01247 0.01044 -0.00035 3.06678 D44 3.10215 -0.00094 -0.00860 -0.00817 -0.01604 3.08611 D45 -1.15648 -0.00088 -0.01482 0.00035 -0.01339 -1.16987 D46 0.94762 -0.00063 -0.01184 0.00244 -0.00770 0.93992 D47 1.07176 -0.00020 -0.00426 -0.00750 -0.01253 1.05923 D48 3.09632 -0.00014 -0.01047 0.00102 -0.00988 3.08643 D49 -1.08277 0.00010 -0.00749 0.00312 -0.00419 -1.08696 D50 -1.06577 0.00051 -0.01515 0.01986 0.00531 -1.06046 D51 0.95879 0.00056 -0.02136 0.02838 0.00796 0.96675 D52 3.06289 0.00081 -0.01839 0.03047 0.01365 3.07654 D53 -0.01457 0.00037 0.01035 0.02502 0.03546 0.02089 D54 2.21960 -0.00040 0.02970 -0.02093 0.00881 2.22841 D55 -2.05963 0.00015 0.01761 -0.00028 0.01699 -2.04265 D56 -2.22887 0.00067 -0.01787 0.05953 0.04212 -2.18675 D57 0.00530 -0.00010 0.00147 0.01359 0.01548 0.02077 D58 2.00925 0.00046 -0.01062 0.03423 0.02365 2.03290 D59 2.04869 0.00021 -0.00379 0.03224 0.02855 2.07723 D60 -2.00033 -0.00057 0.01555 -0.01370 0.00190 -1.99843 D61 0.00362 -0.00001 0.00346 0.00694 0.01008 0.01370 D62 2.11416 -0.00077 0.00136 -0.03579 -0.03604 2.07812 D63 -2.06900 -0.00067 -0.01119 -0.01911 -0.03019 -2.09918 D64 0.03472 -0.00017 -0.00691 -0.01645 -0.02326 0.01146 D65 -2.07115 -0.00037 0.01236 -0.02919 -0.01726 -2.08841 D66 -0.04160 0.00037 0.00241 0.00481 0.00721 -0.03439 D67 2.07195 0.00083 0.00632 0.00258 0.00880 2.08075 D68 -0.00661 -0.00002 0.00356 0.02027 0.02393 0.01733 D69 2.12757 -0.00020 0.00394 0.01121 0.01523 2.14280 D70 -2.10572 0.00006 -0.00309 0.01660 0.01343 -2.09228 D71 -2.15410 0.00026 -0.00447 0.03388 0.02992 -2.12418 D72 -0.01992 0.00008 -0.00410 0.02481 0.02122 0.00130 D73 2.02998 0.00034 -0.01113 0.03021 0.01942 2.04940 D74 2.08773 0.00000 0.00287 0.02132 0.02429 2.11201 D75 -2.06128 -0.00017 0.00324 0.01225 0.01559 -2.04570 D76 -0.01139 0.00009 -0.00379 0.01765 0.01379 0.00240 D77 0.06434 -0.00047 -0.00713 -0.01493 -0.02189 0.04245 D78 -1.97787 -0.00006 0.00282 -0.01505 -0.01228 -1.99015 D79 2.11912 -0.00091 -0.01147 -0.01184 -0.02347 2.09565 D80 -0.06171 0.00048 0.00936 0.01967 0.02871 -0.03300 D81 2.00134 -0.00085 -0.03377 0.03803 0.00303 2.00436 D82 -2.13429 0.00167 0.04589 -0.00025 0.04665 -2.08764 Item Value Threshold Converged? Maximum Force 0.009680 0.000450 NO RMS Force 0.001657 0.000300 NO Maximum Displacement 0.577986 0.001800 NO RMS Displacement 0.077891 0.001200 NO Predicted change in Energy=-9.529991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136665 0.658479 1.601639 2 6 0 0.068950 1.668585 2.713775 3 6 0 -1.314302 2.544675 0.690870 4 6 0 -0.861332 1.102191 0.571165 5 1 0 0.271957 -0.328428 1.727133 6 1 0 -1.105245 0.565154 -0.328223 7 6 0 0.749922 2.927478 2.106603 8 1 0 0.941932 3.703678 2.874750 9 6 0 -0.066335 3.442356 0.885183 10 1 0 -0.327935 4.514570 0.934713 11 1 0 -1.917128 2.863263 -0.180853 12 1 0 0.703108 1.267328 3.527455 13 6 0 -2.142487 2.662873 2.000269 14 1 0 -2.451124 3.708003 2.167810 15 1 0 -3.075678 2.080295 1.883744 16 6 0 -1.327939 2.129190 3.200436 17 1 0 -1.223991 2.903157 3.978368 18 1 0 -1.853436 1.282947 3.676869 19 8 0 0.819037 3.314312 -0.254099 20 8 0 2.047308 2.561159 1.578306 21 6 0 2.098010 2.819424 0.159814 22 1 0 2.842897 3.611642 -0.009706 23 1 0 2.292101 1.870756 -0.360316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516390 0.000000 3 C 2.402929 2.602511 0.000000 4 C 1.335627 2.403540 1.516664 0.000000 5 H 1.075502 2.236680 3.441625 2.160388 0.000000 6 H 2.161301 3.442390 2.236238 1.075547 2.630524 7 C 2.487847 1.554732 2.532165 2.878434 3.312609 8 H 3.472379 2.220273 3.347120 3.914843 4.245441 9 C 2.875452 2.551140 1.549519 2.491384 3.878419 10 H 3.918011 3.379676 2.216499 3.472896 4.943928 11 H 3.347896 3.708185 1.106707 2.186690 4.315020 12 H 2.187392 1.106905 3.707799 3.348790 2.444073 13 C 2.863534 2.527480 1.553830 2.473747 3.853833 14 H 3.869996 3.287564 2.197055 3.444847 4.888982 15 H 3.277033 3.278283 2.177393 2.753703 4.127121 16 C 2.477555 1.549288 2.543764 2.861033 3.281794 17 H 3.445243 2.189762 3.308218 3.870921 4.212963 18 H 2.764750 2.184452 3.286154 3.265324 3.303831 19 O 3.377955 3.475532 2.456918 2.897961 4.182599 20 O 2.896631 2.449465 3.476814 3.406333 3.394663 21 C 3.426706 3.458936 3.464302 3.446129 3.962314 22 H 4.493928 4.345986 4.348739 4.511769 5.015026 23 H 3.349296 3.799120 3.816452 3.376757 3.643465 6 7 8 9 10 6 H 0.000000 7 C 3.866601 0.000000 8 H 4.929534 1.108784 0.000000 9 C 3.290893 1.556677 2.245723 0.000000 10 H 4.218662 2.248102 2.456390 1.104776 0.000000 11 H 2.441758 3.514219 4.268165 2.212965 2.548890 12 H 4.316184 2.185660 2.533547 3.507762 4.281348 13 C 3.301238 2.906433 3.370702 2.482220 2.802997 14 H 4.233093 3.295400 3.465921 2.720831 2.584378 15 H 3.327319 3.924614 4.445070 3.450866 3.791628 16 C 3.866165 2.480169 2.781618 2.945581 3.438538 17 H 4.901742 2.720372 2.559302 3.346445 3.558567 18 H 4.137121 3.456542 3.783835 3.956044 4.504437 19 O 3.356520 2.393185 3.155378 1.448531 2.041920 20 O 4.190165 1.447929 2.051335 2.392575 3.141943 21 C 3.947247 2.370445 3.080472 2.366135 3.059281 22 H 4.997036 3.054077 3.455752 3.048461 3.429487 23 H 3.639724 3.095266 3.955782 3.095709 3.940995 11 12 13 14 15 11 H 0.000000 12 H 4.812920 0.000000 13 C 2.201871 3.518132 0.000000 14 H 2.552442 4.213634 1.102553 0.000000 15 H 2.493560 4.200229 1.106264 1.766407 0.000000 16 C 3.509861 2.230448 1.545544 2.195566 2.188757 17 H 4.216770 2.567677 2.194139 2.330612 2.914325 18 H 4.169349 2.560954 2.190601 2.918113 2.311911 19 O 2.774060 4.301597 3.778515 4.088348 4.611071 20 O 4.347719 2.698158 4.212218 4.679600 5.154561 21 C 4.029803 3.961788 4.625322 5.051361 5.503208 22 H 4.821535 4.752474 5.458408 5.725165 6.399976 23 H 4.328382 4.243087 5.085803 5.680237 5.821749 16 17 18 19 20 16 C 0.000000 17 H 1.102274 0.000000 18 H 1.104201 1.764138 0.000000 19 O 4.236488 4.717710 5.169242 0.000000 20 O 3.769641 4.071689 4.610162 2.331008 0.000000 21 C 4.632379 5.062021 5.508572 1.432484 1.442703 22 H 5.467956 5.739883 6.408525 2.060131 2.063554 23 H 5.084332 5.679166 5.816344 2.065201 2.072398 21 22 23 21 C 0.000000 22 H 1.100546 0.000000 23 H 1.099171 1.859297 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639413 0.647616 1.477789 2 6 0 -0.746103 1.297695 0.111973 3 6 0 -0.742776 -1.304625 0.080599 4 6 0 -0.655292 -0.687839 1.463420 5 1 0 -0.594414 1.284239 2.343463 6 1 0 -0.566308 -1.345915 2.309481 7 6 0 0.425379 0.775959 -0.767011 8 1 0 0.413160 1.226025 -1.780270 9 6 0 0.439967 -0.780640 -0.772377 10 1 0 0.457166 -1.229970 -1.781505 11 1 0 -0.761449 -2.410448 0.120675 12 1 0 -0.693601 2.401719 0.172083 13 6 0 -2.035337 -0.760366 -0.588321 14 1 0 -2.120503 -1.133677 -1.622250 15 1 0 -2.911735 -1.158543 -0.043159 16 6 0 -2.045886 0.784829 -0.557226 17 1 0 -2.137776 1.196405 -1.575641 18 1 0 -2.923047 1.152870 0.003483 19 8 0 1.697822 -1.158294 -0.161297 20 8 0 1.683779 1.172653 -0.170720 21 6 0 2.462429 0.006884 0.169985 22 1 0 3.366417 0.013067 -0.457685 23 1 0 2.641476 0.012262 1.254462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0463030 1.1527190 1.0397963 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 387.1372892165 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.008761 -0.001593 0.012821 Ang= -1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111673372651 A.U. after 13 cycles NFock= 12 Conv=0.54D-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 -0.000587809 -0.002576022 0.007675035 2 6 0.004055247 0.000648766 -0.002532690 3 6 -0.002651354 -0.001773060 0.000281878 4 6 0.000013704 0.004861731 -0.006325192 5 1 0.001471513 -0.001240301 -0.001211119 6 1 -0.000931401 -0.001942601 -0.000386162 7 6 0.002088410 0.000678194 -0.002448961 8 1 0.001202552 -0.001220894 -0.001600021 9 6 0.002501707 -0.002093029 -0.000185225 10 1 0.000520782 0.000427561 -0.000392866 11 1 0.001633349 0.000993702 -0.001178151 12 1 -0.001749282 -0.000690167 0.001330395 13 6 -0.002174590 -0.000596409 0.000564424 14 1 0.000066278 0.000000873 0.000058365 15 1 0.000225211 0.000457372 0.000467766 16 6 0.000082942 0.000464666 0.000382480 17 1 -0.000327986 0.000261446 0.000562391 18 1 0.000178178 -0.000233266 -0.000157451 19 8 -0.003958428 0.002826888 0.000634490 20 8 -0.001340816 0.002928660 -0.000063878 21 6 0.000144800 -0.001764594 0.004113258 22 1 0.000167625 -0.000077245 -0.000104933 23 1 -0.000630633 -0.000342270 0.000516166 ------------------------------------------------------------------- Cartesian Forces: Max 0.007675035 RMS 0.001989674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005688708 RMS 0.000909359 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -8.57D-03 DEPred=-9.53D-03 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 1.16D+00 DXNew= 2.4000D+00 3.4789D+00 Trust test= 9.00D-01 RLast= 1.16D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.00538 0.00812 0.00978 0.01505 Eigenvalues --- 0.02084 0.02662 0.02959 0.03458 0.03738 Eigenvalues --- 0.04256 0.04488 0.04691 0.04928 0.05034 Eigenvalues --- 0.05076 0.05221 0.05776 0.06962 0.07537 Eigenvalues --- 0.07722 0.07903 0.08001 0.08041 0.08409 Eigenvalues --- 0.08730 0.08960 0.09090 0.10132 0.10919 Eigenvalues --- 0.12231 0.12734 0.12857 0.15408 0.15983 Eigenvalues --- 0.16645 0.18608 0.22389 0.24793 0.25745 Eigenvalues --- 0.27169 0.27257 0.27609 0.28262 0.29753 Eigenvalues --- 0.29891 0.30530 0.31319 0.31461 0.31502 Eigenvalues --- 0.31579 0.31582 0.31582 0.31582 0.31587 Eigenvalues --- 0.31611 0.32183 0.36023 0.37230 0.37646 Eigenvalues --- 0.39609 0.42532 0.79965 RFO step: Lambda=-9.21100712D-04 EMin= 4.34495685D-03 Quartic linear search produced a step of 0.06508. Iteration 1 RMS(Cart)= 0.01107450 RMS(Int)= 0.00027536 Iteration 2 RMS(Cart)= 0.00015415 RMS(Int)= 0.00023629 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86556 0.00002 -0.00039 0.00037 0.00011 2.86567 R2 2.52397 0.00569 -0.00153 0.02062 0.01934 2.54331 R3 2.03240 0.00156 0.00000 0.00390 0.00389 2.03630 R4 2.93802 0.00125 -0.00056 0.00453 0.00399 2.94201 R5 2.09175 0.00023 -0.00025 0.00067 0.00042 2.09217 R6 2.92773 0.00117 -0.00027 0.00563 0.00528 2.93302 R7 2.86608 -0.00007 -0.00051 0.00048 0.00006 2.86614 R8 2.92817 0.00079 -0.00024 0.00588 0.00554 2.93370 R9 2.09137 0.00032 -0.00021 0.00104 0.00084 2.09221 R10 2.93631 0.00179 -0.00038 0.00600 0.00563 2.94195 R11 2.03249 0.00150 -0.00021 0.00353 0.00332 2.03581 R12 2.09530 -0.00175 0.00015 -0.00446 -0.00432 2.09098 R13 2.94169 -0.00016 -0.00008 -0.00179 -0.00200 2.93969 R14 2.73619 -0.00395 0.00213 -0.00662 -0.00448 2.73171 R15 2.08772 0.00027 0.00021 0.00210 0.00231 2.09004 R16 2.73733 -0.00370 0.00051 -0.00640 -0.00590 2.73142 R17 2.08352 -0.00001 0.00023 0.00034 0.00057 2.08409 R18 2.09054 -0.00048 0.00024 -0.00122 -0.00098 2.08955 R19 2.92066 0.00084 -0.00006 0.00239 0.00222 2.92287 R20 2.08300 0.00055 0.00026 0.00219 0.00245 2.08544 R21 2.08664 0.00003 0.00005 0.00037 0.00042 2.08706 R22 2.70700 0.00180 0.00186 0.00345 0.00530 2.71230 R23 2.72631 -0.00309 -0.00037 -0.00621 -0.00657 2.71974 R24 2.07973 0.00007 -0.00009 0.00083 0.00075 2.08048 R25 2.07713 -0.00006 -0.00013 0.00042 0.00028 2.07742 A1 2.00217 -0.00056 0.00066 -0.00152 -0.00143 2.00074 A2 2.06480 0.00118 0.00058 0.00641 0.00553 2.07034 A3 2.21556 -0.00058 0.00078 -0.00315 -0.00380 2.21176 A4 1.88846 0.00041 -0.00141 0.00754 0.00616 1.89461 A5 1.95556 -0.00018 0.00088 0.00150 0.00209 1.95765 A6 1.88195 -0.00013 0.00080 -0.00929 -0.00852 1.87343 A7 1.90675 0.00082 0.00086 0.01632 0.01711 1.92386 A8 1.85132 -0.00020 -0.00049 0.00149 0.00108 1.85240 A9 1.97515 -0.00070 -0.00079 -0.01677 -0.01758 1.95756 A10 1.89690 -0.00030 0.00025 -0.00863 -0.00842 1.88848 A11 1.95444 -0.00014 0.00127 0.00277 0.00379 1.95824 A12 1.87344 0.00053 -0.00103 0.00550 0.00446 1.87790 A13 1.95056 -0.00046 -0.00133 -0.01631 -0.01765 1.93291 A14 1.85410 -0.00032 -0.00003 0.00170 0.00176 1.85585 A15 1.93002 0.00070 0.00081 0.01546 0.01619 1.94621 A16 2.00106 -0.00054 0.00057 -0.00124 -0.00111 1.99995 A17 2.21721 -0.00072 0.00077 -0.00410 -0.00458 2.21263 A18 2.06367 0.00130 0.00099 0.00720 0.00693 2.07060 A19 1.95210 0.00063 -0.00008 0.00394 0.00385 1.95595 A20 1.92258 -0.00022 -0.00057 -0.00262 -0.00322 1.91936 A21 1.90720 -0.00037 0.00002 0.00599 0.00606 1.91326 A22 1.98542 -0.00034 0.00018 0.00117 0.00138 1.98680 A23 1.84909 -0.00078 0.00082 -0.01294 -0.01212 1.83697 A24 1.84132 0.00108 -0.00031 0.00443 0.00408 1.84539 A25 1.90614 0.00103 0.00100 0.00654 0.00740 1.91354 A26 1.95753 0.00002 -0.00179 0.00385 0.00210 1.95963 A27 1.92030 -0.00069 0.00044 -0.00684 -0.00638 1.91392 A28 1.99324 -0.00046 -0.00021 0.00008 -0.00013 1.99311 A29 1.84147 0.00019 0.00037 -0.00056 -0.00014 1.84133 A30 1.83981 -0.00018 0.00034 -0.00429 -0.00398 1.83583 A31 1.92769 0.00025 0.00018 -0.00180 -0.00166 1.92602 A32 1.89736 0.00027 0.00009 0.00749 0.00763 1.90499 A33 1.92539 -0.00037 -0.00080 -0.00325 -0.00408 1.92130 A34 1.85361 -0.00013 0.00002 -0.00078 -0.00077 1.85284 A35 1.93569 -0.00041 -0.00009 -0.00343 -0.00349 1.93220 A36 1.92253 0.00042 0.00065 0.00214 0.00276 1.92529 A37 1.91126 0.00070 0.00120 0.00548 0.00654 1.91780 A38 1.92348 -0.00006 -0.00097 0.00512 0.00419 1.92767 A39 1.91429 -0.00033 -0.00013 -0.00658 -0.00670 1.90760 A40 1.93401 -0.00033 -0.00024 0.00155 0.00129 1.93530 A41 1.92716 -0.00009 0.00012 -0.00453 -0.00434 1.92283 A42 1.85301 0.00009 -0.00004 -0.00139 -0.00144 1.85158 A43 1.92730 -0.00173 -0.00003 -0.00339 -0.00354 1.92376 A44 1.92297 -0.00091 0.00032 -0.00416 -0.00392 1.91905 A45 1.89080 0.00139 -0.00026 0.00451 0.00417 1.89497 A46 1.88715 -0.00041 -0.00141 -0.00096 -0.00235 1.88480 A47 1.89557 -0.00022 -0.00112 -0.00184 -0.00295 1.89262 A48 1.87979 -0.00045 0.00024 -0.00324 -0.00300 1.87679 A49 1.89332 -0.00056 0.00056 -0.00103 -0.00045 1.89287 A50 2.01404 0.00035 0.00193 0.00283 0.00475 2.01880 D1 -1.00412 0.00079 -0.00596 0.03079 0.02483 -0.97929 D2 -3.10725 -0.00040 -0.00666 0.00455 -0.00210 -3.10935 D3 0.99120 0.00070 -0.00682 0.03161 0.02483 1.01602 D4 2.17342 -0.00016 -0.01994 -0.01744 -0.03756 2.13586 D5 0.07029 -0.00135 -0.02064 -0.04369 -0.06449 0.00580 D6 -2.11445 -0.00025 -0.02080 -0.01662 -0.03757 -2.15201 D7 0.02498 -0.00120 0.00826 -0.04781 -0.03952 -0.01454 D8 3.11176 -0.00028 0.02416 -0.00629 0.01768 3.12944 D9 3.12697 -0.00011 0.02363 0.00556 0.02904 -3.12717 D10 -0.06944 0.00081 0.03952 0.04708 0.08625 0.01681 D11 -3.12798 0.00029 -0.00113 0.00862 0.00747 -3.12051 D12 0.92900 0.00043 -0.00085 0.00610 0.00521 0.93421 D13 -1.08621 -0.00053 -0.00016 -0.00120 -0.00136 -1.08757 D14 -0.99467 0.00083 -0.00038 0.02507 0.02469 -0.96998 D15 3.06230 0.00097 -0.00010 0.02255 0.02243 3.08474 D16 1.04709 0.00000 0.00059 0.01525 0.01586 1.06296 D17 1.13978 0.00034 -0.00113 0.01501 0.01384 1.15362 D18 -1.08643 0.00048 -0.00085 0.01249 0.01159 -1.07484 D19 -3.10164 -0.00049 -0.00016 0.00519 0.00502 -3.09663 D20 -0.96196 -0.00048 0.00076 0.00253 0.00329 -0.95867 D21 -3.09375 -0.00048 0.00089 -0.00633 -0.00544 -3.09920 D22 1.15544 -0.00035 0.00158 -0.00375 -0.00218 1.15326 D23 1.05788 -0.00016 -0.00072 0.00756 0.00687 1.06475 D24 -1.07391 -0.00016 -0.00059 -0.00130 -0.00186 -1.07577 D25 -3.10790 -0.00003 0.00011 0.00128 0.00140 -3.10650 D26 -3.13498 0.00032 -0.00043 0.01896 0.01844 -3.11654 D27 1.01641 0.00032 -0.00031 0.01010 0.00971 1.02612 D28 -1.01758 0.00045 0.00039 0.01267 0.01297 -1.00461 D29 0.98653 0.00043 -0.00629 0.02937 0.02312 1.00966 D30 -2.10540 -0.00034 -0.02066 -0.00790 -0.02872 -2.13412 D31 -3.13328 -0.00047 -0.00694 0.00430 -0.00264 -3.13592 D32 0.05798 -0.00123 -0.02131 -0.03297 -0.05449 0.00349 D33 -1.01189 0.00068 -0.00585 0.02884 0.02299 -0.98890 D34 2.17936 -0.00009 -0.02022 -0.00842 -0.02885 2.15051 D35 -0.95775 -0.00036 -0.00017 0.00314 0.00297 -0.95477 D36 3.09766 -0.00058 0.00067 -0.00500 -0.00432 3.09334 D37 1.05576 0.00007 0.00107 0.00236 0.00341 1.05918 D38 -3.12344 0.00034 -0.00106 0.01681 0.01566 -3.10777 D39 0.93198 0.00012 -0.00022 0.00867 0.00837 0.94034 D40 -1.10992 0.00077 0.00018 0.01603 0.01610 -1.09382 D41 1.05327 -0.00006 -0.00126 0.00624 0.00499 1.05826 D42 -1.17450 -0.00027 -0.00042 -0.00190 -0.00231 -1.17681 D43 3.06678 0.00038 -0.00002 0.00546 0.00543 3.07221 D44 3.08611 -0.00016 -0.00104 0.00065 -0.00043 3.08568 D45 -1.16987 -0.00002 -0.00087 0.00306 0.00216 -1.16771 D46 0.93992 0.00044 -0.00050 0.00844 0.00788 0.94780 D47 1.05923 0.00008 -0.00082 0.00712 0.00628 1.06550 D48 3.08643 0.00022 -0.00064 0.00953 0.00886 3.09529 D49 -1.08696 0.00068 -0.00027 0.01491 0.01458 -1.07238 D50 -1.06046 0.00043 0.00035 0.01700 0.01734 -1.04312 D51 0.96675 0.00058 0.00052 0.01940 0.01992 0.98667 D52 3.07654 0.00104 0.00089 0.02479 0.02564 3.10218 D53 0.02089 -0.00016 0.00231 -0.01340 -0.01114 0.00975 D54 2.22841 0.00037 0.00057 -0.00284 -0.00231 2.22610 D55 -2.04265 0.00003 0.00111 -0.00836 -0.00729 -2.04994 D56 -2.18675 -0.00055 0.00274 -0.01746 -0.01475 -2.20150 D57 0.02077 -0.00003 0.00101 -0.00691 -0.00592 0.01485 D58 2.03290 -0.00036 0.00154 -0.01243 -0.01090 2.02200 D59 2.07723 -0.00010 0.00186 -0.00517 -0.00333 2.07390 D60 -1.99843 0.00042 0.00012 0.00538 0.00549 -1.99294 D61 0.01370 0.00009 0.00066 -0.00014 0.00051 0.01421 D62 2.07812 -0.00031 -0.00235 -0.00920 -0.01154 2.06658 D63 -2.09918 -0.00022 -0.00196 -0.00873 -0.01072 -2.10990 D64 0.01146 -0.00045 -0.00151 -0.01157 -0.01309 -0.00163 D65 -2.08841 -0.00057 -0.00112 0.00813 0.00707 -2.08134 D66 -0.03439 0.00040 0.00047 0.01207 0.01249 -0.02190 D67 2.08075 -0.00012 0.00057 0.00978 0.01032 2.09108 D68 0.01733 -0.00009 0.00156 -0.01494 -0.01343 0.00389 D69 2.14280 0.00007 0.00099 -0.00386 -0.00290 2.13990 D70 -2.09228 -0.00008 0.00087 -0.00743 -0.00657 -2.09885 D71 -2.12418 0.00012 0.00195 -0.00806 -0.00616 -2.13034 D72 0.00130 0.00029 0.00138 0.00301 0.00437 0.00567 D73 2.04940 0.00014 0.00126 -0.00055 0.00070 2.05010 D74 2.11201 0.00027 0.00158 -0.00633 -0.00479 2.10722 D75 -2.04570 0.00044 0.00101 0.00475 0.00574 -2.03996 D76 0.00240 0.00029 0.00090 0.00118 0.00207 0.00448 D77 0.04245 -0.00065 -0.00142 -0.01940 -0.02084 0.02161 D78 -1.99015 -0.00064 -0.00080 -0.01746 -0.01825 -2.00841 D79 2.09565 -0.00066 -0.00153 -0.01914 -0.02070 2.07496 D80 -0.03300 0.00069 0.00187 0.01929 0.02114 -0.01186 D81 2.00436 0.00070 0.00020 0.01879 0.01896 2.02332 D82 -2.08764 0.00049 0.00304 0.01955 0.02260 -2.06504 Item Value Threshold Converged? Maximum Force 0.005689 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.053553 0.001800 NO RMS Displacement 0.011067 0.001200 NO Predicted change in Energy=-5.032025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141190 0.654767 1.611593 2 6 0 0.073459 1.670732 2.716744 3 6 0 -1.315036 2.547272 0.689111 4 6 0 -0.848656 1.109761 0.560969 5 1 0 0.292350 -0.325709 1.720458 6 1 0 -1.105179 0.561216 -0.330029 7 6 0 0.758051 2.928945 2.106832 8 1 0 0.962033 3.702765 2.870990 9 6 0 -0.065734 3.446081 0.892792 10 1 0 -0.325787 4.519769 0.945737 11 1 0 -1.896914 2.878436 -0.192663 12 1 0 0.686667 1.264523 3.544213 13 6 0 -2.150707 2.656009 1.998115 14 1 0 -2.465945 3.699367 2.166384 15 1 0 -3.080331 2.068102 1.884828 16 6 0 -1.327628 2.132983 3.198664 17 1 0 -1.230854 2.909054 3.977260 18 1 0 -1.847925 1.283761 3.676020 19 8 0 0.811885 3.324950 -0.249274 20 8 0 2.053306 2.567686 1.576317 21 6 0 2.089866 2.814880 0.158952 22 1 0 2.842129 3.598142 -0.021798 23 1 0 2.263762 1.859597 -0.356510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516449 0.000000 3 C 2.410490 2.609126 0.000000 4 C 1.345860 2.410882 1.516696 0.000000 5 H 1.077563 2.241936 3.449839 2.169535 0.000000 6 H 2.169775 3.450078 2.242120 1.077304 2.635189 7 C 2.495151 1.556843 2.540333 2.877607 3.310428 8 H 3.477567 2.223177 3.358690 3.916434 4.242735 9 C 2.883367 2.549126 1.552449 2.486255 3.878100 10 H 3.926281 3.378295 2.221534 3.471252 4.945800 11 H 3.358960 3.715585 1.107149 2.189753 4.326599 12 H 2.189102 1.107129 3.715355 3.358707 2.451613 13 C 2.862259 2.536556 1.556811 2.480243 3.864746 14 H 3.870642 3.296488 2.198693 3.449498 4.899824 15 H 3.272724 3.285785 2.185317 2.766115 4.139121 16 C 2.472155 1.552085 2.543551 2.869465 3.294630 17 H 3.444642 2.196264 3.309063 3.880023 4.228120 18 H 2.751443 2.182126 3.286649 3.276028 3.315931 19 O 3.391321 3.475482 2.451355 2.884606 4.180559 20 O 2.911411 2.454566 3.483286 3.402625 3.390203 21 C 3.428391 3.452140 3.456304 3.421104 3.941150 22 H 4.497957 4.345119 4.346462 4.489270 4.993339 23 H 3.332993 3.778623 3.791308 3.330341 3.602197 6 7 8 9 10 6 H 0.000000 7 C 3.875055 0.000000 8 H 4.938544 1.106501 0.000000 9 C 3.301239 1.555617 2.243983 0.000000 10 H 4.231450 2.248014 2.456130 1.106000 0.000000 11 H 2.452595 3.512701 4.270722 2.203101 2.541332 12 H 4.326096 2.200331 2.544421 3.515016 4.286463 13 C 3.301748 2.923557 3.398052 2.488587 2.812726 14 H 4.234590 3.315305 3.499645 2.728956 2.596789 15 H 3.328290 3.939988 4.470497 3.459878 3.805269 16 C 3.869316 2.485097 2.795377 2.938307 3.431634 17 H 4.907227 2.730319 2.581194 3.340636 3.550166 18 H 4.137895 3.458337 3.794143 3.949455 4.499233 19 O 3.364503 2.389760 3.146639 1.445408 2.037141 20 O 4.199536 1.445559 2.038494 2.393557 3.141392 21 C 3.940357 2.362409 3.068468 2.362953 3.059584 22 H 4.989906 3.053240 3.451656 3.052092 3.438199 23 H 3.610576 3.078754 3.938086 3.082895 3.934225 11 12 13 14 15 11 H 0.000000 12 H 4.821188 0.000000 13 C 2.216617 3.518145 0.000000 14 H 2.561801 4.214955 1.102853 0.000000 15 H 2.524497 4.193992 1.105744 1.765721 0.000000 16 C 3.518649 2.220588 1.546718 2.194295 2.191425 17 H 4.222894 2.562987 2.197084 2.330090 2.916512 18 H 4.184747 2.538090 2.188632 2.914808 2.311360 19 O 2.745937 4.318748 3.778252 4.088980 4.613394 20 O 4.339366 2.727370 4.226043 4.696010 5.167107 21 C 4.002760 3.979015 4.624956 5.056432 5.501568 22 H 4.796425 4.775796 5.467730 5.742302 6.407166 23 H 4.286736 4.249350 5.066169 5.667440 5.798827 16 17 18 19 20 16 C 0.000000 17 H 1.103569 0.000000 18 H 1.104426 1.764398 0.000000 19 O 4.229253 4.712679 5.162265 0.000000 20 O 3.775141 4.082495 4.612680 2.333958 0.000000 21 C 4.624294 5.061178 5.497299 1.435289 1.439224 22 H 5.468541 5.749478 6.405219 2.061133 2.058654 23 H 5.060838 5.665268 5.787820 2.065601 2.069179 21 22 23 21 C 0.000000 22 H 1.100941 0.000000 23 H 1.099321 1.862546 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650034 0.656795 1.477407 2 6 0 -0.743207 1.302243 0.108344 3 6 0 -0.742770 -1.306753 0.082293 4 6 0 -0.639468 -0.688952 1.463603 5 1 0 -0.574886 1.292899 2.343933 6 1 0 -0.568723 -1.342149 2.317367 7 6 0 0.432897 0.778793 -0.767177 8 1 0 0.432941 1.231335 -1.776904 9 6 0 0.437683 -0.776795 -0.775479 10 1 0 0.455474 -1.224672 -1.786580 11 1 0 -0.736259 -2.413325 0.117427 12 1 0 -0.715862 2.407586 0.164941 13 6 0 -2.043168 -0.764314 -0.579813 14 1 0 -2.134115 -1.141551 -1.612144 15 1 0 -2.919882 -1.155207 -0.030956 16 6 0 -2.043602 0.782285 -0.560673 17 1 0 -2.140543 1.188338 -1.582234 18 1 0 -2.917795 1.155925 0.001410 19 8 0 1.691457 -1.162464 -0.168428 20 8 0 1.691506 1.171486 -0.174440 21 6 0 2.454347 0.002971 0.177715 22 1 0 3.368128 0.005981 -0.436340 23 1 0 2.611748 0.005024 1.265707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410097 1.1531937 1.0392463 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 386.9999046716 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000667 -0.000108 0.000386 Ang= 0.09 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) = -0.112113607243 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 -0.001227905 0.003671088 -0.004825016 2 6 0.000325790 0.000537314 -0.002237999 3 6 -0.000166272 -0.001492173 0.001265332 4 6 0.001380273 -0.001148081 0.005893408 5 1 -0.000730032 -0.000246200 -0.000533845 6 1 0.000569546 -0.000575087 0.000224448 7 6 0.000009126 -0.001484775 -0.000122493 8 1 0.000317498 -0.000460587 -0.000167838 9 6 0.000810248 -0.001391526 0.000297679 10 1 0.000128097 -0.000161951 0.000040787 11 1 0.000353786 0.000091428 0.000045820 12 1 -0.000430308 0.000100957 0.000096747 13 6 0.000513971 -0.000041012 -0.000906343 14 1 0.000063114 -0.000104100 -0.000232023 15 1 0.000727324 0.000251947 0.000038287 16 6 -0.000412826 0.000503855 0.000116057 17 1 -0.000040722 -0.000190223 -0.000391099 18 1 0.000054970 -0.000160943 0.000077117 19 8 -0.001038093 0.002245036 0.000276073 20 8 -0.001418322 0.002059605 0.000210867 21 6 0.000482523 -0.001534607 0.001148808 22 1 0.000083496 -0.000298038 -0.000502383 23 1 -0.000355281 -0.000171927 0.000187611 ------------------------------------------------------------------- Cartesian Forces: Max 0.005893408 RMS 0.001274288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006144290 RMS 0.000662039 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -4.40D-04 DEPred=-5.03D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 4.0363D+00 5.6952D-01 Trust test= 8.75D-01 RLast= 1.90D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00433 0.00545 0.00812 0.00872 0.01728 Eigenvalues --- 0.02086 0.02331 0.02990 0.03376 0.03766 Eigenvalues --- 0.04253 0.04421 0.04683 0.04892 0.04972 Eigenvalues --- 0.05073 0.05191 0.05673 0.07021 0.07545 Eigenvalues --- 0.07734 0.07956 0.07981 0.08021 0.08506 Eigenvalues --- 0.08718 0.08981 0.09123 0.10112 0.10948 Eigenvalues --- 0.12290 0.12731 0.12894 0.15172 0.15995 Eigenvalues --- 0.16681 0.18598 0.21947 0.24868 0.25818 Eigenvalues --- 0.27229 0.27457 0.27634 0.28830 0.29751 Eigenvalues --- 0.29946 0.30713 0.31448 0.31465 0.31487 Eigenvalues --- 0.31576 0.31582 0.31582 0.31584 0.31587 Eigenvalues --- 0.32081 0.33004 0.37129 0.37231 0.38360 Eigenvalues --- 0.41675 0.46493 0.79925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.35337375D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90740 0.09260 Iteration 1 RMS(Cart)= 0.01047634 RMS(Int)= 0.00008464 Iteration 2 RMS(Cart)= 0.00010252 RMS(Int)= 0.00002606 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86567 -0.00065 -0.00001 -0.00291 -0.00292 2.86276 R2 2.54331 -0.00614 -0.00179 -0.01250 -0.01429 2.52901 R3 2.03630 -0.00012 -0.00036 0.00124 0.00088 2.03718 R4 2.94201 -0.00180 -0.00037 -0.00570 -0.00607 2.93594 R5 2.09217 -0.00020 -0.00004 -0.00075 -0.00078 2.09139 R6 2.93302 -0.00023 -0.00049 0.00370 0.00321 2.93622 R7 2.86614 -0.00084 -0.00001 -0.00322 -0.00323 2.86291 R8 2.93370 -0.00048 -0.00051 0.00229 0.00178 2.93549 R9 2.09221 -0.00020 -0.00008 -0.00057 -0.00064 2.09156 R10 2.94195 -0.00181 -0.00052 -0.00384 -0.00436 2.93758 R11 2.03581 -0.00003 -0.00031 0.00136 0.00105 2.03686 R12 2.09098 -0.00038 0.00040 -0.00420 -0.00380 2.08718 R13 2.93969 -0.00124 0.00019 -0.00583 -0.00564 2.93405 R14 2.73171 -0.00185 0.00041 -0.01160 -0.01119 2.72052 R15 2.09004 -0.00019 -0.00021 -0.00074 -0.00096 2.08908 R16 2.73142 -0.00094 0.00055 -0.00904 -0.00849 2.72294 R17 2.08409 -0.00015 -0.00005 -0.00080 -0.00086 2.08323 R18 2.08955 -0.00075 0.00009 -0.00312 -0.00303 2.08652 R19 2.92287 -0.00112 -0.00021 -0.00084 -0.00104 2.92183 R20 2.08544 -0.00041 -0.00023 -0.00065 -0.00087 2.08457 R21 2.08706 0.00013 -0.00004 0.00011 0.00007 2.08713 R22 2.71230 0.00056 -0.00049 0.00564 0.00514 2.71745 R23 2.71974 -0.00087 0.00061 -0.00641 -0.00581 2.71393 R24 2.08048 -0.00007 -0.00007 -0.00212 -0.00219 2.07829 R25 2.07742 0.00001 -0.00003 -0.00213 -0.00215 2.07526 A1 2.00074 0.00057 0.00013 0.00106 0.00114 2.00188 A2 2.07034 0.00054 -0.00051 0.00540 0.00494 2.07528 A3 2.21176 -0.00110 0.00035 -0.00620 -0.00580 2.20596 A4 1.89461 -0.00014 -0.00057 -0.00020 -0.00076 1.89385 A5 1.95765 0.00036 -0.00019 0.00123 0.00106 1.95871 A6 1.87343 -0.00015 0.00079 0.00183 0.00260 1.87603 A7 1.92386 -0.00024 -0.00158 0.00896 0.00737 1.93123 A8 1.85240 0.00048 -0.00010 -0.00067 -0.00077 1.85163 A9 1.95756 -0.00031 0.00163 -0.01120 -0.00956 1.94801 A10 1.88848 -0.00028 0.00078 0.00179 0.00253 1.89101 A11 1.95824 0.00035 -0.00035 0.00154 0.00122 1.95945 A12 1.87790 0.00001 -0.00041 -0.00011 -0.00051 1.87739 A13 1.93291 -0.00013 0.00163 -0.01000 -0.00834 1.92457 A14 1.85585 0.00035 -0.00016 -0.00194 -0.00210 1.85376 A15 1.94621 -0.00031 -0.00150 0.00864 0.00713 1.95334 A16 1.99995 0.00055 0.00010 0.00156 0.00162 2.00158 A17 2.21263 -0.00110 0.00042 -0.00699 -0.00649 2.20614 A18 2.07060 0.00055 -0.00064 0.00541 0.00485 2.07545 A19 1.95595 0.00025 -0.00036 0.00543 0.00507 1.96102 A20 1.91936 -0.00031 0.00030 -0.00446 -0.00416 1.91519 A21 1.91326 -0.00015 -0.00056 0.00057 0.00002 1.91328 A22 1.98680 0.00026 -0.00013 0.00541 0.00528 1.99208 A23 1.83697 -0.00021 0.00112 -0.01006 -0.00892 1.82804 A24 1.84539 0.00015 -0.00038 0.00265 0.00225 1.84764 A25 1.91354 -0.00035 -0.00069 0.00389 0.00319 1.91673 A26 1.95963 0.00030 -0.00019 0.00366 0.00346 1.96309 A27 1.91392 -0.00018 0.00059 -0.00655 -0.00592 1.90800 A28 1.99311 0.00011 0.00001 -0.00037 -0.00035 1.99276 A29 1.84133 0.00034 0.00001 0.00228 0.00227 1.84360 A30 1.83583 -0.00022 0.00037 -0.00384 -0.00347 1.83236 A31 1.92602 0.00000 0.00015 0.00001 0.00017 1.92619 A32 1.90499 -0.00008 -0.00071 0.00224 0.00154 1.90652 A33 1.92130 -0.00012 0.00038 -0.00501 -0.00464 1.91666 A34 1.85284 0.00003 0.00007 0.00093 0.00100 1.85384 A35 1.93220 0.00032 0.00032 0.00163 0.00196 1.93416 A36 1.92529 -0.00014 -0.00026 0.00047 0.00021 1.92551 A37 1.91780 -0.00061 -0.00061 0.00223 0.00161 1.91941 A38 1.92767 0.00012 -0.00039 0.00198 0.00160 1.92927 A39 1.90760 0.00020 0.00062 -0.00327 -0.00265 1.90495 A40 1.93530 0.00038 -0.00012 -0.00062 -0.00072 1.93458 A41 1.92283 0.00000 0.00040 -0.00014 0.00025 1.92308 A42 1.85158 -0.00006 0.00013 -0.00034 -0.00021 1.85137 A43 1.92376 -0.00054 0.00033 -0.00493 -0.00470 1.91906 A44 1.91905 0.00036 0.00036 -0.00099 -0.00076 1.91829 A45 1.89497 -0.00030 -0.00039 0.00146 0.00098 1.89594 A46 1.88480 -0.00008 0.00022 -0.00413 -0.00389 1.88091 A47 1.89262 0.00003 0.00027 -0.00304 -0.00275 1.88988 A48 1.87679 0.00036 0.00028 -0.00124 -0.00094 1.87585 A49 1.89287 0.00001 0.00004 0.00198 0.00204 1.89491 A50 2.01880 -0.00005 -0.00044 0.00490 0.00446 2.02325 D1 -0.97929 -0.00060 -0.00230 -0.01489 -0.01720 -0.99649 D2 -3.10935 -0.00044 0.00019 -0.02685 -0.02668 -3.13602 D3 1.01602 -0.00018 -0.00230 -0.01484 -0.01715 0.99887 D4 2.13586 -0.00017 0.00348 -0.00535 -0.00181 2.13405 D5 0.00580 -0.00001 0.00597 -0.01731 -0.01129 -0.00549 D6 -2.15201 0.00024 0.00348 -0.00530 -0.00176 -2.15378 D7 -0.01454 0.00030 0.00366 0.01709 0.02075 0.00621 D8 3.12944 0.00000 -0.00164 0.02599 0.02434 -3.12941 D9 -3.12717 -0.00020 -0.00269 0.00641 0.00381 -3.12336 D10 0.01681 -0.00050 -0.00799 0.01532 0.00740 0.02421 D11 -3.12051 -0.00003 -0.00069 0.00948 0.00877 -3.11174 D12 0.93421 -0.00032 -0.00048 0.00165 0.00114 0.93535 D13 -1.08757 -0.00023 0.00013 0.00067 0.00079 -1.08678 D14 -0.96998 0.00018 -0.00229 0.01663 0.01436 -0.95562 D15 3.08474 -0.00011 -0.00208 0.00880 0.00673 3.09146 D16 1.06296 -0.00002 -0.00147 0.00782 0.00638 1.06934 D17 1.15362 -0.00004 -0.00128 0.00779 0.00651 1.16013 D18 -1.07484 -0.00033 -0.00107 -0.00004 -0.00112 -1.07596 D19 -3.09663 -0.00024 -0.00046 -0.00102 -0.00146 -3.09809 D20 -0.95867 0.00041 -0.00030 0.00300 0.00271 -0.95596 D21 -3.09920 0.00027 0.00050 0.00095 0.00146 -3.09774 D22 1.15326 0.00015 0.00020 0.00215 0.00236 1.15561 D23 1.06475 0.00042 -0.00064 0.00332 0.00269 1.06744 D24 -1.07577 0.00028 0.00017 0.00127 0.00144 -1.07434 D25 -3.10650 0.00016 -0.00013 0.00247 0.00234 -3.10417 D26 -3.11654 0.00025 -0.00171 0.00741 0.00573 -3.11081 D27 1.02612 0.00011 -0.00090 0.00536 0.00447 1.03059 D28 -1.00461 0.00000 -0.00120 0.00656 0.00537 -0.99924 D29 1.00966 -0.00020 -0.00214 -0.01698 -0.01912 0.99053 D30 -2.13412 0.00008 0.00266 -0.02512 -0.02244 -2.15656 D31 -3.13592 -0.00033 0.00024 -0.02733 -0.02709 3.12017 D32 0.00349 -0.00005 0.00505 -0.03547 -0.03041 -0.02691 D33 -0.98890 -0.00048 -0.00213 -0.01555 -0.01769 -1.00659 D34 2.15051 -0.00020 0.00267 -0.02369 -0.02100 2.12951 D35 -0.95477 0.00035 -0.00028 0.00526 0.00501 -0.94976 D36 3.09334 0.00026 0.00040 -0.00019 0.00020 3.09355 D37 1.05918 0.00046 -0.00032 0.00651 0.00618 1.06536 D38 -3.10777 0.00019 -0.00145 0.00857 0.00716 -3.10062 D39 0.94034 0.00010 -0.00077 0.00311 0.00235 0.94269 D40 -1.09382 0.00030 -0.00149 0.00982 0.00833 -1.08549 D41 1.05826 0.00042 -0.00046 0.00502 0.00458 1.06283 D42 -1.17681 0.00032 0.00021 -0.00044 -0.00023 -1.17704 D43 3.07221 0.00053 -0.00050 0.00627 0.00575 3.07796 D44 3.08568 -0.00010 0.00004 -0.00060 -0.00058 3.08510 D45 -1.16771 -0.00011 -0.00020 0.00184 0.00162 -1.16609 D46 0.94780 -0.00042 -0.00073 0.00071 -0.00005 0.94776 D47 1.06550 0.00003 -0.00058 -0.00165 -0.00223 1.06327 D48 3.09529 0.00002 -0.00082 0.00079 -0.00002 3.09527 D49 -1.07238 -0.00028 -0.00135 -0.00034 -0.00169 -1.07407 D50 -1.04312 0.00014 -0.00161 0.00678 0.00519 -1.03793 D51 0.98667 0.00013 -0.00184 0.00923 0.00739 0.99406 D52 3.10218 -0.00017 -0.00237 0.00810 0.00573 3.10791 D53 0.00975 0.00008 0.00103 -0.00002 0.00101 0.01076 D54 2.22610 0.00027 0.00021 0.00786 0.00808 2.23418 D55 -2.04994 0.00028 0.00068 0.00445 0.00511 -2.04482 D56 -2.20150 -0.00021 0.00137 -0.00789 -0.00652 -2.20802 D57 0.01485 -0.00002 0.00055 0.00000 0.00055 0.01540 D58 2.02200 -0.00001 0.00101 -0.00341 -0.00242 2.01958 D59 2.07390 -0.00018 0.00031 -0.00015 0.00015 2.07405 D60 -1.99294 0.00001 -0.00051 0.00773 0.00722 -1.98572 D61 0.01421 0.00002 -0.00005 0.00432 0.00425 0.01846 D62 2.06658 -0.00062 0.00107 -0.02410 -0.02306 2.04352 D63 -2.10990 -0.00052 0.00099 -0.02316 -0.02217 -2.13207 D64 -0.00163 -0.00026 0.00121 -0.02061 -0.01941 -0.02104 D65 -2.08134 0.00056 -0.00065 0.01117 0.01053 -2.07081 D66 -0.02190 0.00025 -0.00116 0.01371 0.01254 -0.00937 D67 2.09108 0.00043 -0.00096 0.01252 0.01154 2.10262 D68 0.00389 0.00016 0.00124 0.00168 0.00292 0.00682 D69 2.13990 0.00015 0.00027 0.00529 0.00556 2.14546 D70 -2.09885 0.00031 0.00061 0.00441 0.00502 -2.09383 D71 -2.13034 0.00004 0.00057 0.00398 0.00455 -2.12579 D72 0.00567 0.00003 -0.00040 0.00759 0.00719 0.01286 D73 2.05010 0.00018 -0.00007 0.00671 0.00664 2.05675 D74 2.10722 -0.00011 0.00044 0.00155 0.00199 2.10921 D75 -2.03996 -0.00012 -0.00053 0.00516 0.00463 -2.03533 D76 0.00448 0.00003 -0.00019 0.00427 0.00408 0.00856 D77 0.02161 -0.00042 0.00193 -0.02688 -0.02493 -0.00332 D78 -2.00841 -0.00064 0.00169 -0.02398 -0.02227 -2.03067 D79 2.07496 -0.00055 0.00192 -0.02540 -0.02349 2.05147 D80 -0.01186 0.00042 -0.00196 0.02970 0.02774 0.01589 D81 2.02332 0.00036 -0.00176 0.02494 0.02318 2.04650 D82 -2.06504 0.00054 -0.00209 0.03141 0.02934 -2.03570 Item Value Threshold Converged? Maximum Force 0.006144 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.056831 0.001800 NO RMS Displacement 0.010508 0.001200 NO Predicted change in Energy=-1.952432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127721 0.664335 1.601383 2 6 0 0.078515 1.674745 2.711101 3 6 0 -1.312755 2.547168 0.690258 4 6 0 -0.846437 1.111216 0.564666 5 1 0 0.308819 -0.316230 1.701738 6 1 0 -1.114541 0.551386 -0.316524 7 6 0 0.759125 2.935420 2.110072 8 1 0 0.967423 3.705102 2.874335 9 6 0 -0.065859 3.449675 0.899446 10 1 0 -0.324992 4.523115 0.951342 11 1 0 -1.883839 2.881803 -0.196819 12 1 0 0.681721 1.264959 3.543586 13 6 0 -2.150985 2.655836 1.994882 14 1 0 -2.466492 3.698762 2.162352 15 1 0 -3.078427 2.067530 1.881436 16 6 0 -1.326017 2.132116 3.193119 17 1 0 -1.234214 2.905446 3.974385 18 1 0 -1.842111 1.278361 3.667028 19 8 0 0.805191 3.331408 -0.242276 20 8 0 2.051832 2.582473 1.583872 21 6 0 2.080497 2.806952 0.165667 22 1 0 2.839201 3.578353 -0.031391 23 1 0 2.233689 1.843157 -0.337953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514905 0.000000 3 C 2.404062 2.603951 0.000000 4 C 1.338297 2.404222 1.514987 0.000000 5 H 1.078028 2.244067 3.442621 2.159896 0.000000 6 H 2.159847 3.442649 2.244114 1.077861 2.617650 7 C 2.490600 1.553630 2.541515 2.879901 3.307981 8 H 3.473616 2.222420 3.363066 3.918278 4.240265 9 C 2.873093 2.540337 1.553393 2.487925 3.868604 10 H 3.918118 3.372354 2.224457 3.473108 4.938022 11 H 3.351813 3.709963 1.106808 2.188845 4.317370 12 H 2.188173 1.106713 3.709916 3.351548 2.455936 13 C 2.866098 2.538932 1.554503 2.476533 3.869075 14 H 3.871987 3.297700 2.196438 3.445661 4.902517 15 H 3.279338 3.287690 2.183244 2.762282 4.145846 16 C 2.474656 1.553783 2.537076 2.860245 3.300198 17 H 3.446454 2.198583 3.304546 3.872444 4.233801 18 H 2.753734 2.181679 3.278910 3.262508 3.321383 19 O 3.373823 3.463383 2.443430 2.882409 4.163032 20 O 2.903448 2.447160 3.481414 3.406368 3.384445 21 C 3.395337 3.430606 3.443377 3.406121 3.905461 22 H 4.467670 4.332016 4.338532 4.475039 4.957252 23 H 3.275194 3.737628 3.759005 3.292056 3.539550 6 7 8 9 10 6 H 0.000000 7 C 3.883634 0.000000 8 H 4.945915 1.104489 0.000000 9 C 3.313366 1.552634 2.243458 0.000000 10 H 4.243289 2.244713 2.457108 1.105493 0.000000 11 H 2.457030 3.508544 4.270773 2.197573 2.538146 12 H 4.316966 2.202588 2.546334 3.510462 4.283547 13 C 3.293255 2.925777 3.405710 2.485540 2.812464 14 H 4.228307 3.315121 3.506955 2.723971 2.594634 15 H 3.314600 3.941105 4.476203 3.456905 3.804783 16 C 3.855000 2.483164 2.799245 2.929999 3.427023 17 H 4.895695 2.729461 2.587811 3.334140 3.547157 18 H 4.114188 3.454907 3.796171 3.940709 4.495000 19 O 3.379261 2.385890 3.143124 1.440917 2.030321 20 O 4.214587 1.439636 2.025224 2.388535 3.132966 21 C 3.940603 2.354408 3.063085 2.357619 3.057593 22 H 4.987575 3.053840 3.458736 3.053259 3.445352 23 H 3.588840 3.059445 3.922889 3.065938 3.923175 11 12 13 14 15 11 H 0.000000 12 H 4.815280 0.000000 13 C 2.219455 3.515287 0.000000 14 H 2.563708 4.212178 1.102400 0.000000 15 H 2.531645 4.188744 1.104139 1.764736 0.000000 16 C 3.516373 2.214905 1.546165 2.194889 2.189891 17 H 4.221554 2.558826 2.195725 2.330520 2.912672 18 H 4.183550 2.526884 2.188359 2.917574 2.310759 19 O 2.726737 4.314882 3.768321 4.076898 4.603263 20 O 4.330124 2.730115 4.223503 4.689989 5.164617 21 C 3.981577 3.967954 4.612407 5.045511 5.486812 22 H 4.776992 4.773570 5.464318 5.742594 6.399985 23 H 4.248852 4.220102 5.032686 5.637952 5.761476 16 17 18 19 20 16 C 0.000000 17 H 1.103106 0.000000 18 H 1.104464 1.763919 0.000000 19 O 4.216905 4.703280 5.148385 0.000000 20 O 3.768602 4.076391 4.604676 2.334489 0.000000 21 C 4.607082 5.050083 5.475671 1.438011 1.436147 22 H 5.462426 5.752543 6.393977 2.059770 2.054459 23 H 5.022297 5.634808 5.742039 2.065104 2.067141 21 22 23 21 C 0.000000 22 H 1.099783 0.000000 23 H 1.098182 1.863204 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631420 0.650306 1.477580 2 6 0 -0.731073 1.301483 0.113404 3 6 0 -0.746713 -1.302203 0.079749 4 6 0 -0.643831 -0.687827 1.460742 5 1 0 -0.548557 1.278246 2.349916 6 1 0 -0.593794 -1.338823 2.318347 7 6 0 0.437302 0.780640 -0.768291 8 1 0 0.442925 1.240173 -1.772628 9 6 0 0.433074 -0.771941 -0.780457 10 1 0 0.451764 -1.216840 -1.792302 11 1 0 -0.731806 -2.408478 0.110682 12 1 0 -0.711471 2.406336 0.174486 13 6 0 -2.044372 -0.757611 -0.580540 14 1 0 -2.135305 -1.131776 -1.613505 15 1 0 -2.921405 -1.145914 -0.033587 16 6 0 -2.036648 0.788319 -0.554712 17 1 0 -2.136901 1.198406 -1.573840 18 1 0 -2.906127 1.164322 0.013151 19 8 0 1.679599 -1.168314 -0.176051 20 8 0 1.694408 1.166120 -0.182080 21 6 0 2.440640 -0.003782 0.188035 22 1 0 3.365458 -0.007654 -0.407128 23 1 0 2.571412 -0.004746 1.278402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0434310 1.1588171 1.0449361 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 387.4587556480 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001404 -0.000206 0.001948 Ang= -0.28 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) = -0.112263580276 A.U. after 12 cycles NFock= 11 Conv=0.28D-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 0.002199258 -0.001177870 0.002617238 2 6 -0.000643166 0.000271406 0.000426699 3 6 -0.000559692 0.000240226 0.000476464 4 6 -0.002864380 0.000833792 -0.002231472 5 1 -0.000174555 -0.000242807 0.000152573 6 1 0.000501136 0.000092566 -0.000512026 7 6 -0.001199306 -0.001194508 0.002072114 8 1 -0.000425510 0.000629450 0.001049190 9 6 -0.001495521 -0.000281780 -0.000226674 10 1 -0.000596719 0.000204477 0.000378312 11 1 -0.000363032 -0.000105625 0.000053548 12 1 0.000359212 0.000112382 -0.000011102 13 6 0.000534028 -0.000010207 -0.000547489 14 1 -0.000075669 0.000125199 -0.000034367 15 1 -0.000069787 -0.000089873 -0.000008084 16 6 -0.000502152 -0.000077381 0.000358292 17 1 0.000219422 -0.000116506 -0.000279949 18 1 -0.000055221 -0.000127561 0.000094487 19 8 0.002278063 0.001706925 -0.000925354 20 8 0.002048523 0.001013410 -0.000377643 21 6 0.000215366 -0.001081891 -0.001528862 22 1 0.000656879 -0.000084531 -0.000782360 23 1 0.000012824 -0.000639293 -0.000213535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002864380 RMS 0.000943695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003346894 RMS 0.000553789 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.50D-04 DEPred=-1.95D-04 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 4.0363D+00 3.5698D-01 Trust test= 7.68D-01 RLast= 1.19D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00439 0.00546 0.00746 0.00816 0.01449 Eigenvalues --- 0.01898 0.02103 0.02955 0.03376 0.03816 Eigenvalues --- 0.04260 0.04540 0.04772 0.04926 0.05006 Eigenvalues --- 0.05096 0.05197 0.05712 0.07060 0.07547 Eigenvalues --- 0.07797 0.07970 0.07979 0.08041 0.08579 Eigenvalues --- 0.08813 0.08984 0.09309 0.10128 0.10948 Eigenvalues --- 0.12313 0.12676 0.12921 0.14968 0.16000 Eigenvalues --- 0.16720 0.18621 0.23934 0.24906 0.25791 Eigenvalues --- 0.27251 0.27471 0.27690 0.29471 0.29891 Eigenvalues --- 0.30589 0.30852 0.31452 0.31462 0.31511 Eigenvalues --- 0.31581 0.31582 0.31583 0.31586 0.31841 Eigenvalues --- 0.32076 0.35776 0.37229 0.37675 0.40815 Eigenvalues --- 0.45144 0.54510 0.81195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.83051072D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82837 0.26469 -0.09306 Iteration 1 RMS(Cart)= 0.00817562 RMS(Int)= 0.00006927 Iteration 2 RMS(Cart)= 0.00007798 RMS(Int)= 0.00003050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86276 0.00007 0.00051 -0.00136 -0.00084 2.86191 R2 2.52901 0.00335 0.00425 0.00105 0.00530 2.53432 R3 2.03718 0.00016 0.00021 0.00149 0.00171 2.03888 R4 2.93594 0.00037 0.00141 -0.00268 -0.00126 2.93467 R5 2.09139 0.00015 0.00017 0.00017 0.00035 2.09173 R6 2.93622 0.00026 -0.00006 0.00204 0.00198 2.93820 R7 2.86291 -0.00001 0.00056 -0.00144 -0.00088 2.86203 R8 2.93549 0.00083 0.00021 0.00250 0.00270 2.93818 R9 2.09156 0.00011 0.00019 0.00018 0.00037 2.09193 R10 2.93758 -0.00030 0.00127 -0.00390 -0.00261 2.93498 R11 2.03686 0.00025 0.00013 0.00183 0.00196 2.03882 R12 2.08718 0.00108 0.00025 0.00044 0.00070 2.08788 R13 2.93405 0.00121 0.00078 0.00029 0.00106 2.93511 R14 2.72052 0.00305 0.00150 0.00059 0.00210 2.72262 R15 2.08908 0.00036 0.00038 0.00066 0.00104 2.09012 R16 2.72294 0.00284 0.00091 0.00174 0.00265 2.72559 R17 2.08323 0.00013 0.00020 0.00003 0.00023 2.08347 R18 2.08652 0.00011 0.00043 -0.00148 -0.00106 2.08547 R19 2.92183 0.00058 0.00039 0.00001 0.00041 2.92224 R20 2.08457 -0.00026 0.00038 -0.00096 -0.00058 2.08399 R21 2.08713 0.00016 0.00003 0.00064 0.00066 2.08780 R22 2.71745 0.00051 -0.00039 0.00089 0.00049 2.71794 R23 2.71393 0.00169 0.00039 0.00046 0.00085 2.71477 R24 2.07829 0.00053 0.00044 0.00126 0.00171 2.07999 R25 2.07526 0.00066 0.00040 0.00155 0.00194 2.07720 A1 2.00188 -0.00025 -0.00033 -0.00061 -0.00093 2.00094 A2 2.07528 0.00011 -0.00033 0.00471 0.00428 2.07956 A3 2.20596 0.00013 0.00064 -0.00417 -0.00363 2.20234 A4 1.89385 0.00026 0.00070 0.00146 0.00217 1.89602 A5 1.95871 -0.00015 0.00001 0.00094 0.00089 1.95960 A6 1.87603 -0.00010 -0.00124 -0.00031 -0.00154 1.87449 A7 1.93123 -0.00012 0.00033 0.00198 0.00230 1.93353 A8 1.85163 -0.00021 0.00023 0.00035 0.00057 1.85220 A9 1.94801 0.00031 0.00000 -0.00439 -0.00437 1.94364 A10 1.89101 0.00025 -0.00122 0.00079 -0.00040 1.89061 A11 1.95945 -0.00015 0.00014 0.00038 0.00048 1.95993 A12 1.87739 -0.00006 0.00050 0.00010 0.00058 1.87797 A13 1.92457 0.00014 -0.00021 -0.00337 -0.00358 1.92099 A14 1.85376 -0.00024 0.00052 -0.00043 0.00008 1.85384 A15 1.95334 0.00006 0.00028 0.00253 0.00282 1.95615 A16 2.00158 -0.00029 -0.00038 -0.00006 -0.00043 2.00115 A17 2.20614 0.00016 0.00069 -0.00460 -0.00400 2.20214 A18 2.07545 0.00013 -0.00019 0.00472 0.00445 2.07990 A19 1.96102 -0.00041 -0.00051 -0.00085 -0.00137 1.95964 A20 1.91519 0.00016 0.00041 -0.00192 -0.00149 1.91370 A21 1.91328 0.00065 0.00056 0.00504 0.00562 1.91890 A22 1.99208 -0.00002 -0.00078 0.00144 0.00067 1.99275 A23 1.82804 0.00038 0.00040 -0.00107 -0.00065 1.82739 A24 1.84764 -0.00073 -0.00001 -0.00237 -0.00241 1.84523 A25 1.91673 -0.00004 0.00014 0.00117 0.00131 1.91804 A26 1.96309 -0.00030 -0.00040 -0.00101 -0.00142 1.96168 A27 1.90800 0.00056 0.00042 -0.00140 -0.00095 1.90705 A28 1.99276 -0.00008 0.00005 -0.00165 -0.00160 1.99116 A29 1.84360 -0.00021 -0.00040 0.00144 0.00101 1.84461 A30 1.83236 0.00012 0.00023 0.00157 0.00180 1.83416 A31 1.92619 -0.00017 -0.00018 -0.00080 -0.00099 1.92519 A32 1.90652 -0.00012 0.00045 0.00064 0.00109 1.90761 A33 1.91666 0.00043 0.00042 -0.00098 -0.00056 1.91610 A34 1.85384 0.00007 -0.00024 0.00041 0.00017 1.85401 A35 1.93416 -0.00015 -0.00066 0.00129 0.00062 1.93478 A36 1.92551 -0.00007 0.00022 -0.00051 -0.00029 1.92522 A37 1.91941 0.00008 0.00033 0.00054 0.00086 1.92027 A38 1.92927 -0.00018 0.00012 -0.00097 -0.00085 1.92842 A39 1.90495 0.00000 -0.00017 -0.00105 -0.00121 1.90373 A40 1.93458 -0.00006 0.00024 -0.00050 -0.00027 1.93432 A41 1.92308 0.00010 -0.00045 0.00102 0.00059 1.92367 A42 1.85137 0.00006 -0.00010 0.00095 0.00085 1.85222 A43 1.91906 0.00095 0.00048 -0.00040 -0.00006 1.91900 A44 1.91829 0.00088 -0.00023 0.00252 0.00214 1.92043 A45 1.89594 -0.00090 0.00022 -0.00159 -0.00148 1.89446 A46 1.88091 0.00006 0.00045 -0.00075 -0.00028 1.88063 A47 1.88988 0.00038 0.00020 0.00106 0.00129 1.89116 A48 1.87585 0.00046 -0.00012 -0.00048 -0.00057 1.87528 A49 1.89491 0.00031 -0.00039 0.00353 0.00315 1.89806 A50 2.02325 -0.00037 -0.00032 -0.00187 -0.00219 2.02106 D1 -0.99649 0.00006 0.00526 -0.00368 0.00160 -0.99489 D2 -3.13602 0.00012 0.00438 -0.00783 -0.00343 -3.13945 D3 0.99887 -0.00010 0.00525 -0.00271 0.00255 1.00143 D4 2.13405 0.00011 -0.00318 -0.01039 -0.01363 2.12042 D5 -0.00549 0.00017 -0.00406 -0.01453 -0.01866 -0.02415 D6 -2.15378 -0.00006 -0.00319 -0.00941 -0.01267 -2.16645 D7 0.00621 0.00003 -0.00724 0.00257 -0.00467 0.00154 D8 -3.12941 -0.00020 -0.00253 -0.01003 -0.01256 3.14122 D9 -3.12336 -0.00002 0.00205 0.00979 0.01175 -3.11161 D10 0.02421 -0.00025 0.00676 -0.00281 0.00386 0.02807 D11 -3.11174 -0.00014 -0.00081 0.00177 0.00097 -3.11077 D12 0.93535 0.00008 0.00029 0.00206 0.00234 0.93769 D13 -1.08678 0.00049 -0.00026 0.00313 0.00290 -1.08388 D14 -0.95562 -0.00023 -0.00017 0.00523 0.00506 -0.95056 D15 3.09146 -0.00001 0.00093 0.00551 0.00644 3.09790 D16 1.06934 0.00041 0.00038 0.00658 0.00699 1.07633 D17 1.16013 -0.00004 0.00017 0.00126 0.00143 1.16156 D18 -1.07596 0.00018 0.00127 0.00155 0.00280 -1.07316 D19 -3.09809 0.00059 0.00072 0.00262 0.00336 -3.09473 D20 -0.95596 -0.00024 -0.00016 0.00048 0.00031 -0.95565 D21 -3.09774 -0.00009 -0.00076 0.00140 0.00064 -3.09710 D22 1.15561 -0.00007 -0.00061 0.00142 0.00081 1.15643 D23 1.06744 -0.00009 0.00018 0.00219 0.00236 1.06980 D24 -1.07434 0.00006 -0.00042 0.00310 0.00268 -1.07165 D25 -3.10417 0.00008 -0.00027 0.00312 0.00285 -3.10131 D26 -3.11081 -0.00018 0.00073 0.00232 0.00303 -3.10778 D27 1.03059 -0.00004 0.00014 0.00323 0.00335 1.03395 D28 -0.99924 -0.00001 0.00029 0.00326 0.00352 -0.99571 D29 0.99053 -0.00012 0.00543 -0.00395 0.00148 0.99201 D30 -2.15656 0.00009 0.00118 0.00760 0.00875 -2.14781 D31 3.12017 0.00013 0.00440 -0.00740 -0.00299 3.11718 D32 -0.02691 0.00034 0.00015 0.00415 0.00427 -0.02264 D33 -1.00659 0.00007 0.00517 -0.00389 0.00129 -1.00530 D34 2.12951 0.00028 0.00092 0.00766 0.00855 2.13806 D35 -0.94976 -0.00017 -0.00058 0.00225 0.00167 -0.94809 D36 3.09355 0.00021 -0.00044 0.00429 0.00386 3.09741 D37 1.06536 -0.00012 -0.00074 0.00385 0.00309 1.06845 D38 -3.10062 -0.00023 0.00023 0.00340 0.00362 -3.09700 D39 0.94269 0.00014 0.00038 0.00545 0.00581 0.94850 D40 -1.08549 -0.00018 0.00007 0.00500 0.00503 -1.08046 D41 1.06283 -0.00024 -0.00032 0.00252 0.00220 1.06503 D42 -1.17704 0.00014 -0.00018 0.00457 0.00439 -1.17265 D43 3.07796 -0.00019 -0.00048 0.00412 0.00361 3.08157 D44 3.08510 0.00020 0.00006 0.00216 0.00223 3.08733 D45 -1.16609 0.00011 -0.00008 0.00257 0.00250 -1.16359 D46 0.94776 0.00022 0.00074 0.00174 0.00249 0.95024 D47 1.06327 0.00006 0.00097 0.00142 0.00238 1.06565 D48 3.09527 -0.00003 0.00083 0.00183 0.00265 3.09791 D49 -1.07407 0.00008 0.00165 0.00099 0.00263 -1.07144 D50 -1.03793 0.00000 0.00072 0.00436 0.00508 -1.03285 D51 0.99406 -0.00008 0.00058 0.00477 0.00535 0.99941 D52 3.10791 0.00002 0.00140 0.00393 0.00533 3.11324 D53 0.01076 0.00005 -0.00121 -0.00157 -0.00279 0.00798 D54 2.23418 -0.00046 -0.00160 -0.00327 -0.00488 2.22930 D55 -2.04482 -0.00048 -0.00156 -0.00132 -0.00290 -2.04772 D56 -2.20802 0.00048 -0.00025 0.00004 -0.00021 -2.20823 D57 0.01540 -0.00002 -0.00064 -0.00166 -0.00231 0.01309 D58 2.01958 -0.00005 -0.00060 0.00029 -0.00033 2.01925 D59 2.07405 0.00049 -0.00034 0.00206 0.00173 2.07578 D60 -1.98572 -0.00002 -0.00073 0.00036 -0.00036 -1.98608 D61 0.01846 -0.00004 -0.00068 0.00231 0.00162 0.02008 D62 2.04352 -0.00026 0.00288 -0.02155 -0.01867 2.02485 D63 -2.13207 -0.00019 0.00281 -0.02055 -0.01774 -2.14982 D64 -0.02104 -0.00038 0.00211 -0.02055 -0.01844 -0.03949 D65 -2.07081 0.00028 -0.00115 0.01523 0.01409 -2.05672 D66 -0.00937 0.00041 -0.00099 0.01669 0.01571 0.00634 D67 2.10262 0.00028 -0.00102 0.01627 0.01524 2.11786 D68 0.00682 0.00005 -0.00175 -0.00063 -0.00239 0.00443 D69 2.14546 -0.00016 -0.00122 -0.00183 -0.00306 2.14241 D70 -2.09383 -0.00006 -0.00147 -0.00033 -0.00181 -2.09564 D71 -2.12579 0.00008 -0.00135 0.00018 -0.00117 -2.12696 D72 0.01286 -0.00013 -0.00083 -0.00101 -0.00184 0.01101 D73 2.05675 -0.00003 -0.00107 0.00049 -0.00059 2.05616 D74 2.10921 0.00014 -0.00079 -0.00079 -0.00158 2.10763 D75 -2.03533 -0.00007 -0.00026 -0.00199 -0.00225 -2.03758 D76 0.00856 0.00003 -0.00051 -0.00049 -0.00100 0.00756 D77 -0.00332 -0.00066 0.00234 -0.02994 -0.02759 -0.03091 D78 -2.03067 -0.00076 0.00212 -0.02814 -0.02599 -2.05666 D79 2.05147 -0.00058 0.00211 -0.02603 -0.02393 2.02753 D80 0.01589 0.00064 -0.00279 0.03152 0.02874 0.04463 D81 2.04650 0.00048 -0.00221 0.02956 0.02734 2.07384 D82 -2.03570 0.00052 -0.00293 0.02919 0.02628 -2.00942 Item Value Threshold Converged? Maximum Force 0.003347 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.045165 0.001800 NO RMS Displacement 0.008168 0.001200 NO Predicted change in Energy=-1.001818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125398 0.665868 1.603621 2 6 0 0.079619 1.676826 2.712458 3 6 0 -1.312477 2.548848 0.691328 4 6 0 -0.843139 1.114580 0.563399 5 1 0 0.320383 -0.312379 1.695295 6 1 0 -1.099536 0.554408 -0.322315 7 6 0 0.760399 2.938017 2.114444 8 1 0 0.967274 3.705837 2.881493 9 6 0 -0.066292 3.453766 0.904899 10 1 0 -0.329372 4.526519 0.962516 11 1 0 -1.878959 2.886272 -0.197885 12 1 0 0.677768 1.266860 3.548740 13 6 0 -2.152855 2.653613 1.993242 14 1 0 -2.471965 3.695713 2.159830 15 1 0 -3.077686 2.062419 1.878928 16 6 0 -1.327399 2.132246 3.192448 17 1 0 -1.237247 2.906439 3.972618 18 1 0 -1.841402 1.277021 3.666800 19 8 0 0.804886 3.341728 -0.239123 20 8 0 2.054763 2.592994 1.584040 21 6 0 2.075189 2.799874 0.162566 22 1 0 2.845281 3.557124 -0.049656 23 1 0 2.209788 1.828492 -0.333983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514459 0.000000 3 C 2.405629 2.604481 0.000000 4 C 1.341102 2.405422 1.514520 0.000000 5 H 1.078931 2.247114 3.443952 2.161292 0.000000 6 H 2.161157 3.443846 2.247356 1.078899 2.615003 7 C 2.491634 1.552961 2.544313 2.881319 3.306717 8 H 3.473946 2.221124 3.366410 3.919919 4.239292 9 C 2.874731 2.538913 1.554820 2.488353 3.867569 10 H 3.918833 3.369024 2.225134 3.473410 4.937011 11 H 3.354191 3.710645 1.107003 2.188920 4.318866 12 H 2.188551 1.106897 3.710710 3.353894 2.461093 13 C 2.865923 2.540733 1.553123 2.475566 3.873343 14 H 3.872429 3.300286 2.194586 3.444403 4.906914 15 H 3.277522 3.288165 2.182423 2.760836 4.149730 16 C 2.473751 1.554831 2.535623 2.860429 3.306486 17 H 3.445070 2.198656 3.301574 3.871543 4.239481 18 H 2.752251 2.181956 3.278832 3.264049 3.329616 19 O 3.379550 3.465507 2.444918 2.884478 4.162837 20 O 2.909863 2.452323 3.483847 3.409582 3.385505 21 C 3.387212 3.427169 3.437861 3.393747 3.887766 22 H 4.462917 4.337475 4.341962 4.466128 4.938929 23 H 3.249477 3.720407 3.738520 3.261185 3.503020 6 7 8 9 10 6 H 0.000000 7 C 3.883137 0.000000 8 H 4.946473 1.104857 0.000000 9 C 3.313597 1.553195 2.244710 0.000000 10 H 4.245187 2.244522 2.457089 1.106043 0.000000 11 H 2.461823 3.509381 4.272622 2.196348 2.537353 12 H 4.318734 2.203814 2.545121 3.510851 4.281152 13 C 3.298173 2.929612 3.410480 2.485655 2.809851 14 H 4.232305 3.320293 3.514153 2.724088 2.591236 15 H 3.321543 3.943734 4.479695 3.457321 3.803265 16 C 3.859412 2.484002 2.799716 2.927403 3.420702 17 H 4.898720 2.728442 2.586408 3.328904 3.536893 18 H 4.121356 3.455154 3.795328 3.939204 4.489835 19 O 3.376817 2.388355 3.145980 1.442320 2.033275 20 O 4.211843 1.440746 2.025941 2.387684 3.131919 21 C 3.918687 2.357453 3.072590 2.358935 3.066454 22 H 4.965101 3.068120 3.484345 3.065798 3.470252 23 H 3.546132 3.053943 3.925245 3.058902 3.925251 11 12 13 14 15 11 H 0.000000 12 H 4.816279 0.000000 13 C 2.220402 3.514979 0.000000 14 H 2.562356 4.212982 1.102522 0.000000 15 H 2.535514 4.186241 1.103581 1.764498 0.000000 16 C 3.516694 2.212811 1.546381 2.195623 2.189455 17 H 4.219632 2.556398 2.195492 2.331026 2.912580 18 H 4.186513 2.521955 2.189247 2.918670 2.311219 19 O 2.722529 4.320780 3.768976 4.076522 4.604034 20 O 4.328445 2.741312 4.227904 4.694550 5.168220 21 C 3.971483 3.971032 4.609677 5.046603 5.481045 22 H 4.773936 4.784546 5.474590 5.759700 6.405866 23 H 4.225551 4.211657 5.012929 5.623561 5.736644 16 17 18 19 20 16 C 0.000000 17 H 1.102799 0.000000 18 H 1.104815 1.764519 0.000000 19 O 4.217246 4.700908 5.149960 0.000000 20 O 3.773366 4.079324 4.609748 2.333820 0.000000 21 C 4.604728 5.049761 5.471601 1.438273 1.436595 22 H 5.472914 5.767939 6.401243 2.060463 2.055098 23 H 5.003967 5.620572 5.720361 2.067034 2.070581 21 22 23 21 C 0.000000 22 H 1.100685 0.000000 23 H 1.099209 1.863561 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630429 0.652252 1.477885 2 6 0 -0.731009 1.302193 0.113683 3 6 0 -0.746442 -1.302023 0.079887 4 6 0 -0.639468 -0.688707 1.460528 5 1 0 -0.535146 1.277351 2.352108 6 1 0 -0.577103 -1.337125 2.320580 7 6 0 0.436250 0.784230 -0.770007 8 1 0 0.438581 1.246028 -1.773722 9 6 0 0.430950 -0.768890 -0.784394 10 1 0 0.443417 -1.210934 -1.798186 11 1 0 -0.725569 -2.408445 0.109063 12 1 0 -0.717885 2.407398 0.173442 13 6 0 -2.045893 -0.759711 -0.575486 14 1 0 -2.139710 -1.136003 -1.607551 15 1 0 -2.920790 -1.146796 -0.025385 16 6 0 -2.038151 0.786470 -0.551831 17 1 0 -2.139381 1.194741 -1.571259 18 1 0 -2.906459 1.163981 0.017505 19 8 0 1.680423 -1.168738 -0.185038 20 8 0 1.698644 1.165007 -0.189388 21 6 0 2.435576 -0.005941 0.197417 22 1 0 3.373625 -0.010641 -0.378387 23 1 0 2.545581 -0.008938 1.291104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0416609 1.1586110 1.0450119 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 387.3999162905 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000123 -0.000498 -0.000033 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) = -0.112414449373 A.U. after 12 cycles NFock= 11 Conv=0.26D-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 0.001546015 0.000089456 -0.000747636 2 6 -0.001420522 -0.000406678 0.000920495 3 6 0.000351020 0.000358867 -0.000067649 4 6 -0.000733872 -0.000670036 -0.000020760 5 1 -0.000736230 0.000206091 0.000560317 6 1 0.000223069 0.000562817 0.000087340 7 6 -0.000942716 -0.001071053 0.000815432 8 1 -0.000265293 0.000496594 0.000786687 9 6 -0.001363646 -0.000566949 -0.000611925 10 1 -0.000311207 -0.000136258 0.000027601 11 1 -0.000538932 -0.000246674 0.000193255 12 1 0.000597684 0.000137526 -0.000243957 13 6 0.000621147 0.000183105 -0.000104826 14 1 -0.000118629 0.000093943 0.000110718 15 1 -0.000325941 -0.000232859 -0.000055296 16 6 -0.000314168 -0.000117438 0.000224940 17 1 0.000172415 -0.000055083 -0.000159300 18 1 -0.000024239 0.000071658 -0.000015793 19 8 0.001902953 0.001987418 0.000114101 20 8 0.001641456 0.001019220 -0.000106491 21 6 -0.000008607 -0.001083439 -0.001379257 22 1 0.000229369 -0.000373987 -0.000550015 23 1 -0.000181125 -0.000246240 0.000222019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987418 RMS 0.000676052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001978051 RMS 0.000321677 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.51D-04 DEPred=-1.00D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.95D-02 DXNew= 4.0363D+00 2.6860D-01 Trust test= 1.51D+00 RLast= 8.95D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00243 0.00542 0.00629 0.00832 0.01093 Eigenvalues --- 0.01835 0.02103 0.02907 0.03374 0.03858 Eigenvalues --- 0.04239 0.04724 0.04849 0.04928 0.05061 Eigenvalues --- 0.05167 0.05317 0.05715 0.07038 0.07537 Eigenvalues --- 0.07793 0.07966 0.07988 0.08062 0.08668 Eigenvalues --- 0.08802 0.09116 0.09253 0.10178 0.10989 Eigenvalues --- 0.12349 0.12616 0.12943 0.15993 0.16278 Eigenvalues --- 0.16708 0.18601 0.23381 0.25026 0.25817 Eigenvalues --- 0.27368 0.27566 0.27847 0.29613 0.29892 Eigenvalues --- 0.30575 0.30958 0.31461 0.31504 0.31578 Eigenvalues --- 0.31582 0.31583 0.31586 0.31684 0.31888 Eigenvalues --- 0.33260 0.35368 0.37230 0.38360 0.40320 Eigenvalues --- 0.43499 0.54304 0.80674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-6.61997065D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.49658 -1.26541 -0.04534 -0.18583 Iteration 1 RMS(Cart)= 0.04304721 RMS(Int)= 0.00215270 Iteration 2 RMS(Cart)= 0.00257999 RMS(Int)= 0.00077302 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00077302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86191 0.00000 -0.00191 -0.00343 -0.00538 2.85653 R2 2.53432 0.00034 0.00822 0.00396 0.01210 2.54642 R3 2.03888 -0.00044 0.00348 0.00199 0.00547 2.04435 R4 2.93467 0.00020 -0.00255 -0.00364 -0.00625 2.92842 R5 2.09173 0.00009 0.00042 0.00086 0.00128 2.09301 R6 2.93820 0.00002 0.00469 0.00482 0.00955 2.94775 R7 2.86203 0.00005 -0.00206 -0.00338 -0.00548 2.85655 R8 2.93818 0.00022 0.00548 0.00594 0.01129 2.94947 R9 2.09193 0.00005 0.00056 0.00078 0.00133 2.09327 R10 2.93498 0.00004 -0.00387 -0.00502 -0.00867 2.92630 R11 2.03882 -0.00042 0.00379 0.00274 0.00653 2.04535 R12 2.08788 0.00084 -0.00064 0.00205 0.00141 2.08928 R13 2.93511 0.00066 -0.00009 0.00249 0.00233 2.93745 R14 2.72262 0.00198 -0.00028 0.00181 0.00149 2.72411 R15 2.09012 -0.00006 0.00176 0.00035 0.00212 2.09223 R16 2.72559 0.00142 0.00091 0.00230 0.00337 2.72896 R17 2.08347 0.00014 0.00025 0.00063 0.00088 2.08435 R18 2.08547 0.00040 -0.00246 -0.00163 -0.00409 2.08137 R19 2.92224 0.00009 0.00078 0.00011 0.00126 2.92350 R20 2.08399 -0.00014 -0.00062 -0.00210 -0.00272 2.08127 R21 2.08780 -0.00005 0.00109 0.00069 0.00178 2.08958 R22 2.71794 0.00009 0.00291 0.00343 0.00623 2.72417 R23 2.71477 0.00095 -0.00130 -0.00033 -0.00186 2.71291 R24 2.07999 0.00001 0.00218 0.00141 0.00360 2.08359 R25 2.07720 0.00010 0.00246 0.00223 0.00469 2.08190 A1 2.00094 0.00004 -0.00140 -0.00073 -0.00204 1.99891 A2 2.07956 -0.00030 0.00858 0.00964 0.01786 2.09742 A3 2.20234 0.00026 -0.00747 -0.00770 -0.01553 2.18680 A4 1.89602 -0.00010 0.00421 0.00222 0.00648 1.90250 A5 1.95960 0.00000 0.00197 0.00202 0.00350 1.96310 A6 1.87449 0.00007 -0.00329 0.00026 -0.00299 1.87150 A7 1.93353 -0.00016 0.00833 0.00474 0.01307 1.94660 A8 1.85220 -0.00002 0.00088 -0.00023 0.00037 1.85257 A9 1.94364 0.00021 -0.01202 -0.00906 -0.02083 1.92280 A10 1.89061 0.00007 -0.00158 -0.00113 -0.00255 1.88806 A11 1.95993 0.00000 0.00170 0.00062 0.00192 1.96185 A12 1.87797 -0.00010 0.00158 0.00201 0.00356 1.88153 A13 1.92099 0.00017 -0.01056 -0.00547 -0.01590 1.90510 A14 1.85384 0.00000 -0.00003 -0.00066 -0.00096 1.85288 A15 1.95615 -0.00013 0.00887 0.00454 0.01353 1.96968 A16 2.00115 0.00001 -0.00048 0.00004 -0.00044 2.00070 A17 2.20214 0.00031 -0.00834 -0.00909 -0.01787 2.18426 A18 2.07990 -0.00032 0.00906 0.00911 0.01768 2.09758 A19 1.95964 -0.00028 -0.00017 -0.00313 -0.00352 1.95612 A20 1.91370 0.00008 -0.00380 -0.00267 -0.00629 1.90741 A21 1.91890 0.00040 0.00954 0.01495 0.02527 1.94418 A22 1.99275 0.00004 0.00248 0.00267 0.00533 1.99808 A23 1.82739 0.00019 -0.00529 -0.00592 -0.01073 1.81667 A24 1.84523 -0.00042 -0.00233 -0.00519 -0.00890 1.83633 A25 1.91804 -0.00019 0.00408 0.00125 0.00525 1.92329 A26 1.96168 -0.00012 -0.00093 -0.00240 -0.00350 1.95818 A27 1.90705 0.00055 -0.00397 -0.00002 -0.00284 1.90421 A28 1.99116 0.00004 -0.00250 -0.00171 -0.00395 1.98721 A29 1.84461 -0.00020 0.00201 0.00181 0.00248 1.84710 A30 1.83416 -0.00004 0.00115 0.00141 0.00270 1.83686 A31 1.92519 -0.00003 -0.00176 -0.00008 -0.00187 1.92333 A32 1.90761 -0.00002 0.00340 0.00252 0.00593 1.91354 A33 1.91610 0.00018 -0.00267 -0.00079 -0.00342 1.91268 A34 1.85401 0.00001 0.00034 -0.00052 -0.00018 1.85383 A35 1.93478 -0.00001 0.00073 0.00096 0.00174 1.93652 A36 1.92522 -0.00014 0.00014 -0.00205 -0.00199 1.92323 A37 1.92027 -0.00004 0.00287 0.00053 0.00326 1.92353 A38 1.92842 -0.00007 -0.00013 -0.00235 -0.00243 1.92598 A39 1.90373 0.00003 -0.00367 -0.00266 -0.00630 1.89743 A40 1.93432 0.00005 -0.00032 -0.00025 -0.00051 1.93381 A41 1.92367 0.00000 0.00014 0.00193 0.00210 1.92577 A42 1.85222 0.00003 0.00096 0.00281 0.00374 1.85596 A43 1.91900 0.00074 -0.00183 -0.00093 -0.00758 1.91142 A44 1.92043 0.00041 0.00230 0.00392 0.00069 1.92112 A45 1.89446 -0.00055 -0.00122 -0.00475 -0.01023 1.88423 A46 1.88063 0.00002 -0.00176 -0.00344 -0.00432 1.87631 A47 1.89116 0.00030 0.00074 0.00411 0.00590 1.89706 A48 1.87528 0.00030 -0.00163 -0.00364 -0.00403 1.87125 A49 1.89806 0.00007 0.00511 0.01055 0.01633 1.91440 A50 2.02106 -0.00018 -0.00136 -0.00330 -0.00471 2.01635 D1 -0.99489 -0.00017 0.00303 -0.00165 0.00166 -0.99323 D2 -3.13945 0.00011 -0.01169 -0.01058 -0.02211 3.12163 D3 1.00143 -0.00020 0.00447 -0.00068 0.00377 1.00520 D4 2.12042 0.00023 -0.02780 0.04492 0.01720 2.13762 D5 -0.02415 0.00050 -0.04252 0.03599 -0.00656 -0.03070 D6 -2.16645 0.00019 -0.02636 0.04589 0.01932 -2.14713 D7 0.00154 0.00023 -0.00954 -0.00324 -0.01274 -0.01120 D8 3.14122 0.00014 -0.00989 0.03834 0.02777 -3.11420 D9 -3.11161 -0.00018 0.02386 -0.05395 -0.02981 -3.14142 D10 0.02807 -0.00027 0.02351 -0.01237 0.01070 0.03877 D11 -3.11077 -0.00009 0.00486 0.00288 0.00770 -3.10307 D12 0.93769 0.00000 0.00474 0.00388 0.00834 0.94603 D13 -1.08388 0.00023 0.00427 0.00313 0.00831 -1.07557 D14 -0.95056 -0.00027 0.01548 0.01006 0.02551 -0.92505 D15 3.09790 -0.00017 0.01536 0.01106 0.02615 3.12405 D16 1.07633 0.00006 0.01488 0.01031 0.02613 1.10245 D17 1.16156 -0.00011 0.00621 0.00164 0.00787 1.16943 D18 -1.07316 -0.00002 0.00609 0.00264 0.00851 -1.06465 D19 -3.09473 0.00021 0.00562 0.00189 0.00849 -3.08625 D20 -0.95565 0.00008 0.00171 0.00340 0.00521 -0.95043 D21 -3.09710 0.00009 0.00028 0.00493 0.00529 -3.09182 D22 1.15643 0.00008 0.00135 0.00443 0.00583 1.16225 D23 1.06980 -0.00002 0.00542 0.00596 0.01142 1.08122 D24 -1.07165 0.00000 0.00400 0.00749 0.01150 -1.06016 D25 -3.10131 -0.00002 0.00507 0.00699 0.01204 -3.08927 D26 -3.10778 -0.00010 0.00928 0.00643 0.01573 -3.09205 D27 1.03395 -0.00009 0.00786 0.00797 0.01580 1.04975 D28 -0.99571 -0.00011 0.00893 0.00746 0.01635 -0.97936 D29 0.99201 -0.00003 0.00209 -0.00012 0.00177 0.99378 D30 -2.14781 0.00005 0.00256 -0.03854 -0.03650 -2.18431 D31 3.11718 0.00022 -0.01123 -0.00738 -0.01867 3.09851 D32 -0.02264 0.00031 -0.01076 -0.04580 -0.05694 -0.07958 D33 -1.00530 -0.00001 0.00211 0.00019 0.00236 -1.00294 D34 2.13806 0.00007 0.00258 -0.03823 -0.03591 2.10215 D35 -0.94809 -0.00003 0.00421 0.00278 0.00720 -0.94089 D36 3.09741 0.00016 0.00502 0.00594 0.01099 3.10840 D37 1.06845 -0.00007 0.00668 0.00564 0.01151 1.07996 D38 -3.09700 -0.00017 0.00998 0.00622 0.01636 -3.08064 D39 0.94850 0.00002 0.01079 0.00938 0.02015 0.96865 D40 -1.08046 -0.00021 0.01245 0.00908 0.02067 -1.05979 D41 1.06503 -0.00011 0.00527 0.00423 0.00961 1.07464 D42 -1.17265 0.00008 0.00608 0.00739 0.01340 -1.15925 D43 3.08157 -0.00015 0.00774 0.00709 0.01392 3.09549 D44 3.08733 0.00003 0.00313 0.00354 0.00666 3.09399 D45 -1.16359 0.00002 0.00452 0.00435 0.00885 -1.15474 D46 0.95024 -0.00006 0.00517 0.00292 0.00799 0.95823 D47 1.06565 0.00000 0.00421 0.00421 0.00838 1.07403 D48 3.09791 -0.00001 0.00560 0.00502 0.01057 3.10849 D49 -1.07144 -0.00009 0.00626 0.00359 0.00971 -1.06173 D50 -1.03285 -0.00013 0.01202 0.00871 0.02071 -1.01214 D51 0.99941 -0.00014 0.01342 0.00951 0.02291 1.02232 D52 3.11324 -0.00022 0.01407 0.00808 0.02204 3.13528 D53 0.00798 0.00003 -0.00601 -0.00368 -0.00969 -0.00171 D54 2.22930 -0.00026 -0.00586 -0.00725 -0.01318 2.21612 D55 -2.04772 -0.00040 -0.00451 -0.00530 -0.01041 -2.05813 D56 -2.20823 0.00030 -0.00457 0.00065 -0.00388 -2.21212 D57 0.01309 0.00002 -0.00443 -0.00291 -0.00738 0.00572 D58 2.01925 -0.00013 -0.00307 -0.00097 -0.00461 2.01464 D59 2.07578 0.00031 0.00200 0.00968 0.01189 2.08768 D60 -1.98608 0.00002 0.00215 0.00612 0.00840 -1.97768 D61 0.02008 -0.00012 0.00350 0.00806 0.01117 0.03125 D62 2.02485 -0.00021 -0.03541 -0.07506 -0.11071 1.91414 D63 -2.14982 -0.00022 -0.03367 -0.07440 -0.10800 -2.25782 D64 -0.03949 -0.00028 -0.03452 -0.07668 -0.11118 -0.15066 D65 -2.05672 0.00053 0.02484 0.06068 0.08565 -1.97107 D66 0.00634 0.00047 0.02872 0.06313 0.09173 0.09807 D67 2.11786 0.00040 0.02739 0.06273 0.08973 2.20759 D68 0.00443 0.00000 -0.00539 -0.00425 -0.00965 -0.00522 D69 2.14241 -0.00008 -0.00383 -0.00703 -0.01085 2.13156 D70 -2.09564 -0.00001 -0.00276 -0.00252 -0.00525 -2.10089 D71 -2.12696 -0.00007 -0.00185 -0.00426 -0.00615 -2.13311 D72 0.01101 -0.00015 -0.00028 -0.00703 -0.00734 0.00367 D73 2.05616 -0.00009 0.00078 -0.00253 -0.00174 2.05441 D74 2.10763 0.00000 -0.00280 -0.00293 -0.00576 2.10187 D75 -2.03758 -0.00008 -0.00123 -0.00571 -0.00695 -2.04453 D76 0.00756 -0.00001 -0.00017 -0.00120 -0.00136 0.00621 D77 -0.03091 -0.00065 -0.05092 -0.11234 -0.16248 -0.19339 D78 -2.05666 -0.00073 -0.04744 -0.10377 -0.15028 -2.20695 D79 2.02753 -0.00070 -0.04510 -0.10012 -0.14544 1.88209 D80 0.04463 0.00057 0.05335 0.11809 0.17142 0.21605 D81 2.07384 0.00046 0.04980 0.10967 0.15909 2.23293 D82 -2.00942 0.00047 0.05031 0.10996 0.16106 -1.84836 Item Value Threshold Converged? Maximum Force 0.001978 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.268068 0.001800 NO RMS Displacement 0.043032 0.001200 NO Predicted change in Energy=-3.785165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093945 0.683996 1.597169 2 6 0 0.094243 1.689337 2.710203 3 6 0 -1.302879 2.558945 0.690676 4 6 0 -0.809996 1.136940 0.549370 5 1 0 0.339924 -0.303752 1.677529 6 1 0 -1.068025 0.556111 -0.326730 7 6 0 0.766998 2.960657 2.133510 8 1 0 0.964658 3.717164 2.915164 9 6 0 -0.066623 3.481345 0.929261 10 1 0 -0.350257 4.548585 1.008996 11 1 0 -1.848682 2.907882 -0.207857 12 1 0 0.669329 1.275733 3.561630 13 6 0 -2.155460 2.638525 1.980920 14 1 0 -2.496124 3.674031 2.149016 15 1 0 -3.066142 2.030772 1.860883 16 6 0 -1.326515 2.126821 3.182739 17 1 0 -1.249370 2.900793 3.962490 18 1 0 -1.826474 1.260004 3.653237 19 8 0 0.807921 3.405527 -0.217412 20 8 0 2.070321 2.666445 1.592390 21 6 0 2.043131 2.765535 0.160460 22 1 0 2.867655 3.434829 -0.136034 23 1 0 2.067933 1.756862 -0.281906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511612 0.000000 3 C 2.408046 2.605121 0.000000 4 C 1.347506 2.406656 1.511622 0.000000 5 H 1.081825 2.258136 3.444955 2.161169 0.000000 6 H 2.160226 3.443549 2.258676 1.082354 2.595908 7 C 2.492403 1.549654 2.554903 2.884849 3.323654 8 H 3.472443 2.216238 3.381056 3.924785 4.253210 9 C 2.876110 2.531585 1.560792 2.488605 3.879709 10 H 3.917486 3.356633 2.228785 3.473030 4.946560 11 H 3.359002 3.711453 1.107709 2.188263 4.319637 12 H 2.189028 1.107574 3.711955 3.358776 2.480548 13 C 2.866582 2.548328 1.548533 2.472725 3.869881 14 H 3.874960 3.311185 2.189522 3.440746 4.907976 15 H 3.273730 3.290282 2.181157 2.758477 4.133389 16 C 2.472854 1.559883 2.529361 2.860296 3.309133 17 H 3.441502 2.200260 3.290058 3.866990 4.244527 18 H 2.749701 2.182383 3.276915 3.268389 3.322956 19 O 3.393052 3.467790 2.448836 2.889999 4.191488 20 O 2.934991 2.471665 3.493296 3.423960 3.438544 21 C 3.311199 3.384901 3.394053 3.308158 3.823995 22 H 4.397972 4.340463 4.340965 4.390352 4.863684 23 H 3.058705 3.585069 3.598836 3.059051 3.327390 6 7 8 9 10 6 H 0.000000 7 C 3.898965 0.000000 8 H 4.963258 1.105601 0.000000 9 C 3.337261 1.554430 2.250102 0.000000 10 H 4.270738 2.243726 2.460435 1.107162 0.000000 11 H 2.480802 3.510921 4.280547 2.190350 2.533360 12 H 4.319212 2.210890 2.542778 3.512223 4.273997 13 C 3.293055 2.944115 3.430949 2.485875 2.802093 14 H 4.229682 3.340226 3.544835 2.725327 2.582487 15 H 3.309493 3.953729 4.494750 3.459653 3.800148 16 C 3.853611 2.485751 2.801832 2.915515 3.397526 17 H 4.891607 2.722956 2.581719 3.307024 3.499535 18 H 4.112280 3.453677 3.791148 3.930837 4.470570 19 O 3.413252 2.392994 3.151938 1.444103 2.037654 20 O 4.240960 1.441535 2.018968 2.381245 3.121218 21 C 3.846843 2.357863 3.107587 2.356799 3.102836 22 H 4.879852 3.128647 3.607066 3.122019 3.592563 23 H 3.358279 2.995962 3.909124 2.999515 3.912517 11 12 13 14 15 11 H 0.000000 12 H 4.818020 0.000000 13 C 2.226524 3.512161 0.000000 14 H 2.561449 4.215140 1.102988 0.000000 15 H 2.555625 4.173291 1.101414 1.763021 0.000000 16 C 3.518360 2.202566 1.547050 2.197824 2.186969 17 H 4.213195 2.546156 2.194631 2.332591 2.911073 18 H 4.198100 2.497532 2.192077 2.922096 2.311579 19 O 2.702828 4.340090 3.768631 4.072934 4.606259 20 O 4.319463 2.788326 4.243697 4.709298 5.182607 21 C 3.911794 3.959141 4.578032 5.038310 5.434702 22 H 4.746226 4.813217 5.508837 5.835135 6.416308 23 H 4.082915 4.118294 4.871833 5.515028 5.570035 16 17 18 19 20 16 C 0.000000 17 H 1.101360 0.000000 18 H 1.105758 1.766600 0.000000 19 O 4.213304 4.686019 5.150265 0.000000 20 O 3.789314 4.085663 4.627113 2.327075 0.000000 21 C 4.571285 5.031331 5.425861 1.441569 1.435611 22 H 5.506015 5.833780 6.412745 2.061550 2.052707 23 H 4.864454 5.507083 5.558653 2.076027 2.083346 21 22 23 21 C 0.000000 22 H 1.102589 0.000000 23 H 1.101692 1.864513 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612142 0.652497 1.478849 2 6 0 -0.721762 1.304278 0.119388 3 6 0 -0.743797 -1.300391 0.076143 4 6 0 -0.615653 -0.694797 1.455214 5 1 0 -0.529071 1.261822 2.368887 6 1 0 -0.569864 -1.333442 2.327869 7 6 0 0.436367 0.798645 -0.777551 8 1 0 0.427538 1.274792 -1.775328 9 6 0 0.423328 -0.755482 -0.805315 10 1 0 0.412607 -1.185082 -1.825676 11 1 0 -0.698838 -2.407024 0.095121 12 1 0 -0.736041 2.410106 0.179887 13 6 0 -2.050178 -0.762313 -0.557731 14 1 0 -2.158516 -1.142415 -1.587473 15 1 0 -2.918052 -1.142934 0.003549 16 6 0 -2.037717 0.784553 -0.537410 17 1 0 -2.143446 1.189915 -1.555986 18 1 0 -2.898491 1.168258 0.040984 19 8 0 1.682106 -1.170313 -0.231880 20 8 0 1.720702 1.156440 -0.229382 21 6 0 2.392293 -0.015237 0.257565 22 1 0 3.397380 -0.027289 -0.195600 23 1 0 2.367894 -0.026240 1.358931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0341199 1.1629714 1.0511049 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 387.5347247266 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001937 -0.000906 0.000768 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112838139852 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 -0.002312380 0.000912051 -0.007366002 2 6 -0.003302028 -0.001933050 0.003128601 3 6 0.004716131 0.002654272 -0.002417956 4 6 0.001003383 -0.006449616 0.005946056 5 1 -0.000377948 0.002318992 0.001331131 6 1 0.000873195 0.003046986 0.000606874 7 6 -0.000788601 -0.000196154 -0.001099722 8 1 -0.000207908 0.000533440 0.000349415 9 6 -0.002782998 -0.001082346 -0.001905051 10 1 0.000344890 -0.000884406 -0.000891206 11 1 -0.001477801 -0.000824487 0.000841755 12 1 0.001882416 0.000396254 -0.001210064 13 6 0.000951133 0.000521685 0.001428083 14 1 -0.000152285 -0.000006410 0.000413473 15 1 -0.001257768 -0.000781708 -0.000418278 16 6 0.000466609 -0.000877281 -0.000749154 17 1 0.000138758 0.000218878 0.000303984 18 1 -0.000091290 0.000745280 -0.000272294 19 8 0.002743417 0.002253719 0.002747921 20 8 0.001599655 0.000251104 0.000759986 21 6 -0.000529149 -0.000678833 -0.003002750 22 1 -0.000903548 -0.000938704 0.000131148 23 1 -0.000535883 0.000800334 0.001344050 ------------------------------------------------------------------- Cartesian Forces: Max 0.007366002 RMS 0.002038224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005596506 RMS 0.000778818 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -4.24D-04 DEPred=-3.79D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 4.0363D+00 1.4500D+00 Trust test= 1.12D+00 RLast= 4.83D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00129 0.00554 0.00830 0.00832 0.01080 Eigenvalues --- 0.01844 0.02107 0.02884 0.03377 0.03875 Eigenvalues --- 0.04230 0.04754 0.04797 0.04992 0.05085 Eigenvalues --- 0.05163 0.05455 0.05828 0.07021 0.07537 Eigenvalues --- 0.07824 0.07960 0.08009 0.08151 0.08684 Eigenvalues --- 0.08912 0.09072 0.09351 0.10169 0.10913 Eigenvalues --- 0.12360 0.12561 0.12945 0.15989 0.16741 Eigenvalues --- 0.17193 0.18577 0.23198 0.25125 0.25875 Eigenvalues --- 0.27429 0.27556 0.28052 0.29618 0.29893 Eigenvalues --- 0.30584 0.31006 0.31461 0.31505 0.31580 Eigenvalues --- 0.31582 0.31583 0.31586 0.31662 0.31940 Eigenvalues --- 0.33973 0.35649 0.37230 0.38804 0.39949 Eigenvalues --- 0.42874 0.66185 0.85323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.72721379D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.68792 0.00255 0.00154 0.00143 0.30655 Iteration 1 RMS(Cart)= 0.06223567 RMS(Int)= 0.01106352 Iteration 2 RMS(Cart)= 0.01518890 RMS(Int)= 0.00147026 Iteration 3 RMS(Cart)= 0.00026695 RMS(Int)= 0.00145177 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00145177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85653 0.00033 0.00280 -0.00869 -0.00594 2.85059 R2 2.54642 -0.00560 -0.00694 0.01249 0.00553 2.55194 R3 2.04435 -0.00217 -0.00370 0.00516 0.00146 2.04582 R4 2.92842 0.00038 0.00299 -0.00745 -0.00491 2.92352 R5 2.09301 -0.00010 -0.00039 0.00190 0.00151 2.09452 R6 2.94775 -0.00084 -0.00620 0.01536 0.00950 2.95726 R7 2.85655 0.00085 0.00296 -0.00846 -0.00546 2.85109 R8 2.94947 -0.00134 -0.00660 0.01610 0.00945 2.95892 R9 2.09327 -0.00021 -0.00059 0.00173 0.00114 2.09441 R10 2.92630 0.00106 0.00313 -0.00787 -0.00459 2.92171 R11 2.04535 -0.00233 -0.00399 0.00657 0.00258 2.04794 R12 2.08928 0.00057 0.00184 0.00192 0.00376 2.09304 R13 2.93745 -0.00008 0.00129 0.00355 0.00463 2.94207 R14 2.72411 0.00101 0.00371 -0.00110 0.00253 2.72663 R15 2.09223 -0.00101 -0.00140 0.00052 -0.00088 2.09135 R16 2.72896 -0.00066 0.00255 -0.00099 0.00189 2.73085 R17 2.08435 0.00010 -0.00026 0.00150 0.00124 2.08559 R18 2.08137 0.00152 0.00284 -0.00382 -0.00098 2.08039 R19 2.92350 -0.00080 -0.00088 0.00316 0.00302 2.92652 R20 2.08127 0.00038 0.00055 -0.00357 -0.00302 2.07825 R21 2.08958 -0.00066 -0.00091 0.00107 0.00016 2.08974 R22 2.72417 -0.00147 -0.00531 0.01380 0.00820 2.73237 R23 2.71291 0.00030 0.00412 -0.00803 -0.00441 2.70850 R24 2.08359 -0.00128 -0.00121 0.00075 -0.00045 2.08314 R25 2.08190 -0.00128 -0.00149 0.00270 0.00122 2.08311 A1 1.99891 0.00056 0.00101 -0.00184 -0.00060 1.99831 A2 2.09742 -0.00191 -0.01012 0.02191 0.01074 2.10816 A3 2.18680 0.00135 0.00892 -0.02094 -0.01314 2.17366 A4 1.90250 -0.00049 -0.00435 0.01162 0.00781 1.91031 A5 1.96310 0.00025 -0.00233 0.00479 0.00256 1.96566 A6 1.87150 0.00011 0.00322 -0.00578 -0.00266 1.86884 A7 1.94660 -0.00061 -0.01231 0.01601 0.00378 1.95039 A8 1.85257 0.00023 -0.00039 -0.00220 -0.00314 1.84943 A9 1.92280 0.00052 0.01619 -0.02554 -0.00897 1.91383 A10 1.88806 0.00034 0.00272 0.00100 0.00419 1.89226 A11 1.96185 0.00029 -0.00229 0.00370 0.00142 1.96328 A12 1.88153 -0.00082 -0.00250 -0.00022 -0.00266 1.87887 A13 1.90510 0.00014 0.01405 -0.02494 -0.01099 1.89411 A14 1.85288 0.00054 0.00038 -0.00203 -0.00221 1.85067 A15 1.96968 -0.00044 -0.01225 0.02174 0.01001 1.97969 A16 2.00070 0.00061 0.00011 0.00109 0.00118 2.00188 A17 2.18426 0.00145 0.01022 -0.02249 -0.01366 2.17061 A18 2.09758 -0.00202 -0.01051 0.02370 0.01162 2.10920 A19 1.95612 -0.00010 -0.00122 -0.00268 -0.00435 1.95178 A20 1.90741 0.00001 0.00470 -0.00745 -0.00263 1.90479 A21 1.94418 -0.00004 -0.01149 0.04237 0.03244 1.97661 A22 1.99808 0.00022 -0.00392 0.00971 0.00636 2.00444 A23 1.81667 -0.00010 0.01001 -0.02457 -0.01382 1.80285 A24 1.83633 0.00001 0.00158 -0.01620 -0.01723 1.81910 A25 1.92329 -0.00061 -0.00530 0.00632 0.00116 1.92445 A26 1.95818 0.00025 -0.00018 -0.00331 -0.00399 1.95419 A27 1.90421 0.00087 0.00496 0.00400 0.01084 1.91505 A28 1.98721 0.00040 0.00187 -0.00198 0.00056 1.98777 A29 1.84710 -0.00045 -0.00174 -0.00135 -0.00582 1.84128 A30 1.83686 -0.00043 0.00089 -0.00376 -0.00235 1.83451 A31 1.92333 0.00018 0.00135 -0.00042 0.00103 1.92436 A32 1.91354 0.00012 -0.00500 0.00981 0.00484 1.91838 A33 1.91268 -0.00032 0.00392 -0.00507 -0.00134 1.91134 A34 1.85383 -0.00009 -0.00007 -0.00175 -0.00185 1.85198 A35 1.93652 0.00025 -0.00027 0.00053 0.00039 1.93691 A36 1.92323 -0.00014 -0.00020 -0.00279 -0.00299 1.92024 A37 1.92353 -0.00017 -0.00379 0.00419 0.00040 1.92393 A38 1.92598 0.00015 -0.00075 -0.00404 -0.00481 1.92117 A39 1.89743 0.00015 0.00521 -0.00865 -0.00340 1.89403 A40 1.93381 0.00010 0.00007 -0.00025 -0.00003 1.93377 A41 1.92577 -0.00015 0.00041 0.00252 0.00278 1.92855 A42 1.85596 -0.00006 -0.00092 0.00605 0.00512 1.86107 A43 1.91142 0.00098 0.00492 -0.02225 -0.02628 1.88515 A44 1.92112 -0.00049 0.00056 -0.01270 -0.02227 1.89885 A45 1.88423 -0.00015 0.00207 -0.02929 -0.03528 1.84895 A46 1.87631 0.00005 0.00335 -0.00957 -0.00425 1.87205 A47 1.89706 0.00020 -0.00049 0.01106 0.01230 1.90936 A48 1.87125 -0.00001 0.00264 -0.00716 -0.00244 1.86881 A49 1.91440 -0.00045 -0.00656 0.03096 0.02583 1.94023 A50 2.01635 0.00032 -0.00068 0.00044 -0.00037 2.01598 D1 -0.99323 -0.00030 -0.00333 0.00212 -0.00066 -0.99389 D2 3.12163 0.00067 0.01682 -0.03039 -0.01320 3.10843 D3 1.00520 -0.00021 -0.00430 0.00233 -0.00184 1.00336 D4 2.13762 -0.00008 0.01092 -0.08153 -0.07017 2.06745 D5 -0.03070 0.00088 0.03107 -0.11404 -0.08271 -0.11342 D6 -2.14713 0.00000 0.00995 -0.08132 -0.07135 -2.21848 D7 -0.01120 0.00093 0.01115 -0.01039 0.00073 -0.01047 D8 -3.11420 0.00003 -0.01769 -0.08019 -0.09645 3.07253 D9 -3.14142 0.00072 -0.00441 0.07790 0.07306 -3.06836 D10 0.03877 -0.00018 -0.03325 0.00810 -0.02413 0.01464 D11 -3.10307 -0.00022 -0.00769 0.01057 0.00293 -3.10015 D12 0.94603 -0.00044 -0.00527 0.00566 -0.00010 0.94593 D13 -1.07557 -0.00043 -0.00332 0.00541 0.00376 -1.07181 D14 -0.92505 -0.00067 -0.02152 0.03618 0.01460 -0.91045 D15 3.12405 -0.00089 -0.01910 0.03126 0.01158 3.13562 D16 1.10245 -0.00088 -0.01714 0.03101 0.01543 1.11788 D17 1.16943 -0.00023 -0.00915 0.01282 0.00389 1.17332 D18 -1.06465 -0.00045 -0.00673 0.00790 0.00086 -1.06379 D19 -3.08625 -0.00045 -0.00477 0.00766 0.00472 -3.08153 D20 -0.95043 0.00041 -0.00357 0.00692 0.00333 -0.94710 D21 -3.09182 0.00030 -0.00063 0.00714 0.00634 -3.08547 D22 1.16225 0.00021 -0.00213 0.00713 0.00484 1.16709 D23 1.08122 0.00001 -0.00723 0.01646 0.00951 1.09074 D24 -1.06016 -0.00010 -0.00429 0.01667 0.01253 -1.04763 D25 -3.08927 -0.00019 -0.00579 0.01667 0.01102 -3.07825 D26 -3.09205 -0.00029 -0.01326 0.02016 0.00724 -3.08481 D27 1.04975 -0.00040 -0.01032 0.02037 0.01025 1.06001 D28 -0.97936 -0.00049 -0.01182 0.02037 0.00875 -0.97061 D29 0.99378 -0.00021 -0.00221 -0.00557 -0.00838 0.98541 D30 -2.18431 0.00072 0.02440 0.05937 0.08446 -2.09985 D31 3.09851 0.00037 0.01591 -0.03374 -0.01840 3.08012 D32 -0.07958 0.00130 0.04252 0.03120 0.07444 -0.00514 D33 -1.00294 -0.00060 -0.00274 -0.00360 -0.00655 -1.00949 D34 2.10215 0.00034 0.02387 0.06135 0.08628 2.18844 D35 -0.94089 0.00052 -0.00522 0.01268 0.00790 -0.93299 D36 3.10840 0.00029 -0.00336 0.01284 0.00935 3.11775 D37 1.07996 0.00013 -0.00750 0.01691 0.00782 1.08778 D38 -3.08064 -0.00013 -0.01323 0.02280 0.01029 -3.07035 D39 0.96865 -0.00037 -0.01137 0.02296 0.01173 0.98038 D40 -1.05979 -0.00053 -0.01551 0.02702 0.01020 -1.04959 D41 1.07464 0.00000 -0.00662 0.01190 0.00572 1.08036 D42 -1.15925 -0.00023 -0.00476 0.01205 0.00716 -1.15209 D43 3.09549 -0.00039 -0.00890 0.01612 0.00563 3.10112 D44 3.09399 -0.00004 -0.00246 0.00933 0.00700 3.10100 D45 -1.15474 0.00003 -0.00470 0.01275 0.00822 -1.14652 D46 0.95823 -0.00026 -0.00566 0.01229 0.00673 0.96496 D47 1.07403 -0.00030 -0.00459 0.00928 0.00453 1.07856 D48 3.10849 -0.00023 -0.00683 0.01270 0.00574 3.11423 D49 -1.06173 -0.00052 -0.00779 0.01224 0.00425 -1.05748 D50 -1.01214 -0.00057 -0.01495 0.02876 0.01375 -0.99839 D51 1.02232 -0.00050 -0.01719 0.03218 0.01496 1.03728 D52 3.13528 -0.00079 -0.01815 0.03172 0.01347 -3.13443 D53 -0.00171 0.00006 0.00699 -0.00995 -0.00293 -0.00464 D54 2.21612 0.00020 0.00384 -0.01074 -0.00691 2.20921 D55 -2.05813 -0.00040 0.00481 -0.01717 -0.01306 -2.07119 D56 -2.21212 0.00001 0.00781 -0.00771 0.00017 -2.21195 D57 0.00572 0.00015 0.00466 -0.00850 -0.00381 0.00191 D58 2.01464 -0.00044 0.00563 -0.01493 -0.00996 2.00469 D59 2.08768 0.00002 -0.00327 0.02706 0.02422 2.11190 D60 -1.97768 0.00016 -0.00642 0.02628 0.02024 -1.95744 D61 0.03125 -0.00043 -0.00545 0.01985 0.01409 0.04534 D62 1.91414 0.00011 0.05097 -0.22342 -0.17248 1.74166 D63 -2.25782 -0.00009 0.04931 -0.21919 -0.16912 -2.42694 D64 -0.15066 0.00012 0.05040 -0.22698 -0.17573 -0.32639 D65 -1.97107 0.00126 -0.03650 0.18230 0.14553 -1.82554 D66 0.09807 0.00073 -0.04118 0.19103 0.14922 0.24729 D67 2.20759 0.00075 -0.03944 0.18624 0.14591 2.35350 D68 -0.00522 -0.00017 0.00697 -0.01317 -0.00617 -0.01139 D69 2.13156 -0.00003 0.00351 -0.01559 -0.01201 2.11955 D70 -2.10089 -0.00014 0.00266 -0.00671 -0.00396 -2.10485 D71 -2.13311 -0.00034 0.00277 -0.00958 -0.00682 -2.13992 D72 0.00367 -0.00020 -0.00069 -0.01200 -0.01266 -0.00898 D73 2.05441 -0.00032 -0.00154 -0.00312 -0.00462 2.04980 D74 2.10187 -0.00031 0.00314 -0.00601 -0.00292 2.09895 D75 -2.04453 -0.00017 -0.00032 -0.00844 -0.00876 -2.05329 D76 0.00621 -0.00028 -0.00116 0.00044 -0.00072 0.00549 D77 -0.19339 -0.00073 0.07331 -0.33484 -0.26006 -0.45344 D78 -2.20695 -0.00068 0.06740 -0.30691 -0.23809 -2.44503 D79 1.88209 -0.00124 0.06638 -0.30829 -0.24267 1.63942 D80 0.21605 0.00028 -0.07742 0.35207 0.27344 0.48949 D81 2.23293 0.00026 -0.07106 0.32270 0.25038 2.48331 D82 -1.84836 0.00037 -0.07436 0.33844 0.26529 -1.58307 Item Value Threshold Converged? Maximum Force 0.005597 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.475807 0.001800 NO RMS Displacement 0.075175 0.001200 NO Predicted change in Energy=-3.171404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057727 0.709644 1.584954 2 6 0 0.111258 1.704914 2.705827 3 6 0 -1.291613 2.574248 0.688611 4 6 0 -0.778521 1.163560 0.537060 5 1 0 0.439025 -0.251694 1.617901 6 1 0 -0.946205 0.606483 -0.377269 7 6 0 0.766357 2.993992 2.155817 8 1 0 0.947729 3.737639 2.956348 9 6 0 -0.071136 3.518862 0.952909 10 1 0 -0.380061 4.577155 1.049657 11 1 0 -1.823808 2.931196 -0.215664 12 1 0 0.678182 1.289613 3.562921 13 6 0 -2.155389 2.623812 1.969967 14 1 0 -2.520145 3.650550 2.145453 15 1 0 -3.052457 1.998639 1.841897 16 6 0 -1.323764 2.117494 3.174273 17 1 0 -1.258635 2.888659 3.955642 18 1 0 -1.808548 1.237979 3.637227 19 8 0 0.822931 3.489681 -0.182042 20 8 0 2.080984 2.773808 1.603407 21 6 0 1.974550 2.692227 0.176416 22 1 0 2.862468 3.192658 -0.243521 23 1 0 1.816146 1.651969 -0.152088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508467 0.000000 3 C 2.408869 2.606328 0.000000 4 C 1.350431 2.405893 1.508732 0.000000 5 H 1.082599 2.262593 3.441604 2.157215 0.000000 6 H 2.156468 3.439515 2.264400 1.083721 2.576051 7 C 2.494643 1.547058 2.562054 2.890935 3.306204 8 H 3.472811 2.212333 3.392751 3.931765 4.238514 9 C 2.879473 2.529110 1.565795 2.494148 3.862586 10 H 3.917663 3.351725 2.230004 3.474789 4.930678 11 H 3.361036 3.712595 1.108313 2.187181 4.314298 12 H 2.188671 1.108371 3.713763 3.360611 2.493176 13 C 2.865739 2.554124 1.546104 2.466034 3.888890 14 H 3.876415 3.320211 2.188631 3.435885 4.925699 15 H 3.270464 3.292680 2.182193 2.751498 4.159882 16 C 2.472009 1.564913 2.527484 2.856952 3.338079 17 H 3.436634 2.199977 3.282291 3.859168 4.267189 18 H 2.748879 2.184305 3.278288 3.267649 3.368737 19 O 3.409756 3.468668 2.463199 2.914206 4.169540 20 O 2.972405 2.497535 3.500155 3.450617 3.442368 21 C 3.169347 3.293109 3.308184 3.169588 3.619722 22 H 4.246906 4.298975 4.302056 4.240677 4.604511 23 H 2.723360 3.328231 3.348961 2.728693 2.941642 6 7 8 9 10 6 H 0.000000 7 C 3.879382 0.000000 8 H 4.950165 1.107590 0.000000 9 C 3.319198 1.556879 2.258255 0.000000 10 H 4.257097 2.245945 2.470483 1.106697 0.000000 11 H 2.490099 3.512382 4.288756 2.186955 2.528760 12 H 4.316295 2.211927 2.536418 3.513287 4.271335 13 C 3.322839 2.950961 3.441351 2.485886 2.795409 14 H 4.255322 3.351458 3.562483 2.727114 2.576689 15 H 3.361413 3.958865 4.501956 3.462608 3.797116 16 C 3.878036 2.484775 2.798578 2.909874 3.384450 17 H 4.907144 2.711284 2.566593 3.289942 3.473855 18 H 4.154347 3.450839 3.782718 3.927670 4.459394 19 O 3.388331 2.390500 3.150642 1.445102 2.036387 20 O 4.217138 1.442873 2.010892 2.368518 3.100878 21 C 3.631489 2.338552 3.142494 2.339038 3.140015 22 H 4.605668 3.192174 3.768606 3.184947 3.755414 23 H 2.962151 2.868712 3.842725 2.875438 3.850224 11 12 13 14 15 11 H 0.000000 12 H 4.820006 0.000000 13 C 2.231909 3.513788 0.000000 14 H 2.564612 4.220490 1.103646 0.000000 15 H 2.571537 4.169209 1.100897 1.761906 0.000000 16 C 3.521908 2.200959 1.548648 2.200014 2.185802 17 H 4.209636 2.542132 2.194816 2.334239 2.911675 18 H 4.208561 2.488375 2.195583 2.924425 2.312817 19 O 2.705229 4.345802 3.775084 4.076674 4.619325 20 O 4.310591 2.830261 4.254846 4.715176 5.197112 21 C 3.826011 3.887970 4.503099 4.999778 5.340945 22 H 4.693647 4.783480 5.513801 5.906724 6.384433 23 H 3.858722 3.902250 4.606591 5.298721 5.272519 16 17 18 19 20 16 C 0.000000 17 H 1.099761 0.000000 18 H 1.105843 1.768767 0.000000 19 O 4.213792 4.670608 5.155740 0.000000 20 O 3.806662 4.086473 4.650123 2.298478 0.000000 21 C 4.494034 4.977412 5.329529 1.445908 1.433279 22 H 5.510157 5.891424 6.379605 2.061968 2.048730 23 H 4.597872 5.277986 5.260105 2.089152 2.100101 21 22 23 21 C 0.000000 22 H 1.102350 0.000000 23 H 1.102335 1.864636 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581574 0.645259 1.483435 2 6 0 -0.706573 1.305427 0.132869 3 6 0 -0.737104 -1.299992 0.071182 4 6 0 -0.590093 -0.704723 1.449701 5 1 0 -0.420007 1.235975 2.376167 6 1 0 -0.448668 -1.339232 2.316793 7 6 0 0.432404 0.810704 -0.789827 8 1 0 0.402932 1.303852 -1.781135 9 6 0 0.415052 -0.745491 -0.832577 10 1 0 0.377089 -1.165366 -1.855828 11 1 0 -0.677129 -2.406656 0.078712 12 1 0 -0.729987 2.411546 0.199502 13 6 0 -2.052901 -0.759781 -0.534860 14 1 0 -2.182848 -1.137013 -1.563862 15 1 0 -2.912964 -1.136884 0.039648 16 6 0 -2.036459 0.788580 -0.509953 17 1 0 -2.148601 1.196651 -1.525027 18 1 0 -2.886418 1.175385 0.082365 19 8 0 1.693629 -1.160611 -0.302262 20 8 0 1.748148 1.137210 -0.295770 21 6 0 2.300799 -0.019368 0.345473 22 1 0 3.376253 -0.040275 0.104356 23 1 0 2.054831 -0.034460 1.419910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0255219 1.1739534 1.0665109 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 388.2549866206 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003077 -0.002360 0.000938 Ang= -0.46 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) = -0.112705929414 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 -0.000600043 0.002484365 -0.012278018 2 6 -0.006524951 -0.003129256 0.006180389 3 6 0.004757361 0.004055381 -0.002034806 4 6 0.008138609 -0.006914257 0.004861432 5 1 -0.002382056 0.001606947 0.003446806 6 1 -0.002796827 0.002792237 0.002179297 7 6 -0.000322742 0.002230969 -0.000397143 8 1 -0.000493016 0.000195668 -0.000565387 9 6 -0.005186802 -0.001284199 -0.002606723 10 1 0.000720499 -0.000970824 -0.001312470 11 1 -0.002135340 -0.001243632 0.001400040 12 1 0.002121238 0.000490684 -0.001669960 13 6 0.000693667 0.000865598 0.002871033 14 1 0.000039523 -0.000245859 0.000497239 15 1 -0.001422820 -0.000977139 -0.000770330 16 6 0.002071716 -0.001241878 -0.002139898 17 1 -0.000190744 0.000561835 0.000900127 18 1 -0.000212641 0.001133587 -0.000458383 19 8 0.002304342 -0.000103454 0.003131656 20 8 0.001298989 -0.003394746 0.002239378 21 6 0.001418520 0.002170251 -0.005843638 22 1 -0.001553926 -0.000664113 0.000728563 23 1 0.000257443 0.001581833 0.001640796 ------------------------------------------------------------------- Cartesian Forces: Max 0.012278018 RMS 0.003042115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007406002 RMS 0.001139067 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 DE= 1.32D-04 DEPred=-3.17D-04 R=-4.17D-01 Trust test=-4.17D-01 RLast= 7.81D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.48628. Iteration 1 RMS(Cart)= 0.03693366 RMS(Int)= 0.00142767 Iteration 2 RMS(Cart)= 0.00167964 RMS(Int)= 0.00048295 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00048295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85059 0.00115 0.00289 0.00000 0.00292 2.85351 R2 2.55194 -0.00741 -0.00269 0.00000 -0.00266 2.54928 R3 2.04582 -0.00242 -0.00071 0.00000 -0.00071 2.04510 R4 2.92352 0.00117 0.00239 0.00000 0.00249 2.92601 R5 2.09452 -0.00039 -0.00073 0.00000 -0.00073 2.09379 R6 2.95726 -0.00210 -0.00462 0.00000 -0.00470 2.95256 R7 2.85109 0.00184 0.00266 0.00000 0.00265 2.85374 R8 2.95892 -0.00236 -0.00460 0.00000 -0.00455 2.95437 R9 2.09441 -0.00052 -0.00056 0.00000 -0.00056 2.09385 R10 2.92171 0.00139 0.00223 0.00000 0.00214 2.92385 R11 2.04794 -0.00284 -0.00126 0.00000 -0.00126 2.04668 R12 2.09304 -0.00036 -0.00183 0.00000 -0.00183 2.09121 R13 2.94207 0.00078 -0.00225 0.00000 -0.00217 2.93990 R14 2.72663 0.00176 -0.00123 0.00000 -0.00120 2.72544 R15 2.09135 -0.00124 0.00043 0.00000 0.00043 2.09178 R16 2.73085 -0.00003 -0.00092 0.00000 -0.00102 2.72982 R17 2.08559 -0.00016 -0.00060 0.00000 -0.00060 2.08498 R18 2.08039 0.00180 0.00048 0.00000 0.00048 2.08087 R19 2.92652 -0.00195 -0.00147 0.00000 -0.00171 2.92481 R20 2.07825 0.00102 0.00147 0.00000 0.00147 2.07972 R21 2.08974 -0.00100 -0.00008 0.00000 -0.00008 2.08966 R22 2.73237 -0.00134 -0.00399 0.00000 -0.00391 2.72846 R23 2.70850 0.00162 0.00214 0.00000 0.00229 2.71080 R24 2.08314 -0.00183 0.00022 0.00000 0.00022 2.08336 R25 2.08311 -0.00202 -0.00059 0.00000 -0.00059 2.08252 A1 1.99831 0.00060 0.00029 0.00000 0.00021 1.99852 A2 2.10816 -0.00278 -0.00522 0.00000 -0.00489 2.10327 A3 2.17366 0.00230 0.00639 0.00000 0.00672 2.18038 A4 1.91031 -0.00076 -0.00380 0.00000 -0.00393 1.90639 A5 1.96566 0.00020 -0.00124 0.00000 -0.00113 1.96453 A6 1.86884 0.00061 0.00129 0.00000 0.00131 1.87015 A7 1.95039 -0.00039 -0.00184 0.00000 -0.00185 1.94854 A8 1.84943 0.00000 0.00153 0.00000 0.00171 1.85114 A9 1.91383 0.00037 0.00436 0.00000 0.00422 1.91805 A10 1.89226 0.00040 -0.00204 0.00000 -0.00219 1.89006 A11 1.96328 0.00025 -0.00069 0.00000 -0.00058 1.96270 A12 1.87887 -0.00065 0.00129 0.00000 0.00130 1.88017 A13 1.89411 0.00044 0.00534 0.00000 0.00534 1.89945 A14 1.85067 0.00049 0.00107 0.00000 0.00125 1.85193 A15 1.97969 -0.00087 -0.00487 0.00000 -0.00501 1.97469 A16 2.00188 0.00067 -0.00057 0.00000 -0.00054 2.00134 A17 2.17061 0.00255 0.00664 0.00000 0.00714 2.17774 A18 2.10920 -0.00317 -0.00565 0.00000 -0.00515 2.10405 A19 1.95178 -0.00024 0.00211 0.00000 0.00227 1.95405 A20 1.90479 -0.00035 0.00128 0.00000 0.00120 1.90599 A21 1.97661 0.00046 -0.01577 0.00000 -0.01629 1.96032 A22 2.00444 0.00044 -0.00309 0.00000 -0.00327 2.00117 A23 1.80285 -0.00034 0.00672 0.00000 0.00645 1.80930 A24 1.81910 0.00009 0.00838 0.00000 0.00927 1.82837 A25 1.92445 -0.00081 -0.00057 0.00000 -0.00057 1.92389 A26 1.95419 0.00009 0.00194 0.00000 0.00209 1.95628 A27 1.91505 0.00175 -0.00527 0.00000 -0.00593 1.90912 A28 1.98777 0.00058 -0.00027 0.00000 -0.00049 1.98729 A29 1.84128 -0.00081 0.00283 0.00000 0.00371 1.84499 A30 1.83451 -0.00074 0.00114 0.00000 0.00099 1.83550 A31 1.92436 0.00022 -0.00050 0.00000 -0.00051 1.92385 A32 1.91838 0.00001 -0.00235 0.00000 -0.00236 1.91602 A33 1.91134 -0.00041 0.00065 0.00000 0.00068 1.91202 A34 1.85198 -0.00005 0.00090 0.00000 0.00091 1.85289 A35 1.93691 0.00049 -0.00019 0.00000 -0.00022 1.93669 A36 1.92024 -0.00024 0.00145 0.00000 0.00147 1.92171 A37 1.92393 0.00018 -0.00019 0.00000 -0.00014 1.92379 A38 1.92117 0.00035 0.00234 0.00000 0.00233 1.92350 A39 1.89403 0.00008 0.00166 0.00000 0.00164 1.89566 A40 1.93377 0.00005 0.00002 0.00000 -0.00003 1.93375 A41 1.92855 -0.00057 -0.00135 0.00000 -0.00134 1.92722 A42 1.86107 -0.00010 -0.00249 0.00000 -0.00248 1.85860 A43 1.88515 0.00190 0.01278 0.00000 0.01579 1.90094 A44 1.89885 -0.00003 0.01083 0.00000 0.01426 1.91311 A45 1.84895 -0.00058 0.01716 0.00000 0.01985 1.86880 A46 1.87205 0.00074 0.00207 0.00000 0.00148 1.87353 A47 1.90936 0.00005 -0.00598 0.00000 -0.00662 1.90274 A48 1.86881 0.00041 0.00119 0.00000 0.00053 1.86934 A49 1.94023 -0.00104 -0.01256 0.00000 -0.01308 1.92715 A50 2.01598 0.00040 0.00018 0.00000 0.00023 2.01621 D1 -0.99389 -0.00054 0.00032 0.00000 0.00013 -0.99376 D2 3.10843 0.00039 0.00642 0.00000 0.00628 3.11471 D3 1.00336 -0.00060 0.00089 0.00000 0.00086 1.00422 D4 2.06745 0.00124 0.03412 0.00000 0.03407 2.10152 D5 -0.11342 0.00218 0.04022 0.00000 0.04022 -0.07319 D6 -2.21848 0.00119 0.03469 0.00000 0.03480 -2.18368 D7 -0.01047 0.00104 -0.00036 0.00000 -0.00037 -0.01084 D8 3.07253 0.00190 0.04690 0.00000 0.04671 3.11924 D9 -3.06836 -0.00055 -0.03553 0.00000 -0.03540 -3.10376 D10 0.01464 0.00030 0.01173 0.00000 0.01167 0.02631 D11 -3.10015 -0.00018 -0.00142 0.00000 -0.00142 -3.10156 D12 0.94593 -0.00030 0.00005 0.00000 0.00023 0.94616 D13 -1.07181 -0.00046 -0.00183 0.00000 -0.00239 -1.07421 D14 -0.91045 -0.00076 -0.00710 0.00000 -0.00708 -0.91753 D15 3.13562 -0.00088 -0.00563 0.00000 -0.00544 3.13019 D16 1.11788 -0.00104 -0.00750 0.00000 -0.00805 1.10983 D17 1.17332 -0.00052 -0.00189 0.00000 -0.00194 1.17138 D18 -1.06379 -0.00065 -0.00042 0.00000 -0.00030 -1.06408 D19 -3.08153 -0.00081 -0.00229 0.00000 -0.00292 -3.08444 D20 -0.94710 0.00082 -0.00162 0.00000 -0.00163 -0.94874 D21 -3.08547 0.00040 -0.00309 0.00000 -0.00307 -3.08854 D22 1.16709 0.00028 -0.00235 0.00000 -0.00233 1.16477 D23 1.09074 0.00023 -0.00463 0.00000 -0.00469 1.08604 D24 -1.04763 -0.00018 -0.00609 0.00000 -0.00613 -1.05376 D25 -3.07825 -0.00030 -0.00536 0.00000 -0.00539 -3.08364 D26 -3.08481 -0.00003 -0.00352 0.00000 -0.00358 -3.08840 D27 1.06001 -0.00044 -0.00499 0.00000 -0.00502 1.05499 D28 -0.97061 -0.00056 -0.00425 0.00000 -0.00428 -0.97489 D29 0.98541 0.00035 0.00407 0.00000 0.00425 0.98966 D30 -2.09985 -0.00068 -0.04107 0.00000 -0.04110 -2.14095 D31 3.08012 0.00133 0.00895 0.00000 0.00908 3.08920 D32 -0.00514 0.00030 -0.03620 0.00000 -0.03627 -0.04141 D33 -1.00949 -0.00009 0.00319 0.00000 0.00323 -1.00626 D34 2.18844 -0.00112 -0.04196 0.00000 -0.04212 2.14631 D35 -0.93299 0.00027 -0.00384 0.00000 -0.00399 -0.93698 D36 3.11775 0.00008 -0.00455 0.00000 -0.00452 3.11323 D37 1.08778 -0.00016 -0.00380 0.00000 -0.00327 1.08451 D38 -3.07035 -0.00055 -0.00500 0.00000 -0.00519 -3.07554 D39 0.98038 -0.00074 -0.00571 0.00000 -0.00572 0.97466 D40 -1.04959 -0.00098 -0.00496 0.00000 -0.00447 -1.05406 D41 1.08036 -0.00004 -0.00278 0.00000 -0.00290 1.07746 D42 -1.15209 -0.00023 -0.00348 0.00000 -0.00343 -1.15552 D43 3.10112 -0.00047 -0.00274 0.00000 -0.00218 3.09894 D44 3.10100 -0.00011 -0.00341 0.00000 -0.00344 3.09756 D45 -1.14652 -0.00004 -0.00400 0.00000 -0.00404 -1.15055 D46 0.96496 -0.00059 -0.00327 0.00000 -0.00328 0.96168 D47 1.07856 -0.00051 -0.00220 0.00000 -0.00215 1.07641 D48 3.11423 -0.00044 -0.00279 0.00000 -0.00275 3.11149 D49 -1.05748 -0.00099 -0.00207 0.00000 -0.00199 -1.05947 D50 -0.99839 -0.00088 -0.00668 0.00000 -0.00667 -1.00506 D51 1.03728 -0.00080 -0.00728 0.00000 -0.00727 1.03001 D52 -3.13443 -0.00136 -0.00655 0.00000 -0.00651 -3.14094 D53 -0.00464 0.00009 0.00143 0.00000 0.00142 -0.00322 D54 2.20921 -0.00001 0.00336 0.00000 0.00339 2.21260 D55 -2.07119 -0.00110 0.00635 0.00000 0.00662 -2.06457 D56 -2.21195 0.00036 -0.00008 0.00000 -0.00010 -2.21204 D57 0.00191 0.00027 0.00185 0.00000 0.00186 0.00377 D58 2.00469 -0.00083 0.00484 0.00000 0.00510 2.00979 D59 2.11190 0.00050 -0.01178 0.00000 -0.01192 2.09998 D60 -1.95744 0.00041 -0.00984 0.00000 -0.00995 -1.96739 D61 0.04534 -0.00069 -0.00685 0.00000 -0.00672 0.03863 D62 1.74166 0.00116 0.08387 0.00000 0.08391 1.82557 D63 -2.42694 0.00090 0.08224 0.00000 0.08205 -2.34489 D64 -0.32639 0.00129 0.08545 0.00000 0.08523 -0.24116 D65 -1.82554 0.00083 -0.07077 0.00000 -0.07071 -1.89625 D66 0.24729 0.00032 -0.07256 0.00000 -0.07235 0.17494 D67 2.35350 0.00023 -0.07095 0.00000 -0.07064 2.28286 D68 -0.01139 -0.00029 0.00300 0.00000 0.00299 -0.00840 D69 2.11955 0.00030 0.00584 0.00000 0.00582 2.12537 D70 -2.10485 -0.00015 0.00193 0.00000 0.00190 -2.10295 D71 -2.13992 -0.00061 0.00331 0.00000 0.00332 -2.13660 D72 -0.00898 -0.00001 0.00616 0.00000 0.00616 -0.00283 D73 2.04980 -0.00046 0.00224 0.00000 0.00224 2.05203 D74 2.09895 -0.00070 0.00142 0.00000 0.00143 2.10039 D75 -2.05329 -0.00010 0.00426 0.00000 0.00426 -2.04903 D76 0.00549 -0.00055 0.00035 0.00000 0.00034 0.00583 D77 -0.45344 0.00049 0.12646 0.00000 0.12607 -0.32737 D78 -2.44503 -0.00004 0.11578 0.00000 0.11531 -2.32972 D79 1.63942 -0.00105 0.11801 0.00000 0.11827 1.75769 D80 0.48949 -0.00147 -0.13297 0.00000 -0.13273 0.35676 D81 2.48331 -0.00071 -0.12176 0.00000 -0.12139 2.36192 D82 -1.58307 -0.00062 -0.12900 0.00000 -0.12946 -1.71253 Item Value Threshold Converged? Maximum Force 0.007406 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.235354 0.001800 NO RMS Displacement 0.036884 0.001200 NO Predicted change in Energy=-5.147740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075480 0.697452 1.591254 2 6 0 0.102336 1.697538 2.708548 3 6 0 -1.297561 2.567062 0.690175 4 6 0 -0.793895 1.150986 0.543376 5 1 0 0.391146 -0.277407 1.647071 6 1 0 -1.005375 0.581602 -0.353334 7 6 0 0.766138 2.978197 2.145744 8 1 0 0.955189 3.728288 2.937096 9 6 0 -0.069411 3.501062 0.942098 10 1 0 -0.366010 4.563809 1.030849 11 1 0 -1.836430 2.920166 -0.211293 12 1 0 0.673048 1.283182 3.563079 13 6 0 -2.156151 2.630768 1.975751 14 1 0 -2.509457 3.661733 2.147838 15 1 0 -3.059733 2.013850 1.851331 16 6 0 -1.325958 2.121844 3.178780 17 1 0 -1.255319 2.894296 3.959493 18 1 0 -1.818018 1.248264 3.645183 19 8 0 0.814363 3.449396 -0.199405 20 8 0 2.076088 2.721428 1.599707 21 6 0 2.010171 2.727832 0.166745 22 1 0 2.871251 3.313678 -0.194859 23 1 0 1.940690 1.698063 -0.219522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510012 0.000000 3 C 2.408499 2.605689 0.000000 4 C 1.349022 2.406225 1.510133 0.000000 5 H 1.082222 2.260654 3.443601 2.159345 0.000000 6 H 2.158599 3.442014 2.261932 1.083056 2.586462 7 C 2.493508 1.548376 2.558626 2.887903 3.314854 8 H 3.472684 2.214393 3.387032 3.928317 4.245928 9 C 2.877789 2.530324 1.563385 2.491327 3.871166 10 H 3.917548 3.354032 2.229539 3.473914 4.938663 11 H 3.360146 3.712022 1.108020 2.187785 4.317417 12 H 2.188942 1.107983 3.712846 3.359762 2.487166 13 C 2.866137 2.551210 1.547237 2.469250 3.879979 14 H 3.875693 3.315709 2.189013 3.438212 4.917428 15 H 3.272050 3.291437 2.181645 2.754869 4.147306 16 C 2.472413 1.562427 2.528276 2.858497 3.324302 17 H 3.438997 2.200073 3.285925 3.862887 4.256506 18 H 2.749265 2.183322 3.277526 3.267950 3.346720 19 O 3.401688 3.468742 2.455625 2.901880 4.180627 20 O 2.953946 2.484667 3.497511 3.437866 3.440099 21 C 3.240619 3.340973 3.352748 3.238994 3.720762 22 H 4.326438 4.325340 4.326629 4.319204 4.737037 23 H 2.888784 3.457331 3.474044 2.891239 3.128536 6 7 8 9 10 6 H 0.000000 7 C 3.889385 0.000000 8 H 4.957053 1.106623 0.000000 9 C 3.328275 1.555729 2.254208 0.000000 10 H 4.264121 2.244753 2.465246 1.106923 0.000000 11 H 2.485903 3.511745 4.284688 2.188631 2.531129 12 H 4.318287 2.211466 2.539686 3.512802 4.272510 13 C 3.308777 2.947776 3.436448 2.486028 2.798945 14 H 4.243269 3.346155 3.554031 2.726436 2.579878 15 H 3.336505 3.956505 4.498642 3.461290 3.798898 16 C 3.866645 2.485432 2.800483 2.912713 3.390914 17 H 4.900153 2.717171 2.574332 3.298366 3.486417 18 H 4.134364 3.452369 3.787160 3.929300 4.464965 19 O 3.399910 2.392504 3.152023 1.444560 2.036841 20 O 4.229496 1.442239 2.014644 2.375593 3.111560 21 C 3.737687 2.350901 3.128697 2.350259 3.124695 22 H 4.745270 3.165829 3.694907 3.158367 3.680360 23 H 3.153362 2.934757 3.880368 2.939502 3.885459 11 12 13 14 15 11 H 0.000000 12 H 4.819034 0.000000 13 C 2.229156 3.512829 0.000000 14 H 2.562887 4.217672 1.103326 0.000000 15 H 2.563650 4.171045 1.101149 1.762452 0.000000 16 C 3.520014 2.201606 1.547741 2.198811 2.186266 17 H 4.211154 2.543902 2.194579 2.333220 2.911261 18 H 4.203333 2.492663 2.193776 2.923178 2.312117 19 O 2.703134 4.343816 3.771659 4.074607 4.612476 20 O 4.315902 2.809253 4.249880 4.712945 5.190437 21 C 3.869915 3.925557 4.543145 5.022344 5.389947 22 H 4.724128 4.803864 5.518396 5.878894 6.407263 23 H 3.969917 4.010874 4.740598 5.409640 5.421474 16 17 18 19 20 16 C 0.000000 17 H 1.100539 0.000000 18 H 1.105801 1.767722 0.000000 19 O 4.213728 4.678478 5.153181 0.000000 20 O 3.798274 4.086166 4.638776 2.314884 0.000000 21 C 4.535343 5.007602 5.379934 1.443840 1.434492 22 H 5.515295 5.870529 6.403211 2.061365 2.050247 23 H 4.732762 5.395333 5.409820 2.082350 2.091698 21 22 23 21 C 0.000000 22 H 1.102466 0.000000 23 H 1.102022 1.864608 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595657 0.648827 1.481309 2 6 0 -0.714446 1.304864 0.126451 3 6 0 -0.740635 -1.300159 0.073720 4 6 0 -0.601628 -0.699873 1.452428 5 1 0 -0.471512 1.248922 2.373317 6 1 0 -0.505870 -1.336825 2.323137 7 6 0 0.433423 0.804954 -0.784569 8 1 0 0.413307 1.289651 -1.779193 9 6 0 0.418278 -0.750298 -0.820007 10 1 0 0.392963 -1.174711 -1.842021 11 1 0 -0.687977 -2.406850 0.086713 12 1 0 -0.733624 2.410862 0.189928 13 6 0 -2.052438 -0.761045 -0.544721 14 1 0 -2.172721 -1.139651 -1.574049 15 1 0 -2.915822 -1.139930 0.024087 16 6 0 -2.038037 0.786463 -0.522044 17 1 0 -2.147956 1.193171 -1.538751 18 1 0 -2.892816 1.171724 0.064235 19 8 0 1.687238 -1.166468 -0.269283 20 8 0 1.734226 1.147935 -0.264637 21 6 0 2.348598 -0.017547 0.302783 22 1 0 3.394911 -0.034030 -0.044188 23 1 0 2.210656 -0.031184 1.396053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0293612 1.1681867 1.0583336 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 387.8528327834 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001587 -0.001487 0.000467 Ang= -0.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001486 0.000856 -0.000473 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113173317850 A.U. after 10 cycles NFock= 9 Conv=0.64D-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 -0.001350582 0.001765327 -0.010025710 2 6 -0.004980489 -0.002531322 0.004675966 3 6 0.004743281 0.003346112 -0.002201331 4 6 0.004815722 -0.006760839 0.005336767 5 1 -0.001425026 0.002034357 0.002409298 6 1 -0.000973218 0.002997112 0.001498714 7 6 -0.000539766 0.000790427 -0.001228827 8 1 -0.000302492 0.000327514 -0.000116828 9 6 -0.003769884 -0.001539043 -0.002242625 10 1 0.000544118 -0.000924500 -0.001157125 11 1 -0.001800446 -0.001042092 0.001123659 12 1 0.002014751 0.000439262 -0.001460982 13 6 0.000787839 0.000730539 0.002141832 14 1 -0.000063004 -0.000125410 0.000453053 15 1 -0.001350163 -0.000882467 -0.000601943 16 6 0.001319174 -0.001076096 -0.001415281 17 1 -0.000026736 0.000395018 0.000620382 18 1 -0.000153196 0.000941826 -0.000362785 19 8 0.002870707 0.001501700 0.003185114 20 8 0.001488396 -0.001014825 0.001453987 21 6 -0.000281917 0.000349447 -0.004129309 22 1 -0.001232884 -0.000851076 0.000433577 23 1 -0.000334185 0.001129029 0.001610398 ------------------------------------------------------------------- Cartesian Forces: Max 0.010025710 RMS 0.002474218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006662294 RMS 0.000935779 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 Update second derivatives using D2CorX and points 11 10 12 ITU= 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00553 0.00836 0.01000 0.01282 Eigenvalues --- 0.01856 0.02109 0.02852 0.03383 0.03833 Eigenvalues --- 0.04211 0.04742 0.04774 0.04976 0.05090 Eigenvalues --- 0.05123 0.05252 0.05757 0.06997 0.07530 Eigenvalues --- 0.07824 0.07953 0.08011 0.08217 0.08686 Eigenvalues --- 0.08842 0.09138 0.09353 0.10177 0.10777 Eigenvalues --- 0.12384 0.12485 0.12905 0.15974 0.16533 Eigenvalues --- 0.16778 0.18520 0.23177 0.25074 0.25886 Eigenvalues --- 0.27448 0.27559 0.28045 0.29576 0.29895 Eigenvalues --- 0.30579 0.30996 0.31461 0.31512 0.31580 Eigenvalues --- 0.31582 0.31584 0.31586 0.31668 0.31980 Eigenvalues --- 0.33331 0.35585 0.37230 0.37974 0.39683 Eigenvalues --- 0.42637 0.60850 0.82542 RFO step: Lambda=-5.79180411D-04 EMin= 2.28732127D-03 Quartic linear search produced a step of -0.00049. Iteration 1 RMS(Cart)= 0.01129490 RMS(Int)= 0.00015807 Iteration 2 RMS(Cart)= 0.00018653 RMS(Int)= 0.00005836 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85351 0.00071 0.00000 0.00209 0.00209 2.85560 R2 2.54928 -0.00666 0.00000 -0.00386 -0.00387 2.54541 R3 2.04510 -0.00232 0.00000 -0.00293 -0.00293 2.04218 R4 2.92601 0.00064 0.00000 0.00360 0.00360 2.92961 R5 2.09379 -0.00025 0.00000 -0.00032 -0.00032 2.09346 R6 2.95256 -0.00147 0.00000 -0.00406 -0.00405 2.94851 R7 2.85374 0.00134 0.00000 0.00242 0.00242 2.85615 R8 2.95437 -0.00198 0.00000 -0.00421 -0.00423 2.95014 R9 2.09385 -0.00037 0.00000 -0.00066 -0.00066 2.09319 R10 2.92385 0.00124 0.00000 0.00332 0.00334 2.92719 R11 2.04668 -0.00263 0.00000 -0.00332 -0.00332 2.04336 R12 2.09121 0.00009 0.00000 0.00091 0.00091 2.09212 R13 2.93990 0.00006 0.00000 0.00286 0.00285 2.94275 R14 2.72544 0.00096 0.00000 0.00373 0.00374 2.72918 R15 2.09178 -0.00113 0.00000 -0.00181 -0.00181 2.08998 R16 2.72982 -0.00075 0.00000 0.00158 0.00157 2.73139 R17 2.08498 -0.00003 0.00000 -0.00021 -0.00022 2.08477 R18 2.08087 0.00167 0.00000 0.00276 0.00276 2.08363 R19 2.92481 -0.00133 0.00000 -0.00094 -0.00090 2.92390 R20 2.07972 0.00072 0.00000 0.00093 0.00094 2.08065 R21 2.08966 -0.00083 0.00000 -0.00141 -0.00141 2.08825 R22 2.72846 -0.00170 0.00000 0.00040 0.00038 2.72885 R23 2.71080 0.00073 0.00000 0.00234 0.00233 2.71313 R24 2.08336 -0.00156 0.00000 -0.00250 -0.00250 2.08086 R25 2.08252 -0.00160 0.00000 -0.00219 -0.00219 2.08033 A1 1.99852 0.00059 0.00000 0.00089 0.00087 1.99939 A2 2.10327 -0.00239 0.00000 -0.00750 -0.00757 2.09570 A3 2.18038 0.00184 0.00000 0.00734 0.00729 2.18767 A4 1.90639 -0.00078 0.00000 0.00014 0.00014 1.90653 A5 1.96453 0.00024 0.00000 -0.00113 -0.00118 1.96335 A6 1.87015 0.00045 0.00000 0.00068 0.00068 1.87083 A7 1.94854 -0.00047 0.00000 -0.00813 -0.00812 1.94042 A8 1.85114 0.00017 0.00000 -0.00220 -0.00222 1.84892 A9 1.91805 0.00042 0.00000 0.01096 0.01098 1.92903 A10 1.89006 0.00022 0.00000 0.00406 0.00408 1.89414 A11 1.96270 0.00027 0.00000 -0.00044 -0.00053 1.96217 A12 1.88017 -0.00065 0.00000 -0.00285 -0.00287 1.87730 A13 1.89945 0.00032 0.00000 0.00945 0.00945 1.90890 A14 1.85193 0.00057 0.00000 -0.00044 -0.00046 1.85147 A15 1.97469 -0.00068 0.00000 -0.00932 -0.00931 1.96538 A16 2.00134 0.00064 0.00000 -0.00009 -0.00006 2.00128 A17 2.17774 0.00200 0.00000 0.00824 0.00823 2.18597 A18 2.10405 -0.00264 0.00000 -0.00816 -0.00818 2.09586 A19 1.95405 -0.00009 0.00000 -0.00148 -0.00150 1.95255 A20 1.90599 -0.00012 0.00000 0.00338 0.00339 1.90937 A21 1.96032 0.00002 -0.00001 0.00186 0.00194 1.96226 A22 2.00117 0.00026 0.00000 -0.00222 -0.00219 1.99898 A23 1.80930 -0.00021 0.00000 0.00012 0.00013 1.80943 A24 1.82837 0.00017 0.00000 -0.00178 -0.00190 1.82647 A25 1.92389 -0.00067 0.00000 -0.00428 -0.00428 1.91960 A26 1.95628 0.00025 0.00000 -0.00154 -0.00155 1.95473 A27 1.90912 0.00113 0.00000 0.01387 0.01393 1.92305 A28 1.98729 0.00042 0.00000 0.00199 0.00200 1.98928 A29 1.84499 -0.00056 0.00000 -0.00342 -0.00351 1.84148 A30 1.83550 -0.00055 0.00000 -0.00590 -0.00587 1.82964 A31 1.92385 0.00021 0.00000 0.00125 0.00124 1.92509 A32 1.91602 0.00008 0.00000 -0.00320 -0.00320 1.91282 A33 1.91202 -0.00041 0.00000 0.00295 0.00295 1.91497 A34 1.85289 -0.00008 0.00000 -0.00051 -0.00050 1.85238 A35 1.93669 0.00038 0.00000 -0.00103 -0.00103 1.93566 A36 1.92171 -0.00017 0.00000 0.00036 0.00036 1.92207 A37 1.92379 -0.00002 0.00000 -0.00247 -0.00248 1.92131 A38 1.92350 0.00026 0.00000 -0.00041 -0.00040 1.92310 A39 1.89566 0.00012 0.00000 0.00351 0.00351 1.89917 A40 1.93375 0.00008 0.00000 0.00035 0.00034 1.93409 A41 1.92722 -0.00035 0.00000 -0.00079 -0.00078 1.92644 A42 1.85860 -0.00009 0.00000 -0.00003 -0.00003 1.85856 A43 1.90094 0.00112 0.00001 -0.00136 -0.00177 1.89917 A44 1.91311 -0.00064 0.00000 -0.00399 -0.00431 1.90880 A45 1.86880 -0.00011 0.00001 -0.00738 -0.00768 1.86112 A46 1.87353 0.00022 0.00000 0.00033 0.00043 1.87396 A47 1.90274 0.00015 0.00000 0.00269 0.00273 1.90547 A48 1.86934 0.00001 0.00000 0.00097 0.00103 1.87037 A49 1.92715 -0.00073 -0.00001 0.00064 0.00070 1.92785 A50 2.01621 0.00045 0.00000 0.00191 0.00190 2.01811 D1 -0.99376 -0.00048 0.00000 0.00283 0.00286 -0.99090 D2 3.11471 0.00053 0.00000 0.01406 0.01409 3.12879 D3 1.00422 -0.00043 0.00000 0.00068 0.00069 1.00491 D4 2.10152 0.00055 0.00002 0.01951 0.01948 2.12100 D5 -0.07319 0.00156 0.00002 0.03074 0.03070 -0.04249 D6 -2.18368 0.00060 0.00002 0.01736 0.01731 -2.16637 D7 -0.01084 0.00099 0.00000 0.00349 0.00349 -0.00735 D8 3.11924 0.00103 0.00002 0.00184 0.00186 3.12110 D9 -3.10376 0.00004 -0.00002 -0.01357 -0.01368 -3.11744 D10 0.02631 0.00008 0.00001 -0.01523 -0.01530 0.01101 D11 -3.10156 -0.00013 0.00000 -0.00720 -0.00720 -3.10877 D12 0.94616 -0.00030 0.00000 -0.00581 -0.00583 0.94032 D13 -1.07421 -0.00044 0.00000 -0.00681 -0.00676 -1.08097 D14 -0.91753 -0.00072 0.00000 -0.01429 -0.01430 -0.93183 D15 3.13019 -0.00089 0.00000 -0.01289 -0.01292 3.11726 D16 1.10983 -0.00103 0.00000 -0.01390 -0.01385 1.09597 D17 1.17138 -0.00036 0.00000 -0.00691 -0.00691 1.16448 D18 -1.06408 -0.00054 0.00000 -0.00552 -0.00553 -1.06962 D19 -3.08444 -0.00067 0.00000 -0.00652 -0.00646 -3.09091 D20 -0.94874 0.00066 0.00000 -0.00212 -0.00212 -0.95086 D21 -3.08854 0.00040 0.00000 -0.00062 -0.00062 -3.08916 D22 1.16477 0.00029 0.00000 -0.00239 -0.00239 1.16238 D23 1.08604 0.00006 0.00000 -0.00271 -0.00272 1.08332 D24 -1.05376 -0.00020 0.00000 -0.00122 -0.00122 -1.05498 D25 -3.08364 -0.00031 0.00000 -0.00298 -0.00299 -3.08662 D26 -3.08840 -0.00017 0.00000 -0.00772 -0.00774 -3.09614 D27 1.05499 -0.00043 0.00000 -0.00622 -0.00624 1.04875 D28 -0.97489 -0.00053 0.00000 -0.00798 -0.00800 -0.98290 D29 0.98966 0.00012 0.00000 0.00024 0.00021 0.98987 D30 -2.14095 0.00006 -0.00002 0.00170 0.00163 -2.13932 D31 3.08920 0.00084 0.00000 0.01449 0.01449 3.10369 D32 -0.04141 0.00077 -0.00002 0.01596 0.01591 -0.02550 D33 -1.00626 -0.00032 0.00000 0.00017 0.00017 -1.00609 D34 2.14631 -0.00039 -0.00002 0.00163 0.00159 2.14791 D35 -0.93698 0.00033 0.00000 -0.00254 -0.00251 -0.93948 D36 3.11323 0.00011 0.00000 -0.00056 -0.00054 3.11269 D37 1.08451 -0.00007 0.00000 -0.00106 -0.00113 1.08338 D38 -3.07554 -0.00033 0.00000 -0.01026 -0.01026 -3.08581 D39 0.97466 -0.00056 0.00000 -0.00828 -0.00830 0.96636 D40 -1.05406 -0.00073 0.00000 -0.00879 -0.00888 -1.06294 D41 1.07746 -0.00003 0.00000 -0.00413 -0.00412 1.07334 D42 -1.15552 -0.00025 0.00000 -0.00214 -0.00215 -1.15767 D43 3.09894 -0.00043 0.00000 -0.00265 -0.00274 3.09620 D44 3.09756 -0.00013 0.00000 -0.00045 -0.00045 3.09710 D45 -1.15055 -0.00005 0.00000 -0.00223 -0.00224 -1.15279 D46 0.96168 -0.00047 0.00000 -0.00193 -0.00194 0.95973 D47 1.07641 -0.00035 0.00000 -0.00356 -0.00356 1.07285 D48 3.11149 -0.00028 0.00000 -0.00534 -0.00534 3.10615 D49 -1.05947 -0.00070 0.00000 -0.00504 -0.00505 -1.06452 D50 -1.00506 -0.00073 0.00000 -0.00955 -0.00955 -1.01462 D51 1.03001 -0.00065 0.00000 -0.01133 -0.01133 1.01868 D52 -3.14094 -0.00107 0.00000 -0.01104 -0.01104 3.13120 D53 -0.00322 0.00007 0.00000 0.00459 0.00458 0.00136 D54 2.21260 0.00018 0.00000 0.00053 0.00052 2.21312 D55 -2.06457 -0.00061 0.00000 -0.00769 -0.00770 -2.07227 D56 -2.21204 0.00010 0.00000 0.00549 0.00549 -2.20655 D57 0.00377 0.00021 0.00000 0.00143 0.00143 0.00520 D58 2.00979 -0.00058 0.00000 -0.00679 -0.00679 2.00299 D59 2.09998 0.00012 -0.00001 0.00750 0.00753 2.10751 D60 -1.96739 0.00024 0.00000 0.00344 0.00347 -1.96392 D61 0.03863 -0.00055 0.00000 -0.00477 -0.00475 0.03387 D62 1.82557 0.00050 0.00004 -0.01984 -0.01979 1.80578 D63 -2.34489 0.00027 0.00004 -0.02056 -0.02048 -2.36537 D64 -0.24116 0.00054 0.00004 -0.02378 -0.02371 -0.26487 D65 -1.89625 0.00120 -0.00004 0.03143 0.03141 -1.86484 D66 0.17494 0.00068 -0.00004 0.03160 0.03156 0.20650 D67 2.28286 0.00063 -0.00004 0.02936 0.02933 2.31218 D68 -0.00840 -0.00023 0.00000 0.00251 0.00250 -0.00589 D69 2.12537 0.00013 0.00000 0.00055 0.00054 2.12592 D70 -2.10295 -0.00015 0.00000 0.00023 0.00023 -2.10272 D71 -2.13660 -0.00047 0.00000 -0.00037 -0.00037 -2.13697 D72 -0.00283 -0.00011 0.00000 -0.00233 -0.00233 -0.00516 D73 2.05203 -0.00039 0.00000 -0.00264 -0.00264 2.04939 D74 2.10039 -0.00051 0.00000 0.00065 0.00065 2.10104 D75 -2.04903 -0.00014 0.00000 -0.00131 -0.00131 -2.05033 D76 0.00583 -0.00042 0.00000 -0.00162 -0.00162 0.00422 D77 -0.32737 -0.00047 0.00006 -0.04682 -0.04673 -0.37410 D78 -2.32972 -0.00053 0.00006 -0.04451 -0.04442 -2.37413 D79 1.75769 -0.00133 0.00006 -0.04878 -0.04878 1.70891 D80 0.35676 -0.00024 -0.00007 0.04348 0.04334 0.40009 D81 2.36192 -0.00003 -0.00006 0.04077 0.04064 2.40256 D82 -1.71253 0.00006 -0.00007 0.04425 0.04420 -1.66832 Item Value Threshold Converged? Maximum Force 0.006662 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.065790 0.001800 NO RMS Displacement 0.011301 0.001200 NO Predicted change in Energy=-2.973641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070936 0.699335 1.586016 2 6 0 0.103949 1.697631 2.706863 3 6 0 -1.292868 2.569348 0.687260 4 6 0 -0.788683 1.152141 0.540004 5 1 0 0.387861 -0.276770 1.653685 6 1 0 -1.003412 0.591114 -0.359077 7 6 0 0.761904 2.984664 2.146493 8 1 0 0.941265 3.735356 2.940200 9 6 0 -0.070348 3.507175 0.938468 10 1 0 -0.372658 4.567419 1.025967 11 1 0 -1.844542 2.916750 -0.208227 12 1 0 0.687490 1.285996 3.553790 13 6 0 -2.150990 2.628645 1.975485 14 1 0 -2.506007 3.658181 2.151821 15 1 0 -3.054999 2.010705 1.846409 16 6 0 -1.323247 2.116471 3.178208 17 1 0 -1.253737 2.886845 3.961768 18 1 0 -1.816655 1.242456 3.640589 19 8 0 0.827187 3.470626 -0.193898 20 8 0 2.078009 2.739659 1.604630 21 6 0 2.006763 2.721717 0.170786 22 1 0 2.879088 3.278863 -0.204923 23 1 0 1.907187 1.688760 -0.196614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511119 0.000000 3 C 2.407869 2.605721 0.000000 4 C 1.346972 2.406165 1.511412 0.000000 5 H 1.080673 2.255671 3.443721 2.160168 0.000000 6 H 2.159770 3.442472 2.256550 1.081298 2.596165 7 C 2.496095 1.550282 2.554200 2.888472 3.319596 8 H 3.475024 2.215370 3.380334 3.927678 4.249532 9 C 2.881542 2.536148 1.561147 2.494186 3.878109 10 H 3.920047 3.359799 2.225712 3.474675 4.943539 11 H 3.358856 3.712225 1.107668 2.188272 4.318438 12 H 2.188954 1.107813 3.712924 3.358558 2.478390 13 C 2.863660 2.546851 1.549003 2.469119 3.871790 14 H 3.873562 3.311148 2.191393 3.439099 4.909832 15 H 3.269882 3.288974 2.181929 2.753183 4.137991 16 C 2.472172 1.560283 2.531964 2.859338 3.313558 17 H 3.439247 2.198256 3.290097 3.864446 4.246240 18 H 2.750234 2.183517 3.279809 3.267799 3.334026 19 O 3.413909 3.475773 2.466450 2.919764 4.201136 20 O 2.963315 2.489508 3.497625 3.445513 3.458012 21 C 3.226412 3.331837 3.343281 3.227136 3.716282 22 H 4.308605 4.322059 4.324884 4.304696 4.722622 23 H 2.840722 3.417882 3.434679 2.845747 3.097621 6 7 8 9 10 6 H 0.000000 7 C 3.888869 0.000000 8 H 4.955123 1.107104 0.000000 9 C 3.325304 1.557236 2.254408 0.000000 10 H 4.257605 2.246758 2.466376 1.105968 0.000000 11 H 2.477668 3.513243 4.282922 2.193462 2.532664 12 H 4.318859 2.207147 2.537766 3.513953 4.275692 13 C 3.304337 2.939549 3.423087 2.485214 2.796944 14 H 4.239022 3.336600 3.537115 2.725338 2.577876 15 H 3.329927 3.950620 4.487864 3.460047 3.795375 16 C 3.865410 2.483154 2.793823 2.918947 3.397486 17 H 4.899260 2.714333 2.565463 3.305384 3.495649 18 H 4.133151 3.452040 3.783016 3.934462 4.469536 19 O 3.416133 2.391203 3.147327 1.445392 2.032400 20 O 4.238814 1.444221 2.016766 2.376613 3.111483 21 C 3.725772 2.349943 3.135666 2.349610 3.130430 22 H 4.724571 3.177763 3.722277 3.171536 3.708007 23 H 3.114933 2.912248 3.867966 2.916451 3.870281 11 12 13 14 15 11 H 0.000000 12 H 4.819058 0.000000 13 C 2.223850 3.514360 0.000000 14 H 2.560681 4.217962 1.103212 0.000000 15 H 2.551011 4.176910 1.102607 1.763193 0.000000 16 C 3.518542 2.207672 1.547264 2.197558 2.187199 17 H 4.211746 2.549025 2.194779 2.332177 2.913231 18 H 4.197311 2.506027 2.192230 2.920165 2.311446 19 O 2.728574 4.340195 3.779509 4.080166 4.622293 20 O 4.324837 2.801054 4.246680 4.707048 5.190145 21 C 3.874821 3.904675 4.533487 5.016628 5.379097 22 H 4.737491 4.785661 5.520747 5.890448 6.405434 23 H 3.947602 3.964266 4.697893 5.373086 5.375954 16 17 18 19 20 16 C 0.000000 17 H 1.101034 0.000000 18 H 1.105056 1.767498 0.000000 19 O 4.222464 4.684080 5.163131 0.000000 20 O 3.799086 4.083907 4.642752 2.309452 0.000000 21 C 4.527679 5.002966 5.370872 1.444043 1.435724 22 H 5.518728 5.881772 6.401946 2.060873 2.051085 23 H 4.691275 5.359010 5.365660 2.083616 2.092378 21 22 23 21 C 0.000000 22 H 1.101146 0.000000 23 H 1.100862 1.863623 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598543 0.649095 1.481228 2 6 0 -0.716857 1.303830 0.124466 3 6 0 -0.736451 -1.301368 0.076056 4 6 0 -0.603520 -0.697617 1.455252 5 1 0 -0.491248 1.256864 2.368335 6 1 0 -0.510313 -1.338798 2.320934 7 6 0 0.430904 0.799860 -0.787692 8 1 0 0.405355 1.278872 -1.785476 9 6 0 0.422220 -0.757067 -0.817475 10 1 0 0.396762 -1.186969 -1.836151 11 1 0 -0.697825 -2.408220 0.093826 12 1 0 -0.722314 2.409881 0.186689 13 6 0 -2.048135 -0.761219 -0.546146 14 1 0 -2.167475 -1.139329 -1.575645 15 1 0 -2.911990 -1.143285 0.022644 16 6 0 -2.038156 0.785852 -0.523877 17 1 0 -2.146997 1.192504 -1.541257 18 1 0 -2.895176 1.167800 0.059888 19 8 0 1.700529 -1.161096 -0.277251 20 8 0 1.735431 1.148091 -0.275131 21 6 0 2.338236 -0.011237 0.319753 22 1 0 3.394773 -0.023395 0.009747 23 1 0 2.160588 -0.022659 1.406127 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0273465 1.1675394 1.0591708 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 387.8527522398 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000996 0.000969 -0.000771 Ang= 0.18 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) = -0.113645080627 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 -0.001268188 0.001465876 -0.007177018 2 6 -0.003111520 -0.001439837 0.003068433 3 6 0.003642475 0.002478153 -0.001571578 4 6 0.003920233 -0.004488777 0.003870090 5 1 -0.000856574 0.001333431 0.001647145 6 1 -0.000861320 0.001939062 0.001033046 7 6 0.000201704 0.000831857 -0.001496363 8 1 -0.000112830 0.000023992 -0.000409508 9 6 -0.002587986 -0.001844983 -0.001753905 10 1 0.000465286 -0.000372252 -0.000898557 11 1 -0.001082040 -0.000717903 0.000684022 12 1 0.001226788 0.000255166 -0.001039908 13 6 0.000113668 0.000469164 0.001712027 14 1 -0.000012470 -0.000087756 0.000277922 15 1 -0.000803528 -0.000515149 -0.000408567 16 6 0.001273779 -0.000789079 -0.001195921 17 1 -0.000135382 0.000288326 0.000562490 18 1 -0.000150390 0.000585529 -0.000136886 19 8 0.001844678 0.000737535 0.002882527 20 8 0.000351444 -0.001143803 0.001580047 21 6 -0.000881235 0.000791247 -0.002906514 22 1 -0.001013251 -0.000489594 0.000405092 23 1 -0.000163340 0.000689796 0.001271886 ------------------------------------------------------------------- Cartesian Forces: Max 0.007177018 RMS 0.001786798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004995088 RMS 0.000689980 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 11 10 12 13 DE= -4.72D-04 DEPred=-2.97D-04 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 2.0182D+00 4.4682D-01 Trust test= 1.59D+00 RLast= 1.49D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00314 0.00549 0.00840 0.00972 0.01117 Eigenvalues --- 0.01843 0.02105 0.02734 0.03011 0.03422 Eigenvalues --- 0.04025 0.04333 0.04782 0.04926 0.04999 Eigenvalues --- 0.05115 0.05186 0.05722 0.06946 0.07527 Eigenvalues --- 0.07752 0.07975 0.07979 0.08195 0.08603 Eigenvalues --- 0.08699 0.09025 0.09299 0.10085 0.10704 Eigenvalues --- 0.12391 0.12451 0.12751 0.14195 0.15988 Eigenvalues --- 0.16820 0.18490 0.23416 0.24974 0.25751 Eigenvalues --- 0.27076 0.27549 0.27608 0.29175 0.29945 Eigenvalues --- 0.30582 0.30973 0.31462 0.31467 0.31569 Eigenvalues --- 0.31583 0.31584 0.31586 0.31706 0.31828 Eigenvalues --- 0.32584 0.35541 0.37137 0.37290 0.40418 Eigenvalues --- 0.42346 0.54130 0.80240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.93141201D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.66532 -1.66532 Iteration 1 RMS(Cart)= 0.01523546 RMS(Int)= 0.00029993 Iteration 2 RMS(Cart)= 0.00029046 RMS(Int)= 0.00019777 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85560 0.00043 0.00348 0.00125 0.00475 2.86035 R2 2.54541 -0.00500 -0.00645 -0.00332 -0.00980 2.53561 R3 2.04218 -0.00146 -0.00488 -0.00055 -0.00542 2.03675 R4 2.92961 0.00007 0.00600 -0.00094 0.00510 2.93471 R5 2.09346 -0.00024 -0.00054 -0.00091 -0.00144 2.09202 R6 2.94851 -0.00110 -0.00675 -0.00317 -0.00991 2.93859 R7 2.85615 0.00084 0.00403 0.00101 0.00499 2.86115 R8 2.95014 -0.00198 -0.00704 -0.00681 -0.01398 2.93616 R9 2.09319 -0.00024 -0.00111 -0.00029 -0.00139 2.09180 R10 2.92719 0.00108 0.00556 0.00410 0.00975 2.93694 R11 2.04336 -0.00169 -0.00553 -0.00102 -0.00655 2.03681 R12 2.09212 -0.00030 0.00151 -0.00225 -0.00073 2.09139 R13 2.94275 -0.00022 0.00474 -0.00143 0.00320 2.94595 R14 2.72918 -0.00044 0.00624 -0.00482 0.00148 2.73066 R15 2.08998 -0.00056 -0.00301 0.00153 -0.00147 2.08850 R16 2.73139 -0.00145 0.00262 -0.00495 -0.00238 2.72901 R17 2.08477 -0.00003 -0.00036 -0.00028 -0.00064 2.08413 R18 2.08363 0.00100 0.00459 0.00008 0.00467 2.08829 R19 2.92390 -0.00089 -0.00150 -0.00001 -0.00137 2.92253 R20 2.08065 0.00059 0.00156 0.00146 0.00302 2.08367 R21 2.08825 -0.00045 -0.00235 0.00051 -0.00184 2.08641 R22 2.72885 -0.00173 0.00064 -0.00162 -0.00102 2.72783 R23 2.71313 0.00031 0.00388 0.00023 0.00413 2.71726 R24 2.08086 -0.00119 -0.00416 -0.00189 -0.00604 2.07482 R25 2.08033 -0.00106 -0.00365 -0.00093 -0.00458 2.07575 A1 1.99939 0.00043 0.00145 0.00051 0.00186 2.00125 A2 2.09570 -0.00170 -0.01260 -0.00592 -0.01891 2.07679 A3 2.18767 0.00129 0.01215 0.00571 0.01745 2.20512 A4 1.90653 -0.00067 0.00024 -0.00467 -0.00439 1.90215 A5 1.96335 0.00016 -0.00197 -0.00221 -0.00451 1.95883 A6 1.87083 0.00038 0.00113 0.00136 0.00247 1.87330 A7 1.94042 -0.00025 -0.01353 -0.00115 -0.01475 1.92566 A8 1.84892 0.00022 -0.00370 0.00300 -0.00076 1.84816 A9 1.92903 0.00018 0.01828 0.00400 0.02241 1.95144 A10 1.89414 0.00001 0.00679 -0.00100 0.00586 1.90000 A11 1.96217 0.00016 -0.00088 -0.00164 -0.00293 1.95925 A12 1.87730 -0.00037 -0.00478 -0.00014 -0.00504 1.87225 A13 1.90890 0.00022 0.01574 0.00307 0.01884 1.92774 A14 1.85147 0.00046 -0.00076 0.00113 0.00034 1.85181 A15 1.96538 -0.00045 -0.01550 -0.00132 -0.01681 1.94857 A16 2.00128 0.00047 -0.00010 -0.00016 -0.00013 2.00114 A17 2.18597 0.00138 0.01370 0.00588 0.01950 2.20547 A18 2.09586 -0.00184 -0.01362 -0.00560 -0.01930 2.07656 A19 1.95255 0.00006 -0.00250 0.00341 0.00084 1.95339 A20 1.90937 -0.00014 0.00564 0.00047 0.00615 1.91552 A21 1.96226 -0.00026 0.00323 -0.01220 -0.00868 1.95358 A22 1.99898 0.00016 -0.00365 -0.00045 -0.00403 1.99495 A23 1.80943 -0.00020 0.00022 0.00178 0.00201 1.81145 A24 1.82647 0.00038 -0.00316 0.00648 0.00298 1.82945 A25 1.91960 -0.00033 -0.00713 0.00046 -0.00668 1.91292 A26 1.95473 0.00026 -0.00258 0.00293 0.00036 1.95509 A27 1.92305 0.00056 0.02320 -0.00042 0.02295 1.94600 A28 1.98928 0.00024 0.00333 0.00169 0.00502 1.99430 A29 1.84148 -0.00038 -0.00584 -0.00148 -0.00757 1.83391 A30 1.82964 -0.00037 -0.00977 -0.00373 -0.01341 1.81622 A31 1.92509 0.00019 0.00207 -0.00002 0.00202 1.92711 A32 1.91282 0.00008 -0.00533 -0.00143 -0.00675 1.90607 A33 1.91497 -0.00044 0.00492 -0.00069 0.00424 1.91921 A34 1.85238 -0.00007 -0.00084 0.00058 -0.00026 1.85212 A35 1.93566 0.00031 -0.00171 0.00015 -0.00157 1.93408 A36 1.92207 -0.00005 0.00060 0.00144 0.00205 1.92412 A37 1.92131 -0.00001 -0.00413 0.00006 -0.00415 1.91716 A38 1.92310 0.00023 -0.00067 0.00243 0.00180 1.92490 A39 1.89917 0.00009 0.00584 0.00157 0.00741 1.90658 A40 1.93409 0.00003 0.00057 -0.00019 0.00036 1.93445 A41 1.92644 -0.00022 -0.00129 -0.00048 -0.00168 1.92476 A42 1.85856 -0.00011 -0.00006 -0.00343 -0.00351 1.85505 A43 1.89917 0.00056 -0.00295 0.00360 -0.00063 1.89854 A44 1.90880 -0.00081 -0.00719 -0.00029 -0.00828 1.90051 A45 1.86112 0.00024 -0.01278 0.00606 -0.00754 1.85359 A46 1.87396 0.00004 0.00071 -0.00197 -0.00097 1.87298 A47 1.90547 0.00015 0.00454 0.00077 0.00535 1.91082 A48 1.87037 -0.00011 0.00172 -0.00045 0.00143 1.87181 A49 1.92785 -0.00074 0.00117 -0.00738 -0.00601 1.92184 A50 2.01811 0.00043 0.00316 0.00343 0.00656 2.02467 D1 -0.99090 -0.00035 0.00477 -0.00448 0.00043 -0.99046 D2 3.12879 0.00034 0.02346 0.00197 0.02555 -3.12884 D3 1.00491 -0.00023 0.00115 -0.00257 -0.00135 1.00356 D4 2.12100 0.00032 0.03245 0.00590 0.03797 2.15897 D5 -0.04249 0.00101 0.05113 0.01234 0.06308 0.02060 D6 -2.16637 0.00044 0.02882 0.00780 0.03619 -2.13019 D7 -0.00735 0.00065 0.00581 0.00557 0.01138 0.00404 D8 3.12110 0.00075 0.00310 0.01588 0.01919 3.14029 D9 -3.11744 0.00000 -0.02277 -0.00520 -0.02863 3.13711 D10 0.01101 0.00010 -0.02549 0.00510 -0.02083 -0.00982 D11 -3.10877 0.00000 -0.01200 0.00387 -0.00814 -3.11691 D12 0.94032 -0.00015 -0.00971 0.00151 -0.00830 0.93202 D13 -1.08097 -0.00038 -0.01126 0.00043 -0.01068 -1.09164 D14 -0.93183 -0.00044 -0.02381 -0.00307 -0.02687 -0.95870 D15 3.11726 -0.00059 -0.02152 -0.00543 -0.02703 3.09023 D16 1.09597 -0.00082 -0.02307 -0.00651 -0.02941 1.06656 D17 1.16448 -0.00023 -0.01150 0.00296 -0.00853 1.15595 D18 -1.06962 -0.00038 -0.00922 0.00060 -0.00869 -1.07830 D19 -3.09091 -0.00061 -0.01076 -0.00048 -0.01106 -3.10197 D20 -0.95086 0.00046 -0.00353 -0.00194 -0.00552 -0.95638 D21 -3.08916 0.00028 -0.00104 -0.00337 -0.00439 -3.09355 D22 1.16238 0.00024 -0.00397 -0.00150 -0.00549 1.15689 D23 1.08332 -0.00002 -0.00453 -0.00519 -0.00976 1.07357 D24 -1.05498 -0.00020 -0.00203 -0.00662 -0.00863 -1.06361 D25 -3.08662 -0.00025 -0.00497 -0.00475 -0.00973 -3.09635 D26 -3.09614 -0.00009 -0.01289 -0.00255 -0.01557 -3.11171 D27 1.04875 -0.00027 -0.01039 -0.00398 -0.01444 1.03431 D28 -0.98290 -0.00031 -0.01333 -0.00211 -0.01554 -0.99844 D29 0.98987 0.00013 0.00035 -0.00155 -0.00130 0.98857 D30 -2.13932 0.00001 0.00272 -0.01137 -0.00878 -2.14810 D31 3.10369 0.00051 0.02413 0.00057 0.02466 3.12835 D32 -0.02550 0.00039 0.02650 -0.00924 0.01717 -0.00833 D33 -1.00609 -0.00022 0.00029 -0.00230 -0.00202 -1.00811 D34 2.14791 -0.00034 0.00265 -0.01212 -0.00951 2.13840 D35 -0.93948 0.00020 -0.00418 -0.00136 -0.00539 -0.94488 D36 3.11269 -0.00006 -0.00090 -0.00624 -0.00704 3.10565 D37 1.08338 -0.00012 -0.00188 -0.00313 -0.00520 1.07818 D38 -3.08581 -0.00013 -0.01709 -0.00063 -0.01772 -3.10352 D39 0.96636 -0.00039 -0.01381 -0.00551 -0.01936 0.94701 D40 -1.06294 -0.00046 -0.01479 -0.00241 -0.01752 -1.08046 D41 1.07334 0.00001 -0.00685 -0.00143 -0.00826 1.06508 D42 -1.15767 -0.00025 -0.00358 -0.00631 -0.00990 -1.16758 D43 3.09620 -0.00031 -0.00456 -0.00320 -0.00806 3.08814 D44 3.09710 -0.00014 -0.00076 -0.00303 -0.00380 3.09330 D45 -1.15279 -0.00007 -0.00372 -0.00318 -0.00693 -1.15972 D46 0.95973 -0.00036 -0.00324 -0.00274 -0.00600 0.95373 D47 1.07285 -0.00020 -0.00593 -0.00236 -0.00831 1.06454 D48 3.10615 -0.00013 -0.00889 -0.00252 -0.01144 3.09471 D49 -1.06452 -0.00042 -0.00841 -0.00208 -0.01052 -1.07503 D50 -1.01462 -0.00050 -0.01591 -0.00610 -0.02196 -1.03658 D51 1.01868 -0.00043 -0.01887 -0.00626 -0.02509 0.99359 D52 3.13120 -0.00072 -0.01839 -0.00582 -0.02417 3.10703 D53 0.00136 0.00002 0.00763 0.00023 0.00785 0.00921 D54 2.21312 0.00029 0.00087 0.00588 0.00674 2.21986 D55 -2.07227 -0.00027 -0.01283 0.00133 -0.01153 -2.08381 D56 -2.20655 -0.00008 0.00914 -0.00439 0.00476 -2.20180 D57 0.00520 0.00019 0.00238 0.00126 0.00365 0.00885 D58 2.00299 -0.00036 -0.01132 -0.00329 -0.01462 1.98837 D59 2.10751 -0.00014 0.01254 -0.01023 0.00246 2.10998 D60 -1.96392 0.00013 0.00578 -0.00458 0.00136 -1.96256 D61 0.03387 -0.00043 -0.00792 -0.00913 -0.01691 0.01696 D62 1.80578 0.00043 -0.03295 0.02491 -0.00801 1.79777 D63 -2.36537 0.00025 -0.03411 0.02365 -0.01034 -2.37571 D64 -0.26487 0.00050 -0.03948 0.02675 -0.01266 -0.27753 D65 -1.86484 0.00082 0.05231 -0.01028 0.04209 -1.82275 D66 0.20650 0.00051 0.05255 -0.01080 0.04166 0.24816 D67 2.31218 0.00043 0.04884 -0.01136 0.03757 2.34976 D68 -0.00589 -0.00015 0.00417 0.00398 0.00813 0.00223 D69 2.12592 0.00016 0.00091 0.00696 0.00782 2.13374 D70 -2.10272 -0.00011 0.00038 0.00230 0.00266 -2.10006 D71 -2.13697 -0.00030 -0.00062 0.00437 0.00376 -2.13321 D72 -0.00516 0.00001 -0.00388 0.00735 0.00345 -0.00170 D73 2.04939 -0.00025 -0.00440 0.00269 -0.00171 2.04768 D74 2.10104 -0.00037 0.00109 0.00267 0.00377 2.10481 D75 -2.05033 -0.00006 -0.00217 0.00566 0.00347 -2.04687 D76 0.00422 -0.00032 -0.00270 0.00100 -0.00170 0.00252 D77 -0.37410 -0.00037 -0.07782 0.02669 -0.05110 -0.42520 D78 -2.37413 -0.00038 -0.07397 0.02522 -0.04869 -2.42282 D79 1.70891 -0.00103 -0.08123 0.02178 -0.05964 1.64927 D80 0.40009 -0.00022 0.07217 -0.03444 0.03746 0.43755 D81 2.40256 -0.00011 0.06767 -0.03401 0.03342 2.43598 D82 -1.66832 -0.00014 0.07361 -0.03491 0.03867 -1.62966 Item Value Threshold Converged? Maximum Force 0.004995 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.072308 0.001800 NO RMS Displacement 0.015206 0.001200 NO Predicted change in Energy=-3.909934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062091 0.704112 1.575778 2 6 0 0.105412 1.698903 2.704237 3 6 0 -1.284663 2.573454 0.682079 4 6 0 -0.780445 1.153386 0.535339 5 1 0 0.381387 -0.273586 1.671147 6 1 0 -1.013963 0.606627 -0.363686 7 6 0 0.753902 2.994002 2.143943 8 1 0 0.922112 3.748038 2.936379 9 6 0 -0.072659 3.513861 0.928704 10 1 0 -0.379145 4.572773 1.007507 11 1 0 -1.859783 2.907679 -0.202696 12 1 0 0.714257 1.291960 3.534455 13 6 0 -2.142341 2.627095 1.977044 14 1 0 -2.496885 3.655037 2.161348 15 1 0 -3.048663 2.010136 1.838704 16 6 0 -1.318613 2.106280 3.177879 17 1 0 -1.254007 2.870482 3.970104 18 1 0 -1.815315 1.230939 3.631819 19 8 0 0.846004 3.496451 -0.185417 20 8 0 2.076074 2.750053 1.614432 21 6 0 2.003360 2.714421 0.178803 22 1 0 2.887253 3.240600 -0.205068 23 1 0 1.870435 1.680384 -0.167127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513634 0.000000 3 C 2.405789 2.605047 0.000000 4 C 1.341788 2.405504 1.514055 0.000000 5 H 1.077804 2.243691 3.443779 2.162444 0.000000 6 H 2.162657 3.443577 2.243950 1.077832 2.619604 7 C 2.496449 1.552981 2.543551 2.886121 3.322565 8 H 3.476403 2.218072 3.366210 3.923763 4.250489 9 C 2.883315 2.545250 1.553751 2.495503 3.886146 10 H 3.923008 3.372360 2.218815 3.475081 4.950356 11 H 3.354158 3.711252 1.106932 2.187970 4.319095 12 H 2.187395 1.107049 3.711328 3.353809 2.456350 13 C 2.861175 2.538256 1.554163 2.470849 3.857036 14 H 3.870281 3.300475 2.197166 3.442140 4.894776 15 H 3.270236 3.285453 2.183301 2.752743 4.124161 16 C 2.472175 1.555036 2.539374 2.860184 3.289985 17 H 3.441892 2.196141 3.301556 3.869146 4.224320 18 H 2.752934 2.183710 3.284037 3.265756 3.306558 19 O 3.423976 3.482780 2.478753 2.941901 4.227989 20 O 2.959581 2.485176 3.492137 3.445792 3.466638 21 C 3.202963 3.318327 3.329302 3.211466 3.712960 22 H 4.278295 4.310397 4.317058 4.284468 4.706278 23 H 2.779475 3.370516 3.387236 2.792552 3.068308 6 7 8 9 10 6 H 0.000000 7 C 3.887559 0.000000 8 H 4.950483 1.106716 0.000000 9 C 3.317881 1.558930 2.252813 0.000000 10 H 4.244229 2.251177 2.468604 1.105187 0.000000 11 H 2.456862 3.513619 4.277726 2.200303 2.535629 12 H 4.318789 2.198192 2.536380 3.513691 4.283075 13 C 3.291588 2.924158 3.401133 2.483738 2.799022 14 H 4.227015 3.317362 3.506974 2.723273 2.580390 15 H 3.310644 3.939628 4.471270 3.456283 3.792667 16 C 3.858038 2.480402 2.788286 2.931292 3.417118 17 H 4.895345 2.716951 2.564018 3.325603 3.527061 18 H 4.122620 3.452976 3.783244 3.944035 4.485248 19 O 3.441271 2.384713 3.132842 1.444130 2.020526 20 O 4.249183 1.445002 2.018699 2.381318 3.117493 21 C 3.720393 2.345439 3.137146 2.347618 3.133138 22 H 4.709825 3.182741 3.740048 3.181381 3.730198 23 H 3.084046 2.883276 3.847890 2.887576 3.847894 11 12 13 14 15 11 H 0.000000 12 H 4.816901 0.000000 13 C 2.215815 3.516855 0.000000 14 H 2.559912 4.216752 1.102875 0.000000 15 H 2.527120 4.189382 1.105078 1.764726 0.000000 16 C 3.516162 2.218744 1.546538 2.195520 2.189910 17 H 4.216706 2.560388 2.195600 2.330637 2.916136 18 H 4.185324 2.532181 2.189629 2.916003 2.311613 19 O 2.769158 4.326037 3.789753 4.087465 4.634073 20 O 4.337945 2.768948 4.235756 4.693620 5.182731 21 C 3.886742 3.865952 4.519749 5.006740 5.364161 22 H 4.758696 4.743747 5.516775 5.895814 6.397354 23 H 3.927091 3.897349 4.647161 5.328652 5.322557 16 17 18 19 20 16 C 0.000000 17 H 1.102633 0.000000 18 H 1.104082 1.765674 0.000000 19 O 4.234372 4.697897 5.175564 0.000000 20 O 3.792454 4.080825 4.639015 2.304265 0.000000 21 C 4.516613 5.000875 5.357827 1.443503 1.437910 22 H 5.515461 5.892290 6.393323 2.057314 2.051640 23 H 4.641172 5.319318 5.312131 2.085160 2.088164 21 22 23 21 C 0.000000 22 H 1.097947 0.000000 23 H 1.098439 1.862695 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596304 0.654992 1.476586 2 6 0 -0.719786 1.301751 0.113669 3 6 0 -0.728278 -1.303126 0.085120 4 6 0 -0.603507 -0.686701 1.462369 5 1 0 -0.520169 1.284131 2.348394 6 1 0 -0.525757 -1.335309 2.319681 7 6 0 0.426912 0.784288 -0.796862 8 1 0 0.397459 1.247170 -1.801697 9 6 0 0.427783 -0.774599 -0.808369 10 1 0 0.407784 -1.221351 -1.819038 11 1 0 -0.716611 -2.409497 0.118348 12 1 0 -0.696510 2.407076 0.170883 13 6 0 -2.041941 -0.762361 -0.545187 14 1 0 -2.159714 -1.141945 -1.573962 15 1 0 -2.905366 -1.149711 0.025476 16 6 0 -2.038764 0.784067 -0.526986 17 1 0 -2.153139 1.188520 -1.546365 18 1 0 -2.898190 1.161713 0.054193 19 8 0 1.718442 -1.153372 -0.282782 20 8 0 1.728262 1.150869 -0.286825 21 6 0 2.324699 0.000773 0.336977 22 1 0 3.388199 -0.002675 0.064133 23 1 0 2.103507 -0.002613 1.412910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0266005 1.1689833 1.0615395 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 388.0116555776 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003670 0.000983 -0.001263 Ang= 0.46 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) = -0.114035073125 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 -0.000972621 -0.000179057 -0.000262060 2 6 0.000216087 0.000401177 0.000023951 3 6 0.000019713 0.000135623 0.000207961 4 6 0.000641958 -0.000107797 0.000214015 5 1 0.000256246 -0.000113231 -0.000140674 6 1 -0.000101825 -0.000196221 -0.000076720 7 6 0.000642577 0.000679000 -0.000304682 8 1 0.000027549 -0.000083154 -0.000300663 9 6 -0.000275269 -0.000653068 -0.000051960 10 1 0.000042766 0.000351353 -0.000023205 11 1 0.000032323 0.000031480 -0.000138006 12 1 -0.000141804 -0.000092574 0.000139160 13 6 -0.000462899 -0.000097408 0.000186689 14 1 0.000108968 -0.000030846 -0.000077615 15 1 0.000216035 0.000123015 0.000034048 16 6 0.000409615 -0.000062855 -0.000315851 17 1 -0.000108045 -0.000030113 0.000094937 18 1 -0.000056607 -0.000063469 0.000109112 19 8 0.001294064 -0.000558754 0.000759220 20 8 -0.000506789 -0.000494255 0.000843777 21 6 -0.001317898 0.001200033 -0.001038577 22 1 -0.000007388 0.000109156 -0.000093203 23 1 0.000043243 -0.000268034 0.000210346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317898 RMS 0.000426095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001438514 RMS 0.000168593 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 11 12 13 14 DE= -3.90D-04 DEPred=-3.91D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.0182D+00 6.0999D-01 Trust test= 9.97D-01 RLast= 2.03D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00415 0.00553 0.00839 0.00976 0.01179 Eigenvalues --- 0.01838 0.02104 0.02710 0.02945 0.03454 Eigenvalues --- 0.04003 0.04368 0.04741 0.04961 0.04983 Eigenvalues --- 0.05123 0.05182 0.05720 0.06947 0.07547 Eigenvalues --- 0.07705 0.07945 0.08009 0.08220 0.08522 Eigenvalues --- 0.08721 0.09038 0.09351 0.10089 0.10650 Eigenvalues --- 0.12380 0.12413 0.12653 0.14369 0.16000 Eigenvalues --- 0.16848 0.18475 0.23482 0.24901 0.25696 Eigenvalues --- 0.26934 0.27555 0.27567 0.29142 0.29949 Eigenvalues --- 0.30589 0.31000 0.31462 0.31483 0.31566 Eigenvalues --- 0.31583 0.31585 0.31586 0.31672 0.31909 Eigenvalues --- 0.32681 0.35558 0.37124 0.37308 0.40495 Eigenvalues --- 0.42202 0.53969 0.79567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-7.73405349D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07664 -0.26471 0.18807 Iteration 1 RMS(Cart)= 0.00340795 RMS(Int)= 0.00002975 Iteration 2 RMS(Cart)= 0.00001677 RMS(Int)= 0.00002719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86035 0.00037 -0.00003 0.00145 0.00143 2.86178 R2 2.53561 -0.00047 -0.00002 -0.00221 -0.00223 2.53338 R3 2.03675 0.00020 0.00014 0.00024 0.00037 2.03713 R4 2.93471 0.00020 -0.00029 0.00147 0.00118 2.93589 R5 2.09202 0.00006 -0.00005 0.00029 0.00024 2.09226 R6 2.93859 -0.00020 0.00000 -0.00115 -0.00115 2.93744 R7 2.86115 0.00026 -0.00007 0.00113 0.00106 2.86221 R8 2.93616 -0.00002 -0.00028 0.00006 -0.00020 2.93597 R9 2.09180 0.00010 0.00002 0.00036 0.00038 2.09218 R10 2.93694 0.00007 0.00012 0.00042 0.00053 2.93747 R11 2.03681 0.00019 0.00012 0.00015 0.00027 2.03708 R12 2.09139 -0.00027 -0.00023 -0.00031 -0.00054 2.09085 R13 2.94595 -0.00023 -0.00029 -0.00021 -0.00049 2.94546 R14 2.73066 -0.00065 -0.00059 0.00019 -0.00042 2.73024 R15 2.08850 0.00032 0.00023 0.00105 0.00127 2.08977 R16 2.72901 -0.00018 -0.00048 0.00051 0.00005 2.72906 R17 2.08413 -0.00008 -0.00001 -0.00011 -0.00012 2.08401 R18 2.08829 -0.00025 -0.00016 -0.00035 -0.00051 2.08779 R19 2.92253 -0.00003 0.00006 -0.00036 -0.00031 2.92222 R20 2.08367 0.00004 0.00006 0.00030 0.00036 2.08403 R21 2.08641 0.00012 0.00012 0.00033 0.00045 2.08687 R22 2.72783 -0.00144 -0.00015 -0.00224 -0.00238 2.72544 R23 2.71726 0.00047 -0.00012 0.00156 0.00144 2.71870 R24 2.07482 0.00008 0.00001 0.00035 0.00036 2.07517 R25 2.07575 0.00018 0.00006 0.00052 0.00058 2.07633 A1 2.00125 0.00000 -0.00002 0.00005 0.00003 2.00128 A2 2.07679 0.00007 -0.00003 -0.00006 -0.00006 2.07673 A3 2.20512 -0.00006 -0.00003 0.00007 0.00006 2.20518 A4 1.90215 0.00008 -0.00036 0.00096 0.00059 1.90274 A5 1.95883 0.00001 -0.00012 -0.00018 -0.00027 1.95856 A6 1.87330 -0.00008 0.00006 -0.00148 -0.00141 1.87189 A7 1.92566 0.00004 0.00040 0.00034 0.00074 1.92640 A8 1.84816 0.00003 0.00036 0.00087 0.00124 1.84940 A9 1.95144 -0.00009 -0.00035 -0.00046 -0.00082 1.95061 A10 1.90000 0.00004 -0.00032 0.00048 0.00016 1.90015 A11 1.95925 -0.00004 -0.00012 -0.00028 -0.00035 1.95889 A12 1.87225 -0.00001 0.00015 0.00024 0.00040 1.87266 A13 1.92774 -0.00003 -0.00033 0.00042 0.00009 1.92782 A14 1.85181 0.00000 0.00011 -0.00025 -0.00013 1.85168 A15 1.94857 0.00005 0.00046 -0.00059 -0.00013 1.94844 A16 2.00114 0.00000 0.00000 -0.00005 -0.00007 2.00108 A17 2.20547 -0.00008 -0.00005 0.00010 0.00005 2.20552 A18 2.07656 0.00008 0.00006 -0.00003 0.00003 2.07659 A19 1.95339 0.00009 0.00035 0.00050 0.00086 1.95425 A20 1.91552 -0.00011 -0.00017 -0.00040 -0.00057 1.91495 A21 1.95358 -0.00003 -0.00103 -0.00113 -0.00220 1.95137 A22 1.99495 0.00002 0.00010 -0.00105 -0.00096 1.99399 A23 1.81145 -0.00005 0.00013 0.00098 0.00111 1.81256 A24 1.82945 0.00008 0.00059 0.00115 0.00178 1.83124 A25 1.91292 0.00009 0.00029 -0.00012 0.00017 1.91309 A26 1.95509 0.00006 0.00032 0.00041 0.00073 1.95582 A27 1.94600 0.00003 -0.00086 0.00224 0.00136 1.94737 A28 1.99430 -0.00005 0.00001 -0.00055 -0.00054 1.99377 A29 1.83391 -0.00013 0.00008 -0.00072 -0.00061 1.83330 A30 1.81622 -0.00001 0.00008 -0.00124 -0.00119 1.81504 A31 1.92711 -0.00001 -0.00008 -0.00083 -0.00091 1.92620 A32 1.90607 0.00002 0.00008 0.00019 0.00027 1.90634 A33 1.91921 -0.00010 -0.00023 -0.00030 -0.00053 1.91869 A34 1.85212 0.00001 0.00008 0.00067 0.00074 1.85286 A35 1.93408 0.00005 0.00007 -0.00007 0.00001 1.93409 A36 1.92412 0.00004 0.00009 0.00037 0.00046 1.92459 A37 1.91716 0.00005 0.00015 0.00009 0.00025 1.91740 A38 1.92490 0.00002 0.00021 0.00072 0.00093 1.92583 A39 1.90658 0.00001 -0.00009 0.00022 0.00012 1.90670 A40 1.93445 -0.00003 -0.00004 0.00015 0.00011 1.93456 A41 1.92476 -0.00001 0.00002 -0.00036 -0.00035 1.92440 A42 1.85505 -0.00004 -0.00026 -0.00084 -0.00110 1.85394 A43 1.89854 0.00018 0.00029 0.00111 0.00160 1.90014 A44 1.90051 -0.00022 0.00018 0.00019 0.00047 1.90098 A45 1.85359 0.00012 0.00087 0.00091 0.00191 1.85550 A46 1.87298 -0.00009 -0.00015 -0.00015 -0.00035 1.87263 A47 1.91082 0.00014 -0.00010 0.00106 0.00095 1.91177 A48 1.87181 0.00006 -0.00008 0.00079 0.00068 1.87248 A49 1.92184 -0.00028 -0.00059 -0.00250 -0.00312 1.91872 A50 2.02467 0.00007 0.00015 0.00003 0.00018 2.02485 D1 -0.99046 0.00011 -0.00051 0.00407 0.00355 -0.98692 D2 -3.12884 -0.00001 -0.00069 0.00308 0.00237 -3.12647 D3 1.00356 0.00015 -0.00023 0.00480 0.00456 1.00812 D4 2.15897 -0.00005 -0.00075 -0.00325 -0.00397 2.15500 D5 0.02060 -0.00017 -0.00094 -0.00424 -0.00515 0.01545 D6 -2.13019 -0.00001 -0.00048 -0.00252 -0.00296 -2.13315 D7 0.00404 -0.00011 0.00022 -0.00583 -0.00561 -0.00157 D8 3.14029 -0.00005 0.00112 -0.00284 -0.00172 3.13857 D9 3.13711 0.00006 0.00038 0.00212 0.00256 3.13967 D10 -0.00982 0.00012 0.00128 0.00511 0.00644 -0.00338 D11 -3.11691 -0.00004 0.00073 -0.00006 0.00067 -3.11624 D12 0.93202 -0.00005 0.00046 0.00125 0.00172 0.93375 D13 -1.09164 -0.00006 0.00045 0.00076 0.00119 -1.09045 D14 -0.95870 0.00005 0.00063 0.00058 0.00122 -0.95749 D15 3.09023 0.00004 0.00036 0.00190 0.00227 3.09250 D16 1.06656 0.00003 0.00035 0.00140 0.00174 1.06830 D17 1.15595 -0.00001 0.00065 0.00074 0.00139 1.15734 D18 -1.07830 -0.00002 0.00037 0.00206 0.00245 -1.07586 D19 -3.10197 -0.00003 0.00037 0.00157 0.00191 -3.10006 D20 -0.95638 -0.00005 -0.00002 -0.00047 -0.00049 -0.95686 D21 -3.09355 -0.00007 -0.00022 -0.00120 -0.00142 -3.09497 D22 1.15689 -0.00003 0.00003 -0.00072 -0.00069 1.15620 D23 1.07357 0.00001 -0.00024 0.00036 0.00013 1.07370 D24 -1.06361 0.00000 -0.00043 -0.00036 -0.00080 -1.06441 D25 -3.09635 0.00004 -0.00018 0.00011 -0.00007 -3.09642 D26 -3.11171 0.00004 0.00026 0.00107 0.00135 -3.11036 D27 1.03431 0.00003 0.00007 0.00034 0.00042 1.03472 D28 -0.99844 0.00007 0.00031 0.00082 0.00114 -0.99730 D29 0.98857 0.00003 -0.00014 0.00368 0.00355 0.99212 D30 -2.14810 -0.00003 -0.00098 0.00093 -0.00003 -2.14813 D31 3.12835 -0.00001 -0.00084 0.00436 0.00353 3.13188 D32 -0.00833 -0.00007 -0.00168 0.00162 -0.00004 -0.00837 D33 -1.00811 0.00002 -0.00019 0.00361 0.00342 -1.00470 D34 2.13840 -0.00004 -0.00103 0.00086 -0.00016 2.13824 D35 -0.94488 0.00002 0.00006 0.00185 0.00189 -0.94298 D36 3.10565 -0.00003 -0.00044 0.00236 0.00191 3.10756 D37 1.07818 -0.00006 -0.00019 0.00221 0.00205 1.08024 D38 -3.10352 0.00006 0.00057 0.00160 0.00217 -3.10135 D39 0.94701 0.00002 0.00008 0.00211 0.00219 0.94920 D40 -1.08046 -0.00002 0.00033 0.00196 0.00233 -1.07813 D41 1.06508 0.00003 0.00014 0.00223 0.00237 1.06745 D42 -1.16758 -0.00002 -0.00035 0.00274 0.00239 -1.16519 D43 3.08814 -0.00006 -0.00010 0.00259 0.00253 3.09067 D44 3.09330 0.00002 -0.00021 -0.00033 -0.00054 3.09277 D45 -1.15972 0.00004 -0.00011 0.00011 0.00000 -1.15971 D46 0.95373 0.00003 -0.00009 0.00051 0.00042 0.95415 D47 1.06454 -0.00002 0.00003 -0.00088 -0.00084 1.06370 D48 3.09471 0.00000 0.00013 -0.00043 -0.00030 3.09440 D49 -1.07503 0.00000 0.00014 -0.00003 0.00011 -1.07492 D50 -1.03658 0.00000 0.00011 -0.00090 -0.00079 -1.03737 D51 0.99359 0.00002 0.00021 -0.00045 -0.00025 0.99334 D52 3.10703 0.00001 0.00022 -0.00005 0.00017 3.10720 D53 0.00921 -0.00002 -0.00026 -0.00328 -0.00353 0.00568 D54 2.21986 0.00010 0.00042 -0.00325 -0.00283 2.21703 D55 -2.08381 -0.00003 0.00057 -0.00545 -0.00489 -2.08869 D56 -2.20180 -0.00006 -0.00067 -0.00280 -0.00347 -2.20527 D57 0.00885 0.00005 0.00001 -0.00277 -0.00277 0.00608 D58 1.98837 -0.00007 0.00016 -0.00498 -0.00482 1.98355 D59 2.10998 -0.00006 -0.00123 -0.00416 -0.00541 2.10456 D60 -1.96256 0.00005 -0.00055 -0.00414 -0.00471 -1.96727 D61 0.01696 -0.00007 -0.00040 -0.00634 -0.00677 0.01019 D62 1.79777 0.00012 0.00311 0.00810 0.01119 1.80897 D63 -2.37571 0.00018 0.00306 0.00871 0.01175 -2.36396 D64 -0.27753 0.00021 0.00349 0.00847 0.01195 -0.26557 D65 -1.82275 0.00008 -0.00268 0.00192 -0.00078 -1.82352 D66 0.24816 0.00013 -0.00274 0.00252 -0.00022 0.24794 D67 2.34976 0.00000 -0.00264 0.00100 -0.00165 2.34811 D68 0.00223 0.00001 0.00015 -0.00101 -0.00086 0.00137 D69 2.13374 0.00006 0.00050 0.00006 0.00056 2.13430 D70 -2.10006 -0.00002 0.00016 -0.00111 -0.00095 -2.10101 D71 -2.13321 0.00006 0.00036 0.00028 0.00064 -2.13257 D72 -0.00170 0.00011 0.00070 0.00135 0.00206 0.00035 D73 2.04768 0.00003 0.00037 0.00018 0.00055 2.04823 D74 2.10481 0.00000 0.00017 -0.00073 -0.00056 2.10425 D75 -2.04687 0.00004 0.00051 0.00034 0.00086 -2.04601 D76 0.00252 -0.00004 0.00017 -0.00083 -0.00065 0.00186 D77 -0.42520 -0.00002 0.00487 0.00251 0.00738 -0.41782 D78 -2.42282 -0.00010 0.00462 0.00124 0.00586 -2.41696 D79 1.64927 -0.00022 0.00460 0.00062 0.00526 1.65453 D80 0.43755 -0.00008 -0.00528 -0.00719 -0.01243 0.42512 D81 2.43598 -0.00010 -0.00508 -0.00658 -0.01162 2.42436 D82 -1.62966 -0.00016 -0.00535 -0.00765 -0.01300 -1.64265 Item Value Threshold Converged? Maximum Force 0.001439 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.018848 0.001800 NO RMS Displacement 0.003407 0.001200 NO Predicted change in Energy=-1.080877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066431 0.701551 1.578453 2 6 0 0.103937 1.698673 2.705437 3 6 0 -1.284347 2.572152 0.682473 4 6 0 -0.780106 1.151407 0.536566 5 1 0 0.378206 -0.275822 1.673979 6 1 0 -1.013439 0.604121 -0.362357 7 6 0 0.755194 2.992148 2.142880 8 1 0 0.926165 3.747090 2.933462 9 6 0 -0.072516 3.512627 0.929025 10 1 0 -0.378678 4.572229 1.009264 11 1 0 -1.859152 2.905735 -0.203001 12 1 0 0.711440 1.291293 3.536595 13 6 0 -2.142877 2.627152 1.977154 14 1 0 -2.496191 3.655727 2.159909 15 1 0 -3.049223 2.010642 1.839116 16 6 0 -1.319261 2.107467 3.178342 17 1 0 -1.255145 2.872190 3.970367 18 1 0 -1.816822 1.232912 3.633436 19 8 0 0.846339 3.498014 -0.185010 20 8 0 2.075585 2.741366 1.612722 21 6 0 2.004730 2.718347 0.175979 22 1 0 2.887427 3.250573 -0.202810 23 1 0 1.876784 1.685492 -0.176276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514388 0.000000 3 C 2.405254 2.604358 0.000000 4 C 1.340608 2.405209 1.514617 0.000000 5 H 1.078000 2.244495 3.443563 2.161568 0.000000 6 H 2.161726 3.443535 2.244595 1.077975 2.618710 7 C 2.498096 1.553603 2.543406 2.885432 3.322893 8 H 3.478017 2.219024 3.366569 3.923523 4.250926 9 C 2.885125 2.545036 1.553646 2.496011 3.887217 10 H 3.924745 3.371534 2.219760 3.476580 4.951597 11 H 3.353484 3.710758 1.107133 2.188371 4.318696 12 H 2.187967 1.107178 3.710765 3.353275 2.456874 13 C 2.859814 2.537842 1.554445 2.471895 3.856817 14 H 3.868977 3.299747 2.196706 3.442646 4.894422 15 H 3.267830 3.284852 2.183553 2.753872 4.123404 16 C 2.470998 1.554427 2.538998 2.860720 3.290071 17 H 3.441797 2.196428 3.301684 3.870109 4.225069 18 H 2.751213 2.183445 3.284094 3.266807 3.306644 19 O 3.429746 3.484749 2.479833 2.944921 4.232828 20 O 2.958083 2.483673 3.490436 3.441083 3.462408 21 C 3.213114 3.324290 3.331056 3.215686 3.722181 22 H 4.289020 4.314407 4.318296 4.289986 4.717414 23 H 2.797016 3.383405 3.393577 2.802223 3.084791 6 7 8 9 10 6 H 0.000000 7 C 3.886766 0.000000 8 H 4.950024 1.106430 0.000000 9 C 3.318496 1.558669 2.251689 0.000000 10 H 4.246192 2.251090 2.466983 1.105861 0.000000 11 H 2.457245 3.513606 4.278231 2.200425 2.537438 12 H 4.318477 2.199378 2.537876 3.514020 4.282557 13 C 3.292658 2.925663 3.404086 2.483755 2.798666 14 H 4.227609 3.318453 3.509879 2.722087 2.578337 15 H 3.311978 3.940712 4.473986 3.456156 3.792386 16 C 3.858772 2.481572 2.791104 2.930576 3.415354 17 H 4.896433 2.719477 2.568800 3.325437 3.525118 18 H 4.123974 3.454263 3.786163 3.943799 4.483924 19 O 3.444539 2.383963 3.129421 1.444154 2.020122 20 O 4.243916 1.444781 2.019158 2.382567 3.120838 21 C 3.724124 2.346275 3.134537 2.347958 3.132391 22 H 4.716559 3.180482 3.732195 3.179777 3.726035 23 H 3.091501 2.888564 3.850238 2.891346 3.850436 11 12 13 14 15 11 H 0.000000 12 H 4.816528 0.000000 13 C 2.216119 3.516177 0.000000 14 H 2.559619 4.216006 1.102813 0.000000 15 H 2.527390 4.188255 1.104809 1.764952 0.000000 16 C 3.515991 2.217708 1.546372 2.195331 2.189902 17 H 4.216983 2.560243 2.195679 2.330640 2.916027 18 H 4.185496 2.530789 2.189403 2.915966 2.311549 19 O 2.769621 4.328760 3.790616 4.086077 4.635166 20 O 4.336592 2.768554 4.235715 4.694317 5.181590 21 C 3.886943 3.873348 4.522742 5.007289 5.367430 22 H 4.759089 4.749405 5.517686 5.893211 6.399274 23 H 3.930257 3.911372 4.656357 5.335025 5.332267 16 17 18 19 20 16 C 0.000000 17 H 1.102821 0.000000 18 H 1.104321 1.765287 0.000000 19 O 4.235041 4.698409 5.177224 0.000000 20 O 3.791829 4.082813 4.637839 2.305516 0.000000 21 C 4.520649 5.004780 5.363281 1.442243 1.438673 22 H 5.516802 5.892323 6.396695 2.056109 2.052934 23 H 4.652550 5.330279 5.325548 2.084977 2.086841 21 22 23 21 C 0.000000 22 H 1.098135 0.000000 23 H 1.098746 1.863218 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602055 0.660552 1.474304 2 6 0 -0.722433 1.301543 0.107552 3 6 0 -0.726879 -1.302755 0.090435 4 6 0 -0.603221 -0.680027 1.465565 5 1 0 -0.525510 1.293747 2.343378 6 1 0 -0.524887 -1.324904 2.325814 7 6 0 0.427711 0.781889 -0.798435 8 1 0 0.401254 1.240590 -1.804954 9 6 0 0.428587 -0.776765 -0.805136 10 1 0 0.408784 -1.226360 -1.815284 11 1 0 -0.713753 -2.409145 0.128815 12 1 0 -0.701878 2.407265 0.160443 13 6 0 -2.041286 -0.766774 -0.543093 14 1 0 -2.156783 -1.151192 -1.570263 15 1 0 -2.904387 -1.152655 0.028531 16 6 0 -2.039519 0.779558 -0.532027 17 1 0 -2.154464 1.179386 -1.553370 18 1 0 -2.900352 1.158821 0.046463 19 8 0 1.720454 -1.153057 -0.280670 20 8 0 1.725734 1.152452 -0.283447 21 6 0 2.328632 0.001283 0.333890 22 1 0 3.390334 -0.000887 0.053382 23 1 0 2.114915 -0.000847 1.411648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269697 1.1680360 1.0607001 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 387.9628926213 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001712 0.000215 -0.000504 Ang= 0.21 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) = -0.114047886750 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 0.000595311 -0.000165811 0.000670738 2 6 0.000216525 0.000141223 -0.000043667 3 6 0.000062484 0.000035852 -0.000031264 4 6 -0.000530966 0.000481121 -0.000644922 5 1 0.000099041 -0.000100414 -0.000001515 6 1 -0.000086239 -0.000100476 -0.000088909 7 6 0.000320815 0.000082856 -0.000148266 8 1 0.000044723 -0.000094042 -0.000138214 9 6 -0.000119894 -0.000402309 -0.000013946 10 1 0.000009118 0.000049505 -0.000049063 11 1 0.000093856 0.000000190 -0.000047420 12 1 -0.000070471 -0.000010725 0.000011189 13 6 -0.000179810 0.000031097 -0.000044597 14 1 0.000026471 -0.000015927 -0.000039785 15 1 0.000143092 0.000075939 0.000019432 16 6 0.000107578 0.000032153 -0.000009993 17 1 -0.000052180 -0.000049597 -0.000004073 18 1 -0.000010646 -0.000031332 0.000073069 19 8 0.000836159 -0.000320679 0.000571802 20 8 -0.000487937 -0.000147863 0.000486149 21 6 -0.001014676 0.000622474 -0.000651721 22 1 -0.000019615 0.000033514 -0.000031166 23 1 0.000017261 -0.000146750 0.000156143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014676 RMS 0.000291055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996223 RMS 0.000136625 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 11 12 13 14 15 DE= -1.28D-05 DEPred=-1.08D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 2.0182D+00 1.1740D-01 Trust test= 1.19D+00 RLast= 3.91D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00488 0.00549 0.00703 0.00985 0.01202 Eigenvalues --- 0.02089 0.02185 0.02544 0.02843 0.03429 Eigenvalues --- 0.03938 0.04342 0.04700 0.04893 0.04966 Eigenvalues --- 0.05021 0.05184 0.05782 0.06901 0.07468 Eigenvalues --- 0.07645 0.07945 0.08006 0.08290 0.08368 Eigenvalues --- 0.08742 0.09046 0.09340 0.10080 0.10327 Eigenvalues --- 0.12012 0.12415 0.12603 0.14315 0.16001 Eigenvalues --- 0.16791 0.18460 0.23642 0.25179 0.25646 Eigenvalues --- 0.27054 0.27491 0.27593 0.29129 0.30026 Eigenvalues --- 0.30874 0.31018 0.31462 0.31503 0.31518 Eigenvalues --- 0.31581 0.31583 0.31585 0.31712 0.31861 Eigenvalues --- 0.33314 0.35534 0.37200 0.37366 0.39929 Eigenvalues --- 0.43566 0.60424 0.70779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-4.93643757D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99781 0.13010 -0.37830 0.25039 Iteration 1 RMS(Cart)= 0.00179657 RMS(Int)= 0.00003455 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00003437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86178 -0.00006 0.00008 0.00062 0.00070 2.86248 R2 2.53338 0.00084 -0.00028 0.00153 0.00126 2.53464 R3 2.03713 0.00013 0.00004 0.00046 0.00050 2.03763 R4 2.93589 -0.00023 -0.00025 -0.00008 -0.00034 2.93555 R5 2.09226 -0.00003 -0.00010 0.00016 0.00006 2.09232 R6 2.93744 0.00003 -0.00025 -0.00015 -0.00041 2.93703 R7 2.86221 -0.00013 0.00003 0.00030 0.00033 2.86254 R8 2.93597 -0.00022 -0.00073 0.00004 -0.00067 2.93530 R9 2.09218 -0.00001 -0.00001 0.00017 0.00016 2.09234 R10 2.93747 0.00000 0.00041 -0.00035 0.00005 2.93752 R11 2.03708 0.00014 -0.00001 0.00048 0.00047 2.03755 R12 2.09085 -0.00016 -0.00032 -0.00042 -0.00074 2.09011 R13 2.94546 -0.00009 -0.00030 0.00010 -0.00020 2.94525 R14 2.73024 -0.00064 -0.00075 -0.00064 -0.00140 2.72884 R15 2.08977 0.00004 0.00026 0.00048 0.00074 2.09051 R16 2.72906 -0.00027 -0.00070 0.00015 -0.00054 2.72852 R17 2.08401 -0.00003 -0.00003 -0.00012 -0.00015 2.08387 R18 2.08779 -0.00016 -0.00009 -0.00059 -0.00069 2.08710 R19 2.92222 0.00018 0.00005 0.00011 0.00014 2.92236 R20 2.08403 -0.00004 0.00015 -0.00006 0.00010 2.08413 R21 2.08687 0.00006 0.00012 0.00025 0.00037 2.08723 R22 2.72544 -0.00100 -0.00022 -0.00206 -0.00227 2.72317 R23 2.71870 0.00025 -0.00006 0.00130 0.00124 2.71994 R24 2.07517 0.00001 -0.00015 0.00030 0.00015 2.07533 R25 2.07633 0.00009 -0.00004 0.00052 0.00048 2.07681 A1 2.00128 -0.00009 0.00002 -0.00026 -0.00022 2.00105 A2 2.07673 0.00004 -0.00052 0.00048 0.00000 2.07673 A3 2.20518 0.00005 0.00041 -0.00023 0.00022 2.20541 A4 1.90274 -0.00002 -0.00060 -0.00039 -0.00099 1.90175 A5 1.95856 -0.00005 -0.00028 0.00006 -0.00018 1.95838 A6 1.87189 0.00008 0.00015 -0.00014 0.00002 1.87190 A7 1.92640 0.00007 0.00015 0.00052 0.00066 1.92706 A8 1.84940 -0.00009 0.00046 0.00054 0.00100 1.85040 A9 1.95061 0.00001 0.00012 -0.00059 -0.00049 1.95013 A10 1.90015 -0.00002 -0.00027 0.00107 0.00079 1.90094 A11 1.95889 -0.00007 -0.00024 -0.00012 -0.00030 1.95860 A12 1.87266 0.00009 0.00007 -0.00032 -0.00023 1.87242 A13 1.92782 0.00006 0.00004 -0.00005 -0.00001 1.92782 A14 1.85168 -0.00011 0.00016 -0.00091 -0.00074 1.85094 A15 1.94844 0.00006 0.00018 0.00030 0.00048 1.94891 A16 2.00108 -0.00008 0.00000 -0.00017 -0.00020 2.00088 A17 2.20552 0.00004 0.00043 -0.00028 0.00016 2.20568 A18 2.07659 0.00005 -0.00042 0.00045 0.00003 2.07663 A19 1.95425 0.00001 0.00048 0.00071 0.00120 1.95545 A20 1.91495 0.00007 -0.00006 -0.00042 -0.00048 1.91447 A21 1.95137 -0.00010 -0.00159 -0.00082 -0.00247 1.94891 A22 1.99399 -0.00003 0.00004 -0.00001 0.00001 1.99400 A23 1.81256 0.00003 0.00022 0.00035 0.00057 1.81313 A24 1.83124 0.00001 0.00085 0.00015 0.00106 1.83230 A25 1.91309 0.00013 0.00022 0.00068 0.00090 1.91399 A26 1.95582 0.00000 0.00043 -0.00002 0.00041 1.95623 A27 1.94737 -0.00007 -0.00056 0.00190 0.00132 1.94869 A28 1.99377 -0.00006 0.00014 -0.00034 -0.00019 1.99357 A29 1.83330 -0.00004 -0.00009 -0.00098 -0.00102 1.83228 A30 1.81504 0.00004 -0.00024 -0.00130 -0.00156 1.81347 A31 1.92620 -0.00002 -0.00005 -0.00052 -0.00057 1.92563 A32 1.90634 -0.00003 -0.00006 0.00007 0.00000 1.90635 A33 1.91869 0.00003 -0.00020 -0.00028 -0.00047 1.91821 A34 1.85286 0.00001 0.00009 0.00050 0.00059 1.85345 A35 1.93409 -0.00002 0.00006 0.00023 0.00029 1.93438 A36 1.92459 0.00002 0.00017 0.00002 0.00019 1.92478 A37 1.91740 0.00002 0.00009 0.00059 0.00068 1.91809 A38 1.92583 0.00001 0.00033 0.00025 0.00057 1.92641 A39 1.90670 0.00000 0.00007 0.00000 0.00007 1.90678 A40 1.93456 -0.00004 -0.00004 -0.00019 -0.00022 1.93434 A41 1.92440 0.00004 -0.00002 0.00002 -0.00001 1.92440 A42 1.85394 -0.00003 -0.00044 -0.00072 -0.00115 1.85279 A43 1.90014 0.00004 0.00036 -0.00016 0.00045 1.90060 A44 1.90098 -0.00014 0.00002 -0.00050 -0.00032 1.90066 A45 1.85550 0.00011 0.00095 -0.00103 0.00009 1.85559 A46 1.87263 -0.00009 -0.00023 0.00007 -0.00022 1.87241 A47 1.91177 0.00013 0.00000 0.00198 0.00197 1.91373 A48 1.87248 -0.00002 -0.00008 0.00054 0.00043 1.87291 A49 1.91872 -0.00016 -0.00094 -0.00164 -0.00262 1.91610 A50 2.02485 0.00005 0.00036 -0.00001 0.00035 2.02521 D1 -0.98692 0.00001 -0.00067 -0.00176 -0.00245 -0.98937 D2 -3.12647 -0.00003 -0.00026 -0.00219 -0.00247 -3.12894 D3 1.00812 -0.00006 -0.00036 -0.00140 -0.00176 1.00636 D4 2.15500 0.00002 -0.00001 -0.00185 -0.00182 2.15318 D5 0.01545 -0.00002 0.00039 -0.00228 -0.00185 0.01360 D6 -2.13315 -0.00005 0.00030 -0.00149 -0.00114 -2.13429 D7 -0.00157 0.00004 0.00059 0.00179 0.00238 0.00082 D8 3.13857 0.00001 0.00199 0.00228 0.00427 -3.14035 D9 3.13967 0.00003 -0.00024 0.00189 0.00170 3.14138 D10 -0.00338 0.00000 0.00115 0.00238 0.00359 0.00021 D11 -3.11624 0.00008 0.00076 0.00233 0.00310 -3.11314 D12 0.93375 0.00005 0.00039 0.00213 0.00254 0.93628 D13 -1.09045 0.00006 0.00032 0.00269 0.00299 -1.08746 D14 -0.95749 0.00005 0.00014 0.00250 0.00264 -0.95485 D15 3.09250 0.00002 -0.00023 0.00230 0.00208 3.09458 D16 1.06830 0.00003 -0.00030 0.00286 0.00254 1.07084 D17 1.15734 0.00004 0.00064 0.00240 0.00303 1.16037 D18 -1.07586 0.00002 0.00027 0.00220 0.00248 -1.07338 D19 -3.10006 0.00003 0.00020 0.00276 0.00293 -3.09713 D20 -0.95686 -0.00004 -0.00017 -0.00021 -0.00038 -0.95725 D21 -3.09497 0.00000 -0.00040 -0.00054 -0.00094 -3.09591 D22 1.15620 0.00002 -0.00010 0.00019 0.00008 1.15628 D23 1.07370 -0.00007 -0.00057 -0.00046 -0.00102 1.07267 D24 -1.06441 -0.00003 -0.00080 -0.00078 -0.00158 -1.06599 D25 -3.09642 -0.00001 -0.00050 -0.00006 -0.00056 -3.09698 D26 -3.11036 -0.00004 -0.00006 0.00018 0.00014 -3.11022 D27 1.03472 0.00000 -0.00029 -0.00015 -0.00042 1.03430 D28 -0.99730 0.00003 0.00001 0.00057 0.00060 -0.99669 D29 0.99212 -0.00009 -0.00023 -0.00231 -0.00253 0.98960 D30 -2.14813 -0.00007 -0.00153 -0.00276 -0.00426 -2.15239 D31 3.13188 -0.00009 -0.00048 -0.00170 -0.00218 3.12970 D32 -0.00837 -0.00006 -0.00179 -0.00215 -0.00392 -0.01229 D33 -1.00470 0.00000 -0.00031 -0.00162 -0.00193 -1.00662 D34 2.13824 0.00003 -0.00162 -0.00207 -0.00367 2.13457 D35 -0.94298 -0.00006 -0.00007 0.00223 0.00214 -0.94085 D36 3.10756 -0.00008 -0.00077 0.00215 0.00137 3.10893 D37 1.08024 -0.00008 -0.00039 0.00256 0.00221 1.08245 D38 -3.10135 0.00001 0.00030 0.00169 0.00199 -3.09936 D39 0.94920 -0.00001 -0.00040 0.00161 0.00121 0.95041 D40 -1.07813 -0.00001 -0.00002 0.00202 0.00206 -1.07607 D41 1.06745 -0.00002 -0.00003 0.00190 0.00187 1.06932 D42 -1.16519 -0.00004 -0.00073 0.00183 0.00109 -1.16410 D43 3.09067 -0.00004 -0.00035 0.00224 0.00194 3.09261 D44 3.09277 0.00001 -0.00037 0.00018 -0.00018 3.09258 D45 -1.15971 0.00000 -0.00033 0.00053 0.00021 -1.15951 D46 0.95415 0.00003 -0.00028 0.00042 0.00015 0.95430 D47 1.06370 0.00005 -0.00017 -0.00045 -0.00061 1.06308 D48 3.09440 0.00004 -0.00013 -0.00010 -0.00022 3.09418 D49 -1.07492 0.00007 -0.00008 -0.00021 -0.00028 -1.07520 D50 -1.03737 0.00002 -0.00042 0.00001 -0.00041 -1.03778 D51 0.99334 0.00001 -0.00037 0.00035 -0.00002 0.99332 D52 3.10720 0.00004 -0.00033 0.00025 -0.00008 3.10712 D53 0.00568 0.00001 -0.00014 -0.00248 -0.00261 0.00306 D54 2.21703 0.00006 0.00074 -0.00221 -0.00147 2.21556 D55 -2.08869 0.00005 0.00046 -0.00452 -0.00406 -2.09275 D56 -2.20527 -0.00004 -0.00076 -0.00308 -0.00384 -2.20911 D57 0.00608 0.00001 0.00011 -0.00281 -0.00270 0.00339 D58 1.98355 0.00000 -0.00016 -0.00513 -0.00529 1.97826 D59 2.10456 -0.00007 -0.00156 -0.00358 -0.00517 2.09939 D60 -1.96727 -0.00002 -0.00069 -0.00331 -0.00403 -1.97130 D61 0.01019 -0.00003 -0.00096 -0.00563 -0.00661 0.00358 D62 1.80897 0.00010 0.00391 0.00082 0.00471 1.81368 D63 -2.36396 0.00008 0.00378 0.00145 0.00520 -2.35876 D64 -0.26557 0.00006 0.00429 0.00166 0.00594 -0.25964 D65 -1.82352 0.00003 -0.00248 0.00679 0.00429 -1.81923 D66 0.24794 0.00012 -0.00257 0.00801 0.00544 0.25338 D67 2.34811 0.00005 -0.00253 0.00660 0.00406 2.35217 D68 0.00137 0.00003 0.00041 0.00032 0.00074 0.00211 D69 2.13430 0.00002 0.00086 0.00091 0.00177 2.13607 D70 -2.10101 -0.00001 0.00028 -0.00008 0.00021 -2.10080 D71 -2.13257 0.00004 0.00057 0.00101 0.00158 -2.13099 D72 0.00035 0.00003 0.00102 0.00159 0.00262 0.00297 D73 2.04823 0.00000 0.00044 0.00061 0.00105 2.04928 D74 2.10425 0.00003 0.00032 0.00024 0.00056 2.10481 D75 -2.04601 0.00002 0.00077 0.00083 0.00160 -2.04441 D76 0.00186 -0.00001 0.00019 -0.00016 0.00003 0.00189 D77 -0.41782 -0.00010 0.00515 -0.00716 -0.00201 -0.41983 D78 -2.41696 -0.00008 0.00488 -0.00732 -0.00245 -2.41941 D79 1.65453 -0.00017 0.00457 -0.00864 -0.00403 1.65050 D80 0.42512 0.00007 -0.00603 0.00317 -0.00281 0.42231 D81 2.42436 0.00001 -0.00587 0.00300 -0.00282 2.42154 D82 -1.64265 -0.00006 -0.00609 0.00227 -0.00381 -1.64647 Item Value Threshold Converged? Maximum Force 0.000996 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.009280 0.001800 NO RMS Displacement 0.001796 0.001200 NO Predicted change in Energy=-6.868051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064578 0.701837 1.579069 2 6 0 0.104116 1.699479 2.706342 3 6 0 -1.283582 2.571983 0.682149 4 6 0 -0.779647 1.150873 0.536926 5 1 0 0.381532 -0.275140 1.674767 6 1 0 -1.015448 0.602116 -0.360755 7 6 0 0.756080 2.992084 2.143100 8 1 0 0.929620 3.747239 2.932367 9 6 0 -0.072734 3.512743 0.930213 10 1 0 -0.379258 4.572577 1.011383 11 1 0 -1.857419 2.905364 -0.204135 12 1 0 0.710442 1.292144 3.538421 13 6 0 -2.142976 2.627228 1.976278 14 1 0 -2.495722 3.656040 2.158317 15 1 0 -3.048956 2.010931 1.837793 16 6 0 -1.319587 2.107489 3.177691 17 1 0 -1.257302 2.871720 3.970407 18 1 0 -1.817234 1.232638 3.632597 19 8 0 0.847120 3.501856 -0.182668 20 8 0 2.074436 2.736455 1.612214 21 6 0 2.002846 2.718830 0.174774 22 1 0 2.886540 3.250323 -0.202950 23 1 0 1.873334 1.686280 -0.178595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514758 0.000000 3 C 2.405802 2.604674 0.000000 4 C 1.341275 2.405903 1.514792 0.000000 5 H 1.078265 2.245045 3.444417 2.162529 0.000000 6 H 2.162640 3.444519 2.244977 1.078224 2.620015 7 C 2.497367 1.553424 2.543832 2.885881 3.321803 8 H 3.477689 2.219429 3.367932 3.924391 4.249881 9 C 2.884835 2.544373 1.553292 2.496564 3.887001 10 H 3.924783 3.370642 2.220038 3.477568 4.951691 11 H 3.354046 3.711152 1.107218 2.188379 4.319581 12 H 2.188191 1.107207 3.711119 3.353996 2.457187 13 C 2.860882 2.538333 1.554471 2.471846 3.858470 14 H 3.869536 3.299640 2.196255 3.442337 4.895569 15 H 3.269125 3.285308 2.183310 2.753492 4.125645 16 C 2.471133 1.554211 2.538657 2.860120 3.290822 17 H 3.442308 2.196696 3.301995 3.870176 4.225929 18 H 2.751460 2.183455 3.283866 3.265953 3.307728 19 O 3.431475 3.485255 2.480415 2.948103 4.234683 20 O 2.952313 2.480846 3.488317 3.437456 3.455364 21 C 3.211626 3.324618 3.328603 3.214328 3.720550 22 H 4.287128 4.314045 4.316649 4.289060 4.714846 23 H 2.795356 3.384253 3.389907 2.799454 3.083438 6 7 8 9 10 6 H 0.000000 7 C 3.888386 0.000000 8 H 4.951741 1.106037 0.000000 9 C 3.320702 1.558561 2.251294 0.000000 10 H 4.248772 2.251163 2.466683 1.106252 0.000000 11 H 2.457316 3.513888 4.279484 2.200171 2.538118 12 H 4.319537 2.199727 2.538273 3.513854 4.281893 13 C 3.291523 2.926683 3.407253 2.482798 2.797518 14 H 4.226511 3.318928 3.512896 2.720228 2.575833 15 H 3.309612 3.941342 4.476821 3.455002 3.791078 16 C 3.857363 2.482192 2.794261 2.929255 3.413762 17 H 4.895770 2.721625 2.574235 3.325190 3.524159 18 H 4.121562 3.454880 3.789294 3.942719 4.482603 19 O 3.450995 2.382721 3.125775 1.443868 2.018961 20 O 4.242098 1.444039 2.018685 2.382874 3.122972 21 C 3.725234 2.345933 3.132692 2.347130 3.132206 22 H 4.718412 3.179544 3.729166 3.179659 3.726714 23 H 3.090899 2.888538 3.849187 2.890088 3.849797 11 12 13 14 15 11 H 0.000000 12 H 4.816961 0.000000 13 C 2.216552 3.516352 0.000000 14 H 2.559712 4.215706 1.102734 0.000000 15 H 2.527695 4.188301 1.104446 1.764990 0.000000 16 C 3.516051 2.217190 1.546445 2.195547 2.189833 17 H 4.217590 2.560018 2.195619 2.330774 2.915309 18 H 4.185706 2.530130 2.189608 2.916629 2.311753 19 O 2.769620 4.329898 3.790342 4.083941 4.635141 20 O 4.334413 2.767090 4.234505 4.693635 5.179423 21 C 3.883299 3.875546 4.521243 5.004989 5.365394 22 H 4.756485 4.750550 5.516639 5.891429 6.397722 23 H 3.924964 3.914572 4.653989 5.331958 5.329181 16 17 18 19 20 16 C 0.000000 17 H 1.102872 0.000000 18 H 1.104516 1.764718 0.000000 19 O 4.234489 4.698265 5.177295 0.000000 20 O 3.790212 4.084097 4.635570 2.305157 0.000000 21 C 4.519934 5.005873 5.362678 1.441041 1.439330 22 H 5.516005 5.893359 6.395934 2.054974 2.053873 23 H 4.651540 5.331076 5.324591 2.085534 2.085740 21 22 23 21 C 0.000000 22 H 1.098215 0.000000 23 H 1.099001 1.863708 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600755 0.666814 1.471600 2 6 0 -0.722694 1.302136 0.101933 3 6 0 -0.725858 -1.302528 0.095399 4 6 0 -0.602954 -0.674456 1.468358 5 1 0 -0.523035 1.303858 2.338081 6 1 0 -0.527533 -1.316145 2.331558 7 6 0 0.428212 0.779640 -0.801138 8 1 0 0.404490 1.235066 -1.808780 9 6 0 0.428031 -0.778920 -0.802983 10 1 0 0.407608 -1.231613 -1.812164 11 1 0 -0.711389 -2.408822 0.138238 12 1 0 -0.703749 2.408117 0.150452 13 6 0 -2.040785 -0.769984 -0.540009 14 1 0 -2.155361 -1.158365 -1.565707 15 1 0 -2.903232 -1.154233 0.033000 16 6 0 -2.039608 0.776450 -0.534436 17 1 0 -2.156647 1.172393 -1.557109 18 1 0 -2.900558 1.157496 0.043080 19 8 0 1.721258 -1.152946 -0.281040 20 8 0 1.723534 1.152209 -0.282887 21 6 0 2.327764 0.000596 0.333850 22 1 0 3.389616 -0.000765 0.053591 23 1 0 2.113346 0.000416 1.411731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268641 1.1685622 1.0611073 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 387.9882504032 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001569 -0.000038 -0.000130 Ang= 0.18 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) = -0.114054970698 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 0.000060139 0.000074477 0.000192270 2 6 0.000102592 -0.000096210 -0.000177081 3 6 0.000030142 -0.000176091 -0.000067614 4 6 -0.000127386 0.000243339 -0.000018538 5 1 -0.000010757 0.000059873 -0.000030984 6 1 0.000060288 0.000009277 0.000030484 7 6 -0.000025460 -0.000120515 0.000088217 8 1 -0.000002104 0.000011170 0.000035264 9 6 -0.000038540 0.000007373 0.000037168 10 1 -0.000052005 -0.000096648 -0.000009490 11 1 0.000091433 -0.000007687 0.000003716 12 1 -0.000036489 0.000017940 -0.000026077 13 6 0.000033741 0.000027219 -0.000071159 14 1 -0.000024208 0.000001947 0.000020472 15 1 -0.000003500 0.000002296 0.000024769 16 6 -0.000096966 0.000044665 0.000142304 17 1 0.000021368 -0.000028702 -0.000052232 18 1 0.000024045 -0.000003144 -0.000007290 19 8 0.000523261 -0.000191253 0.000113409 20 8 -0.000011750 0.000044293 0.000100098 21 6 -0.000501826 0.000206750 -0.000370473 22 1 -0.000021534 -0.000013956 -0.000000140 23 1 0.000005515 -0.000016413 0.000042906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523261 RMS 0.000125333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515538 RMS 0.000058204 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 11 12 13 14 15 16 DE= -7.08D-06 DEPred=-6.87D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 2.0182D+00 7.7131D-02 Trust test= 1.03D+00 RLast= 2.57D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00469 0.00538 0.00654 0.01017 0.01213 Eigenvalues --- 0.02084 0.02174 0.02668 0.02911 0.03406 Eigenvalues --- 0.03915 0.04303 0.04689 0.04830 0.04994 Eigenvalues --- 0.05034 0.05200 0.05825 0.06971 0.07571 Eigenvalues --- 0.07687 0.07962 0.08021 0.08318 0.08390 Eigenvalues --- 0.08745 0.09064 0.09310 0.10122 0.10246 Eigenvalues --- 0.11832 0.12417 0.12593 0.14243 0.16002 Eigenvalues --- 0.16865 0.18484 0.23687 0.25245 0.25595 Eigenvalues --- 0.27046 0.27512 0.27892 0.29193 0.30066 Eigenvalues --- 0.30853 0.31460 0.31469 0.31493 0.31529 Eigenvalues --- 0.31581 0.31583 0.31590 0.31801 0.32368 Eigenvalues --- 0.34025 0.35429 0.37199 0.37313 0.39567 Eigenvalues --- 0.45121 0.59794 0.66374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.97972737D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24438 -0.21960 -0.06582 0.13627 -0.09523 Iteration 1 RMS(Cart)= 0.00236187 RMS(Int)= 0.00001640 Iteration 2 RMS(Cart)= 0.00000689 RMS(Int)= 0.00001564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86248 -0.00021 0.00021 -0.00081 -0.00060 2.86188 R2 2.53464 0.00004 0.00029 -0.00042 -0.00013 2.53451 R3 2.03763 -0.00006 0.00008 -0.00015 -0.00007 2.03756 R4 2.93555 -0.00012 0.00008 -0.00035 -0.00027 2.93528 R5 2.09232 -0.00005 0.00005 -0.00014 -0.00009 2.09223 R6 2.93703 0.00006 -0.00011 0.00018 0.00008 2.93711 R7 2.86254 -0.00024 0.00013 -0.00086 -0.00073 2.86182 R8 2.93530 -0.00011 0.00000 -0.00046 -0.00046 2.93483 R9 2.09234 -0.00005 0.00004 -0.00012 -0.00008 2.09226 R10 2.93752 0.00003 -0.00006 0.00020 0.00015 2.93768 R11 2.03755 -0.00004 0.00007 -0.00010 -0.00003 2.03752 R12 2.09011 0.00003 -0.00008 0.00004 -0.00004 2.09007 R13 2.94525 -0.00003 0.00008 0.00026 0.00033 2.94558 R14 2.72884 -0.00004 -0.00006 0.00009 0.00004 2.72888 R15 2.09051 -0.00008 0.00010 -0.00003 0.00007 2.09059 R16 2.72852 0.00007 0.00012 0.00015 0.00026 2.72878 R17 2.08387 0.00001 -0.00003 0.00008 0.00005 2.08391 R18 2.08710 0.00000 -0.00011 -0.00004 -0.00015 2.08696 R19 2.92236 0.00005 0.00000 0.00011 0.00012 2.92247 R20 2.08413 -0.00006 0.00000 -0.00008 -0.00009 2.08404 R21 2.08723 -0.00001 0.00004 0.00005 0.00009 2.08733 R22 2.72317 -0.00052 -0.00054 -0.00093 -0.00147 2.72170 R23 2.71994 0.00017 0.00039 0.00052 0.00092 2.72085 R24 2.07533 -0.00002 0.00006 -0.00007 -0.00002 2.07531 R25 2.07681 0.00000 0.00011 0.00009 0.00020 2.07701 A1 2.00105 0.00002 -0.00005 0.00010 0.00004 2.00109 A2 2.07673 0.00001 0.00005 0.00017 0.00020 2.07693 A3 2.20541 -0.00003 0.00003 -0.00026 -0.00024 2.20516 A4 1.90175 -0.00004 -0.00003 -0.00021 -0.00024 1.90151 A5 1.95838 0.00001 0.00002 -0.00005 -0.00004 1.95834 A6 1.87190 0.00002 -0.00007 -0.00004 -0.00011 1.87179 A7 1.92706 0.00001 0.00001 0.00029 0.00030 1.92736 A8 1.85040 0.00000 0.00009 0.00036 0.00045 1.85085 A9 1.95013 -0.00001 -0.00001 -0.00034 -0.00035 1.94978 A10 1.90094 -0.00003 0.00034 -0.00029 0.00006 1.90100 A11 1.95860 0.00000 -0.00001 -0.00016 -0.00020 1.95840 A12 1.87242 0.00002 -0.00011 0.00032 0.00020 1.87263 A13 1.92782 -0.00001 0.00013 -0.00056 -0.00043 1.92739 A14 1.85094 0.00000 -0.00024 -0.00012 -0.00037 1.85057 A15 1.94891 0.00003 -0.00008 0.00081 0.00073 1.94964 A16 2.00088 0.00002 -0.00005 0.00021 0.00016 2.00105 A17 2.20568 -0.00005 0.00002 -0.00045 -0.00043 2.20525 A18 2.07663 0.00002 0.00002 0.00024 0.00026 2.07689 A19 1.95545 -0.00001 0.00014 0.00001 0.00014 1.95559 A20 1.91447 0.00001 -0.00006 -0.00024 -0.00030 1.91417 A21 1.94891 0.00002 -0.00012 0.00013 0.00004 1.94894 A22 1.99400 0.00002 -0.00007 0.00015 0.00009 1.99409 A23 1.81313 0.00003 0.00010 0.00034 0.00044 1.81356 A24 1.83230 -0.00008 0.00000 -0.00037 -0.00040 1.83190 A25 1.91399 0.00001 0.00009 0.00013 0.00022 1.91421 A26 1.95623 -0.00003 -0.00004 -0.00038 -0.00043 1.95580 A27 1.94869 -0.00004 0.00074 0.00003 0.00078 1.94948 A28 1.99357 0.00002 -0.00008 0.00035 0.00027 1.99384 A29 1.83228 0.00001 -0.00029 -0.00015 -0.00046 1.83182 A30 1.81347 0.00003 -0.00042 0.00004 -0.00037 1.81310 A31 1.92563 0.00002 -0.00013 0.00011 -0.00002 1.92562 A32 1.90635 0.00001 -0.00002 0.00036 0.00034 1.90669 A33 1.91821 0.00000 -0.00002 -0.00016 -0.00019 1.91803 A34 1.85345 -0.00001 0.00012 -0.00007 0.00005 1.85350 A35 1.93438 -0.00001 0.00004 -0.00014 -0.00011 1.93427 A36 1.92478 -0.00002 0.00001 -0.00008 -0.00007 1.92470 A37 1.91809 -0.00004 0.00011 -0.00004 0.00006 1.91815 A38 1.92641 0.00000 0.00005 0.00004 0.00009 1.92650 A39 1.90678 0.00000 0.00005 -0.00023 -0.00017 1.90660 A40 1.93434 0.00002 -0.00003 0.00010 0.00007 1.93441 A41 1.92440 0.00001 -0.00002 0.00005 0.00004 1.92443 A42 1.85279 0.00000 -0.00017 0.00008 -0.00009 1.85270 A43 1.90060 0.00005 0.00001 -0.00057 -0.00068 1.89991 A44 1.90066 -0.00003 -0.00014 -0.00040 -0.00061 1.90006 A45 1.85559 0.00004 -0.00035 -0.00045 -0.00087 1.85471 A46 1.87241 -0.00003 0.00002 -0.00014 -0.00010 1.87231 A47 1.91373 0.00004 0.00054 0.00087 0.00141 1.91515 A48 1.87291 -0.00002 0.00016 -0.00009 0.00008 1.87300 A49 1.91610 -0.00004 -0.00040 -0.00025 -0.00064 1.91546 A50 2.02521 0.00001 0.00000 0.00001 0.00001 2.02522 D1 -0.98937 0.00001 -0.00026 0.00103 0.00078 -0.98858 D2 -3.12894 0.00002 -0.00025 0.00085 0.00060 -3.12834 D3 1.00636 0.00001 -0.00020 0.00133 0.00114 1.00749 D4 2.15318 -0.00001 -0.00025 -0.00068 -0.00094 2.15223 D5 0.01360 0.00000 -0.00024 -0.00086 -0.00113 0.01247 D6 -2.13429 -0.00001 -0.00019 -0.00038 -0.00059 -2.13488 D7 0.00082 -0.00001 0.00031 -0.00223 -0.00192 -0.00110 D8 -3.14035 -0.00003 0.00039 -0.00122 -0.00083 -3.14118 D9 3.14138 0.00002 0.00035 -0.00037 -0.00004 3.14133 D10 0.00021 -0.00001 0.00044 0.00064 0.00104 0.00126 D11 -3.11314 0.00001 0.00042 0.00130 0.00172 -3.11142 D12 0.93628 -0.00002 0.00045 0.00129 0.00173 0.93802 D13 -1.08746 0.00006 0.00055 0.00182 0.00239 -1.08507 D14 -0.95485 0.00000 0.00042 0.00129 0.00171 -0.95314 D15 3.09458 -0.00002 0.00044 0.00128 0.00172 3.09630 D16 1.07084 0.00005 0.00055 0.00181 0.00237 1.07321 D17 1.16037 0.00000 0.00047 0.00126 0.00173 1.16211 D18 -1.07338 -0.00002 0.00050 0.00125 0.00174 -1.07164 D19 -3.09713 0.00005 0.00060 0.00178 0.00240 -3.09473 D20 -0.95725 0.00003 -0.00008 0.00079 0.00071 -0.95654 D21 -3.09591 0.00002 -0.00014 0.00066 0.00052 -3.09539 D22 1.15628 0.00002 0.00000 0.00068 0.00068 1.15696 D23 1.07267 0.00000 -0.00011 0.00071 0.00060 1.07327 D24 -1.06599 -0.00001 -0.00017 0.00058 0.00041 -1.06558 D25 -3.09698 -0.00001 -0.00002 0.00060 0.00057 -3.09641 D26 -3.11022 0.00001 -0.00003 0.00109 0.00106 -3.10917 D27 1.03430 0.00001 -0.00009 0.00097 0.00087 1.03517 D28 -0.99669 0.00000 0.00005 0.00098 0.00103 -0.99566 D29 0.98960 0.00000 -0.00046 0.00135 0.00089 0.99049 D30 -2.15239 0.00002 -0.00053 0.00043 -0.00011 -2.15250 D31 3.12970 -0.00004 -0.00008 0.00033 0.00025 3.12995 D32 -0.01229 -0.00002 -0.00015 -0.00059 -0.00075 -0.01303 D33 -1.00662 0.00001 -0.00029 0.00147 0.00118 -1.00544 D34 2.13457 0.00003 -0.00036 0.00055 0.00018 2.13475 D35 -0.94085 0.00001 0.00055 0.00125 0.00181 -0.93904 D36 3.10893 -0.00001 0.00062 0.00098 0.00161 3.11054 D37 1.08245 0.00000 0.00070 0.00116 0.00184 1.08429 D38 -3.09936 0.00003 0.00029 0.00201 0.00230 -3.09706 D39 0.95041 0.00002 0.00036 0.00175 0.00210 0.95251 D40 -1.07607 0.00003 0.00043 0.00193 0.00234 -1.07373 D41 1.06932 0.00001 0.00046 0.00142 0.00189 1.07120 D42 -1.16410 0.00000 0.00053 0.00116 0.00169 -1.16241 D43 3.09261 0.00000 0.00061 0.00134 0.00192 3.09453 D44 3.09258 -0.00002 0.00005 0.00015 0.00020 3.09279 D45 -1.15951 -0.00002 0.00012 0.00034 0.00046 -1.15905 D46 0.95430 -0.00003 0.00011 0.00037 0.00047 0.95477 D47 1.06308 0.00001 -0.00017 0.00038 0.00021 1.06330 D48 3.09418 0.00002 -0.00010 0.00057 0.00047 3.09465 D49 -1.07520 0.00001 -0.00012 0.00060 0.00048 -1.07472 D50 -1.03778 0.00001 -0.00013 0.00068 0.00055 -1.03722 D51 0.99332 0.00002 -0.00006 0.00087 0.00081 0.99413 D52 3.10712 0.00001 -0.00008 0.00090 0.00082 3.10794 D53 0.00306 0.00000 -0.00061 -0.00203 -0.00264 0.00042 D54 2.21556 -0.00001 -0.00066 -0.00217 -0.00283 2.21273 D55 -2.09275 0.00003 -0.00137 -0.00205 -0.00342 -2.09617 D56 -2.20911 -0.00001 -0.00070 -0.00196 -0.00265 -2.21177 D57 0.00339 -0.00002 -0.00074 -0.00210 -0.00284 0.00055 D58 1.97826 0.00002 -0.00146 -0.00197 -0.00343 1.97483 D59 2.09939 -0.00001 -0.00078 -0.00221 -0.00298 2.09641 D60 -1.97130 -0.00002 -0.00083 -0.00235 -0.00317 -1.97446 D61 0.00358 0.00002 -0.00154 -0.00223 -0.00376 -0.00018 D62 1.81368 -0.00002 -0.00013 -0.00088 -0.00100 1.81267 D63 -2.35876 0.00000 0.00004 -0.00060 -0.00055 -2.35931 D64 -0.25964 0.00000 0.00001 -0.00044 -0.00043 -0.26006 D65 -1.81923 0.00004 0.00229 0.00418 0.00648 -1.81274 D66 0.25338 0.00004 0.00262 0.00426 0.00688 0.26026 D67 2.35217 0.00007 0.00220 0.00460 0.00681 2.35898 D68 0.00211 0.00000 0.00006 -0.00118 -0.00111 0.00100 D69 2.13607 -0.00001 0.00018 -0.00109 -0.00091 2.13516 D70 -2.10080 0.00002 -0.00006 -0.00090 -0.00096 -2.10176 D71 -2.13099 -0.00001 0.00021 -0.00111 -0.00090 -2.13189 D72 0.00297 -0.00003 0.00033 -0.00102 -0.00070 0.00227 D73 2.04928 0.00000 0.00009 -0.00083 -0.00074 2.04853 D74 2.10481 0.00001 0.00003 -0.00088 -0.00085 2.10395 D75 -2.04441 0.00000 0.00014 -0.00079 -0.00065 -2.04506 D76 0.00189 0.00002 -0.00009 -0.00061 -0.00070 0.00120 D77 -0.41983 -0.00004 -0.00266 -0.00466 -0.00732 -0.42716 D78 -2.41941 -0.00002 -0.00268 -0.00428 -0.00695 -2.42637 D79 1.65050 -0.00004 -0.00305 -0.00476 -0.00783 1.64267 D80 0.42231 0.00005 0.00159 0.00317 0.00474 0.42704 D81 2.42154 0.00003 0.00152 0.00275 0.00425 2.42578 D82 -1.64647 0.00000 0.00137 0.00253 0.00389 -1.64258 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000058 0.000300 YES Maximum Displacement 0.016160 0.001800 NO RMS Displacement 0.002363 0.001200 NO Predicted change in Energy=-1.861466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063669 0.702506 1.579943 2 6 0 0.104257 1.699986 2.707049 3 6 0 -1.282198 2.572103 0.681938 4 6 0 -0.776952 1.151859 0.536803 5 1 0 0.382828 -0.274267 1.675495 6 1 0 -1.011117 0.602998 -0.361224 7 6 0 0.756879 2.992154 2.143961 8 1 0 0.931685 3.746898 2.933314 9 6 0 -0.072738 3.513766 0.931809 10 1 0 -0.381024 4.573005 1.014579 11 1 0 -1.854651 2.905337 -0.205243 12 1 0 0.709645 1.292504 3.539676 13 6 0 -2.142959 2.626483 1.975290 14 1 0 -2.496889 3.654976 2.156994 15 1 0 -3.048122 2.009224 1.836361 16 6 0 -1.319858 2.107820 3.177445 17 1 0 -1.258325 2.872443 3.969778 18 1 0 -1.817289 1.232949 3.632667 19 8 0 0.847995 3.506796 -0.180555 20 8 0 2.074308 2.735501 1.611214 21 6 0 1.999751 2.717811 0.173440 22 1 0 2.885281 3.244793 -0.206277 23 1 0 1.864783 1.685442 -0.178753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514441 0.000000 3 C 2.405539 2.604595 0.000000 4 C 1.341205 2.405605 1.514407 0.000000 5 H 1.078228 2.244856 3.444022 2.162301 0.000000 6 H 2.162334 3.444087 2.244782 1.078209 2.619333 7 C 2.496779 1.553282 2.543971 2.884836 3.320976 8 H 3.477163 2.219388 3.368993 3.923891 4.248896 9 C 2.885020 2.544131 1.553048 2.496107 3.887133 10 H 3.924425 3.369598 2.219543 3.476962 4.951397 11 H 3.353650 3.711015 1.107176 2.187865 4.318955 12 H 2.187845 1.107161 3.710994 3.353654 2.456980 13 C 2.860321 2.538473 1.554551 2.471788 3.857957 14 H 3.869190 3.300077 2.196333 3.442208 4.895260 15 H 3.268061 3.284999 2.183579 2.753569 4.124516 16 C 2.470816 1.554253 2.538608 2.860348 3.290795 17 H 3.441967 2.196763 3.301615 3.870070 4.225979 18 H 2.751406 2.183399 3.284275 3.266994 3.307981 19 O 3.434316 3.486541 2.480981 2.949709 4.237658 20 O 2.950422 2.480776 3.486601 3.433943 3.453106 21 C 3.208956 3.323859 3.324303 3.208475 3.717948 22 H 4.283702 4.313698 4.313851 4.283046 4.710321 23 H 2.788924 3.380461 3.380894 2.788457 3.078131 6 7 8 9 10 6 H 0.000000 7 C 3.887136 0.000000 8 H 4.951016 1.106016 0.000000 9 C 3.320400 1.558735 2.251496 0.000000 10 H 4.248624 2.251537 2.467226 1.106290 0.000000 11 H 2.456958 3.513743 4.280471 2.199611 2.537846 12 H 4.318965 2.199787 2.537918 3.513844 4.281047 13 C 3.291635 2.927666 3.409776 2.482325 2.795770 14 H 4.226525 3.320619 3.516567 2.719839 2.573864 15 H 3.310022 3.941929 4.479027 3.454674 3.789685 16 C 3.857718 2.482533 2.795643 2.928288 3.411236 17 H 4.895821 2.721945 2.575863 3.323577 3.520620 18 H 4.122853 3.455053 3.790237 3.942109 4.480315 19 O 3.452677 2.382548 3.124233 1.444006 2.018820 20 O 4.237680 1.444060 2.019024 2.382666 3.124268 21 C 3.718013 2.345836 3.133159 2.346035 3.133265 22 H 4.710096 3.180807 3.731712 3.180796 3.731405 23 H 3.078275 2.886165 3.847756 2.886192 3.847819 11 12 13 14 15 11 H 0.000000 12 H 4.816769 0.000000 13 C 2.217117 3.516270 0.000000 14 H 2.560195 4.216034 1.102760 0.000000 15 H 2.528941 4.187575 1.104369 1.764983 0.000000 16 C 3.516336 2.216942 1.546507 2.195545 2.189778 17 H 4.217522 2.560097 2.195690 2.330790 2.915474 18 H 4.186626 2.529345 2.189726 2.916451 2.311768 19 O 2.768874 4.331553 3.790571 4.083423 4.635775 20 O 4.331869 2.768305 4.234357 4.694588 5.178558 21 C 3.877497 3.876521 4.518523 5.003253 5.361756 22 H 4.752072 4.751525 5.515862 5.892457 6.395645 23 H 3.914465 3.913497 4.646231 5.325313 5.319977 16 17 18 19 20 16 C 0.000000 17 H 1.102826 0.000000 18 H 1.104566 1.764661 0.000000 19 O 4.234724 4.697260 5.178300 0.000000 20 O 3.790438 4.085097 4.635566 2.304165 0.000000 21 C 4.518399 5.005112 5.361051 1.440261 1.439814 22 H 5.515928 5.894704 6.395246 2.054224 2.054344 23 H 4.645901 5.326638 5.318771 2.085950 2.085787 21 22 23 21 C 0.000000 22 H 1.098207 0.000000 23 H 1.099109 1.863799 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600939 0.670732 1.469546 2 6 0 -0.723925 1.302226 0.098553 3 6 0 -0.723869 -1.302369 0.099008 4 6 0 -0.600132 -0.670472 1.469710 5 1 0 -0.523233 1.309914 2.334407 6 1 0 -0.522752 -1.309418 2.334751 7 6 0 0.427734 0.779015 -0.802900 8 1 0 0.404625 1.232906 -1.811226 9 6 0 0.427882 -0.779719 -0.802250 10 1 0 0.405401 -1.234319 -1.810571 11 1 0 -0.707068 -2.408460 0.145053 12 1 0 -0.706848 2.408309 0.144301 13 6 0 -2.040183 -0.773310 -0.536634 14 1 0 -2.155399 -1.164993 -1.561031 15 1 0 -2.901719 -1.156394 0.038375 16 6 0 -2.040407 0.773197 -0.536037 17 1 0 -2.158067 1.165796 -1.559877 18 1 0 -2.901605 1.155373 0.040457 19 8 0 1.722892 -1.152030 -0.283129 20 8 0 1.722601 1.152135 -0.283851 21 6 0 2.325268 0.000601 0.335688 22 1 0 3.388427 0.000264 0.060456 23 1 0 2.105724 0.000781 1.412647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270662 1.1690528 1.0616211 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 388.0251800996 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001049 -0.000107 -0.000350 Ang= 0.13 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) = -0.114056907144 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 0.000222154 -0.000060553 0.000091732 2 6 0.000028555 -0.000084863 0.000008017 3 6 -0.000044872 -0.000046304 -0.000076851 4 6 -0.000271343 -0.000009086 -0.000080646 5 1 -0.000016762 0.000012111 -0.000001278 6 1 0.000040354 0.000008999 -0.000005170 7 6 -0.000050094 -0.000044397 0.000033683 8 1 0.000014411 0.000006021 0.000010281 9 6 0.000042063 0.000225158 0.000066670 10 1 0.000000888 -0.000093972 -0.000004100 11 1 -0.000000300 0.000008115 0.000016641 12 1 0.000005885 0.000025386 0.000002644 13 6 0.000077077 0.000045910 -0.000059035 14 1 -0.000026900 -0.000010443 0.000010640 15 1 -0.000017703 -0.000012446 -0.000003999 16 6 -0.000119859 0.000030057 0.000127356 17 1 0.000029633 -0.000009304 -0.000050829 18 1 0.000022724 0.000017103 -0.000021877 19 8 0.000134576 -0.000115387 0.000023868 20 8 0.000024754 0.000023765 0.000020177 21 6 -0.000107738 0.000063574 -0.000144924 22 1 -0.000008163 -0.000021916 0.000027848 23 1 0.000020660 0.000042473 0.000009152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271343 RMS 0.000072017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184516 RMS 0.000027983 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 11 12 13 14 15 16 17 DE= -1.94D-06 DEPred=-1.86D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 2.0182D+00 7.0471D-02 Trust test= 1.04D+00 RLast= 2.35D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00450 0.00550 0.00667 0.01024 0.01182 Eigenvalues --- 0.02096 0.02358 0.02596 0.02898 0.03477 Eigenvalues --- 0.03960 0.04327 0.04781 0.04866 0.05020 Eigenvalues --- 0.05050 0.05192 0.05825 0.06964 0.07568 Eigenvalues --- 0.07669 0.07966 0.08010 0.08327 0.08350 Eigenvalues --- 0.08748 0.09080 0.09305 0.10002 0.10212 Eigenvalues --- 0.11790 0.12415 0.12581 0.14181 0.16000 Eigenvalues --- 0.16863 0.18479 0.23809 0.25248 0.25746 Eigenvalues --- 0.27161 0.27615 0.28020 0.29175 0.30166 Eigenvalues --- 0.31083 0.31461 0.31472 0.31526 0.31564 Eigenvalues --- 0.31582 0.31583 0.31609 0.32039 0.32328 Eigenvalues --- 0.33567 0.35373 0.37194 0.37394 0.39200 Eigenvalues --- 0.45367 0.57799 0.66555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.41821472D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89802 0.18415 -0.14230 0.05333 0.00681 Iteration 1 RMS(Cart)= 0.00036364 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 0.00001 0.00000 0.00000 0.00001 2.86188 R2 2.53451 0.00018 0.00032 0.00003 0.00035 2.53486 R3 2.03756 -0.00002 0.00006 -0.00011 -0.00004 2.03751 R4 2.93528 0.00002 -0.00011 0.00007 -0.00004 2.93524 R5 2.09223 0.00000 0.00001 -0.00002 -0.00001 2.09222 R6 2.93711 0.00007 0.00010 0.00017 0.00026 2.93738 R7 2.86182 0.00001 0.00000 0.00001 0.00001 2.86183 R8 2.93483 0.00010 0.00010 0.00019 0.00029 2.93512 R9 2.09226 -0.00001 0.00001 -0.00003 -0.00002 2.09224 R10 2.93768 -0.00002 -0.00011 0.00004 -0.00007 2.93760 R11 2.03752 -0.00001 0.00007 -0.00008 -0.00001 2.03751 R12 2.09007 0.00001 -0.00002 0.00002 0.00001 2.09007 R13 2.94558 0.00002 -0.00004 0.00006 0.00001 2.94560 R14 2.72888 0.00003 -0.00010 0.00010 -0.00001 2.72887 R15 2.09059 -0.00009 -0.00001 -0.00024 -0.00025 2.09034 R16 2.72878 0.00005 -0.00006 0.00014 0.00009 2.72886 R17 2.08391 0.00000 -0.00001 0.00001 0.00000 2.08392 R18 2.08696 0.00002 -0.00004 0.00009 0.00004 2.08700 R19 2.92247 0.00004 0.00003 0.00010 0.00013 2.92260 R20 2.08404 -0.00004 -0.00003 -0.00010 -0.00012 2.08392 R21 2.08733 -0.00003 0.00001 -0.00009 -0.00009 2.08724 R22 2.72170 -0.00013 0.00011 -0.00048 -0.00037 2.72133 R23 2.72085 0.00005 -0.00011 0.00029 0.00018 2.72104 R24 2.07531 -0.00003 0.00003 -0.00007 -0.00004 2.07527 R25 2.07701 -0.00005 0.00001 -0.00008 -0.00007 2.07695 A1 2.00109 -0.00002 -0.00004 0.00000 -0.00004 2.00105 A2 2.07693 0.00001 0.00011 0.00001 0.00012 2.07705 A3 2.20516 0.00000 -0.00008 0.00000 -0.00008 2.20508 A4 1.90151 0.00002 -0.00006 -0.00009 -0.00015 1.90136 A5 1.95834 -0.00001 0.00004 0.00012 0.00016 1.95850 A6 1.87179 0.00001 0.00008 0.00023 0.00032 1.87211 A7 1.92736 -0.00001 0.00008 -0.00020 -0.00012 1.92724 A8 1.85085 -0.00004 -0.00003 -0.00016 -0.00020 1.85065 A9 1.94978 0.00002 -0.00011 0.00009 -0.00001 1.94977 A10 1.90100 0.00003 0.00001 0.00039 0.00039 1.90139 A11 1.95840 -0.00001 0.00004 0.00004 0.00007 1.95847 A12 1.87263 0.00000 -0.00003 -0.00022 -0.00025 1.87238 A13 1.92739 0.00001 -0.00009 0.00007 -0.00002 1.92737 A14 1.85057 -0.00004 -0.00002 -0.00023 -0.00025 1.85032 A15 1.94964 0.00000 0.00009 -0.00005 0.00004 1.94968 A16 2.00105 -0.00001 -0.00003 0.00005 0.00002 2.00107 A17 2.20525 -0.00001 -0.00008 -0.00008 -0.00016 2.20510 A18 2.07689 0.00002 0.00011 0.00003 0.00014 2.07702 A19 1.95559 -0.00002 0.00003 -0.00002 0.00000 1.95559 A20 1.91417 0.00003 -0.00002 0.00004 0.00003 1.91420 A21 1.94894 0.00002 -0.00002 0.00009 0.00007 1.94902 A22 1.99409 0.00000 0.00008 -0.00008 0.00000 1.99409 A23 1.81356 0.00000 -0.00008 -0.00002 -0.00009 1.81347 A24 1.83190 -0.00003 0.00000 -0.00001 -0.00001 1.83189 A25 1.91421 -0.00001 0.00009 -0.00004 0.00005 1.91426 A26 1.95580 -0.00002 0.00003 -0.00021 -0.00018 1.95563 A27 1.94948 0.00001 -0.00021 0.00019 -0.00002 1.94946 A28 1.99384 0.00001 -0.00005 0.00013 0.00008 1.99393 A29 1.83182 -0.00001 0.00005 -0.00007 -0.00001 1.83180 A30 1.81310 0.00001 0.00007 0.00001 0.00009 1.81319 A31 1.92562 0.00000 0.00000 0.00021 0.00020 1.92582 A32 1.90669 -0.00001 -0.00001 -0.00003 -0.00004 1.90665 A33 1.91803 0.00003 -0.00002 0.00005 0.00003 1.91806 A34 1.85350 0.00000 0.00000 -0.00012 -0.00012 1.85338 A35 1.93427 -0.00002 0.00005 -0.00002 0.00002 1.93430 A36 1.92470 -0.00001 -0.00002 -0.00008 -0.00010 1.92460 A37 1.91815 -0.00001 0.00006 -0.00005 0.00001 1.91816 A38 1.92650 -0.00001 -0.00003 -0.00019 -0.00022 1.92628 A39 1.90660 0.00000 -0.00003 -0.00001 -0.00005 1.90656 A40 1.93441 0.00000 -0.00003 -0.00001 -0.00004 1.93436 A41 1.92443 0.00001 0.00003 0.00007 0.00010 1.92453 A42 1.85270 0.00001 0.00000 0.00020 0.00021 1.85291 A43 1.89991 0.00004 0.00002 0.00013 0.00015 1.90006 A44 1.90006 0.00001 0.00006 0.00001 0.00008 1.90014 A45 1.85471 -0.00001 0.00003 0.00004 0.00008 1.85479 A46 1.87231 0.00002 0.00002 0.00020 0.00022 1.87253 A47 1.91515 0.00001 -0.00008 0.00032 0.00024 1.91539 A48 1.87300 -0.00002 -0.00002 -0.00014 -0.00016 1.87283 A49 1.91546 0.00000 0.00008 -0.00025 -0.00017 1.91529 A50 2.02522 -0.00001 -0.00003 -0.00015 -0.00018 2.02504 D1 -0.98858 -0.00001 -0.00050 -0.00046 -0.00096 -0.98954 D2 -3.12834 -0.00001 -0.00058 -0.00021 -0.00080 -3.12914 D3 1.00749 -0.00004 -0.00053 -0.00057 -0.00109 1.00640 D4 2.15223 0.00001 -0.00007 -0.00062 -0.00070 2.15154 D5 0.01247 0.00001 -0.00016 -0.00038 -0.00054 0.01194 D6 -2.13488 -0.00002 -0.00010 -0.00074 -0.00084 -2.13571 D7 -0.00110 0.00004 0.00065 0.00069 0.00134 0.00024 D8 -3.14118 -0.00001 0.00041 -0.00119 -0.00078 3.14122 D9 3.14133 0.00002 0.00019 0.00087 0.00106 -3.14079 D10 0.00126 -0.00003 -0.00006 -0.00101 -0.00106 0.00019 D11 -3.11142 0.00001 0.00009 0.00025 0.00034 -3.11108 D12 0.93802 0.00000 -0.00002 0.00033 0.00032 0.93834 D13 -1.08507 0.00001 0.00000 0.00027 0.00027 -1.08480 D14 -0.95314 0.00001 0.00015 0.00020 0.00035 -0.95279 D15 3.09630 0.00000 0.00004 0.00029 0.00033 3.09663 D16 1.07321 0.00001 0.00006 0.00022 0.00028 1.07349 D17 1.16211 0.00000 0.00005 0.00010 0.00015 1.16225 D18 -1.07164 0.00000 -0.00006 0.00019 0.00012 -1.07151 D19 -3.09473 0.00001 -0.00004 0.00012 0.00008 -3.09465 D20 -0.95654 0.00000 -0.00004 0.00037 0.00034 -0.95620 D21 -3.09539 0.00001 -0.00002 0.00055 0.00053 -3.09486 D22 1.15696 0.00000 0.00002 0.00042 0.00043 1.15740 D23 1.07327 0.00001 -0.00009 0.00031 0.00022 1.07349 D24 -1.06558 0.00002 -0.00007 0.00048 0.00042 -1.06516 D25 -3.09641 0.00001 -0.00003 0.00035 0.00032 -3.09609 D26 -3.10917 -0.00002 -0.00007 0.00001 -0.00006 -3.10923 D27 1.03517 -0.00001 -0.00005 0.00018 0.00013 1.03530 D28 -0.99566 -0.00001 -0.00002 0.00005 0.00003 -0.99563 D29 0.99049 -0.00005 -0.00050 -0.00073 -0.00123 0.98926 D30 -2.15250 -0.00001 -0.00028 0.00100 0.00073 -2.15178 D31 3.12995 -0.00002 -0.00059 -0.00035 -0.00093 3.12902 D32 -0.01303 0.00002 -0.00036 0.00138 0.00102 -0.01201 D33 -1.00544 -0.00002 -0.00047 -0.00054 -0.00101 -1.00645 D34 2.13475 0.00002 -0.00025 0.00119 0.00095 2.13570 D35 -0.93904 0.00001 -0.00009 0.00060 0.00051 -0.93852 D36 3.11054 0.00001 -0.00012 0.00062 0.00050 3.11104 D37 1.08429 0.00000 -0.00009 0.00061 0.00052 1.08481 D38 -3.09706 -0.00001 -0.00008 0.00025 0.00017 -3.09689 D39 0.95251 -0.00001 -0.00011 0.00027 0.00016 0.95267 D40 -1.07373 -0.00002 -0.00009 0.00026 0.00017 -1.07356 D41 1.07120 0.00001 -0.00013 0.00041 0.00029 1.07149 D42 -1.16241 0.00001 -0.00016 0.00043 0.00027 -1.16214 D43 3.09453 0.00000 -0.00013 0.00042 0.00029 3.09482 D44 3.09279 0.00001 0.00002 0.00046 0.00048 3.09327 D45 -1.15905 0.00000 0.00002 0.00041 0.00043 -1.15862 D46 0.95477 0.00001 -0.00002 0.00031 0.00029 0.95506 D47 1.06330 0.00000 0.00003 0.00023 0.00027 1.06356 D48 3.09465 -0.00001 0.00003 0.00018 0.00021 3.09486 D49 -1.07472 0.00000 -0.00001 0.00009 0.00008 -1.07464 D50 -1.03722 0.00001 0.00011 0.00032 0.00043 -1.03680 D51 0.99413 0.00000 0.00010 0.00027 0.00037 0.99450 D52 3.10794 0.00001 0.00006 0.00018 0.00024 3.10818 D53 0.00042 0.00000 0.00021 -0.00048 -0.00027 0.00015 D54 2.21273 -0.00001 0.00029 -0.00069 -0.00040 2.21233 D55 -2.09617 0.00000 0.00039 -0.00065 -0.00026 -2.09643 D56 -2.21177 0.00000 0.00013 -0.00042 -0.00029 -2.21206 D57 0.00055 -0.00001 0.00021 -0.00064 -0.00043 0.00012 D58 1.97483 0.00000 0.00031 -0.00060 -0.00029 1.97454 D59 2.09641 0.00003 0.00019 -0.00036 -0.00017 2.09624 D60 -1.97446 0.00001 0.00027 -0.00057 -0.00031 -1.97477 D61 -0.00018 0.00002 0.00036 -0.00053 -0.00017 -0.00035 D62 1.81267 0.00002 -0.00013 0.00071 0.00058 1.81325 D63 -2.35931 0.00001 -0.00015 0.00072 0.00056 -2.35874 D64 -0.26006 -0.00001 -0.00010 0.00062 0.00052 -0.25954 D65 -1.81274 0.00000 -0.00055 0.00033 -0.00022 -1.81296 D66 0.26026 -0.00001 -0.00052 0.00035 -0.00017 0.26009 D67 2.35898 0.00001 -0.00052 0.00047 -0.00005 2.35894 D68 0.00100 0.00000 0.00017 -0.00036 -0.00019 0.00081 D69 2.13516 -0.00002 0.00015 -0.00064 -0.00049 2.13467 D70 -2.10176 0.00001 0.00015 -0.00035 -0.00020 -2.10196 D71 -2.13189 -0.00001 0.00016 -0.00064 -0.00048 -2.13237 D72 0.00227 -0.00003 0.00014 -0.00092 -0.00078 0.00149 D73 2.04853 -0.00001 0.00014 -0.00063 -0.00049 2.04804 D74 2.10395 0.00001 0.00014 -0.00042 -0.00028 2.10367 D75 -2.04506 -0.00001 0.00012 -0.00070 -0.00058 -2.04565 D76 0.00120 0.00001 0.00012 -0.00042 -0.00029 0.00091 D77 -0.42716 0.00001 0.00049 0.00002 0.00050 -0.42665 D78 -2.42637 0.00002 0.00049 0.00006 0.00055 -2.42582 D79 1.64267 0.00001 0.00056 -0.00009 0.00047 1.64313 D80 0.42704 0.00000 -0.00022 -0.00041 -0.00063 0.42642 D81 2.42578 0.00001 -0.00019 -0.00022 -0.00042 2.42537 D82 -1.64258 -0.00001 -0.00019 -0.00067 -0.00086 -1.64344 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001468 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-3.621072D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3412 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5533 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1072 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5543 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,9) 1.553 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.1072 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5546 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.106 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5587 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4441 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1063 -DE/DX = -0.0001 ! ! R16 R(9,19) 1.444 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1028 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1044 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5465 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1028 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1046 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4403 -DE/DX = -0.0001 ! ! R23 R(20,21) 1.4398 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6542 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.9993 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.3465 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.9483 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.2047 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.2459 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4298 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0457 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.7143 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.9192 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.2078 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.2937 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4312 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0298 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.7063 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6515 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.3517 -DE/DX = 0.0 ! ! A18 A(3,4,6) 118.9968 -DE/DX = 0.0 ! ! A19 A(2,7,8) 112.047 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6741 -DE/DX = 0.0 ! ! A21 A(2,7,20) 111.6663 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.2529 -DE/DX = 0.0 ! ! A23 A(8,7,20) 103.9095 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.9602 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6762 -DE/DX = 0.0 ! ! A26 A(3,9,10) 112.0593 -DE/DX = 0.0 ! ! A27 A(3,9,19) 111.6967 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.2388 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9554 -DE/DX = 0.0 ! ! A30 A(10,9,19) 103.883 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.3298 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2453 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.8948 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.1979 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8258 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.2774 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.9019 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.3801 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2404 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8333 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.2618 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.1518 -DE/DX = 0.0 ! ! A43 A(9,19,21) 108.857 -DE/DX = 0.0 ! ! A44 A(7,20,21) 108.8652 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2672 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.2755 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.7298 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.3147 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.7478 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0364 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.6416 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.2407 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7251 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 123.3138 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7147 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3195 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0632 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 180.0237 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -180.0148 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0721 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -178.2713 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 53.7445 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) -62.1702 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -54.6108 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.4049 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) 61.4902 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 66.5839 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.4003 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) -177.3151 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.8056 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -177.3527 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.2892 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.4941 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.053 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -177.4111 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.1422 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.3107 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.0474 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 56.7507 -DE/DX = -0.0001 ! ! D30 D(9,3,4,6) -123.3293 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.3332 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7468 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.6076 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.3124 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -53.8028 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 178.2206 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) 62.1253 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.4484 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 54.575 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) -61.5203 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.3754 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -66.6012 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) 177.3035 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.2035 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.4086 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7041 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 60.9224 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 177.3103 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.577 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.4285 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 56.9594 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.0721 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0241 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 126.7803 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) -120.1017 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -126.7249 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0313 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) 113.1493 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) 120.1155 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) -113.1282 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0102 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) 103.8585 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) -135.1782 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) -14.9004 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) -103.8626 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) 14.9118 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) 135.1596 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.057 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 122.3358 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.4222 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -122.1484 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.1303 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.3724 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5477 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.1736 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0685 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) -24.4742 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -139.0205 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 94.118 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) 24.4677 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 138.9872 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -94.1126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063669 0.702506 1.579943 2 6 0 0.104257 1.699986 2.707049 3 6 0 -1.282198 2.572103 0.681938 4 6 0 -0.776952 1.151859 0.536803 5 1 0 0.382828 -0.274267 1.675495 6 1 0 -1.011117 0.602998 -0.361224 7 6 0 0.756879 2.992154 2.143961 8 1 0 0.931685 3.746898 2.933314 9 6 0 -0.072738 3.513766 0.931809 10 1 0 -0.381024 4.573005 1.014579 11 1 0 -1.854651 2.905337 -0.205243 12 1 0 0.709645 1.292504 3.539676 13 6 0 -2.142959 2.626483 1.975290 14 1 0 -2.496889 3.654976 2.156994 15 1 0 -3.048122 2.009224 1.836361 16 6 0 -1.319858 2.107820 3.177445 17 1 0 -1.258325 2.872443 3.969778 18 1 0 -1.817289 1.232949 3.632667 19 8 0 0.847995 3.506796 -0.180555 20 8 0 2.074308 2.735501 1.611214 21 6 0 1.999751 2.717811 0.173440 22 1 0 2.885281 3.244793 -0.206277 23 1 0 1.864783 1.685442 -0.178753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514441 0.000000 3 C 2.405539 2.604595 0.000000 4 C 1.341205 2.405605 1.514407 0.000000 5 H 1.078228 2.244856 3.444022 2.162301 0.000000 6 H 2.162334 3.444087 2.244782 1.078209 2.619333 7 C 2.496779 1.553282 2.543971 2.884836 3.320976 8 H 3.477163 2.219388 3.368993 3.923891 4.248896 9 C 2.885020 2.544131 1.553048 2.496107 3.887133 10 H 3.924425 3.369598 2.219543 3.476962 4.951397 11 H 3.353650 3.711015 1.107176 2.187865 4.318955 12 H 2.187845 1.107161 3.710994 3.353654 2.456980 13 C 2.860321 2.538473 1.554551 2.471788 3.857957 14 H 3.869190 3.300077 2.196333 3.442208 4.895260 15 H 3.268061 3.284999 2.183579 2.753569 4.124516 16 C 2.470816 1.554253 2.538608 2.860348 3.290795 17 H 3.441967 2.196763 3.301615 3.870070 4.225979 18 H 2.751406 2.183399 3.284275 3.266994 3.307981 19 O 3.434316 3.486541 2.480981 2.949709 4.237658 20 O 2.950422 2.480776 3.486601 3.433943 3.453106 21 C 3.208956 3.323859 3.324303 3.208475 3.717948 22 H 4.283702 4.313698 4.313851 4.283046 4.710321 23 H 2.788924 3.380461 3.380894 2.788457 3.078131 6 7 8 9 10 6 H 0.000000 7 C 3.887136 0.000000 8 H 4.951016 1.106016 0.000000 9 C 3.320400 1.558735 2.251496 0.000000 10 H 4.248624 2.251537 2.467226 1.106290 0.000000 11 H 2.456958 3.513743 4.280471 2.199611 2.537846 12 H 4.318965 2.199787 2.537918 3.513844 4.281047 13 C 3.291635 2.927666 3.409776 2.482325 2.795770 14 H 4.226525 3.320619 3.516567 2.719839 2.573864 15 H 3.310022 3.941929 4.479027 3.454674 3.789685 16 C 3.857718 2.482533 2.795643 2.928288 3.411236 17 H 4.895821 2.721945 2.575863 3.323577 3.520620 18 H 4.122853 3.455053 3.790237 3.942109 4.480315 19 O 3.452677 2.382548 3.124233 1.444006 2.018820 20 O 4.237680 1.444060 2.019024 2.382666 3.124268 21 C 3.718013 2.345836 3.133159 2.346035 3.133265 22 H 4.710096 3.180807 3.731712 3.180796 3.731405 23 H 3.078275 2.886165 3.847756 2.886192 3.847819 11 12 13 14 15 11 H 0.000000 12 H 4.816769 0.000000 13 C 2.217117 3.516270 0.000000 14 H 2.560195 4.216034 1.102760 0.000000 15 H 2.528941 4.187575 1.104369 1.764983 0.000000 16 C 3.516336 2.216942 1.546507 2.195545 2.189778 17 H 4.217522 2.560097 2.195690 2.330790 2.915474 18 H 4.186626 2.529345 2.189726 2.916451 2.311768 19 O 2.768874 4.331553 3.790571 4.083423 4.635775 20 O 4.331869 2.768305 4.234357 4.694588 5.178558 21 C 3.877497 3.876521 4.518523 5.003253 5.361756 22 H 4.752072 4.751525 5.515862 5.892457 6.395645 23 H 3.914465 3.913497 4.646231 5.325313 5.319977 16 17 18 19 20 16 C 0.000000 17 H 1.102826 0.000000 18 H 1.104566 1.764661 0.000000 19 O 4.234724 4.697260 5.178300 0.000000 20 O 3.790438 4.085097 4.635566 2.304165 0.000000 21 C 4.518399 5.005112 5.361051 1.440261 1.439814 22 H 5.515928 5.894704 6.395246 2.054224 2.054344 23 H 4.645901 5.326638 5.318771 2.085950 2.085787 21 22 23 21 C 0.000000 22 H 1.098207 0.000000 23 H 1.099109 1.863799 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600939 0.670732 1.469546 2 6 0 -0.723925 1.302226 0.098553 3 6 0 -0.723869 -1.302369 0.099008 4 6 0 -0.600132 -0.670472 1.469710 5 1 0 -0.523233 1.309914 2.334407 6 1 0 -0.522752 -1.309418 2.334751 7 6 0 0.427734 0.779015 -0.802900 8 1 0 0.404625 1.232906 -1.811226 9 6 0 0.427882 -0.779719 -0.802250 10 1 0 0.405401 -1.234319 -1.810571 11 1 0 -0.707068 -2.408460 0.145053 12 1 0 -0.706848 2.408309 0.144301 13 6 0 -2.040183 -0.773310 -0.536634 14 1 0 -2.155399 -1.164993 -1.561031 15 1 0 -2.901719 -1.156394 0.038375 16 6 0 -2.040407 0.773197 -0.536037 17 1 0 -2.158067 1.165796 -1.559877 18 1 0 -2.901605 1.155373 0.040457 19 8 0 1.722892 -1.152030 -0.283129 20 8 0 1.722601 1.152135 -0.283851 21 6 0 2.325268 0.000601 0.335688 22 1 0 3.388427 0.000264 0.060456 23 1 0 2.105724 0.000781 1.412647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270662 1.1690528 1.0616211 ********************************************************************** 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 -- -1.16108 -1.10572 -1.04411 -0.96524 -0.96061 Alpha occ. eigenvalues -- -0.95219 -0.85738 -0.80245 -0.77611 -0.76450 Alpha occ. eigenvalues -- -0.66411 -0.63923 -0.63777 -0.61712 -0.58687 Alpha occ. eigenvalues -- -0.55829 -0.53871 -0.51922 -0.51504 -0.50932 Alpha occ. eigenvalues -- -0.48818 -0.48546 -0.47210 -0.46956 -0.44221 Alpha occ. eigenvalues -- -0.41843 -0.41592 -0.38073 -0.37894 -0.35037 Alpha virt. eigenvalues -- 0.03703 0.06161 0.08179 0.11365 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13298 0.13585 0.14175 0.14834 Alpha virt. eigenvalues -- 0.15500 0.16498 0.17157 0.19035 0.19119 Alpha virt. eigenvalues -- 0.19569 0.20030 0.20333 0.20883 0.20981 Alpha virt. eigenvalues -- 0.21279 0.22444 0.22495 0.22703 0.22743 Alpha virt. eigenvalues -- 0.23011 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16108 -1.10572 -1.04411 -0.96524 -0.96061 1 1 C 1S 0.18620 -0.23409 -0.03736 0.40454 -0.16635 2 1PX 0.00687 0.02733 -0.00479 -0.00416 0.01035 3 1PY -0.04463 0.05463 -0.02882 -0.13006 -0.12701 4 1PZ -0.07810 0.07966 0.02215 0.03200 0.07905 5 2 C 1S 0.23173 -0.27135 -0.11112 0.00660 -0.43030 6 1PX 0.03473 0.05176 -0.04100 -0.03750 0.01630 7 1PY -0.07910 0.07884 -0.00669 -0.02604 -0.02837 8 1PZ -0.01063 -0.00233 0.01358 0.17143 0.01706 9 3 C 1S 0.23171 -0.27140 0.11087 0.00584 0.43040 10 1PX 0.03477 0.05162 0.04126 -0.03737 -0.01610 11 1PY 0.07910 -0.07883 -0.00676 0.02614 -0.02830 12 1PZ -0.01067 -0.00225 -0.01363 0.17145 -0.01676 13 4 C 1S 0.18620 -0.23406 0.03707 0.40424 0.16731 14 1PX 0.00679 0.02743 0.00487 -0.00435 -0.01032 15 1PY 0.04462 -0.05460 -0.02891 0.13030 -0.12672 16 1PZ -0.07811 0.07965 -0.02210 0.03212 -0.07894 17 5 H 1S 0.04953 -0.06542 -0.01757 0.16314 -0.08299 18 6 H 1S 0.04952 -0.06542 0.01748 0.16299 0.08337 19 7 C 1S 0.33663 -0.03995 -0.18819 -0.31510 -0.17624 20 1PX 0.05540 0.18230 -0.11484 -0.00638 0.11443 21 1PY -0.06914 -0.00210 -0.10439 0.03605 -0.10010 22 1PZ 0.08047 -0.00009 -0.06239 0.07133 -0.02950 23 8 H 1S 0.10631 -0.02214 -0.07502 -0.16494 -0.08899 24 9 C 1S 0.33656 -0.04018 0.18878 -0.31513 0.17586 25 1PX 0.05528 0.18217 0.11527 -0.00607 -0.11469 26 1PY 0.06925 0.00226 -0.10419 -0.03598 -0.10012 27 1PZ 0.08037 -0.00019 0.06249 0.07136 0.02970 28 10 H 1S 0.10626 -0.02218 0.07522 -0.16493 0.08872 29 11 H 1S 0.07136 -0.08590 0.05447 -0.00669 0.20689 30 12 H 1S 0.07138 -0.08586 -0.05456 -0.00633 -0.20687 31 13 C 1S 0.15637 -0.28651 0.03017 -0.07518 0.22712 32 1PX 0.05716 -0.06268 0.01676 -0.01075 0.07495 33 1PY 0.02727 -0.04726 -0.01898 -0.00839 -0.13154 34 1PZ 0.02194 -0.03371 0.00450 0.05657 0.03230 35 14 H 1S 0.05800 -0.10703 0.01534 -0.06178 0.10907 36 15 H 1S 0.05383 -0.10958 0.01227 -0.01253 0.10519 37 16 C 1S 0.15638 -0.28654 -0.03071 -0.07457 -0.22762 38 1PX 0.05718 -0.06271 -0.01679 -0.01058 -0.07492 39 1PY -0.02727 0.04725 -0.01889 0.00869 -0.13147 40 1PZ 0.02193 -0.03369 -0.00456 0.05667 -0.03225 41 17 H 1S 0.05793 -0.10696 -0.01552 -0.06144 -0.10929 42 18 H 1S 0.05386 -0.10961 -0.01250 -0.01220 -0.10536 43 19 O 1S 0.35839 0.34560 0.60400 0.01720 -0.18722 44 1PX -0.08952 0.01313 -0.08261 0.16373 -0.08205 45 1PY 0.15983 0.13583 0.07766 0.05814 -0.04049 46 1PZ 0.00509 0.02177 0.00314 0.12168 -0.03349 47 20 O 1S 0.35891 0.34657 -0.60323 0.01651 0.18688 48 1PX -0.08944 0.01317 0.08227 0.16381 0.08238 49 1PY -0.15999 -0.13603 0.07745 -0.05796 -0.04047 50 1PZ 0.00526 0.02194 -0.00332 0.12177 0.03377 51 21 C 1S 0.25662 0.27663 0.00009 0.30577 0.00022 52 1PX -0.12937 -0.08075 0.00000 0.03007 0.00002 53 1PY 0.00011 0.00023 -0.25065 -0.00012 0.12143 54 1PZ -0.08804 -0.09092 0.00007 0.02292 -0.00001 55 22 H 1S 0.07020 0.09623 0.00006 0.14482 0.00009 56 23 H 1S 0.09365 0.08474 0.00005 0.14974 0.00011 6 7 8 9 10 O O O O O Eigenvalues -- -0.95219 -0.85738 -0.80245 -0.77611 -0.76450 1 1 C 1S -0.24450 -0.11393 -0.09868 -0.15172 -0.31412 2 1PX -0.03847 0.02953 0.02633 -0.01257 -0.01463 3 1PY 0.07636 0.04390 -0.07218 0.18162 -0.22685 4 1PZ -0.01197 -0.05702 0.00654 -0.19072 0.00022 5 2 C 1S -0.02896 0.08362 -0.05538 0.34734 -0.09715 6 1PX -0.15387 0.07567 0.18665 0.01004 -0.11890 7 1PY 0.01453 -0.02058 -0.00721 0.12652 -0.01010 8 1PZ -0.07372 -0.07182 -0.09444 0.01765 -0.23806 9 3 C 1S -0.02863 0.08342 0.05447 0.34771 0.09637 10 1PX -0.15380 0.07562 -0.18674 0.00987 0.11886 11 1PY -0.01460 0.02060 -0.00688 -0.12656 -0.00974 12 1PZ -0.07385 -0.07182 0.09441 0.01846 0.23809 13 4 C 1S -0.24449 -0.11397 0.09926 -0.15074 0.31430 14 1PX -0.03831 0.02958 -0.02629 -0.01249 0.01457 15 1PY -0.07641 -0.04384 -0.07159 -0.18239 -0.22657 16 1PZ -0.01197 -0.05700 -0.00591 -0.19068 0.00017 17 5 H 1S -0.09727 -0.06197 -0.06642 -0.09538 -0.22654 18 6 H 1S -0.09725 -0.06201 0.06676 -0.09468 0.22667 19 7 C 1S -0.20362 0.18224 0.32937 -0.15451 0.06346 20 1PX -0.01946 -0.16869 0.04339 -0.08809 0.00301 21 1PY 0.02342 -0.12965 0.17170 0.18309 0.03076 22 1PZ -0.01513 -0.03486 -0.03888 0.16118 -0.07133 23 8 H 1S -0.07524 0.07425 0.20393 -0.11054 0.07577 24 9 C 1S -0.20322 0.18200 -0.32929 -0.15539 -0.06304 25 1PX -0.01943 -0.16870 -0.04317 -0.08825 -0.00279 26 1PY -0.02366 0.12971 0.17198 -0.18252 0.03122 27 1PZ -0.01509 -0.03494 0.03847 0.16157 0.07100 28 10 H 1S -0.07501 0.07405 -0.20375 -0.11119 -0.07551 29 11 H 1S -0.00801 0.02285 0.02978 0.22995 0.05644 30 12 H 1S -0.00821 0.02297 -0.03032 0.22974 -0.05698 31 13 C 1S 0.40935 -0.13994 0.21869 -0.11675 -0.30418 32 1PX -0.06029 0.08866 -0.02134 0.13980 0.03996 33 1PY 0.08163 -0.03757 -0.11843 -0.11912 0.16078 34 1PZ -0.02946 -0.00906 0.02716 0.08491 0.06056 35 14 H 1S 0.18878 -0.05684 0.10752 -0.08621 -0.20861 36 15 H 1S 0.18774 -0.09828 0.13942 -0.06783 -0.16860 37 16 C 1S 0.40912 -0.13996 -0.21822 -0.11657 0.30457 38 1PX -0.06036 0.08869 0.02096 0.13988 -0.04055 39 1PY -0.08175 0.03760 -0.11881 0.11920 0.16039 40 1PZ -0.02953 -0.00904 -0.02749 0.08469 -0.06065 41 17 H 1S 0.18870 -0.05696 -0.10728 -0.08606 0.20888 42 18 H 1S 0.18758 -0.09828 -0.13913 -0.06779 0.16876 43 19 O 1S 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-0.02477 -0.05378 -0.03369 6 1PX 0.03157 0.08966 0.12632 0.11449 -0.03269 7 1PY -0.24823 0.06669 0.15930 -0.15788 -0.06895 8 1PZ 0.05416 -0.14680 0.00141 -0.17589 0.12149 9 3 C 1S -0.04087 -0.21667 -0.02414 -0.05325 -0.03371 10 1PX 0.03152 -0.08890 0.12654 0.11495 -0.03298 11 1PY 0.24827 0.06660 -0.15939 0.15774 0.06875 12 1PZ 0.05405 0.14622 0.00094 -0.17627 0.12159 13 4 C 1S -0.07333 0.19972 0.00290 0.00705 -0.01687 14 1PX 0.00757 -0.00652 0.10481 0.07530 -0.06485 15 1PY 0.09202 -0.13707 -0.10318 0.18971 0.05571 16 1PZ -0.23362 0.12338 0.13535 0.01703 -0.17524 17 5 H 1S -0.18877 -0.21552 0.11801 -0.05838 -0.12772 18 6 H 1S -0.18881 0.21584 0.11726 -0.05902 -0.12768 19 7 C 1S -0.04151 0.02179 0.01511 0.00258 0.04143 20 1PX 0.00664 -0.22809 0.08905 -0.19206 0.12253 21 1PY -0.18468 0.01301 0.09108 0.14629 0.12233 22 1PZ 0.26361 0.04937 0.16913 0.03878 -0.08708 23 8 H 1S -0.22893 -0.01126 -0.06585 0.02600 0.10672 24 9 C 1S -0.04148 -0.02182 0.01535 0.00271 0.04128 25 1PX 0.00651 0.22777 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0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.86784 42 18 H 1S 0.00000 0.85861 43 19 O 1S 0.00000 0.00000 1.85968 44 1PX 0.00000 0.00000 0.00000 1.39069 45 1PY 0.00000 0.00000 0.00000 0.00000 1.44206 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.79137 47 20 O 1S 0.00000 1.85954 48 1PX 0.00000 0.00000 1.39085 49 1PY 0.00000 0.00000 0.00000 1.44225 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.79107 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12098 52 1PX 0.00000 0.98447 53 1PY 0.00000 0.00000 0.68534 54 1PZ 0.00000 0.00000 0.00000 0.98254 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86577 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.88403 Gross orbital populations: 1 1 1 C 1S 1.11709 2 1PX 1.00856 3 1PY 1.00977 4 1PZ 1.02375 5 2 C 1S 1.09982 6 1PX 0.96462 7 1PY 1.07685 8 1PZ 0.98123 9 3 C 1S 1.09983 10 1PX 0.96464 11 1PY 1.07686 12 1PZ 0.98126 13 4 C 1S 1.11707 14 1PX 1.00855 15 1PY 1.00973 16 1PZ 1.02376 17 5 H 1S 0.85459 18 6 H 1S 0.85459 19 7 C 1S 1.12689 20 1PX 0.79782 21 1PY 0.96708 22 1PZ 1.00734 23 8 H 1S 0.86266 24 9 C 1S 1.12686 25 1PX 0.79793 26 1PY 0.96715 27 1PZ 1.00729 28 10 H 1S 0.86264 29 11 H 1S 0.85897 30 12 H 1S 0.85897 31 13 C 1S 1.09420 32 1PX 1.05189 33 1PY 1.00224 34 1PZ 1.12273 35 14 H 1S 0.86785 36 15 H 1S 0.85863 37 16 C 1S 1.09417 38 1PX 1.05185 39 1PY 1.00224 40 1PZ 1.12294 41 17 H 1S 0.86784 42 18 H 1S 0.85861 43 19 O 1S 1.85968 44 1PX 1.39069 45 1PY 1.44206 46 1PZ 1.79137 47 20 O 1S 1.85954 48 1PX 1.39085 49 1PY 1.44225 50 1PZ 1.79107 51 21 C 1S 1.12098 52 1PX 0.98447 53 1PY 0.68534 54 1PZ 0.98254 55 22 H 1S 0.86577 56 23 H 1S 0.88403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159166 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122512 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122582 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159118 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854590 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854586 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 3.899133 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862661 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899236 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862640 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858967 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858968 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271063 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867854 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858634 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271198 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867838 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858606 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483804 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483705 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773338 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865773 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884028 Mulliken charges: 1 1 C -0.159166 2 C -0.122512 3 C -0.122582 4 C -0.159118 5 H 0.145410 6 H 0.145414 7 C 0.100867 8 H 0.137339 9 C 0.100764 10 H 0.137360 11 H 0.141033 12 H 0.141032 13 C -0.271063 14 H 0.132146 15 H 0.141366 16 C -0.271198 17 H 0.132162 18 H 0.141394 19 O -0.483804 20 O -0.483705 21 C 0.226662 22 H 0.134227 23 H 0.115972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013757 2 C 0.018520 3 C 0.018451 4 C -0.013704 7 C 0.238206 9 C 0.238124 13 C 0.002449 16 C 0.002358 19 O -0.483804 20 O -0.483705 21 C 0.476862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2782 Y= 0.0008 Z= -0.0386 Tot= 2.2785 N-N= 3.880251800996D+02 E-N=-6.996483179256D+02 KE=-3.767619354639D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161075 -1.096033 2 O -1.105720 -1.060943 3 O -1.044113 -0.880896 4 O -0.965240 -0.968820 5 O -0.960607 -0.977933 6 O -0.952187 -0.970625 7 O -0.857384 -0.813715 8 O -0.802454 -0.762434 9 O -0.776112 -0.784110 10 O -0.764500 -0.803363 11 O -0.664115 -0.665856 12 O -0.639228 -0.620152 13 O -0.637773 -0.600834 14 O -0.617119 -0.571925 15 O -0.586875 -0.570421 16 O -0.558291 -0.553483 17 O -0.538709 -0.535984 18 O -0.519219 -0.512641 19 O -0.515040 -0.473579 20 O -0.509323 -0.489388 21 O -0.488183 -0.484645 22 O -0.485457 -0.504037 23 O -0.472097 -0.407795 24 O -0.469564 -0.454715 25 O -0.442213 -0.413196 26 O -0.418432 -0.423898 27 O -0.415917 -0.435072 28 O -0.380730 -0.365304 29 O -0.378940 -0.316837 30 O -0.350366 -0.319462 31 V 0.037027 -0.293496 32 V 0.061607 -0.199050 33 V 0.081789 -0.167011 34 V 0.113655 -0.178088 35 V 0.122854 -0.229327 36 V 0.126000 -0.214261 37 V 0.132985 -0.196193 38 V 0.135855 -0.212045 39 V 0.141751 -0.219120 40 V 0.148338 -0.205017 41 V 0.155003 -0.244264 42 V 0.164982 -0.120057 43 V 0.171571 -0.229285 44 V 0.190348 -0.272782 45 V 0.191189 -0.275435 46 V 0.195687 -0.269799 47 V 0.200296 -0.243842 48 V 0.203333 -0.252143 49 V 0.208833 -0.260457 50 V 0.209810 -0.273671 51 V 0.212787 -0.248378 52 V 0.224443 -0.266564 53 V 0.224948 -0.246032 54 V 0.227031 -0.257703 55 V 0.227432 -0.255405 56 V 0.230110 -0.230013 Total kinetic energy from orbitals=-3.767619354639D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C9H12O2|XLT15|06-Feb-2018 |0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,-0.0636685817,0.7025061966 ,1.5799427508|C,0.1042565466,1.6999858109,2.7070487565|C,-1.282197657, 2.5721028726,0.6819380597|C,-0.7769515305,1.1518593275,0.5368034746|H, 0.3828283909,-0.2742672136,1.6754954095|H,-1.0111166213,0.6029982697,- 0.3612240454|C,0.7568792287,2.9921543956,2.1439609726|H,0.9316847742,3 .7468979375,2.9333136573|C,-0.0727381419,3.513765962,0.9318093277|H,-0 .381024292,4.5730049054,1.0145786738|H,-1.8546511585,2.9053365599,-0.2 05243485|H,0.7096446083,1.292503658,3.5396759954|C,-2.1429593776,2.626 4834405,1.9752903189|H,-2.4968891359,3.654976328,2.1569941245|H,-3.048 1223227,2.0092235926,1.8363611601|C,-1.3198575001,2.1078198997,3.17744 46827|H,-1.2583246291,2.872443044,3.9697775831|H,-1.8172890532,1.23294 85147,3.6326674536|O,0.8479954636,3.5067960561,-0.1805551519|O,2.07430 83324,2.7355010485,1.6112141416|C,1.9997510174,2.717810662,0.173440254 7|H,2.8852805746,3.2447933882,-0.2062766798|H,1.8647830348,1.685442383 5,-0.1787527449||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140569|RMSD =8.311e-009|RMSF=7.202e-005|Dipole=-0.7581243,-0.2204961,0.4245362|PG= C01 [X(C9H12O2)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:08:34 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0636685817,0.7025061966,1.5799427508 C,0,0.1042565466,1.6999858109,2.7070487565 C,0,-1.282197657,2.5721028726,0.6819380597 C,0,-0.7769515305,1.1518593275,0.5368034746 H,0,0.3828283909,-0.2742672136,1.6754954095 H,0,-1.0111166213,0.6029982697,-0.3612240454 C,0,0.7568792287,2.9921543956,2.1439609726 H,0,0.9316847742,3.7468979375,2.9333136573 C,0,-0.0727381419,3.513765962,0.9318093277 H,0,-0.381024292,4.5730049054,1.0145786738 H,0,-1.8546511585,2.9053365599,-0.205243485 H,0,0.7096446083,1.292503658,3.5396759954 C,0,-2.1429593776,2.6264834405,1.9752903189 H,0,-2.4968891359,3.654976328,2.1569941245 H,0,-3.0481223227,2.0092235926,1.8363611601 C,0,-1.3198575001,2.1078198997,3.1774446827 H,0,-1.2583246291,2.872443044,3.9697775831 H,0,-1.8172890532,1.2329485147,3.6326674536 O,0,0.8479954636,3.5067960561,-0.1805551519 O,0,2.0743083324,2.7355010485,1.6112141416 C,0,1.9997510174,2.717810662,0.1734402547 H,0,2.8852805746,3.2447933882,-0.2062766798 H,0,1.8647830348,1.6854423835,-0.1787527449 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3412 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5533 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1072 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5543 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.553 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1072 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5546 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.106 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5587 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4441 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1063 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.444 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1028 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1044 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5465 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1028 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1046 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4403 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4398 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6542 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.9993 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.3465 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.9483 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.2047 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.2459 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.4298 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0457 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.7143 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.9192 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.2078 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.2937 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.4312 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0298 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.7063 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6515 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.3517 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 118.9968 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 112.047 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6741 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 111.6663 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 114.2529 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 103.9095 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 104.9602 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6762 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 112.0593 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 111.6967 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 114.2388 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 104.9554 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 103.883 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.3298 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2453 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.8948 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.1979 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8258 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.2774 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.9019 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.3801 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2404 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8333 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.2618 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.1518 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 108.857 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 108.8652 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2672 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 107.2755 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.7298 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 107.3147 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.7478 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0364 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.6416 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.2407 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7251 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 123.3138 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7147 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.3195 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0632 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.9763 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.9852 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0721 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -178.2713 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 53.7445 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) -62.1702 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -54.6108 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.4049 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) 61.4902 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 66.5839 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -61.4003 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) -177.3151 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.8056 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -177.3527 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.2892 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.4941 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.053 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -177.4111 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.1422 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.3107 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.0474 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 56.7507 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -123.3293 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.3332 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7468 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.6076 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.3124 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -53.8028 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 178.2206 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) 62.1253 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.4484 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 54.575 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) -61.5203 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 61.3754 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -66.6012 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) 177.3035 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 177.2035 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.4086 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7041 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 60.9224 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 177.3103 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.577 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.4285 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 56.9594 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.0721 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0241 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 126.7803 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) -120.1017 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -126.7249 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0313 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) 113.1493 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) 120.1155 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) -113.1282 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0102 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) 103.8585 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) -135.1782 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) -14.9004 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) -103.8626 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) 14.9118 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) 135.1596 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.057 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 122.3358 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.4222 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -122.1484 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.1303 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.3724 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.5477 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.1736 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0685 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) -24.4742 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -139.0205 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 94.118 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) 24.4677 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 138.9872 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -94.1126 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 -0.063669 0.702506 1.579943 2 6 0 0.104257 1.699986 2.707049 3 6 0 -1.282198 2.572103 0.681938 4 6 0 -0.776952 1.151859 0.536803 5 1 0 0.382828 -0.274267 1.675495 6 1 0 -1.011117 0.602998 -0.361224 7 6 0 0.756879 2.992154 2.143961 8 1 0 0.931685 3.746898 2.933314 9 6 0 -0.072738 3.513766 0.931809 10 1 0 -0.381024 4.573005 1.014579 11 1 0 -1.854651 2.905337 -0.205243 12 1 0 0.709645 1.292504 3.539676 13 6 0 -2.142959 2.626483 1.975290 14 1 0 -2.496889 3.654976 2.156994 15 1 0 -3.048122 2.009224 1.836361 16 6 0 -1.319858 2.107820 3.177445 17 1 0 -1.258325 2.872443 3.969778 18 1 0 -1.817289 1.232949 3.632667 19 8 0 0.847995 3.506796 -0.180555 20 8 0 2.074308 2.735501 1.611214 21 6 0 1.999751 2.717811 0.173440 22 1 0 2.885281 3.244793 -0.206277 23 1 0 1.864783 1.685442 -0.178753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514441 0.000000 3 C 2.405539 2.604595 0.000000 4 C 1.341205 2.405605 1.514407 0.000000 5 H 1.078228 2.244856 3.444022 2.162301 0.000000 6 H 2.162334 3.444087 2.244782 1.078209 2.619333 7 C 2.496779 1.553282 2.543971 2.884836 3.320976 8 H 3.477163 2.219388 3.368993 3.923891 4.248896 9 C 2.885020 2.544131 1.553048 2.496107 3.887133 10 H 3.924425 3.369598 2.219543 3.476962 4.951397 11 H 3.353650 3.711015 1.107176 2.187865 4.318955 12 H 2.187845 1.107161 3.710994 3.353654 2.456980 13 C 2.860321 2.538473 1.554551 2.471788 3.857957 14 H 3.869190 3.300077 2.196333 3.442208 4.895260 15 H 3.268061 3.284999 2.183579 2.753569 4.124516 16 C 2.470816 1.554253 2.538608 2.860348 3.290795 17 H 3.441967 2.196763 3.301615 3.870070 4.225979 18 H 2.751406 2.183399 3.284275 3.266994 3.307981 19 O 3.434316 3.486541 2.480981 2.949709 4.237658 20 O 2.950422 2.480776 3.486601 3.433943 3.453106 21 C 3.208956 3.323859 3.324303 3.208475 3.717948 22 H 4.283702 4.313698 4.313851 4.283046 4.710321 23 H 2.788924 3.380461 3.380894 2.788457 3.078131 6 7 8 9 10 6 H 0.000000 7 C 3.887136 0.000000 8 H 4.951016 1.106016 0.000000 9 C 3.320400 1.558735 2.251496 0.000000 10 H 4.248624 2.251537 2.467226 1.106290 0.000000 11 H 2.456958 3.513743 4.280471 2.199611 2.537846 12 H 4.318965 2.199787 2.537918 3.513844 4.281047 13 C 3.291635 2.927666 3.409776 2.482325 2.795770 14 H 4.226525 3.320619 3.516567 2.719839 2.573864 15 H 3.310022 3.941929 4.479027 3.454674 3.789685 16 C 3.857718 2.482533 2.795643 2.928288 3.411236 17 H 4.895821 2.721945 2.575863 3.323577 3.520620 18 H 4.122853 3.455053 3.790237 3.942109 4.480315 19 O 3.452677 2.382548 3.124233 1.444006 2.018820 20 O 4.237680 1.444060 2.019024 2.382666 3.124268 21 C 3.718013 2.345836 3.133159 2.346035 3.133265 22 H 4.710096 3.180807 3.731712 3.180796 3.731405 23 H 3.078275 2.886165 3.847756 2.886192 3.847819 11 12 13 14 15 11 H 0.000000 12 H 4.816769 0.000000 13 C 2.217117 3.516270 0.000000 14 H 2.560195 4.216034 1.102760 0.000000 15 H 2.528941 4.187575 1.104369 1.764983 0.000000 16 C 3.516336 2.216942 1.546507 2.195545 2.189778 17 H 4.217522 2.560097 2.195690 2.330790 2.915474 18 H 4.186626 2.529345 2.189726 2.916451 2.311768 19 O 2.768874 4.331553 3.790571 4.083423 4.635775 20 O 4.331869 2.768305 4.234357 4.694588 5.178558 21 C 3.877497 3.876521 4.518523 5.003253 5.361756 22 H 4.752072 4.751525 5.515862 5.892457 6.395645 23 H 3.914465 3.913497 4.646231 5.325313 5.319977 16 17 18 19 20 16 C 0.000000 17 H 1.102826 0.000000 18 H 1.104566 1.764661 0.000000 19 O 4.234724 4.697260 5.178300 0.000000 20 O 3.790438 4.085097 4.635566 2.304165 0.000000 21 C 4.518399 5.005112 5.361051 1.440261 1.439814 22 H 5.515928 5.894704 6.395246 2.054224 2.054344 23 H 4.645901 5.326638 5.318771 2.085950 2.085787 21 22 23 21 C 0.000000 22 H 1.098207 0.000000 23 H 1.099109 1.863799 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600939 0.670732 1.469546 2 6 0 -0.723925 1.302226 0.098553 3 6 0 -0.723869 -1.302369 0.099008 4 6 0 -0.600132 -0.670472 1.469710 5 1 0 -0.523233 1.309914 2.334407 6 1 0 -0.522752 -1.309418 2.334751 7 6 0 0.427734 0.779015 -0.802900 8 1 0 0.404625 1.232906 -1.811226 9 6 0 0.427882 -0.779719 -0.802250 10 1 0 0.405401 -1.234319 -1.810571 11 1 0 -0.707068 -2.408460 0.145053 12 1 0 -0.706848 2.408309 0.144301 13 6 0 -2.040183 -0.773310 -0.536634 14 1 0 -2.155399 -1.164993 -1.561031 15 1 0 -2.901719 -1.156394 0.038375 16 6 0 -2.040407 0.773197 -0.536037 17 1 0 -2.158067 1.165796 -1.559877 18 1 0 -2.901605 1.155373 0.040457 19 8 0 1.722892 -1.152030 -0.283129 20 8 0 1.722601 1.152135 -0.283851 21 6 0 2.325268 0.000601 0.335688 22 1 0 3.388427 0.000264 0.060456 23 1 0 2.105724 0.000781 1.412647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270662 1.1690528 1.0616211 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.135611076892 1.267500330661 2.777039460591 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.368019597262 2.460850392362 0.186237503186 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.367913750263 -2.461121366528 0.187097133054 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.134085384735 -1.267008976214 2.777349072998 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.988767563725 2.475379571028 4.411389350790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.987857712318 -2.474441673568 4.412039339058 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 0.808300469485 1.472125933888 -1.517260512214 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 0.764629569625 2.329855179646 -3.422720735744 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 0.808579352645 -1.473456314145 -1.516032815834 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.766096190083 -2.332524961028 -3.421484170171 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -1.336165284457 -4.551329639004 0.274110085561 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.335749824373 4.551044704795 0.272689073253 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -3.855387930083 -1.461343939018 -1.014090949637 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -4.073114656679 -2.201517563703 -2.949921320427 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -5.483453723485 -2.185267031151 0.072517761006 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -3.855810844202 1.461130372577 -1.012963214037 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -4.078156379771 2.203034684816 -2.947740553369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -5.483238546064 2.183339000452 0.076453187092 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.255794121002 -2.177021778001 -0.535036092665 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.255244410186 2.177218827087 -0.536401152365 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.394120445387 0.001136462974 0.634358536339 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 6.403198244911 0.000498769368 0.114244563032 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 3.979241332275 0.001475186314 2.669516093490 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 388.0251800996 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\endo\xlt15endoproduct_pm62.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) = -0.114056907143 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -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=4.56D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.83D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-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=5.18D-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 66.90 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 -- -1.16108 -1.10572 -1.04411 -0.96524 -0.96061 Alpha occ. eigenvalues -- -0.95219 -0.85738 -0.80245 -0.77611 -0.76450 Alpha occ. eigenvalues -- -0.66411 -0.63923 -0.63777 -0.61712 -0.58687 Alpha occ. eigenvalues -- -0.55829 -0.53871 -0.51922 -0.51504 -0.50932 Alpha occ. eigenvalues -- -0.48818 -0.48546 -0.47210 -0.46956 -0.44221 Alpha occ. eigenvalues -- -0.41843 -0.41592 -0.38073 -0.37894 -0.35037 Alpha virt. eigenvalues -- 0.03703 0.06161 0.08179 0.11365 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13298 0.13585 0.14175 0.14834 Alpha virt. eigenvalues -- 0.15500 0.16498 0.17157 0.19035 0.19119 Alpha virt. eigenvalues -- 0.19569 0.20030 0.20333 0.20883 0.20981 Alpha virt. eigenvalues -- 0.21279 0.22444 0.22495 0.22703 0.22743 Alpha virt. eigenvalues -- 0.23011 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16108 -1.10572 -1.04411 -0.96524 -0.96061 1 1 C 1S 0.18620 -0.23409 -0.03736 0.40454 -0.16635 2 1PX 0.00687 0.02733 -0.00479 -0.00416 0.01035 3 1PY -0.04463 0.05463 -0.02882 -0.13006 -0.12701 4 1PZ -0.07810 0.07966 0.02215 0.03200 0.07905 5 2 C 1S 0.23173 -0.27135 -0.11112 0.00660 -0.43030 6 1PX 0.03473 0.05176 -0.04100 -0.03750 0.01630 7 1PY -0.07910 0.07884 -0.00669 -0.02604 -0.02837 8 1PZ -0.01063 -0.00233 0.01358 0.17143 0.01706 9 3 C 1S 0.23171 -0.27140 0.11087 0.00584 0.43040 10 1PX 0.03477 0.05162 0.04126 -0.03737 -0.01610 11 1PY 0.07910 -0.07883 -0.00676 0.02614 -0.02830 12 1PZ -0.01067 -0.00225 -0.01363 0.17145 -0.01676 13 4 C 1S 0.18620 -0.23406 0.03707 0.40424 0.16731 14 1PX 0.00679 0.02743 0.00487 -0.00435 -0.01032 15 1PY 0.04462 -0.05460 -0.02891 0.13030 -0.12672 16 1PZ -0.07811 0.07965 -0.02210 0.03212 -0.07894 17 5 H 1S 0.04953 -0.06542 -0.01757 0.16314 -0.08299 18 6 H 1S 0.04952 -0.06542 0.01748 0.16299 0.08337 19 7 C 1S 0.33663 -0.03995 -0.18819 -0.31510 -0.17624 20 1PX 0.05540 0.18230 -0.11484 -0.00638 0.11443 21 1PY -0.06914 -0.00210 -0.10439 0.03605 -0.10010 22 1PZ 0.08047 -0.00009 -0.06239 0.07133 -0.02950 23 8 H 1S 0.10631 -0.02214 -0.07502 -0.16494 -0.08899 24 9 C 1S 0.33656 -0.04018 0.18878 -0.31513 0.17586 25 1PX 0.05528 0.18217 0.11527 -0.00607 -0.11469 26 1PY 0.06925 0.00226 -0.10419 -0.03598 -0.10012 27 1PZ 0.08037 -0.00019 0.06249 0.07136 0.02970 28 10 H 1S 0.10626 -0.02218 0.07522 -0.16493 0.08872 29 11 H 1S 0.07136 -0.08590 0.05447 -0.00669 0.20689 30 12 H 1S 0.07138 -0.08586 -0.05456 -0.00633 -0.20687 31 13 C 1S 0.15637 -0.28651 0.03017 -0.07518 0.22712 32 1PX 0.05716 -0.06268 0.01676 -0.01075 0.07495 33 1PY 0.02727 -0.04726 -0.01898 -0.00839 -0.13154 34 1PZ 0.02194 -0.03371 0.00450 0.05657 0.03230 35 14 H 1S 0.05800 -0.10703 0.01534 -0.06178 0.10907 36 15 H 1S 0.05383 -0.10958 0.01227 -0.01253 0.10519 37 16 C 1S 0.15638 -0.28654 -0.03071 -0.07457 -0.22762 38 1PX 0.05718 -0.06271 -0.01679 -0.01058 -0.07492 39 1PY -0.02727 0.04725 -0.01889 0.00869 -0.13147 40 1PZ 0.02193 -0.03369 -0.00456 0.05667 -0.03225 41 17 H 1S 0.05793 -0.10696 -0.01552 -0.06144 -0.10929 42 18 H 1S 0.05386 -0.10961 -0.01250 -0.01220 -0.10536 43 19 O 1S 0.35839 0.34560 0.60400 0.01720 -0.18722 44 1PX -0.08952 0.01313 -0.08261 0.16373 -0.08205 45 1PY 0.15983 0.13583 0.07766 0.05814 -0.04049 46 1PZ 0.00509 0.02177 0.00314 0.12168 -0.03349 47 20 O 1S 0.35891 0.34657 -0.60323 0.01651 0.18688 48 1PX -0.08944 0.01317 0.08227 0.16381 0.08238 49 1PY -0.15999 -0.13603 0.07745 -0.05796 -0.04047 50 1PZ 0.00526 0.02194 -0.00332 0.12177 0.03377 51 21 C 1S 0.25662 0.27663 0.00009 0.30577 0.00022 52 1PX -0.12937 -0.08075 0.00000 0.03007 0.00002 53 1PY 0.00011 0.00023 -0.25065 -0.00012 0.12143 54 1PZ -0.08804 -0.09092 0.00007 0.02292 -0.00001 55 22 H 1S 0.07020 0.09623 0.00006 0.14482 0.00009 56 23 H 1S 0.09365 0.08474 0.00005 0.14974 0.00011 6 7 8 9 10 O O O O O Eigenvalues -- -0.95219 -0.85738 -0.80245 -0.77611 -0.76450 1 1 C 1S -0.24450 -0.11393 -0.09868 -0.15172 -0.31412 2 1PX -0.03847 0.02953 0.02633 -0.01258 -0.01463 3 1PY 0.07636 0.04390 -0.07218 0.18162 -0.22685 4 1PZ -0.01197 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-0.02477 -0.05378 -0.03369 6 1PX 0.03157 0.08966 0.12632 0.11449 -0.03269 7 1PY -0.24823 0.06669 0.15930 -0.15788 -0.06895 8 1PZ 0.05416 -0.14680 0.00141 -0.17589 0.12149 9 3 C 1S -0.04087 -0.21667 -0.02414 -0.05325 -0.03371 10 1PX 0.03152 -0.08890 0.12654 0.11495 -0.03298 11 1PY 0.24827 0.06660 -0.15939 0.15774 0.06875 12 1PZ 0.05405 0.14622 0.00094 -0.17627 0.12159 13 4 C 1S -0.07333 0.19972 0.00290 0.00705 -0.01687 14 1PX 0.00757 -0.00652 0.10481 0.07530 -0.06485 15 1PY 0.09202 -0.13707 -0.10318 0.18971 0.05571 16 1PZ -0.23362 0.12338 0.13535 0.01703 -0.17524 17 5 H 1S -0.18877 -0.21552 0.11801 -0.05838 -0.12772 18 6 H 1S -0.18881 0.21584 0.11726 -0.05902 -0.12768 19 7 C 1S -0.04151 0.02179 0.01511 0.00258 0.04143 20 1PX 0.00664 -0.22809 0.08905 -0.19206 0.12253 21 1PY -0.18468 0.01301 0.09108 0.14629 0.12233 22 1PZ 0.26361 0.04937 0.16913 0.03878 -0.08708 23 8 H 1S -0.22893 -0.01126 -0.06585 0.02600 0.10672 24 9 C 1S -0.04148 -0.02182 0.01535 0.00271 0.04128 25 1PX 0.00651 0.22777 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-0.13933 45 1PY 0.13054 -0.06825 -0.00895 -0.30303 -0.22015 46 1PZ 0.12740 -0.21937 0.15215 0.12336 -0.09112 47 20 O 1S -0.06731 -0.03217 -0.10830 0.18586 0.02294 48 1PX -0.11192 0.21872 -0.30416 0.04212 -0.13896 49 1PY -0.13049 -0.06731 0.00926 0.30345 0.22009 50 1PZ 0.12745 0.22047 0.15156 0.12261 -0.09088 51 21 C 1S -0.09223 0.00005 0.07592 0.00854 0.11297 52 1PX -0.25065 -0.00043 -0.20004 0.09475 0.24023 53 1PY -0.00009 0.25236 -0.00040 -0.00018 0.00034 54 1PZ 0.02364 0.00078 0.38552 0.23264 0.30619 55 22 H 1S -0.20538 -0.00041 -0.14638 0.03239 0.17321 56 23 H 1S -0.00961 0.00061 0.30996 0.14886 0.23326 16 17 18 19 20 O O O O O Eigenvalues -- -0.55829 -0.53871 -0.51922 -0.51504 -0.50932 1 1 C 1S 0.12710 0.02468 -0.02791 0.03556 -0.00855 2 1PX 0.02339 0.11374 0.06789 0.03520 -0.08923 3 1PY 0.08203 -0.01278 0.36894 0.00179 0.19091 4 1PZ 0.15667 -0.16353 0.14656 -0.06776 0.06218 5 2 C 1S -0.12294 0.00828 -0.01281 -0.01223 0.01893 6 1PX 0.06383 0.23857 0.15527 0.17537 -0.17512 7 1PY -0.13015 0.01458 -0.08921 -0.27883 -0.06454 8 1PZ -0.09168 0.11448 0.02264 -0.02417 0.03022 9 3 C 1S 0.12297 0.00848 -0.01300 0.01227 0.01892 10 1PX -0.06409 0.23856 0.15610 -0.17380 -0.17480 11 1PY -0.13022 -0.01402 0.09066 -0.27857 0.06288 12 1PZ 0.09142 0.11494 0.02239 0.02425 0.03042 13 4 C 1S -0.12717 0.02445 -0.02766 -0.03567 -0.00891 14 1PX -0.02354 0.11360 0.06836 -0.03457 -0.08901 15 1PY 0.08179 0.01309 -0.36889 0.00061 -0.19089 16 1PZ -0.15617 -0.16445 0.14643 0.06826 0.06254 17 5 H 1S 0.19279 -0.07989 0.23609 -0.01881 0.11283 18 6 H 1S -0.19246 -0.08073 0.23610 0.01961 0.11284 19 7 C 1S 0.18775 0.00699 0.08178 0.07726 -0.06356 20 1PX -0.15981 0.06916 -0.16355 -0.03998 0.22099 21 1PY 0.06209 0.04974 -0.11924 -0.01409 0.03378 22 1PZ -0.23429 0.19472 0.10031 0.31422 0.03619 23 8 H 1S 0.27241 -0.10854 -0.06305 -0.17735 -0.05565 24 9 C 1S -0.18768 0.00671 0.08229 -0.07674 -0.06399 25 1PX 0.15905 0.06965 -0.16385 0.03898 0.22141 26 1PY 0.06238 -0.04937 0.11931 -0.01393 -0.03368 27 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-0.13184 0.07098 -0.07769 9 3 C 1S -0.00808 0.08507 -0.02403 -0.01379 -0.04178 10 1PX 0.05074 -0.17890 -0.04274 -0.15191 0.20652 11 1PY 0.01382 0.37678 -0.15776 0.09505 -0.01890 12 1PZ 0.33806 0.08688 0.13269 0.07085 0.07776 13 4 C 1S 0.05419 0.03637 -0.04063 0.00523 -0.01013 14 1PX 0.01298 -0.06350 -0.01951 -0.06881 0.02585 15 1PY -0.22329 0.00818 0.01695 -0.12694 0.00649 16 1PZ -0.27382 -0.22445 -0.05131 -0.02491 -0.05561 17 5 H 1S -0.02995 0.12927 0.06556 0.04439 0.04513 18 6 H 1S -0.02913 -0.12915 -0.06562 0.04442 -0.04497 19 7 C 1S -0.03279 -0.03748 -0.06781 0.04718 -0.03807 20 1PX 0.01520 0.01674 -0.16512 0.03581 0.14536 21 1PY -0.03363 0.01937 0.01943 -0.36781 -0.07660 22 1PZ -0.25037 0.08499 0.08215 0.04926 0.01431 23 8 H 1S 0.15735 -0.06958 -0.08463 -0.13085 -0.06387 24 9 C 1S -0.03319 0.03707 0.06780 0.04678 0.03810 25 1PX 0.01482 -0.01601 0.16511 0.03572 -0.14534 26 1PY 0.03331 0.01953 0.02048 0.36799 -0.07660 27 1PZ -0.25000 -0.08653 -0.08286 0.04906 -0.01447 28 10 H 1S 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0.79782 21 1PY 0.96708 22 1PZ 1.00734 23 8 H 1S 0.86266 24 9 C 1S 1.12686 25 1PX 0.79793 26 1PY 0.96715 27 1PZ 1.00729 28 10 H 1S 0.86264 29 11 H 1S 0.85897 30 12 H 1S 0.85897 31 13 C 1S 1.09420 32 1PX 1.05189 33 1PY 1.00224 34 1PZ 1.12273 35 14 H 1S 0.86785 36 15 H 1S 0.85863 37 16 C 1S 1.09417 38 1PX 1.05185 39 1PY 1.00224 40 1PZ 1.12294 41 17 H 1S 0.86784 42 18 H 1S 0.85861 43 19 O 1S 1.85968 44 1PX 1.39069 45 1PY 1.44206 46 1PZ 1.79137 47 20 O 1S 1.85954 48 1PX 1.39085 49 1PY 1.44225 50 1PZ 1.79107 51 21 C 1S 1.12098 52 1PX 0.98447 53 1PY 0.68534 54 1PZ 0.98254 55 22 H 1S 0.86577 56 23 H 1S 0.88403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159166 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122512 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122582 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159118 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854590 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854586 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 3.899133 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862661 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899236 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862640 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858967 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858968 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271063 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867854 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858634 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271198 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867838 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858606 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483804 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483705 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773338 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865773 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884028 Mulliken charges: 1 1 C -0.159166 2 C -0.122512 3 C -0.122582 4 C -0.159118 5 H 0.145410 6 H 0.145414 7 C 0.100867 8 H 0.137339 9 C 0.100764 10 H 0.137360 11 H 0.141033 12 H 0.141032 13 C -0.271063 14 H 0.132146 15 H 0.141366 16 C -0.271198 17 H 0.132162 18 H 0.141394 19 O -0.483804 20 O -0.483705 21 C 0.226662 22 H 0.134227 23 H 0.115972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013757 2 C 0.018519 3 C 0.018451 4 C -0.013704 7 C 0.238206 9 C 0.238124 13 C 0.002449 16 C 0.002358 19 O -0.483804 20 O -0.483705 21 C 0.476862 APT charges: 1 1 C -0.180178 2 C -0.121322 3 C -0.121450 4 C -0.180133 5 H 0.162873 6 H 0.162883 7 C 0.267662 8 H 0.093304 9 C 0.267505 10 H 0.093309 11 H 0.125644 12 H 0.125638 13 C -0.278247 14 H 0.128496 15 H 0.137271 16 C -0.278471 17 H 0.128556 18 H 0.137288 19 O -0.648269 20 O -0.648336 21 C 0.472347 22 H 0.108934 23 H 0.044669 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017305 2 C 0.004316 3 C 0.004194 4 C -0.017250 7 C 0.360966 9 C 0.360814 13 C -0.012480 16 C -0.012626 19 O -0.648269 20 O -0.648336 21 C 0.625951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2782 Y= 0.0008 Z= -0.0386 Tot= 2.2785 N-N= 3.880251800996D+02 E-N=-6.996483179277D+02 KE=-3.767619354622D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161075 -1.096033 2 O -1.105720 -1.060943 3 O -1.044113 -0.880896 4 O -0.965240 -0.968820 5 O -0.960607 -0.977933 6 O -0.952187 -0.970625 7 O -0.857384 -0.813715 8 O -0.802454 -0.762434 9 O -0.776112 -0.784110 10 O -0.764500 -0.803363 11 O -0.664115 -0.665856 12 O -0.639228 -0.620152 13 O -0.637773 -0.600834 14 O -0.617119 -0.571925 15 O -0.586875 -0.570421 16 O -0.558291 -0.553483 17 O -0.538709 -0.535984 18 O -0.519219 -0.512641 19 O -0.515040 -0.473579 20 O -0.509323 -0.489388 21 O -0.488183 -0.484645 22 O -0.485457 -0.504037 23 O -0.472097 -0.407795 24 O -0.469564 -0.454715 25 O -0.442213 -0.413196 26 O -0.418432 -0.423898 27 O -0.415917 -0.435072 28 O -0.380730 -0.365304 29 O -0.378940 -0.316837 30 O -0.350366 -0.319462 31 V 0.037027 -0.293496 32 V 0.061607 -0.199050 33 V 0.081789 -0.167011 34 V 0.113655 -0.178088 35 V 0.122854 -0.229327 36 V 0.126000 -0.214261 37 V 0.132985 -0.196193 38 V 0.135855 -0.212045 39 V 0.141751 -0.219120 40 V 0.148338 -0.205017 41 V 0.155003 -0.244264 42 V 0.164982 -0.120057 43 V 0.171571 -0.229285 44 V 0.190348 -0.272782 45 V 0.191189 -0.275435 46 V 0.195687 -0.269799 47 V 0.200296 -0.243842 48 V 0.203333 -0.252143 49 V 0.208833 -0.260457 50 V 0.209810 -0.273671 51 V 0.212787 -0.248378 52 V 0.224443 -0.266564 53 V 0.224948 -0.246032 54 V 0.227031 -0.257703 55 V 0.227432 -0.255405 56 V 0.230110 -0.230013 Total kinetic energy from orbitals=-3.767619354622D+01 Exact polarizability: 67.201 -0.019 75.388 4.157 0.003 58.124 Approx polarizability: 46.583 -0.016 61.815 5.056 0.002 43.062 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 --- -4.5237 -3.8058 -2.1014 -0.0031 0.0300 0.2568 Low frequencies --- 101.5376 185.6222 224.1451 Diagonal vibrational polarizability: 11.7964936 6.1786039 12.3326993 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 -- 101.5370 185.6221 224.1451 Red. masses -- 4.5744 2.6034 1.8996 Frc consts -- 0.0278 0.0529 0.0562 IR Inten -- 0.3365 7.0877 0.0624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 0.02 0.08 -0.01 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 0.06 0.12 0.03 0.11 0.00 -0.04 -0.02 0.08 0.01 5 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 0.05 0.10 -0.03 6 1 0.11 0.17 0.06 0.17 0.00 -0.05 -0.05 0.10 0.03 7 6 0.03 0.05 0.05 0.00 0.00 -0.07 -0.01 -0.04 -0.01 8 1 0.18 0.11 0.07 0.02 0.02 -0.06 0.01 -0.06 -0.02 9 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 0.01 -0.04 0.01 10 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 -0.01 -0.06 0.02 11 1 0.14 0.04 0.13 0.02 0.00 -0.04 -0.01 0.02 0.10 12 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 0.01 0.02 -0.10 13 6 0.00 -0.08 0.11 -0.02 0.00 0.06 0.08 -0.01 -0.14 14 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 0.35 0.18 -0.24 15 1 0.06 0.00 0.24 0.02 0.00 0.12 -0.01 -0.21 -0.41 16 6 0.00 -0.08 -0.11 -0.02 0.00 0.06 -0.08 -0.01 0.14 17 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 -0.35 0.17 0.24 18 1 -0.06 0.00 -0.24 0.02 0.00 0.12 0.01 -0.21 0.41 19 8 0.03 -0.03 -0.27 0.00 0.02 -0.03 0.03 -0.02 -0.04 20 8 -0.03 -0.02 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 -- 239.1420 317.6187 352.5008 Red. masses -- 4.0381 4.6120 2.7534 Frc consts -- 0.1361 0.2741 0.2016 IR Inten -- 13.8272 0.7951 1.9237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.11 -0.05 0.06 0.03 0.13 0.00 0.07 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 -0.17 0.00 0.11 0.05 0.06 -0.03 0.13 0.00 0.07 5 1 -0.35 0.00 0.13 -0.12 0.04 0.04 0.33 0.00 0.06 6 1 -0.35 0.00 0.13 0.12 0.04 -0.04 0.33 0.00 0.05 7 6 0.00 0.00 0.05 0.05 0.19 0.06 -0.08 0.01 0.03 8 1 -0.13 -0.01 0.04 0.03 0.31 0.11 -0.12 0.00 0.03 9 6 0.00 0.00 0.05 -0.05 0.19 -0.06 -0.08 -0.01 0.03 10 1 -0.13 0.01 0.04 -0.03 0.31 -0.11 -0.12 0.00 0.03 11 1 0.04 0.00 0.11 0.26 0.04 -0.02 -0.06 0.00 0.12 12 1 0.04 0.00 0.11 -0.26 0.04 0.02 -0.06 0.00 0.13 13 6 0.07 0.00 -0.02 0.04 -0.15 -0.04 0.09 0.00 -0.14 14 1 0.17 0.00 -0.03 0.12 -0.12 -0.07 0.33 0.01 -0.18 15 1 0.02 -0.01 -0.11 0.05 -0.26 -0.10 -0.04 -0.01 -0.36 16 6 0.07 0.00 -0.02 -0.04 -0.15 0.04 0.09 0.00 -0.14 17 1 0.16 0.00 -0.03 -0.12 -0.12 0.07 0.33 -0.01 -0.18 18 1 0.02 0.00 -0.10 -0.05 -0.26 0.10 -0.04 0.01 -0.36 19 8 0.11 0.03 -0.21 -0.20 -0.05 0.12 -0.08 0.00 -0.01 20 8 0.11 -0.04 -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 0.39 0.00 -0.31 0.00 -0.09 0.00 -0.03 23 1 -0.43 0.00 -0.03 0.00 0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 375.8266 457.3416 527.6506 Red. masses -- 3.3038 4.1019 3.5192 Frc consts -- 0.2749 0.5055 0.5773 IR Inten -- 0.3355 3.1009 0.1490 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 -0.04 -0.07 0.00 0.03 0.13 0.12 0.10 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 -0.23 -0.02 0.04 -0.07 0.00 0.03 -0.13 0.12 -0.10 5 1 0.58 0.00 -0.09 -0.43 0.00 0.06 0.41 0.02 0.14 6 1 -0.58 0.00 0.09 -0.43 0.00 0.06 -0.41 0.02 -0.14 7 6 0.07 0.06 -0.04 -0.01 0.00 -0.15 -0.11 -0.02 0.07 8 1 0.13 0.04 -0.04 -0.01 0.03 -0.13 -0.23 0.04 0.10 9 6 -0.07 0.06 0.04 -0.01 0.00 -0.15 0.11 -0.02 -0.07 10 1 -0.13 0.04 0.04 -0.01 -0.03 -0.13 0.23 0.04 -0.10 11 1 0.03 -0.03 0.03 0.27 -0.02 0.03 0.13 0.06 -0.05 12 1 -0.03 -0.03 -0.03 0.27 0.02 0.03 -0.13 0.06 0.05 13 6 -0.06 -0.11 -0.01 0.18 -0.01 0.07 0.00 -0.03 0.00 14 1 -0.05 -0.11 -0.01 0.12 0.00 0.07 -0.21 -0.08 0.05 15 1 -0.10 -0.08 -0.04 0.19 0.01 0.10 0.12 -0.03 0.20 16 6 0.06 -0.11 0.01 0.18 0.01 0.07 0.00 -0.03 0.00 17 1 0.05 -0.11 0.01 0.12 0.00 0.07 0.21 -0.08 -0.05 18 1 0.10 -0.08 0.04 0.19 -0.01 0.10 -0.12 -0.03 -0.20 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 -- 589.2077 621.6753 689.8939 Red. masses -- 4.2554 6.6816 6.7918 Frc consts -- 0.8704 1.5214 1.9046 IR Inten -- 0.1710 2.2300 0.1019 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 -0.14 -0.02 0.01 -0.24 0.00 0.00 0.00 2 6 -0.15 0.02 -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 -0.08 -0.14 0.14 -0.02 -0.01 -0.24 0.00 0.00 0.00 5 1 0.36 -0.06 -0.21 0.05 -0.19 -0.08 -0.08 -0.01 0.02 6 1 -0.36 -0.06 0.21 0.05 0.19 -0.08 -0.08 0.01 0.02 7 6 -0.05 0.09 -0.04 -0.09 0.05 0.19 -0.13 -0.07 -0.10 8 1 0.00 0.11 -0.03 -0.09 -0.19 0.07 0.06 0.16 0.00 9 6 0.05 0.09 0.04 -0.09 -0.05 0.19 -0.13 0.07 -0.10 10 1 0.00 0.11 0.03 -0.09 0.19 0.07 0.06 -0.16 0.00 11 1 0.17 0.01 -0.08 -0.04 -0.34 0.01 0.08 -0.02 0.02 12 1 -0.17 0.01 0.08 -0.04 0.34 0.01 0.08 0.02 0.02 13 6 0.17 0.13 0.08 0.13 -0.04 0.07 0.03 -0.01 0.01 14 1 0.24 0.06 0.10 0.02 0.06 0.05 0.09 0.03 -0.01 15 1 0.21 0.06 0.11 0.08 0.09 0.08 -0.01 -0.02 -0.06 16 6 -0.17 0.13 -0.08 0.13 0.04 0.07 0.03 0.01 0.01 17 1 -0.24 0.06 -0.10 0.02 -0.06 0.05 0.09 -0.03 -0.01 18 1 -0.21 0.06 -0.11 0.08 -0.09 0.08 -0.01 0.02 -0.06 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 -- 753.8419 787.1243 835.0065 Red. masses -- 5.4730 1.2790 1.4769 Frc consts -- 1.8325 0.4669 0.6067 IR Inten -- 0.5971 21.4445 55.5553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 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 0.02 -0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 5 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 6 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 7 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 8 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 9 6 0.05 0.20 0.19 0.01 -0.01 -0.03 0.02 0.00 -0.05 10 1 0.04 0.16 0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 11 1 0.04 0.11 -0.15 0.00 -0.01 -0.01 0.06 -0.01 0.01 12 1 -0.04 0.11 0.15 0.00 0.02 -0.01 0.06 0.01 0.01 13 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 14 1 -0.08 -0.07 -0.05 0.36 0.29 -0.11 0.08 0.09 0.00 15 1 -0.21 -0.04 -0.13 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 16 6 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 17 1 0.07 -0.06 0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 18 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 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 -- 893.5907 912.4514 924.7047 Red. masses -- 2.9577 2.4799 3.1962 Frc consts -- 1.3915 1.2165 1.6102 IR Inten -- 31.1631 17.3370 12.8561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 2 6 0.03 0.03 -0.03 0.07 -0.11 -0.07 -0.01 0.26 0.02 3 6 -0.03 0.03 0.03 0.06 0.10 -0.07 0.01 0.26 -0.02 4 6 0.02 -0.03 0.13 -0.02 0.00 -0.03 0.01 -0.09 0.08 5 1 0.07 0.12 -0.24 0.13 0.10 -0.12 0.01 -0.21 0.03 6 1 -0.07 0.12 0.24 0.13 -0.09 -0.12 0.00 -0.21 -0.03 7 6 -0.03 -0.03 0.21 -0.01 -0.13 0.15 -0.01 -0.10 0.02 8 1 -0.06 0.24 0.29 -0.11 -0.39 0.00 -0.01 -0.41 -0.11 9 6 0.03 -0.03 -0.21 -0.01 0.13 0.15 0.01 -0.10 -0.02 10 1 0.06 0.24 -0.29 -0.11 0.39 0.00 0.01 -0.41 0.11 11 1 0.00 0.05 0.04 0.27 0.09 -0.25 -0.04 0.22 -0.03 12 1 0.00 0.05 -0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 13 6 -0.09 -0.01 0.02 0.01 0.01 0.03 0.00 -0.05 -0.03 14 1 0.13 0.01 -0.02 0.08 0.15 -0.05 -0.08 -0.16 0.02 15 1 -0.25 0.04 -0.22 0.08 -0.21 -0.03 0.12 -0.18 0.08 16 6 0.09 -0.01 -0.02 0.01 0.00 0.03 0.00 -0.06 0.03 17 1 -0.13 0.01 0.02 0.08 -0.15 -0.05 0.08 -0.16 -0.02 18 1 0.25 0.04 0.22 0.08 0.22 -0.03 -0.12 -0.18 -0.08 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 -- 954.7037 965.7710 966.1920 Red. masses -- 1.5857 2.2554 1.8429 Frc consts -- 0.8515 1.2394 1.0136 IR Inten -- 5.6275 0.9861 0.4814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.07 0.01 0.00 -0.01 0.10 -0.01 0.08 2 6 0.00 0.02 -0.01 -0.06 -0.07 -0.04 0.04 0.05 -0.01 3 6 0.00 0.02 0.01 -0.07 0.08 -0.04 -0.02 0.03 0.02 4 6 0.12 0.00 -0.07 -0.02 0.00 -0.03 -0.09 -0.01 -0.08 5 1 0.57 -0.10 0.07 -0.11 0.06 -0.05 -0.32 -0.20 0.25 6 1 -0.57 -0.10 -0.07 -0.01 -0.11 -0.12 0.34 -0.18 -0.23 7 6 0.00 0.00 -0.02 0.03 0.06 0.03 0.01 -0.01 0.01 8 1 -0.02 -0.06 -0.05 0.06 0.10 0.05 0.09 -0.02 0.00 9 6 0.00 0.00 0.02 0.02 -0.06 0.03 -0.01 0.00 -0.01 10 1 0.02 -0.06 0.05 0.03 -0.11 0.05 -0.10 0.00 -0.01 11 1 -0.02 0.01 -0.01 -0.53 0.06 -0.13 0.05 0.02 0.02 12 1 0.02 0.01 0.01 -0.53 -0.05 -0.13 0.08 0.04 0.01 13 6 -0.03 0.00 0.07 0.12 0.14 0.08 0.02 -0.02 0.11 14 1 0.26 -0.03 0.03 0.13 0.17 0.03 0.39 -0.13 0.08 15 1 -0.16 -0.01 -0.17 0.06 0.10 0.02 -0.12 -0.05 -0.16 16 6 0.03 0.00 -0.07 0.11 -0.14 0.04 -0.05 0.02 -0.12 17 1 -0.26 -0.03 -0.02 0.01 -0.20 0.01 -0.41 -0.09 -0.09 18 1 0.16 -0.01 0.17 0.10 -0.11 0.06 0.10 -0.03 0.15 19 8 0.01 0.01 0.00 -0.01 0.02 -0.02 -0.01 -0.03 0.00 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 0.01 0.02 0.01 0.07 0.00 22 1 0.00 -0.06 0.00 -0.09 0.03 -0.22 0.01 0.19 0.03 23 1 0.00 0.03 0.00 0.14 -0.01 0.04 -0.02 -0.07 -0.01 22 23 24 A A A Frequencies -- 988.3898 1000.2962 1034.7875 Red. masses -- 1.8866 1.7096 2.0060 Frc consts -- 1.0859 1.0079 1.2656 IR Inten -- 42.1225 14.3989 3.5274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.02 0.01 0.00 0.00 0.01 0.02 0.15 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 0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.02 0.15 5 1 0.20 -0.06 0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 6 1 -0.20 -0.06 -0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 7 6 0.07 -0.01 -0.03 -0.06 -0.05 -0.02 0.00 -0.02 -0.04 8 1 0.35 0.05 -0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 9 6 -0.07 -0.01 0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 10 1 -0.35 0.05 0.01 -0.03 0.02 -0.01 0.14 0.40 -0.22 11 1 -0.04 0.02 0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 12 1 0.04 0.02 -0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 13 6 0.04 0.00 -0.05 0.05 0.04 0.02 0.00 0.02 -0.01 14 1 -0.16 -0.02 -0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 15 1 0.17 -0.05 0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 16 6 -0.04 0.00 0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 17 1 0.16 -0.02 0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 18 1 -0.17 -0.05 -0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 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 0.69 -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 -- 1049.7618 1062.0710 1067.9384 Red. masses -- 2.2895 1.6496 1.2992 Frc consts -- 1.4865 1.0963 0.8730 IR Inten -- 2.2793 2.9365 4.6109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.05 0.01 0.00 0.01 0.01 0.01 0.01 5 1 0.04 0.09 -0.02 0.05 -0.02 0.01 0.02 0.06 -0.05 6 1 0.04 -0.09 -0.02 -0.05 -0.02 -0.01 -0.02 0.06 0.05 7 6 0.03 0.09 0.06 0.06 0.02 0.04 -0.05 0.01 0.00 8 1 0.28 0.25 0.12 0.00 0.24 0.12 -0.25 -0.03 -0.01 9 6 0.03 -0.09 0.06 -0.06 0.02 -0.04 0.05 0.01 0.00 10 1 0.28 -0.25 0.12 0.00 0.24 -0.12 0.25 -0.03 0.01 11 1 -0.03 -0.02 0.04 -0.44 0.00 0.04 -0.28 -0.01 -0.06 12 1 -0.03 0.02 0.04 0.44 0.00 -0.04 0.28 -0.01 0.06 13 6 -0.03 -0.03 -0.03 0.09 -0.02 0.00 0.04 -0.01 0.01 14 1 -0.16 0.20 -0.10 0.02 -0.18 0.06 0.04 -0.10 0.04 15 1 0.16 -0.30 0.06 0.16 -0.07 0.10 0.04 -0.02 0.03 16 6 -0.03 0.03 -0.03 -0.09 -0.02 0.00 -0.04 -0.01 -0.01 17 1 -0.16 -0.20 -0.10 -0.02 -0.18 -0.06 -0.04 -0.10 -0.04 18 1 0.16 0.30 0.06 -0.16 -0.07 -0.10 -0.04 -0.02 -0.03 19 8 -0.01 0.10 0.03 0.07 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 0.01 0.13 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 -- 1081.5690 1086.5699 1108.9471 Red. masses -- 2.9642 1.5260 1.5161 Frc consts -- 2.0430 1.0615 1.0985 IR Inten -- 13.9528 14.2499 40.6372 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.02 0.01 0.03 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 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 5 1 -0.02 -0.13 0.10 0.01 -0.12 0.09 -0.08 0.22 -0.12 6 1 0.02 -0.12 -0.09 0.01 0.12 0.10 -0.08 -0.22 -0.12 7 6 0.20 0.01 0.10 0.08 -0.04 0.01 -0.05 -0.05 0.01 8 1 0.07 -0.26 -0.05 0.24 -0.15 -0.06 0.04 0.38 0.20 9 6 -0.19 0.01 -0.10 0.09 0.04 0.01 -0.05 0.05 0.01 10 1 -0.06 -0.24 0.05 0.24 0.16 -0.06 0.04 -0.38 0.20 11 1 0.30 0.01 0.22 0.00 -0.02 -0.20 0.30 -0.02 -0.30 12 1 -0.30 0.01 -0.23 0.02 0.02 -0.19 0.30 0.02 -0.30 13 6 0.00 0.02 -0.01 -0.02 0.01 0.02 0.04 -0.04 0.02 14 1 -0.04 0.07 -0.02 0.20 -0.30 0.11 0.00 0.01 0.00 15 1 0.01 0.02 0.02 -0.24 0.32 -0.11 -0.08 0.14 -0.04 16 6 0.00 0.02 0.01 -0.02 -0.02 0.02 0.04 0.04 0.02 17 1 0.05 0.10 0.03 0.20 0.29 0.11 0.00 -0.02 0.00 18 1 -0.04 -0.01 -0.02 -0.24 -0.32 -0.11 -0.08 -0.14 -0.04 19 8 0.09 0.06 0.08 -0.02 0.06 0.01 0.05 -0.01 0.01 20 8 -0.09 0.05 -0.08 -0.01 -0.06 0.01 0.06 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 -0.01 -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 -- 1115.3427 1115.6146 1144.4677 Red. masses -- 1.3591 1.3123 1.1305 Frc consts -- 0.9961 0.9623 0.8724 IR Inten -- 0.6907 0.9120 0.6201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 0.02 -0.01 2 6 -0.05 -0.03 -0.04 0.01 0.00 0.05 0.01 -0.01 0.03 3 6 -0.05 0.02 -0.04 -0.01 -0.01 -0.05 -0.01 -0.01 -0.03 4 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 0.02 0.01 5 1 -0.05 0.35 -0.27 -0.02 0.16 -0.12 -0.01 0.17 -0.12 6 1 -0.05 -0.35 -0.26 0.02 0.17 0.13 0.01 0.17 0.12 7 6 -0.01 0.04 0.00 0.04 -0.01 -0.01 0.04 0.00 0.01 8 1 0.16 -0.25 -0.13 0.03 -0.08 -0.03 0.04 -0.18 -0.07 9 6 -0.01 -0.04 0.00 -0.04 -0.01 0.01 -0.03 0.00 -0.01 10 1 0.16 0.25 -0.12 -0.04 -0.09 0.04 -0.04 -0.20 0.08 11 1 0.00 0.03 0.38 -0.04 -0.02 -0.38 0.12 -0.02 -0.43 12 1 0.00 -0.03 0.40 0.04 -0.02 0.37 -0.11 -0.02 0.42 13 6 0.04 -0.08 0.03 -0.01 0.00 0.09 0.03 0.00 -0.03 14 1 0.09 -0.10 0.03 0.00 0.32 -0.07 0.12 -0.32 0.08 15 1 -0.07 0.06 -0.03 0.12 -0.41 -0.01 -0.10 0.27 -0.04 16 6 0.04 0.08 0.03 0.01 -0.01 -0.09 -0.03 0.00 0.03 17 1 0.09 0.11 0.04 -0.01 0.32 0.06 -0.12 -0.32 -0.08 18 1 -0.07 -0.08 -0.03 -0.12 -0.41 0.01 0.10 0.27 0.04 19 8 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 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 -- 1145.2848 1156.1728 1184.0397 Red. masses -- 4.0057 1.7068 1.4856 Frc consts -- 3.0957 1.3442 1.2271 IR Inten -- 154.5342 6.5039 2.2725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.12 0.02 0.00 0.04 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 -0.01 0.02 -0.04 -0.02 -0.01 0.01 0.00 0.00 0.00 5 1 0.03 -0.22 0.11 0.08 0.31 -0.22 0.01 0.20 -0.15 6 1 0.03 0.24 0.13 0.08 -0.31 -0.22 0.01 -0.20 -0.15 7 6 -0.18 -0.08 -0.04 -0.08 0.06 0.01 0.02 0.02 0.01 8 1 0.15 -0.37 -0.16 -0.09 0.02 -0.01 -0.08 0.03 0.02 9 6 -0.18 0.08 -0.05 -0.08 -0.06 0.00 0.02 -0.02 0.01 10 1 0.14 0.34 -0.15 -0.09 -0.03 -0.01 -0.08 -0.03 0.02 11 1 -0.01 0.05 0.26 -0.19 -0.04 -0.25 0.30 0.00 0.24 12 1 -0.02 -0.05 0.33 -0.19 0.04 -0.24 0.31 0.00 0.24 13 6 0.01 0.09 -0.01 -0.06 0.04 0.00 -0.04 0.13 -0.01 14 1 -0.03 0.08 -0.01 0.27 -0.35 0.10 -0.15 0.26 -0.06 15 1 0.07 0.00 0.03 -0.04 -0.02 -0.03 -0.21 0.33 -0.11 16 6 0.00 -0.09 -0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 17 1 -0.04 -0.13 -0.03 0.27 0.34 0.10 -0.15 -0.26 -0.06 18 1 0.08 0.05 0.04 -0.04 0.03 -0.03 -0.21 -0.34 -0.11 19 8 0.18 0.03 0.09 0.02 -0.01 0.01 -0.02 0.01 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 0.01 -0.03 0.06 0.00 0.02 -0.03 0.00 0.00 37 38 39 A A A Frequencies -- 1195.0717 1214.2130 1216.5201 Red. masses -- 1.8916 1.6054 1.6105 Frc consts -- 1.5917 1.3945 1.4043 IR Inten -- 0.7873 9.7128 0.6836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.03 2 6 0.16 -0.01 0.01 0.02 -0.03 -0.06 0.02 0.03 0.04 3 6 -0.16 -0.01 -0.01 0.02 0.03 -0.06 -0.01 0.03 -0.05 4 6 0.03 -0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.04 5 1 0.04 0.00 -0.01 0.05 -0.24 0.18 0.00 -0.07 0.03 6 1 -0.04 0.00 0.01 0.04 0.24 0.18 0.00 -0.04 -0.02 7 6 -0.02 0.03 0.02 -0.09 0.06 0.05 0.06 -0.10 -0.08 8 1 -0.32 -0.17 -0.06 0.58 0.05 0.01 -0.08 0.51 0.21 9 6 0.02 0.03 -0.02 -0.08 -0.05 0.04 -0.06 -0.11 0.08 10 1 0.32 -0.17 0.06 0.56 -0.11 0.03 0.14 0.50 -0.21 11 1 0.51 0.01 0.18 0.14 0.02 0.04 0.32 0.02 -0.09 12 1 -0.50 0.01 -0.18 0.17 -0.03 0.03 -0.30 0.02 0.10 13 6 0.08 0.00 0.03 0.00 0.02 0.01 0.01 0.01 0.01 14 1 -0.08 0.11 -0.01 0.09 -0.03 0.01 0.07 -0.06 0.02 15 1 0.07 -0.01 0.05 -0.05 0.10 -0.01 -0.02 0.03 -0.02 16 6 -0.08 0.00 -0.03 0.00 -0.02 0.01 -0.01 0.00 -0.01 17 1 0.07 0.11 0.01 0.10 0.03 0.01 -0.05 -0.06 -0.02 18 1 -0.08 -0.02 -0.05 -0.05 -0.10 -0.01 0.01 0.02 0.02 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 0.01 0.03 0.00 -0.28 0.00 40 41 42 A A A Frequencies -- 1232.3153 1234.3403 1266.0373 Red. masses -- 1.6146 1.8917 1.4285 Frc consts -- 1.4446 1.6981 1.3490 IR Inten -- 3.6165 3.3049 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 -0.05 0.02 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 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 -0.05 -0.02 5 1 -0.02 0.03 -0.04 0.02 -0.22 0.17 -0.03 0.34 -0.27 6 1 0.02 0.03 0.04 0.02 0.22 0.17 0.03 0.34 0.27 7 6 0.08 0.00 -0.05 -0.02 0.16 0.01 0.00 0.01 -0.02 8 1 -0.50 -0.04 -0.03 -0.42 -0.17 -0.10 0.26 -0.04 -0.04 9 6 -0.08 0.01 0.05 -0.02 -0.16 0.01 0.00 0.01 0.02 10 1 0.51 -0.05 0.03 -0.41 0.17 -0.11 -0.26 -0.04 0.04 11 1 -0.16 0.01 0.23 0.21 0.03 -0.21 -0.01 0.03 0.39 12 1 0.16 0.01 -0.23 0.21 -0.03 -0.21 0.00 0.03 -0.39 13 6 -0.03 0.00 0.00 0.02 -0.05 0.02 0.02 0.01 0.03 14 1 0.12 -0.04 0.00 -0.03 0.06 -0.01 0.01 -0.08 0.05 15 1 -0.04 0.05 -0.01 -0.15 0.18 -0.10 -0.08 -0.01 -0.13 16 6 0.03 0.00 0.00 0.02 0.05 0.02 -0.02 0.01 -0.03 17 1 -0.12 -0.04 0.00 -0.03 -0.06 -0.01 -0.02 -0.08 -0.05 18 1 0.04 0.05 0.01 -0.15 -0.17 -0.10 0.07 -0.01 0.12 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 -- 1269.9374 1284.4892 1290.7641 Red. masses -- 1.6496 1.1252 1.1238 Frc consts -- 1.5675 1.0938 1.1032 IR Inten -- 9.3137 19.2576 3.8008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.02 -0.02 0.00 0.00 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 0.01 -0.01 -0.02 0.00 0.02 0.02 0.00 0.00 0.01 5 1 -0.05 0.10 -0.08 0.00 -0.10 0.07 0.01 -0.03 0.03 6 1 -0.05 -0.09 -0.08 0.00 -0.10 -0.07 0.01 0.03 0.02 7 6 0.02 0.07 -0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.00 8 1 0.10 -0.14 -0.10 0.01 0.01 0.00 -0.06 -0.01 -0.01 9 6 0.02 -0.07 -0.02 0.01 -0.01 0.01 -0.02 -0.01 0.00 10 1 0.10 0.14 -0.10 -0.01 0.01 0.00 -0.06 0.00 0.00 11 1 0.43 -0.01 -0.14 -0.01 -0.01 -0.02 0.02 0.00 0.03 12 1 0.43 0.01 -0.14 0.01 -0.01 0.02 0.03 0.00 0.03 13 6 0.00 0.09 -0.02 0.04 0.03 0.02 0.01 0.01 0.01 14 1 0.09 -0.17 0.06 -0.42 -0.16 0.14 -0.05 -0.09 0.05 15 1 0.25 -0.30 0.13 -0.18 -0.17 -0.42 -0.02 -0.07 -0.09 16 6 0.00 -0.09 -0.02 -0.04 0.03 -0.02 0.01 -0.01 0.01 17 1 0.08 0.17 0.06 0.42 -0.16 -0.14 -0.05 0.09 0.05 18 1 0.25 0.30 0.13 0.18 -0.16 0.42 -0.02 0.07 -0.09 19 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.02 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 -0.01 -0.65 23 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 -0.01 -0.10 46 47 48 A A A Frequencies -- 1293.3306 1293.8719 1296.3263 Red. masses -- 1.6083 1.1331 1.6162 Frc consts -- 1.5851 1.1176 1.6002 IR Inten -- 6.3530 22.7462 0.2538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.08 0.00 0.00 -0.01 0.01 -0.03 0.07 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 0.00 -0.05 -0.08 0.00 0.00 -0.01 -0.01 -0.03 -0.07 5 1 -0.01 0.26 -0.17 -0.01 0.03 -0.03 -0.01 0.15 -0.08 6 1 0.01 0.26 0.17 -0.01 -0.03 -0.03 0.01 0.15 0.08 7 6 -0.06 -0.04 -0.02 -0.01 0.01 -0.01 0.06 0.02 0.02 8 1 0.07 0.15 0.07 0.02 -0.05 -0.03 -0.29 -0.04 -0.01 9 6 0.06 -0.04 0.02 -0.01 -0.01 -0.01 -0.06 0.02 -0.02 10 1 -0.08 0.15 -0.07 0.03 0.05 -0.03 0.29 -0.04 0.01 11 1 0.14 0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 -0.03 12 1 -0.14 0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 0.04 13 6 -0.03 0.03 -0.02 -0.04 -0.04 -0.02 -0.04 0.07 -0.03 14 1 0.07 -0.14 0.04 0.33 0.28 -0.17 -0.05 -0.28 0.12 15 1 0.12 -0.18 0.07 0.12 0.25 0.39 0.13 -0.34 -0.05 16 6 0.03 0.03 0.02 -0.04 0.04 -0.02 0.04 0.07 0.03 17 1 -0.07 -0.14 -0.04 0.34 -0.29 -0.17 0.05 -0.28 -0.11 18 1 -0.12 -0.18 -0.07 0.12 -0.26 0.39 -0.13 -0.34 0.04 19 8 -0.04 0.02 -0.01 0.01 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 -0.02 -0.03 0.00 -0.16 0.00 -0.38 0.01 23 1 -0.02 0.47 0.00 -0.18 0.00 -0.03 0.01 -0.34 0.00 49 50 51 A A A Frequencies -- 1312.0454 1332.5044 1746.7219 Red. masses -- 1.7595 1.7857 8.3649 Frc consts -- 1.7846 1.8681 15.0369 IR Inten -- 19.8899 16.7300 0.0078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 0.57 -0.05 2 6 0.03 -0.05 0.14 0.02 -0.06 0.07 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 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 -0.57 -0.05 5 1 0.00 0.11 -0.13 0.02 -0.26 0.15 0.03 0.15 0.29 6 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 0.03 -0.15 0.29 7 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 8 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 0.01 -0.01 -0.01 9 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 10 1 0.28 0.12 -0.08 -0.18 -0.08 0.04 0.01 0.01 -0.01 11 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 0.02 -0.01 0.24 12 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 0.02 0.01 0.24 13 6 0.02 -0.06 -0.01 -0.07 0.07 -0.02 0.00 -0.01 0.00 14 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 -0.01 0.01 0.00 15 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 0.01 0.00 16 6 0.03 0.06 -0.01 0.07 0.07 0.02 0.00 0.01 0.00 17 1 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 -0.01 -0.01 0.00 18 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 -0.01 0.00 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 -- 2660.3581 2666.4921 2688.5444 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5434 4.5294 4.6510 IR Inten -- 22.5027 0.1389 66.6223 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.03 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.03 0.07 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.02 0.00 -0.05 -0.03 0.00 0.06 14 1 0.00 0.00 0.00 0.07 0.18 0.45 -0.08 -0.19 -0.46 15 1 0.00 0.00 0.00 -0.39 -0.18 0.23 0.39 0.18 -0.23 16 6 0.00 0.00 0.00 -0.02 0.00 0.05 -0.03 0.00 0.06 17 1 0.00 0.00 0.00 -0.08 0.19 -0.46 -0.07 0.19 -0.45 18 1 0.00 0.00 0.00 0.40 -0.18 -0.24 0.39 -0.18 -0.23 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 0.47 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 -- 2695.4651 2702.2107 2705.2033 Red. masses -- 1.0673 1.0622 1.0488 Frc consts -- 4.5690 4.5697 4.5222 IR Inten -- 17.7019 70.7871 40.2712 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 0.04 0.00 0.02 -0.05 0.00 -0.01 0.02 8 1 -0.02 0.27 -0.61 0.02 -0.27 0.61 -0.01 0.12 -0.27 9 6 0.00 -0.03 -0.05 0.00 -0.01 -0.04 0.00 0.01 0.02 10 1 0.03 0.30 0.68 0.02 0.24 0.54 -0.01 -0.11 -0.25 11 1 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 12 1 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 -0.07 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.01 0.01 0.03 0.00 0.00 -0.01 15 1 -0.02 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 18 1 0.01 0.00 -0.01 -0.04 0.02 0.03 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.02 22 1 0.01 0.00 0.00 0.35 0.00 -0.08 0.77 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 -- 2717.4557 2718.9096 2747.9665 Red. masses -- 1.0675 1.0683 1.0517 Frc consts -- 4.6445 4.6528 4.6792 IR Inten -- 97.7089 1.2600 28.2527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 6 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.04 0.00 -0.04 -0.08 0.00 0.00 0.00 11 1 -0.01 0.71 -0.03 0.01 -0.68 0.03 0.00 -0.03 0.00 12 1 0.01 0.69 0.03 0.01 0.70 0.03 0.00 -0.05 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.01 14 1 0.00 -0.01 -0.03 0.00 0.02 0.04 -0.04 -0.14 -0.37 15 1 -0.02 -0.01 0.01 0.03 0.02 -0.02 -0.31 -0.13 0.21 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.02 17 1 0.00 -0.01 0.03 0.00 -0.02 0.05 0.05 -0.20 0.54 18 1 0.02 -0.01 -0.01 0.03 -0.02 -0.02 0.45 -0.20 -0.31 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 -- 2748.6633 2765.8893 2778.5187 Red. masses -- 1.0453 1.0715 1.0847 Frc consts -- 4.6532 4.8296 4.9337 IR Inten -- 55.0003 93.7901 73.7384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 5 1 0.00 0.02 0.03 0.05 0.42 0.56 0.05 0.42 0.56 6 1 0.00 -0.02 0.03 -0.05 0.42 -0.56 0.05 -0.42 0.56 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.00 0.00 0.00 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 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 12 1 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.07 0.00 13 6 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 0.20 0.54 0.00 0.00 0.00 0.00 -0.01 -0.02 15 1 0.46 0.20 -0.31 0.00 0.00 0.00 -0.02 -0.01 0.01 16 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 -0.13 0.37 0.00 0.00 0.00 0.00 0.01 -0.02 18 1 0.31 -0.13 -0.21 0.00 0.00 0.00 -0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 890.321771543.763681699.98623 X 0.99970 -0.00001 0.02439 Y 0.00001 1.00000 0.00009 Z -0.02439 -0.00009 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 0.05611 0.05095 Rotational constants (GHZ): 2.02707 1.16905 1.06162 Zero-point vibrational energy 485031.7 (Joules/Mol) 115.92536 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.09 267.07 322.49 344.07 456.98 (Kelvin) 507.17 540.73 658.01 759.17 847.74 894.45 992.60 1084.61 1132.49 1201.39 1285.68 1312.81 1330.44 1373.60 1389.53 1390.13 1422.07 1439.20 1488.83 1510.37 1528.08 1536.52 1556.13 1563.33 1595.53 1604.73 1605.12 1646.63 1647.81 1663.47 1703.57 1719.44 1746.98 1750.30 1773.02 1775.94 1821.54 1827.15 1848.09 1857.12 1860.81 1861.59 1865.12 1887.74 1917.17 2513.14 3827.66 3836.48 3868.21 3878.17 3887.87 3892.18 3909.81 3911.90 3953.71 3954.71 3979.49 3997.66 Zero-point correction= 0.184739 (Hartree/Particle) Thermal correction to Energy= 0.193007 Thermal correction to Enthalpy= 0.193951 Thermal correction to Gibbs Free Energy= 0.151872 Sum of electronic and zero-point Energies= 0.070682 Sum of electronic and thermal Energies= 0.078950 Sum of electronic and thermal Enthalpies= 0.079894 Sum of electronic and thermal Free Energies= 0.037815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.114 34.985 88.563 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.336 29.024 18.358 Vibration 1 0.604 1.948 3.425 Vibration 2 0.632 1.859 2.271 Vibration 3 0.649 1.804 1.925 Vibration 4 0.657 1.781 1.809 Vibration 5 0.704 1.640 1.322 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.522 1.056 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 0.139280D-69 -69.856113 -160.849644 Total V=0 0.131118D+16 15.117661 34.809702 Vib (Bot) 0.345283D-83 -83.461825 -192.177954 Vib (Bot) 1 0.202061D+01 0.305482 0.703397 Vib (Bot) 2 0.107991D+01 0.033389 0.076880 Vib (Bot) 3 0.880935D+00 -0.055056 -0.126771 Vib (Bot) 4 0.820255D+00 -0.086051 -0.198140 Vib (Bot) 5 0.592690D+00 -0.227173 -0.523084 Vib (Bot) 6 0.522550D+00 -0.281872 -0.649034 Vib (Bot) 7 0.482487D+00 -0.316515 -0.728802 Vib (Bot) 8 0.372723D+00 -0.428614 -0.986921 Vib (Bot) 9 0.303759D+00 -0.517471 -1.191520 Vib (Bot) 10 0.256233D+00 -0.591364 -1.361667 Vib (V=0) 0.325049D+02 1.511949 3.481392 Vib (V=0) 1 0.258155D+01 0.411880 0.948390 Vib (V=0) 2 0.169005D+01 0.227899 0.524756 Vib (V=0) 3 0.151294D+01 0.179822 0.414055 Vib (V=0) 4 0.146063D+01 0.164542 0.378871 Vib (V=0) 5 0.127542D+01 0.105654 0.243278 Vib (V=0) 6 0.122323D+01 0.087507 0.201493 Vib (V=0) 7 0.119483D+01 0.077307 0.178007 Vib (V=0) 8 0.112364D+01 0.050626 0.116570 Vib (V=0) 9 0.108504D+01 0.035445 0.081615 Vib (V=0) 10 0.106183D+01 0.026056 0.059996 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547184D+06 5.738133 13.212540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222154 -0.000060553 0.000091731 2 6 0.000028555 -0.000084862 0.000008017 3 6 -0.000044872 -0.000046304 -0.000076851 4 6 -0.000271344 -0.000009086 -0.000080646 5 1 -0.000016763 0.000012111 -0.000001278 6 1 0.000040354 0.000008999 -0.000005170 7 6 -0.000050096 -0.000044398 0.000033685 8 1 0.000014412 0.000006021 0.000010281 9 6 0.000042065 0.000225159 0.000066669 10 1 0.000000889 -0.000093972 -0.000004100 11 1 -0.000000300 0.000008115 0.000016640 12 1 0.000005885 0.000025386 0.000002644 13 6 0.000077077 0.000045910 -0.000059035 14 1 -0.000026900 -0.000010443 0.000010640 15 1 -0.000017703 -0.000012446 -0.000003998 16 6 -0.000119859 0.000030056 0.000127356 17 1 0.000029634 -0.000009304 -0.000050829 18 1 0.000022724 0.000017103 -0.000021877 19 8 0.000134576 -0.000115388 0.000023869 20 8 0.000024755 0.000023766 0.000020175 21 6 -0.000107738 0.000063573 -0.000144923 22 1 -0.000008163 -0.000021916 0.000027848 23 1 0.000020659 0.000042473 0.000009151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271344 RMS 0.000072017 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184516 RMS 0.000027983 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 0.00591 0.01010 0.01394 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03022 Eigenvalues --- 0.03059 0.03171 0.03241 0.03743 0.03917 Eigenvalues --- 0.03939 0.04089 0.04772 0.04967 0.05627 Eigenvalues --- 0.05808 0.06162 0.06203 0.06533 0.07042 Eigenvalues --- 0.07176 0.07193 0.07644 0.07919 0.08490 Eigenvalues --- 0.08998 0.09541 0.09740 0.09754 0.10039 Eigenvalues --- 0.14220 0.16120 0.18080 0.22186 0.23156 Eigenvalues --- 0.23590 0.24648 0.25107 0.25210 0.25385 Eigenvalues --- 0.25393 0.25538 0.25609 0.25890 0.26696 Eigenvalues --- 0.27421 0.28023 0.29391 0.30043 0.30074 Eigenvalues --- 0.30582 0.31561 0.33296 0.33946 0.34236 Eigenvalues --- 0.42127 0.46285 0.64255 Angle between quadratic step and forces= 69.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057821 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 0.00001 0.00000 -0.00013 -0.00013 2.86175 R2 2.53451 0.00018 0.00000 0.00031 0.00031 2.53482 R3 2.03756 -0.00002 0.00000 -0.00009 -0.00009 2.03747 R4 2.93528 0.00002 0.00000 0.00002 0.00002 2.93529 R5 2.09223 0.00000 0.00000 -0.00004 -0.00004 2.09219 R6 2.93711 0.00007 0.00000 0.00041 0.00041 2.93752 R7 2.86182 0.00001 0.00000 -0.00006 -0.00006 2.86175 R8 2.93483 0.00010 0.00000 0.00046 0.00046 2.93529 R9 2.09226 -0.00001 0.00000 -0.00007 -0.00007 2.09219 R10 2.93768 -0.00002 0.00000 -0.00016 -0.00016 2.93752 R11 2.03752 -0.00001 0.00000 -0.00005 -0.00005 2.03747 R12 2.09007 0.00001 0.00000 0.00008 0.00008 2.09015 R13 2.94558 0.00002 0.00000 -0.00004 -0.00004 2.94554 R14 2.72888 0.00003 0.00000 0.00005 0.00005 2.72893 R15 2.09059 -0.00009 0.00000 -0.00043 -0.00043 2.09015 R16 2.72878 0.00005 0.00000 0.00015 0.00015 2.72893 R17 2.08391 0.00000 0.00000 -0.00003 -0.00003 2.08388 R18 2.08696 0.00002 0.00000 0.00016 0.00016 2.08711 R19 2.92247 0.00004 0.00000 0.00008 0.00008 2.92255 R20 2.08404 -0.00004 0.00000 -0.00016 -0.00016 2.08388 R21 2.08733 -0.00003 0.00000 -0.00021 -0.00021 2.08711 R22 2.72170 -0.00013 0.00000 -0.00058 -0.00058 2.72112 R23 2.72085 0.00005 0.00000 0.00026 0.00026 2.72112 R24 2.07531 -0.00003 0.00000 -0.00005 -0.00005 2.07526 R25 2.07701 -0.00005 0.00000 -0.00016 -0.00016 2.07685 A1 2.00109 -0.00002 0.00000 -0.00001 -0.00001 2.00108 A2 2.07693 0.00001 0.00000 0.00013 0.00013 2.07706 A3 2.20516 0.00000 0.00000 -0.00011 -0.00011 2.20505 A4 1.90151 0.00002 0.00000 -0.00013 -0.00013 1.90137 A5 1.95834 -0.00001 0.00000 0.00026 0.00026 1.95860 A6 1.87179 0.00001 0.00000 0.00051 0.00051 1.87230 A7 1.92736 -0.00001 0.00000 -0.00012 -0.00012 1.92724 A8 1.85085 -0.00004 0.00000 -0.00044 -0.00044 1.85041 A9 1.94978 0.00002 0.00000 -0.00010 -0.00010 1.94969 A10 1.90100 0.00003 0.00000 0.00037 0.00037 1.90137 A11 1.95840 -0.00001 0.00000 0.00021 0.00021 1.95860 A12 1.87263 0.00000 0.00000 -0.00033 -0.00033 1.87230 A13 1.92739 0.00001 0.00000 -0.00015 -0.00015 1.92724 A14 1.85057 -0.00004 0.00000 -0.00016 -0.00016 1.85041 A15 1.94964 0.00000 0.00000 0.00004 0.00004 1.94969 A16 2.00105 -0.00001 0.00000 0.00004 0.00004 2.00108 A17 2.20525 -0.00001 0.00000 -0.00020 -0.00020 2.20505 A18 2.07689 0.00002 0.00000 0.00017 0.00017 2.07706 A19 1.95559 -0.00002 0.00000 -0.00004 -0.00004 1.95555 A20 1.91417 0.00003 0.00000 0.00005 0.00005 1.91422 A21 1.94894 0.00002 0.00000 0.00021 0.00021 1.94916 A22 1.99409 0.00000 0.00000 0.00004 0.00004 1.99413 A23 1.81356 0.00000 0.00000 -0.00020 -0.00020 1.81336 A24 1.83190 -0.00003 0.00000 -0.00007 -0.00007 1.83183 A25 1.91421 -0.00001 0.00000 0.00001 0.00001 1.91422 A26 1.95580 -0.00002 0.00000 -0.00025 -0.00025 1.95555 A27 1.94948 0.00001 0.00000 -0.00032 -0.00032 1.94916 A28 1.99384 0.00001 0.00000 0.00028 0.00028 1.99413 A29 1.83182 -0.00001 0.00000 0.00001 0.00001 1.83183 A30 1.81310 0.00001 0.00000 0.00026 0.00026 1.81336 A31 1.92562 0.00000 0.00000 0.00042 0.00042 1.92603 A32 1.90669 -0.00001 0.00000 -0.00014 -0.00014 1.90655 A33 1.91803 0.00003 0.00000 0.00009 0.00009 1.91811 A34 1.85350 0.00000 0.00000 -0.00028 -0.00028 1.85323 A35 1.93427 -0.00002 0.00000 0.00005 0.00005 1.93433 A36 1.92470 -0.00001 0.00000 -0.00016 -0.00016 1.92455 A37 1.91815 -0.00001 0.00000 -0.00004 -0.00004 1.91811 A38 1.92650 -0.00001 0.00000 -0.00046 -0.00046 1.92603 A39 1.90660 0.00000 0.00000 -0.00005 -0.00005 1.90655 A40 1.93441 0.00000 0.00000 -0.00008 -0.00008 1.93433 A41 1.92443 0.00001 0.00000 0.00012 0.00012 1.92455 A42 1.85270 0.00001 0.00000 0.00053 0.00053 1.85323 A43 1.89991 0.00004 0.00000 0.00024 0.00024 1.90015 A44 1.90006 0.00001 0.00000 0.00009 0.00009 1.90015 A45 1.85471 -0.00001 0.00000 0.00007 0.00007 1.85478 A46 1.87231 0.00002 0.00000 0.00034 0.00034 1.87265 A47 1.91515 0.00001 0.00000 0.00022 0.00022 1.91536 A48 1.87300 -0.00002 0.00000 -0.00034 -0.00034 1.87265 A49 1.91546 0.00000 0.00000 -0.00010 -0.00010 1.91536 A50 2.02522 -0.00001 0.00000 -0.00017 -0.00017 2.02505 D1 -0.98858 -0.00001 0.00000 -0.00081 -0.00081 -0.98939 D2 -3.12834 -0.00001 0.00000 -0.00073 -0.00073 -3.12907 D3 1.00749 -0.00004 0.00000 -0.00113 -0.00113 1.00636 D4 2.15223 0.00001 0.00000 -0.00015 -0.00015 2.15208 D5 0.01247 0.00001 0.00000 -0.00007 -0.00007 0.01240 D6 -2.13488 -0.00002 0.00000 -0.00047 -0.00047 -2.13535 D7 -0.00110 0.00004 0.00000 0.00110 0.00110 0.00000 D8 -3.14118 -0.00001 0.00000 -0.00054 -0.00054 3.14146 D9 3.14133 0.00002 0.00000 0.00039 0.00039 -3.14146 D10 0.00126 -0.00003 0.00000 -0.00126 -0.00126 0.00000 D11 -3.11142 0.00001 0.00000 0.00045 0.00045 -3.11097 D12 0.93802 0.00000 0.00000 0.00039 0.00039 0.93841 D13 -1.08507 0.00001 0.00000 0.00032 0.00032 -1.08476 D14 -0.95314 0.00001 0.00000 0.00061 0.00061 -0.95253 D15 3.09630 0.00000 0.00000 0.00054 0.00054 3.09684 D16 1.07321 0.00001 0.00000 0.00047 0.00047 1.07368 D17 1.16211 0.00000 0.00000 0.00015 0.00015 1.16226 D18 -1.07164 0.00000 0.00000 0.00009 0.00009 -1.07155 D19 -3.09473 0.00001 0.00000 0.00002 0.00002 -3.09471 D20 -0.95654 0.00000 0.00000 0.00097 0.00097 -0.95556 D21 -3.09539 0.00001 0.00000 0.00140 0.00140 -3.09398 D22 1.15696 0.00000 0.00000 0.00106 0.00106 1.15803 D23 1.07327 0.00001 0.00000 0.00084 0.00084 1.07412 D24 -1.06558 0.00002 0.00000 0.00128 0.00128 -1.06430 D25 -3.09641 0.00001 0.00000 0.00093 0.00093 -3.09548 D26 -3.10917 -0.00002 0.00000 0.00036 0.00036 -3.10880 D27 1.03517 -0.00001 0.00000 0.00080 0.00080 1.03596 D28 -0.99566 -0.00001 0.00000 0.00045 0.00045 -0.99521 D29 0.99049 -0.00005 0.00000 -0.00109 -0.00109 0.98939 D30 -2.15250 -0.00001 0.00000 0.00042 0.00042 -2.15208 D31 3.12995 -0.00002 0.00000 -0.00088 -0.00088 3.12907 D32 -0.01303 0.00002 0.00000 0.00063 0.00063 -0.01240 D33 -1.00544 -0.00002 0.00000 -0.00092 -0.00092 -1.00636 D34 2.13475 0.00002 0.00000 0.00059 0.00059 2.13535 D35 -0.93904 0.00001 0.00000 0.00063 0.00063 -0.93841 D36 3.11054 0.00001 0.00000 0.00043 0.00043 3.11097 D37 1.08429 0.00000 0.00000 0.00047 0.00047 1.08476 D38 -3.09706 -0.00001 0.00000 0.00021 0.00021 -3.09684 D39 0.95251 -0.00001 0.00000 0.00002 0.00002 0.95253 D40 -1.07373 -0.00002 0.00000 0.00005 0.00005 -1.07368 D41 1.07120 0.00001 0.00000 0.00034 0.00034 1.07155 D42 -1.16241 0.00001 0.00000 0.00015 0.00015 -1.16226 D43 3.09453 0.00000 0.00000 0.00018 0.00018 3.09471 D44 3.09279 0.00001 0.00000 0.00120 0.00120 3.09399 D45 -1.15905 0.00000 0.00000 0.00102 0.00102 -1.15802 D46 0.95477 0.00001 0.00000 0.00080 0.00080 0.95556 D47 1.06330 0.00000 0.00000 0.00101 0.00101 1.06430 D48 3.09465 -0.00001 0.00000 0.00083 0.00083 3.09548 D49 -1.07472 0.00000 0.00000 0.00060 0.00060 -1.07412 D50 -1.03722 0.00001 0.00000 0.00126 0.00126 -1.03596 D51 0.99413 0.00000 0.00000 0.00109 0.00109 0.99521 D52 3.10794 0.00001 0.00000 0.00086 0.00086 3.10880 D53 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D54 2.21273 -0.00001 0.00000 -0.00052 -0.00052 2.21221 D55 -2.09617 0.00000 0.00000 -0.00006 -0.00006 -2.09623 D56 -2.21177 0.00000 0.00000 -0.00044 -0.00044 -2.21221 D57 0.00055 -0.00001 0.00000 -0.00055 -0.00055 0.00000 D58 1.97483 0.00000 0.00000 -0.00008 -0.00008 1.97474 D59 2.09641 0.00003 0.00000 -0.00018 -0.00018 2.09623 D60 -1.97446 0.00001 0.00000 -0.00028 -0.00028 -1.97474 D61 -0.00018 0.00002 0.00000 0.00018 0.00018 0.00000 D62 1.81267 0.00002 0.00000 0.00044 0.00044 1.81311 D63 -2.35931 0.00001 0.00000 0.00039 0.00039 -2.35892 D64 -0.26006 -0.00001 0.00000 0.00031 0.00031 -0.25975 D65 -1.81274 0.00000 0.00000 -0.00037 -0.00037 -1.81311 D66 0.26026 -0.00001 0.00000 -0.00051 -0.00051 0.25975 D67 2.35898 0.00001 0.00000 -0.00007 -0.00006 2.35892 D68 0.00100 0.00000 0.00000 -0.00100 -0.00100 0.00000 D69 2.13516 -0.00002 0.00000 -0.00166 -0.00166 2.13351 D70 -2.10176 0.00001 0.00000 -0.00098 -0.00098 -2.10274 D71 -2.13189 -0.00001 0.00000 -0.00161 -0.00161 -2.13351 D72 0.00227 -0.00003 0.00000 -0.00228 -0.00228 0.00000 D73 2.04853 -0.00001 0.00000 -0.00160 -0.00160 2.04694 D74 2.10395 0.00001 0.00000 -0.00121 -0.00121 2.10274 D75 -2.04506 -0.00001 0.00000 -0.00187 -0.00187 -2.04694 D76 0.00120 0.00001 0.00000 -0.00120 -0.00120 0.00000 D77 -0.42716 0.00001 0.00000 0.00073 0.00073 -0.42642 D78 -2.42637 0.00002 0.00000 0.00094 0.00094 -2.42543 D79 1.64267 0.00001 0.00000 0.00078 0.00078 1.64344 D80 0.42704 0.00000 0.00000 -0.00062 -0.00062 0.42642 D81 2.42578 0.00001 0.00000 -0.00036 -0.00036 2.42543 D82 -1.64258 -0.00001 0.00000 -0.00087 -0.00087 -1.64344 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 13:08:38 2018.