Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7040. 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 10-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise2\Good Stuff\B3LYP_ENDO_PRODUCT_PM6.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60033 0.67067 1.46972 C -0.60034 -0.67071 1.4697 C -0.72392 -1.30238 0.09895 C -2.04028 -0.77325 -0.53637 C -2.04028 0.77328 -0.53634 C -0.72391 1.30237 0.09898 H -0.52219 1.30955 2.3347 H -0.52219 -1.30961 2.33467 H -0.70694 -2.40844 0.14459 H -2.15657 -1.16536 -1.56046 H -2.15658 1.16543 -1.56042 H -0.70692 2.40844 0.14466 H -2.90163 1.15586 0.03943 H -2.90164 -1.15586 0.03937 C 0.42769 -0.77933 -0.80262 H 0.40482 -1.23375 -1.81083 C 0.42769 0.77934 -0.80261 H 0.4048 1.23378 -1.81081 O 1.72247 1.15207 -0.2833 O 1.72246 -1.15207 -0.28329 C 2.3254 0. 0.33508 H 3.38832 -0.00001 0.05863 H 2.10693 0. 1.41227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,6) 1.5143 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5143 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5545 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,15) 1.5533 estimate D2E/DX2 ! ! R9 R(4,5) 1.5465 estimate D2E/DX2 ! ! R10 R(4,10) 1.1027 estimate D2E/DX2 ! ! R11 R(4,14) 1.1044 estimate D2E/DX2 ! ! R12 R(5,6) 1.5545 estimate D2E/DX2 ! ! R13 R(5,11) 1.1027 estimate D2E/DX2 ! ! R14 R(5,13) 1.1044 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,17) 1.5533 estimate D2E/DX2 ! ! R17 R(15,16) 1.1061 estimate D2E/DX2 ! ! R18 R(15,17) 1.5587 estimate D2E/DX2 ! ! R19 R(15,20) 1.444 estimate D2E/DX2 ! ! R20 R(17,18) 1.1061 estimate D2E/DX2 ! ! R21 R(17,19) 1.444 estimate D2E/DX2 ! ! R22 R(19,21) 1.4399 estimate D2E/DX2 ! ! R23 R(20,21) 1.4399 estimate D2E/DX2 ! ! R24 R(21,22) 1.0983 estimate D2E/DX2 ! ! R25 R(21,23) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.654 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.3393 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.0067 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6539 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.3394 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.0068 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.2818 estimate D2E/DX2 ! ! A8 A(2,3,9) 112.2189 estimate D2E/DX2 ! ! A9 A(2,3,15) 108.9309 estimate D2E/DX2 ! ! A10 A(4,3,9) 111.7091 estimate D2E/DX2 ! ! A11 A(4,3,15) 106.0215 estimate D2E/DX2 ! ! A12 A(9,3,15) 110.4248 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.9 estimate D2E/DX2 ! ! A14 A(3,4,10) 110.3539 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.2361 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.8301 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.2681 estimate D2E/DX2 ! ! A18 A(10,4,14) 106.1818 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.8999 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.8302 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.268 estimate D2E/DX2 ! ! A22 A(6,5,11) 110.3542 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.2361 estimate D2E/DX2 ! ! A24 A(11,5,13) 106.1817 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.2815 estimate D2E/DX2 ! ! A26 A(1,6,12) 112.2189 estimate D2E/DX2 ! ! A27 A(1,6,17) 108.9313 estimate D2E/DX2 ! ! A28 A(5,6,12) 111.7093 estimate D2E/DX2 ! ! A29 A(5,6,17) 106.0215 estimate D2E/DX2 ! ! A30 A(12,6,17) 110.4247 estimate D2E/DX2 ! ! A31 A(3,15,16) 112.0479 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6781 estimate D2E/DX2 ! ! A33 A(3,15,20) 111.6617 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.2568 estimate D2E/DX2 ! ! A35 A(16,15,20) 103.9054 estimate D2E/DX2 ! ! A36 A(17,15,20) 104.9592 estimate D2E/DX2 ! ! A37 A(6,17,15) 109.6782 estimate D2E/DX2 ! ! A38 A(6,17,18) 112.0475 estimate D2E/DX2 ! ! A39 A(6,17,19) 111.6623 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.2569 estimate D2E/DX2 ! ! A41 A(15,17,19) 104.9591 estimate D2E/DX2 ! ! A42 A(18,17,19) 103.9052 estimate D2E/DX2 ! ! A43 A(17,19,21) 108.8685 estimate D2E/DX2 ! ! A44 A(15,20,21) 108.8685 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2852 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2873 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7349 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2875 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7345 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0432 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9893 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9894 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 57.655 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.2834 estimate D2E/DX2 ! ! D7 D(2,1,6,17) -56.6932 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -122.3549 estimate D2E/DX2 ! ! D9 D(7,1,6,12) 0.7067 estimate D2E/DX2 ! ! D10 D(7,1,6,17) 123.2969 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -57.6546 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.2838 estimate D2E/DX2 ! ! D13 D(1,2,3,15) 56.6937 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 122.3551 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.7065 estimate D2E/DX2 ! ! D16 D(8,2,3,15) -123.2966 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 54.7442 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 177.2686 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -66.3545 estimate D2E/DX2 ! ! D20 D(9,3,4,5) 178.1197 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -59.3559 estimate D2E/DX2 ! ! D22 D(9,3,4,14) 57.021 estimate D2E/DX2 ! ! D23 D(15,3,4,5) -61.5408 estimate D2E/DX2 ! ! D24 D(15,3,4,10) 60.9837 estimate D2E/DX2 ! ! D25 D(15,3,4,14) 177.3606 estimate D2E/DX2 ! ! D26 D(2,3,15,16) 178.2342 estimate D2E/DX2 ! ! D27 D(2,3,15,17) -53.7726 estimate D2E/DX2 ! ! D28 D(2,3,15,20) 62.1407 estimate D2E/DX2 ! ! D29 D(4,3,15,16) -66.6001 estimate D2E/DX2 ! ! D30 D(4,3,15,17) 61.3931 estimate D2E/DX2 ! ! D31 D(4,3,15,20) 177.3064 estimate D2E/DX2 ! ! D32 D(9,3,15,16) 54.5709 estimate D2E/DX2 ! ! D33 D(9,3,15,17) -177.4359 estimate D2E/DX2 ! ! D34 D(9,3,15,20) -61.5226 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 122.2433 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -120.4759 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -122.2417 estimate D2E/DX2 ! ! D39 D(10,4,5,11) 0.0009 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 117.2818 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 120.4774 estimate D2E/DX2 ! ! D42 D(14,4,5,11) -117.28 estimate D2E/DX2 ! ! D43 D(14,4,5,13) 0.0008 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -54.7452 estimate D2E/DX2 ! ! D45 D(4,5,6,12) -178.1205 estimate D2E/DX2 ! ! D46 D(4,5,6,17) 61.5399 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -177.2698 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 59.3549 estimate D2E/DX2 ! ! D49 D(11,5,6,17) -60.9847 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 66.3533 estimate D2E/DX2 ! ! D51 D(13,5,6,12) -57.0221 estimate D2E/DX2 ! ! D52 D(13,5,6,17) -177.3616 estimate D2E/DX2 ! ! D53 D(1,6,17,15) 53.7715 estimate D2E/DX2 ! ! D54 D(1,6,17,18) -178.2354 estimate D2E/DX2 ! ! D55 D(1,6,17,19) -62.142 estimate D2E/DX2 ! ! D56 D(5,6,17,15) -61.3939 estimate D2E/DX2 ! ! D57 D(5,6,17,18) 66.5991 estimate D2E/DX2 ! ! D58 D(5,6,17,19) -177.3075 estimate D2E/DX2 ! ! D59 D(12,6,17,15) 177.4349 estimate D2E/DX2 ! ! D60 D(12,6,17,18) -54.572 estimate D2E/DX2 ! ! D61 D(12,6,17,19) 61.5214 estimate D2E/DX2 ! ! D62 D(3,15,17,6) 0.0007 estimate D2E/DX2 ! ! D63 D(3,15,17,18) -126.7555 estimate D2E/DX2 ! ! D64 D(3,15,17,19) 120.0889 estimate D2E/DX2 ! ! D65 D(16,15,17,6) 126.7572 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0011 estimate D2E/DX2 ! ! D67 D(16,15,17,19) -113.1545 estimate D2E/DX2 ! ! D68 D(20,15,17,6) -120.0869 estimate D2E/DX2 ! ! D69 D(20,15,17,18) 113.157 estimate D2E/DX2 ! ! D70 D(20,15,17,19) 0.0013 estimate D2E/DX2 ! ! D71 D(3,15,20,21) -103.8994 estimate D2E/DX2 ! ! D72 D(16,15,20,21) 135.1413 estimate D2E/DX2 ! ! D73 D(17,15,20,21) 14.8613 estimate D2E/DX2 ! ! D74 D(6,17,19,21) 103.8975 estimate D2E/DX2 ! ! D75 D(15,17,19,21) -14.8635 estimate D2E/DX2 ! ! D76 D(18,17,19,21) -135.1434 estimate D2E/DX2 ! ! D77 D(17,19,21,20) 24.4021 estimate D2E/DX2 ! ! D78 D(17,19,21,22) 138.9312 estimate D2E/DX2 ! ! D79 D(17,19,21,23) -94.1873 estimate D2E/DX2 ! ! D80 D(15,20,21,19) -24.4012 estimate D2E/DX2 ! ! D81 D(15,20,21,22) -138.9302 estimate D2E/DX2 ! ! D82 D(15,20,21,23) 94.1885 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600332 0.670667 1.469716 2 6 0 -0.600336 -0.670706 1.469699 3 6 0 -0.723920 -1.302376 0.098945 4 6 0 -2.040277 -0.773250 -0.536372 5 6 0 -2.040276 0.773276 -0.536343 6 6 0 -0.723909 1.302374 0.098980 7 1 0 -0.522185 1.309551 2.334702 8 1 0 -0.522194 -1.309613 2.334668 9 1 0 -0.706944 -2.408440 0.144594 10 1 0 -2.156568 -1.165364 -1.560463 11 1 0 -2.156583 1.165430 -1.560418 12 1 0 -0.706919 2.408436 0.144659 13 1 0 -2.901628 1.155860 0.039425 14 1 0 -2.901638 -1.155856 0.039369 15 6 0 0.427693 -0.779332 -0.802619 16 1 0 0.404815 -1.233747 -1.810826 17 6 0 0.427693 0.779343 -0.802606 18 1 0 0.404796 1.233776 -1.810805 19 8 0 1.722469 1.152070 -0.283297 20 8 0 1.722457 -1.152071 -0.283286 21 6 0 2.325396 0.000000 0.335077 22 1 0 3.388317 -0.000005 0.058632 23 1 0 2.106930 0.000002 1.412268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405657 1.514347 0.000000 4 C 2.860547 2.471491 1.554477 0.000000 5 C 2.471485 2.860545 2.538644 1.546526 0.000000 6 C 1.514345 2.405657 2.604750 2.538644 1.554478 7 H 1.078184 2.162350 3.444048 3.858203 3.291670 8 H 2.162350 1.078184 2.244817 3.291676 3.858200 9 H 3.353836 2.187919 1.107136 2.217056 3.516357 10 H 3.869737 3.442154 2.196563 1.102742 2.195603 11 H 3.442153 3.869743 3.300920 2.195604 1.102743 12 H 2.187916 3.353835 3.711133 3.516358 2.217060 13 H 2.752655 3.267717 3.284643 2.189734 1.104449 14 H 3.267734 2.752672 2.183454 1.104449 2.189735 15 C 2.884933 2.496412 1.553256 2.482297 2.927860 16 H 3.924165 3.476951 2.219454 2.795490 3.410413 17 C 2.496416 2.884936 2.544123 2.927849 2.482298 18 H 3.476952 3.924162 3.369453 3.410383 2.795477 19 O 2.949611 3.433792 3.486436 4.234284 3.790220 20 O 3.433764 2.949582 2.480615 3.790214 4.234284 21 C 3.208907 3.208913 3.324195 4.518455 4.518453 22 H 4.283723 4.283725 4.313733 5.515575 5.515576 23 H 2.789688 2.789702 3.381526 4.646982 4.646973 6 7 8 9 10 6 C 0.000000 7 H 2.244816 0.000000 8 H 3.444048 2.619164 0.000000 9 H 3.711133 4.319047 2.457230 0.000000 10 H 3.300908 4.895786 4.226586 2.560052 0.000000 11 H 2.196568 4.226581 4.895790 4.216760 2.330794 12 H 1.107135 2.457227 4.319045 4.816876 4.216749 13 H 2.183454 3.309632 4.124125 4.187115 2.915962 14 H 3.284654 4.124146 3.309651 2.529174 1.764846 15 C 2.544124 3.886963 3.320550 2.199683 2.720616 16 H 3.369464 4.951070 4.248555 2.537633 2.574498 17 C 1.553257 3.320556 3.886967 3.513766 3.321842 18 H 2.219450 4.248560 4.951069 4.280805 3.518399 19 O 2.480623 3.452128 4.236996 4.331555 4.695592 20 O 3.486421 4.236964 3.452095 2.768309 4.083894 21 C 3.324181 3.717814 3.717825 3.877106 5.003913 22 H 4.313725 4.710356 4.710362 4.751748 5.892816 23 H 3.381501 3.078644 3.078670 3.914777 5.326596 11 12 13 14 15 11 H 0.000000 12 H 2.560054 0.000000 13 H 1.764846 2.529183 0.000000 14 H 2.915955 4.187130 2.311716 0.000000 15 C 3.321873 3.513765 3.941876 3.454730 0.000000 16 H 3.518453 4.280814 4.479533 3.789712 1.106118 17 C 2.720629 2.199682 3.454730 3.941873 1.558675 18 H 2.574496 2.537632 3.789705 4.479508 2.251570 19 O 4.083903 2.768308 4.635346 5.178127 2.382531 20 O 4.695618 4.331537 5.178113 4.635340 1.443972 21 C 5.003925 3.877081 5.361455 5.361467 2.345845 22 H 5.892833 4.751731 6.395295 6.395303 3.180314 23 H 5.326596 3.914733 5.320372 5.320396 2.886680 16 17 18 19 20 16 H 0.000000 17 C 2.251569 0.000000 18 H 2.467523 1.106119 0.000000 19 O 3.124369 1.443971 2.018965 0.000000 20 O 2.018968 2.382534 3.124390 2.304141 0.000000 21 C 3.132996 2.345842 3.133004 1.439852 1.439853 22 H 3.730721 3.180316 3.730738 2.054079 2.054082 23 H 3.848073 2.886672 3.848072 2.085668 2.085664 21 22 23 21 C 0.000000 22 H 1.098282 0.000000 23 H 1.099121 1.863943 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 -0.600332 0.670667 1.469716 2 6 0 -0.600336 -0.670706 1.469699 3 6 0 -0.723920 -1.302376 0.098945 4 6 0 -2.040277 -0.773250 -0.536372 5 6 0 -2.040276 0.773276 -0.536343 6 6 0 -0.723909 1.302374 0.098980 7 1 0 -0.522185 1.309551 2.334702 8 1 0 -0.522194 -1.309613 2.334668 9 1 0 -0.706944 -2.408440 0.144594 10 1 0 -2.156568 -1.165364 -1.560463 11 1 0 -2.156583 1.165430 -1.560418 12 1 0 -0.706919 2.408436 0.144659 13 1 0 -2.901628 1.155860 0.039425 14 1 0 -2.901638 -1.155856 0.039369 15 6 0 0.427693 -0.779332 -0.802619 16 1 0 0.404815 -1.233747 -1.810826 17 6 0 0.427693 0.779343 -0.802606 18 1 0 0.404796 1.233776 -1.810805 19 8 0 1.722469 1.152070 -0.283297 20 8 0 1.722457 -1.152071 -0.283286 21 6 0 2.325396 0.000000 0.335077 22 1 0 3.388317 -0.000004 0.058632 23 1 0 2.106930 0.000002 1.412268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270209 1.1691443 1.0616795 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4227167790 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580888962 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19460 -10.18919 -10.18900 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49656 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13803 0.13863 0.14090 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23267 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28709 0.30584 0.34319 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53519 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74872 Alpha virt. eigenvalues -- 0.79250 0.80422 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98342 1.01667 Alpha virt. eigenvalues -- 1.06259 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39413 1.39424 1.47812 1.48991 1.50925 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68478 1.70443 Alpha virt. eigenvalues -- 1.70814 1.71074 1.74901 1.75290 1.76033 Alpha virt. eigenvalues -- 1.80425 1.82724 1.83031 1.86331 1.86757 Alpha virt. eigenvalues -- 1.92185 1.95441 1.96255 1.96589 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03323 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10351 2.13538 2.20953 2.22000 2.22766 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29014 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40477 2.43591 2.43875 2.46803 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61450 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77599 2.84217 2.86886 2.89216 2.92713 Alpha virt. eigenvalues -- 2.97418 3.13482 4.00082 4.17352 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42966 4.43200 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947632 0.660054 -0.042522 -0.031480 -0.031766 0.358595 2 C 0.660054 4.947630 0.358595 -0.031766 -0.031480 -0.042523 3 C -0.042522 0.358595 5.078235 0.324317 -0.043305 0.006091 4 C -0.031480 -0.031766 0.324317 5.119568 0.350663 -0.043305 5 C -0.031766 -0.031480 -0.043305 0.350663 5.119569 0.324316 6 C 0.358595 -0.042523 0.006091 -0.043305 0.324316 5.078237 7 H 0.369106 -0.046766 0.005173 -0.000074 0.003128 -0.044144 8 H -0.046766 0.369106 -0.044144 0.003128 -0.000074 0.005173 9 H 0.005950 -0.036216 0.369028 -0.035480 0.005142 0.000119 10 H 0.000989 0.005332 -0.035457 0.360642 -0.033265 0.001162 11 H 0.005332 0.000989 0.001162 -0.033265 0.360642 -0.035456 12 H -0.036216 0.005950 0.000119 0.005142 -0.035479 0.369028 13 H -0.004830 0.002186 0.001584 -0.031501 0.365772 -0.025618 14 H 0.002185 -0.004830 -0.025617 0.365772 -0.031501 0.001584 15 C -0.027357 -0.026567 0.340646 -0.036239 -0.015262 -0.047076 16 H 0.000678 0.005473 -0.057028 0.000328 0.000281 0.002812 17 C -0.026567 -0.027357 -0.047076 -0.015262 -0.036238 0.340646 18 H 0.005473 0.000678 0.002811 0.000281 0.000328 -0.057028 19 O 0.005852 -0.001084 0.000026 0.000216 0.002987 -0.050857 20 O -0.001084 0.005853 -0.050858 0.002987 0.000216 0.000026 21 C -0.000449 -0.000449 -0.000433 -0.000067 -0.000067 -0.000434 22 H 0.000436 0.000436 -0.000393 0.000013 0.000013 -0.000393 23 H 0.001987 0.001987 0.002878 -0.000109 -0.000109 0.002878 7 8 9 10 11 12 1 C 0.369106 -0.046766 0.005950 0.000989 0.005332 -0.036216 2 C -0.046766 0.369106 -0.036216 0.005332 0.000989 0.005950 3 C 0.005173 -0.044144 0.369028 -0.035457 0.001162 0.000119 4 C -0.000074 0.003128 -0.035480 0.360642 -0.033265 0.005142 5 C 0.003128 -0.000074 0.005142 -0.033265 0.360642 -0.035479 6 C -0.044144 0.005173 0.000119 0.001162 -0.035456 0.369028 7 H 0.589128 -0.006060 -0.000128 0.000019 -0.000189 -0.005898 8 H -0.006060 0.589127 -0.005898 -0.000189 0.000019 -0.000128 9 H -0.000128 -0.005898 0.605002 -0.001911 -0.000145 0.000002 10 H 0.000019 -0.000189 -0.001911 0.608066 -0.008949 -0.000145 11 H -0.000189 0.000019 -0.000145 -0.008949 0.608066 -0.001911 12 H -0.005898 -0.000128 0.000002 -0.000145 -0.001911 0.605002 13 H 0.000596 -0.000019 -0.000131 0.004491 -0.037342 -0.002447 14 H -0.000019 0.000595 -0.002447 -0.037342 0.004491 -0.000131 15 C 0.000100 0.002318 -0.035642 -0.004650 0.001407 0.005011 16 H 0.000017 -0.000168 -0.003873 0.005100 -0.000351 -0.000145 17 C 0.002318 0.000100 0.005011 0.001407 -0.004650 -0.035643 18 H -0.000168 0.000017 -0.000145 -0.000351 0.005100 -0.003873 19 O 0.000197 -0.000030 -0.000059 0.000001 0.000057 0.000563 20 O -0.000030 0.000197 0.000563 0.000057 0.000001 -0.000059 21 C -0.000157 -0.000157 -0.000357 -0.000004 -0.000004 -0.000358 22 H -0.000003 -0.000003 -0.000002 0.000000 0.000000 -0.000002 23 H 0.000419 0.000419 0.000106 -0.000003 -0.000003 0.000106 13 14 15 16 17 18 1 C -0.004830 0.002185 -0.027357 0.000678 -0.026567 0.005473 2 C 0.002186 -0.004830 -0.026567 0.005473 -0.027357 0.000678 3 C 0.001584 -0.025617 0.340646 -0.057028 -0.047076 0.002811 4 C -0.031501 0.365772 -0.036239 0.000328 -0.015262 0.000281 5 C 0.365772 -0.031501 -0.015262 0.000281 -0.036238 0.000328 6 C -0.025618 0.001584 -0.047076 0.002812 0.340646 -0.057028 7 H 0.000596 -0.000019 0.000100 0.000017 0.002318 -0.000168 8 H -0.000019 0.000595 0.002318 -0.000168 0.000100 0.000017 9 H -0.000131 -0.002447 -0.035642 -0.003873 0.005011 -0.000145 10 H 0.004491 -0.037342 -0.004650 0.005100 0.001407 -0.000351 11 H -0.037342 0.004491 0.001407 -0.000351 -0.004650 0.005100 12 H -0.002447 -0.000131 0.005011 -0.000145 -0.035643 -0.003873 13 H 0.590344 -0.010915 0.000212 0.000020 0.003857 -0.000217 14 H -0.010915 0.590344 0.003857 -0.000217 0.000212 0.000020 15 C 0.000212 0.003857 4.900740 0.365941 0.324463 -0.032267 16 H 0.000020 -0.000217 0.365941 0.615800 -0.032268 -0.004907 17 C 0.003857 0.000212 0.324463 -0.032268 4.900738 0.365942 18 H -0.000217 0.000020 -0.032267 -0.004907 0.365942 0.615799 19 O -0.000063 0.000001 -0.036115 0.002221 0.239127 -0.042977 20 O 0.000001 -0.000063 0.239126 -0.042977 -0.036114 0.002222 21 C 0.000002 0.000002 -0.054767 0.006336 -0.054767 0.006336 22 H 0.000000 0.000000 0.003501 0.000139 0.003502 0.000139 23 H 0.000002 0.000002 0.000781 -0.000474 0.000780 -0.000474 19 20 21 22 23 1 C 0.005852 -0.001084 -0.000449 0.000436 0.001987 2 C -0.001084 0.005853 -0.000449 0.000436 0.001987 3 C 0.000026 -0.050858 -0.000433 -0.000393 0.002878 4 C 0.000216 0.002987 -0.000067 0.000013 -0.000109 5 C 0.002987 0.000216 -0.000067 0.000013 -0.000109 6 C -0.050857 0.000026 -0.000434 -0.000393 0.002878 7 H 0.000197 -0.000030 -0.000157 -0.000003 0.000419 8 H -0.000030 0.000197 -0.000157 -0.000003 0.000419 9 H -0.000059 0.000563 -0.000357 -0.000002 0.000106 10 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 11 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 12 H 0.000563 -0.000059 -0.000358 -0.000002 0.000106 13 H -0.000063 0.000001 0.000002 0.000000 0.000002 14 H 0.000001 -0.000063 0.000002 0.000000 0.000002 15 C -0.036115 0.239126 -0.054767 0.003501 0.000781 16 H 0.002221 -0.042977 0.006336 0.000139 -0.000474 17 C 0.239127 -0.036114 -0.054767 0.003502 0.000780 18 H -0.042977 0.002222 0.006336 0.000139 -0.000474 19 O 8.276389 -0.048527 0.254598 -0.033404 -0.049125 20 O -0.048527 8.276393 0.254597 -0.033404 -0.049126 21 C 0.254598 0.254597 4.664993 0.363675 0.353340 22 H -0.033404 -0.033404 0.363675 0.608283 -0.058010 23 H -0.049125 -0.049126 0.353340 -0.058010 0.656813 Mulliken charges: 1 1 C -0.115233 2 C -0.115231 3 C -0.143835 4 C -0.274509 5 C -0.274509 6 C -0.143836 7 H 0.133436 8 H 0.133436 9 H 0.131513 10 H 0.134998 11 H 0.134998 12 H 0.131513 13 H 0.144016 14 H 0.144016 15 C 0.127840 16 H 0.137263 17 C 0.127840 18 H 0.137263 19 O -0.519993 20 O -0.519995 21 C 0.208594 22 H 0.145477 23 H 0.134938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018203 2 C 0.018206 3 C -0.012323 4 C 0.004505 5 C 0.004505 6 C -0.012323 15 C 0.265103 17 C 0.265103 19 O -0.519993 20 O -0.519995 21 C 0.489009 Electronic spatial extent (au): = 1341.4526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7065 Y= 0.0000 Z= 0.1967 Tot= 1.7178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1540 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= 2.0701 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1994 YY= -1.7585 ZZ= 2.9579 XY= 0.0000 XZ= 2.0701 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7800 YYY= -0.0001 ZZZ= -1.9854 XYY= -6.9839 XXY= -0.0001 XXZ= 3.5934 XZZ= 5.4076 YZZ= 0.0000 YYZ= 1.8680 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7436 YYYY= -449.8653 ZZZZ= -349.8618 XXXY= -0.0002 XXXZ= 5.3219 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= -2.1404 ZZZY= 0.0000 XXYY= -251.3970 XXZZ= -221.3087 YYZZ= -127.8329 XXYZ= 0.0001 YYXZ= -1.2544 ZZXY= -0.0001 N-N= 6.734227167790D+02 E-N=-2.512064260655D+03 KE= 4.958027134028D+02 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 0.000444508 -0.003019665 -0.006774247 2 6 0.000443398 0.003019632 -0.006775187 3 6 -0.001138446 -0.001543326 -0.004366432 4 6 -0.008725129 -0.008364348 -0.000683122 5 6 -0.008724650 0.008364682 -0.000683364 6 6 -0.001138879 0.001543143 -0.004366639 7 1 0.000525012 -0.000149689 0.007337584 8 1 0.000525038 0.000149372 0.007337729 9 1 0.000212742 0.008753237 -0.001313693 10 1 0.001663458 0.000834111 0.002905155 11 1 0.001663839 -0.000834526 0.002905661 12 1 0.000212310 -0.008752873 -0.001314086 13 1 0.005076323 -0.001274842 -0.003089692 14 1 0.005076511 0.001275203 -0.003089821 15 6 0.013407826 -0.006354502 0.003682469 16 1 -0.006648331 0.005530710 0.005123752 17 6 0.013407938 0.006354268 0.003681168 18 1 -0.006647992 -0.005531076 0.005124014 19 8 0.002092599 -0.012019042 0.005374709 20 8 0.002093069 0.012019580 0.005373686 21 6 -0.020028938 -0.000000383 -0.023119365 22 1 -0.001550935 0.000000025 0.008276605 23 1 0.007758731 0.000000308 -0.001546883 ------------------------------------------------------------------- Cartesian Forces: Max 0.023119365 RMS 0.006489549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013946238 RMS 0.002958383 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 --- 0.00364 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12318 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33779 Eigenvalues --- 0.33873 0.35848 0.36050 0.36215 0.36215 Eigenvalues --- 0.39016 0.39106 0.50956 RFO step: Lambda=-7.61186280D-03 EMin= 3.63939746D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204322 RMS(Int)= 0.00079929 Iteration 2 RMS(Cart)= 0.00077153 RMS(Int)= 0.00031591 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 -0.00474 0.00000 -0.01005 -0.01038 2.52445 R2 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R3 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R4 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R5 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R6 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R7 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R8 2.93523 -0.00281 0.00000 -0.01013 -0.01002 2.92521 R9 2.92251 0.00292 0.00000 0.01426 0.01425 2.93676 R10 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R11 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R12 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R13 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R14 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R15 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R16 2.93523 -0.00281 0.00000 -0.01013 -0.01002 2.92521 R17 2.09026 -0.00680 0.00000 -0.02015 -0.02015 2.07011 R18 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92934 R19 2.72871 -0.00601 0.00000 -0.01529 -0.01533 2.71338 R20 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R21 2.72871 -0.00601 0.00000 -0.01529 -0.01533 2.71338 R22 2.72093 -0.01395 0.00000 -0.03394 -0.03380 2.68713 R23 2.72093 -0.01395 0.00000 -0.03394 -0.03380 2.68713 R24 2.07545 -0.00358 0.00000 -0.01035 -0.01035 2.06510 R25 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 A1 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A2 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A3 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A4 2.00109 -0.00009 0.00000 -0.00594 -0.00591 1.99518 A5 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A6 2.07706 0.00461 0.00000 0.03019 0.03017 2.10723 A7 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A8 1.95859 0.00058 0.00000 0.00291 0.00282 1.96141 A9 1.90120 -0.00118 0.00000 0.00102 0.00108 1.90229 A10 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A11 1.85042 0.00147 0.00000 0.00688 0.00677 1.85719 A12 1.92728 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A13 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A14 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A15 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A16 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A17 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A18 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A19 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A20 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A21 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A22 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A23 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A24 1.85322 -0.00006 0.00000 0.00517 0.00512 1.85834 A25 1.87241 0.00144 0.00000 0.01370 0.01370 1.88612 A26 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A27 1.90121 -0.00118 0.00000 0.00101 0.00108 1.90229 A28 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A29 1.85042 0.00147 0.00000 0.00688 0.00677 1.85719 A30 1.92727 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A31 1.95560 -0.00292 0.00000 -0.03974 -0.04118 1.91442 A32 1.91424 0.00012 0.00000 -0.00346 -0.00357 1.91067 A33 1.94886 0.00294 0.00000 0.03685 0.03675 1.98561 A34 1.99416 -0.00023 0.00000 -0.02972 -0.03104 1.96312 A35 1.81349 0.00193 0.00000 0.04132 0.04210 1.85560 A36 1.83188 -0.00147 0.00000 0.00240 0.00215 1.83404 A37 1.91425 0.00012 0.00000 -0.00346 -0.00357 1.91067 A38 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A39 1.94887 0.00294 0.00000 0.03685 0.03674 1.98562 A40 1.99416 -0.00023 0.00000 -0.02972 -0.03104 1.96312 A41 1.83188 -0.00147 0.00000 0.00240 0.00216 1.83404 A42 1.81349 0.00193 0.00000 0.04132 0.04210 1.85559 A43 1.90011 -0.00070 0.00000 -0.01052 -0.01029 1.88983 A44 1.90011 -0.00070 0.00000 -0.01052 -0.01029 1.88983 A45 1.85503 0.00453 0.00000 0.02619 0.02586 1.88089 A46 1.87252 0.00105 0.00000 0.01728 0.01661 1.88913 A47 1.91524 0.00088 0.00000 0.00913 0.00885 1.92409 A48 1.87252 0.00105 0.00000 0.01728 0.01661 1.88913 A49 1.91523 0.00088 0.00000 0.00913 0.00886 1.92408 A50 2.02534 -0.00739 0.00000 -0.07087 -0.07085 1.95449 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14141 -0.00007 0.00000 0.00234 0.00226 -3.13952 D3 -3.14141 0.00007 0.00000 -0.00233 -0.00225 3.13953 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00627 0.00105 0.00000 0.00763 0.00768 1.01395 D6 -3.12909 0.00028 0.00000 0.00530 0.00538 -3.12371 D7 -0.98948 -0.00082 0.00000 -0.00799 -0.00802 -0.99750 D8 -2.13550 0.00098 0.00000 0.00978 0.00983 -2.12567 D9 0.01233 0.00022 0.00000 0.00745 0.00752 0.01986 D10 2.15194 -0.00089 0.00000 -0.00584 -0.00587 2.14607 D11 -1.00626 -0.00105 0.00000 -0.00764 -0.00769 -1.01395 D12 3.12909 -0.00028 0.00000 -0.00531 -0.00539 3.12371 D13 0.98949 0.00082 0.00000 0.00798 0.00801 0.99750 D14 2.13550 -0.00098 0.00000 -0.00978 -0.00983 2.12567 D15 -0.01233 -0.00022 0.00000 -0.00745 -0.00753 -0.01986 D16 -2.15193 0.00089 0.00000 0.00584 0.00587 -2.14606 D17 0.95547 0.00018 0.00000 0.00517 0.00522 0.96068 D18 3.09392 -0.00029 0.00000 -0.00642 -0.00624 3.08768 D19 -1.15810 -0.00044 0.00000 -0.00525 -0.00512 -1.16322 D20 3.10877 0.00081 0.00000 0.01124 0.01112 3.11989 D21 -1.03596 0.00034 0.00000 -0.00034 -0.00034 -1.03630 D22 0.99520 0.00019 0.00000 0.00083 0.00078 0.99599 D23 -1.07409 0.00014 0.00000 -0.00585 -0.00608 -1.08017 D24 1.06437 -0.00033 0.00000 -0.01744 -0.01753 1.04683 D25 3.09553 -0.00048 0.00000 -0.01626 -0.01641 3.07911 D26 3.11077 0.00161 0.00000 0.06356 0.06291 -3.10951 D27 -0.93851 -0.00086 0.00000 -0.00919 -0.00915 -0.94766 D28 1.08456 -0.00085 0.00000 0.01338 0.01352 1.09808 D29 -1.16239 0.00346 0.00000 0.08347 0.08292 -1.07947 D30 1.07151 0.00100 0.00000 0.01072 0.01087 1.08238 D31 3.09458 0.00101 0.00000 0.03329 0.03354 3.12812 D32 0.95244 0.00202 0.00000 0.06751 0.06693 1.01937 D33 -3.09684 -0.00044 0.00000 -0.00524 -0.00513 -3.10197 D34 -1.07377 -0.00043 0.00000 0.01733 0.01754 -1.05623 D35 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D36 2.13355 -0.00110 0.00000 -0.01923 -0.01922 2.11432 D37 -2.10270 -0.00001 0.00000 -0.00347 -0.00341 -2.10611 D38 -2.13352 0.00110 0.00000 0.01923 0.01922 -2.11430 D39 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D40 2.04695 0.00109 0.00000 0.01576 0.01581 2.06276 D41 2.10273 0.00001 0.00000 0.00347 0.00341 2.10614 D42 -2.04692 -0.00109 0.00000 -0.01576 -0.01581 -2.06273 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D44 -0.95548 -0.00018 0.00000 -0.00516 -0.00521 -0.96070 D45 -3.10879 -0.00081 0.00000 -0.01124 -0.01111 -3.11990 D46 1.07407 -0.00014 0.00000 0.00585 0.00608 1.08015 D47 -3.09394 0.00029 0.00000 0.00642 0.00624 -3.08770 D48 1.03594 -0.00034 0.00000 0.00034 0.00034 1.03628 D49 -1.06438 0.00033 0.00000 0.01744 0.01754 -1.04685 D50 1.15808 0.00044 0.00000 0.00525 0.00512 1.16321 D51 -0.99522 -0.00019 0.00000 -0.00083 -0.00078 -0.99600 D52 -3.09554 0.00048 0.00000 0.01627 0.01641 -3.07913 D53 0.93849 0.00086 0.00000 0.00919 0.00915 0.94764 D54 -3.11079 -0.00161 0.00000 -0.06356 -0.06291 3.10948 D55 -1.08458 0.00085 0.00000 -0.01339 -0.01352 -1.09810 D56 -1.07153 -0.00100 0.00000 -0.01072 -0.01087 -1.08240 D57 1.16237 -0.00346 0.00000 -0.08347 -0.08292 1.07945 D58 -3.09460 -0.00101 0.00000 -0.03330 -0.03354 -3.12814 D59 3.09682 0.00044 0.00000 0.00524 0.00513 3.10195 D60 -0.95246 -0.00202 0.00000 -0.06750 -0.06693 -1.01939 D61 1.07375 0.00043 0.00000 -0.01733 -0.01754 1.05621 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D63 -2.21230 0.00402 0.00000 0.07969 0.07934 -2.13296 D64 2.09595 0.00270 0.00000 0.04308 0.04295 2.13890 D65 2.21233 -0.00402 0.00000 -0.07969 -0.07934 2.13299 D66 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D67 -1.97492 -0.00132 0.00000 -0.03661 -0.03639 -2.01131 D68 -2.09591 -0.00270 0.00000 -0.04309 -0.04295 -2.13887 D69 1.97496 0.00132 0.00000 0.03660 0.03639 2.01135 D70 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D71 -1.81339 -0.00154 0.00000 -0.03116 -0.03127 -1.84465 D72 2.35866 -0.00077 0.00000 -0.02824 -0.02901 2.32965 D73 0.25938 -0.00073 0.00000 -0.01460 -0.01433 0.24505 D74 1.81335 0.00154 0.00000 0.03116 0.03127 1.84462 D75 -0.25942 0.00073 0.00000 0.01460 0.01433 -0.24508 D76 -2.35870 0.00077 0.00000 0.02825 0.02901 -2.32968 D77 0.42590 0.00030 0.00000 -0.01733 -0.01716 0.40874 D78 2.42481 0.00415 0.00000 0.02292 0.02333 2.44814 D79 -1.64388 -0.00379 0.00000 -0.04785 -0.04802 -1.69189 D80 -0.42588 -0.00030 0.00000 0.01732 0.01716 -0.40872 D81 -2.42479 -0.00415 0.00000 -0.02293 -0.02333 -2.44812 D82 1.64390 0.00379 0.00000 0.04785 0.04801 1.69191 Item Value Threshold Converged? Maximum Force 0.013946 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178868 0.001800 NO RMS Displacement 0.032081 0.001200 NO Predicted change in Energy=-4.146788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621959 0.667919 1.485451 2 6 0 -0.621967 -0.667962 1.485433 3 6 0 -0.729514 -1.291111 0.110448 4 6 0 -2.041666 -0.777019 -0.551363 5 6 0 -2.041663 0.777045 -0.551334 6 6 0 -0.729503 1.291107 0.110482 7 1 0 -0.554346 1.290323 2.373483 8 1 0 -0.554361 -1.290390 2.373449 9 1 0 -0.708623 -2.383651 0.145758 10 1 0 -2.119892 -1.169475 -1.573658 11 1 0 -2.119902 1.169540 -1.573613 12 1 0 -0.708599 2.383646 0.145822 13 1 0 -2.903218 1.169710 -0.001117 14 1 0 -2.903229 -1.169701 -0.001173 15 6 0 0.435122 -0.775064 -0.769033 16 1 0 0.349574 -1.193887 -1.777643 17 6 0 0.435121 0.775073 -0.769021 18 1 0 0.349556 1.193912 -1.777623 19 8 0 1.734634 1.148696 -0.285952 20 8 0 1.734626 -1.148695 -0.285943 21 6 0 2.343610 0.000002 0.289930 22 1 0 3.401475 -0.000001 0.015806 23 1 0 2.201583 0.000005 1.375112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335881 0.000000 3 C 2.395830 1.513429 0.000000 4 C 2.872634 2.485151 1.556928 0.000000 5 C 2.485148 2.872630 2.537116 1.554064 0.000000 6 C 1.513429 2.395830 2.582217 2.537116 1.556929 7 H 1.086536 2.151299 3.437414 3.878241 3.321164 8 H 2.151299 1.086536 2.269770 3.321167 3.878236 9 H 3.333822 2.178492 1.093310 2.200965 3.500419 10 H 3.870138 3.442867 2.187272 1.097829 2.200047 11 H 3.442867 3.870141 3.289991 2.200048 1.097829 12 H 2.178493 3.333823 3.674986 3.500419 2.200966 13 H 2.768722 3.284961 3.285281 2.198817 1.095080 14 H 3.284980 2.768736 2.179963 1.095080 2.198817 15 C 2.877902 2.492293 1.547956 2.486335 2.931024 16 H 3.880461 3.445019 2.176872 2.719479 3.332630 17 C 2.492297 2.877908 2.529616 2.931013 2.486333 18 H 3.445020 3.880460 3.302203 3.332600 2.719466 19 O 2.987063 3.462892 3.490246 4.247265 3.803810 20 O 3.462862 2.987040 2.499879 3.803810 4.247266 21 C 3.266494 3.266504 3.338154 4.532348 4.532344 22 H 4.335204 4.335212 4.329087 5.527497 5.527495 23 H 2.903562 2.903582 3.443499 4.724430 4.724418 6 7 8 9 10 6 C 0.000000 7 H 2.269770 0.000000 8 H 3.437415 2.580714 0.000000 9 H 3.674986 4.299378 2.486287 0.000000 10 H 3.289981 4.907288 4.247960 2.534225 0.000000 11 H 2.187274 4.247956 4.907289 4.192030 2.339015 12 H 1.093310 2.486288 4.299379 4.767297 4.192020 13 H 2.179961 3.342226 4.148227 4.179018 2.925452 14 H 3.285290 4.148249 3.342242 2.512282 1.756795 15 C 2.529616 3.888481 3.334641 2.175441 2.707596 16 H 3.302214 4.921405 4.249468 2.496956 2.477996 17 C 1.547955 3.334646 3.888488 3.481740 3.310106 18 H 2.176869 4.249473 4.921405 4.197392 3.424234 19 O 2.499882 3.511707 4.273296 4.316637 4.678619 20 O 3.490231 4.273260 3.511681 2.771452 4.063982 21 C 3.338139 3.795296 3.795312 3.875398 4.976292 22 H 4.329076 4.782478 4.782491 4.753060 5.863409 23 H 3.443471 3.202625 3.202659 3.957578 5.360791 11 12 13 14 15 11 H 0.000000 12 H 2.534223 0.000000 13 H 1.756795 2.512287 0.000000 14 H 2.925444 4.179029 2.339411 0.000000 15 C 3.310133 3.481739 3.939080 3.448178 0.000000 16 H 3.424285 4.197403 4.395826 3.706367 1.095457 17 C 2.707604 2.175440 3.448177 3.939077 1.550138 18 H 2.477991 2.496958 3.706359 4.395800 2.213921 19 O 4.063983 2.771447 4.646638 5.192865 2.371277 20 O 4.678642 4.316619 5.192852 4.646637 1.435857 21 C 4.976299 3.875372 5.383505 5.383518 2.316130 22 H 5.863420 4.753040 6.412306 6.412315 3.164798 23 H 5.360787 3.957532 5.414906 5.414932 2.884177 16 17 18 19 20 16 H 0.000000 17 C 2.213920 0.000000 18 H 2.387799 1.095457 0.000000 19 O 3.103422 1.435856 2.036067 0.000000 20 O 2.036070 2.371278 3.103439 2.297391 0.000000 21 C 3.110693 2.316127 3.110700 1.421967 1.421969 22 H 3.735763 3.164799 3.735777 2.046686 2.046689 23 H 3.846451 2.884169 3.846448 2.072841 2.072840 21 22 23 21 C 0.000000 22 H 1.092805 0.000000 23 H 1.094437 1.813134 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 -0.631360 0.667918 1.479346 2 6 0 -0.631369 -0.667963 1.479326 3 6 0 -0.730749 -1.291110 0.103725 4 6 0 -2.038946 -0.777016 -0.565866 5 6 0 -2.038943 0.777048 -0.565835 6 6 0 -0.730735 1.291107 0.103764 7 1 0 -0.569020 1.290321 2.367765 8 1 0 -0.569037 -1.290393 2.367727 9 1 0 -0.710068 -2.383650 0.139158 10 1 0 -2.111101 -1.169471 -1.588608 11 1 0 -2.111109 1.169544 -1.588560 12 1 0 -0.710041 2.383646 0.139228 13 1 0 -2.903750 1.169712 -0.020743 14 1 0 -2.903763 -1.169699 -0.020802 15 6 0 0.439090 -0.775063 -0.768823 16 1 0 0.359533 -1.193885 -1.777924 17 6 0 0.439091 0.775074 -0.768809 18 1 0 0.359517 1.193915 -1.777901 19 8 0 1.735712 1.148695 -0.278031 20 8 0 1.735702 -1.148695 -0.278025 21 6 0 2.341256 -0.000001 0.301457 22 1 0 3.400731 -0.000004 0.033620 23 1 0 2.192788 0.000002 1.385776 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391881 1.1590138 1.0566848 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1480667560 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_ENDO_PRODUCT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000001 0.003122 0.000000 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585294457 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052297 0.003884541 -0.001275897 2 6 0.000052185 -0.003884440 -0.001276267 3 6 -0.000114259 -0.000417205 0.000885792 4 6 -0.000730874 -0.001048639 -0.000625273 5 6 -0.000730805 0.001048711 -0.000625090 6 6 -0.000114382 0.000417156 0.000885680 7 1 0.000087118 -0.001079432 0.000857492 8 1 0.000087140 0.001079423 0.000857570 9 1 -0.000084508 -0.000379999 -0.000025552 10 1 0.000553667 0.000228996 0.000030893 11 1 0.000553804 -0.000229014 0.000030914 12 1 -0.000084613 0.000380016 -0.000025496 13 1 0.000692957 -0.000213439 0.000187203 14 1 0.000693038 0.000213399 0.000187269 15 6 0.005340303 -0.002322891 0.001614683 16 1 -0.001180811 0.000409168 -0.000775055 17 6 0.005340291 0.002322919 0.001614280 18 1 -0.001180735 -0.000409310 -0.000775051 19 8 -0.003076081 -0.005434183 0.001063235 20 8 -0.003075907 0.005434545 0.001062866 21 6 -0.007296342 -0.000000217 -0.008430722 22 1 0.002176875 -0.000000110 0.002023266 23 1 0.002039643 0.000000004 0.002533257 ------------------------------------------------------------------- Cartesian Forces: Max 0.008430722 RMS 0.002241683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005066414 RMS 0.000916443 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3727D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08345 Eigenvalues --- 0.08369 0.08823 0.09278 0.09752 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24218 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30104 0.32000 0.32905 0.32976 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38990 0.39050 0.51772 RFO step: Lambda=-5.08784110D-04 EMin= 3.65911463D-03 Quartic linear search produced a step of 0.16918. Iteration 1 RMS(Cart)= 0.00719056 RMS(Int)= 0.00008114 Iteration 2 RMS(Cart)= 0.00004980 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52445 0.00257 -0.00176 0.00620 0.00438 2.52883 R2 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R3 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R4 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R5 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R6 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R7 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R8 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R9 2.93676 0.00115 0.00241 0.00265 0.00506 2.94182 R10 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R11 2.06940 -0.00053 -0.00300 -0.00001 -0.00300 2.06640 R12 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R13 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R14 2.06940 -0.00053 -0.00300 -0.00001 -0.00300 2.06640 R15 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R16 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R17 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R18 2.92934 0.00011 -0.00273 0.00526 0.00253 2.93187 R19 2.71338 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 R20 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R21 2.71338 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 R22 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R23 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R24 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R25 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 A1 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A2 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A3 2.10723 0.00143 0.00511 0.00592 0.01102 2.11826 A4 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A5 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A6 2.10723 0.00143 0.00511 0.00592 0.01102 2.11826 A7 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A8 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A9 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A10 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A11 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A12 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A13 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A14 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A15 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A16 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A17 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A18 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A19 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A20 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A21 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A22 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A23 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A24 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A25 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A26 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A27 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A28 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A29 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85040 A30 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A31 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90744 A32 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A33 1.98561 0.00004 0.00622 -0.00610 0.00010 1.98572 A34 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A35 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A36 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91442 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A39 1.98562 0.00004 0.00622 -0.00610 0.00010 1.98572 A40 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 A41 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83174 A42 1.85559 0.00078 0.00712 0.00761 0.01488 1.87048 A43 1.88983 0.00050 -0.00174 0.00341 0.00172 1.89155 A44 1.88983 0.00050 -0.00174 0.00341 0.00172 1.89155 A45 1.88089 0.00036 0.00438 -0.00001 0.00428 1.88517 A46 1.88913 0.00061 0.00281 0.00615 0.00878 1.89791 A47 1.92409 0.00046 0.00150 0.00396 0.00537 1.92945 A48 1.88913 0.00061 0.00281 0.00615 0.00878 1.89791 A49 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A50 1.95449 -0.00240 -0.01199 -0.01947 -0.03143 1.92305 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13952 -0.00002 0.00038 -0.00108 -0.00070 -3.14023 D3 3.13953 0.00002 -0.00038 0.00107 0.00070 3.14023 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.01395 -0.00042 0.00130 -0.00602 -0.00471 1.00924 D6 -3.12371 0.00002 0.00091 -0.00188 -0.00095 -3.12466 D7 -0.99750 0.00044 -0.00136 0.00401 0.00265 -0.99485 D8 -2.12567 -0.00044 0.00166 -0.00703 -0.00537 -2.13103 D9 0.01986 0.00001 0.00127 -0.00289 -0.00161 0.01825 D10 2.14607 0.00042 -0.00099 0.00300 0.00200 2.14807 D11 -1.01395 0.00042 -0.00130 0.00602 0.00472 -1.00924 D12 3.12371 -0.00003 -0.00091 0.00189 0.00096 3.12466 D13 0.99750 -0.00044 0.00135 -0.00401 -0.00265 0.99485 D14 2.12567 0.00044 -0.00166 0.00703 0.00536 2.13103 D15 -0.01986 -0.00001 -0.00127 0.00289 0.00160 -0.01825 D16 -2.14606 -0.00042 0.00099 -0.00300 -0.00200 -2.14807 D17 0.96068 -0.00027 0.00088 -0.00560 -0.00471 0.95597 D18 3.08768 -0.00032 -0.00106 -0.00673 -0.00776 3.07992 D19 -1.16322 -0.00021 -0.00087 -0.00399 -0.00483 -1.16805 D20 3.11989 0.00004 0.00188 -0.00092 0.00094 3.12083 D21 -1.03630 -0.00001 -0.00006 -0.00205 -0.00211 -1.03841 D22 0.99599 0.00011 0.00013 0.00069 0.00081 0.99680 D23 -1.08017 0.00006 -0.00103 0.00017 -0.00090 -1.08106 D24 1.04683 0.00000 -0.00297 -0.00096 -0.00394 1.04289 D25 3.07911 0.00012 -0.00278 0.00178 -0.00102 3.07809 D26 -3.10951 0.00043 0.01064 0.00462 0.01514 -3.09436 D27 -0.94766 0.00020 -0.00155 0.00414 0.00260 -0.94505 D28 1.09808 -0.00033 0.00229 -0.00126 0.00104 1.09912 D29 -1.07947 0.00031 0.01403 -0.00010 0.01383 -1.06564 D30 1.08238 0.00008 0.00184 -0.00058 0.00129 1.08367 D31 3.12812 -0.00045 0.00567 -0.00599 -0.00028 3.12784 D32 1.01937 0.00024 0.01132 -0.00040 0.01082 1.03018 D33 -3.10197 0.00000 -0.00087 -0.00088 -0.00172 -3.10369 D34 -1.05623 -0.00053 0.00297 -0.00629 -0.00329 -1.05952 D35 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D36 2.11432 -0.00015 -0.00325 -0.00144 -0.00469 2.10964 D37 -2.10611 0.00021 -0.00058 0.00319 0.00263 -2.10348 D38 -2.11430 0.00015 0.00325 0.00143 0.00468 -2.10962 D39 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D40 2.06276 0.00036 0.00267 0.00463 0.00731 2.07007 D41 2.10614 -0.00021 0.00058 -0.00320 -0.00264 2.10350 D42 -2.06273 -0.00036 -0.00268 -0.00463 -0.00732 -2.07005 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D44 -0.96070 0.00027 -0.00088 0.00560 0.00471 -0.95599 D45 -3.11990 -0.00004 -0.00188 0.00092 -0.00093 -3.12084 D46 1.08015 -0.00006 0.00103 -0.00017 0.00090 1.08105 D47 -3.08770 0.00032 0.00106 0.00673 0.00776 -3.07994 D48 1.03628 0.00001 0.00006 0.00205 0.00212 1.03840 D49 -1.04685 0.00000 0.00297 0.00097 0.00395 -1.04290 D50 1.16321 0.00021 0.00087 0.00399 0.00484 1.16804 D51 -0.99600 -0.00011 -0.00013 -0.00069 -0.00081 -0.99681 D52 -3.07913 -0.00012 0.00278 -0.00178 0.00102 -3.07810 D53 0.94764 -0.00020 0.00155 -0.00413 -0.00260 0.94504 D54 3.10948 -0.00043 -0.01064 -0.00462 -0.01514 3.09435 D55 -1.09810 0.00033 -0.00229 0.00127 -0.00103 -1.09913 D56 -1.08240 -0.00008 -0.00184 0.00059 -0.00128 -1.08368 D57 1.07945 -0.00031 -0.01403 0.00011 -0.01382 1.06563 D58 -3.12814 0.00045 -0.00567 0.00600 0.00028 -3.12786 D59 3.10195 0.00000 0.00087 0.00089 0.00173 3.10368 D60 -1.01939 -0.00024 -0.01132 0.00041 -0.01081 -1.03020 D61 1.05621 0.00053 -0.00297 0.00630 0.00330 1.05951 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D63 -2.13296 0.00033 0.01342 -0.00086 0.01250 -2.12046 D64 2.13890 -0.00013 0.00727 -0.00748 -0.00023 2.13867 D65 2.13299 -0.00033 -0.01342 0.00085 -0.01251 2.12048 D66 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 -2.01131 -0.00046 -0.00616 -0.00662 -0.01273 -2.02404 D68 -2.13887 0.00013 -0.00727 0.00746 0.00022 -2.13865 D69 2.01135 0.00046 0.00616 0.00661 0.01272 2.02407 D70 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 -1.84465 -0.00018 -0.00529 0.00019 -0.00511 -1.84976 D72 2.32965 -0.00029 -0.00491 -0.00169 -0.00675 2.32290 D73 0.24505 -0.00013 -0.00242 -0.00192 -0.00429 0.24076 D74 1.84462 0.00018 0.00529 -0.00018 0.00512 1.84974 D75 -0.24508 0.00013 0.00242 0.00193 0.00430 -0.24078 D76 -2.32968 0.00029 0.00491 0.00170 0.00676 -2.32293 D77 0.40874 -0.00004 -0.00290 -0.00303 -0.00592 0.40282 D78 2.44814 0.00119 0.00395 0.00743 0.01150 2.45963 D79 -1.69189 -0.00109 -0.00812 -0.01017 -0.01835 -1.71025 D80 -0.40872 0.00004 0.00290 0.00303 0.00592 -0.40281 D81 -2.44812 -0.00119 -0.00395 -0.00744 -0.01150 -2.45962 D82 1.69191 0.00109 0.00812 0.01017 0.01835 1.71026 Item Value Threshold Converged? Maximum Force 0.005066 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029418 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.565681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621741 0.669080 1.486693 2 6 0 -0.621747 -0.669118 1.486676 3 6 0 -0.729154 -1.294302 0.113766 4 6 0 -2.036989 -0.778359 -0.554782 5 6 0 -2.036987 0.778384 -0.554756 6 6 0 -0.729145 1.294301 0.113800 7 1 0 -0.552841 1.280409 2.383128 8 1 0 -0.552850 -1.280472 2.383094 9 1 0 -0.709366 -2.386724 0.147648 10 1 0 -2.104880 -1.169412 -1.577717 11 1 0 -2.104886 1.169471 -1.577677 12 1 0 -0.709349 2.386721 0.147710 13 1 0 -2.898432 1.171674 -0.007986 14 1 0 -2.898441 -1.171665 -0.008034 15 6 0 0.433470 -0.775732 -0.765948 16 1 0 0.334006 -1.187316 -1.776830 17 6 0 0.433471 0.775745 -0.765933 18 1 0 0.333996 1.187348 -1.776806 19 8 0 1.726571 1.144032 -0.286322 20 8 0 1.726564 -1.144030 -0.286326 21 6 0 2.334351 -0.000002 0.280380 22 1 0 3.397822 -0.000004 0.017972 23 1 0 2.213414 -0.000004 1.371949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338198 0.000000 3 C 2.398194 1.512373 0.000000 4 C 2.875000 2.486442 1.556787 0.000000 5 C 2.486440 2.874997 2.540350 1.556743 0.000000 6 C 1.512373 2.398194 2.588603 2.540350 1.556788 7 H 1.087228 2.146866 3.436601 3.882336 3.329546 8 H 2.146866 1.087228 2.276208 3.329550 3.882333 9 H 3.337463 2.179643 1.093126 2.200643 3.503407 10 H 3.869155 3.441000 2.183881 1.097236 2.201128 11 H 3.440999 3.869156 3.289954 2.201128 1.097236 12 H 2.179643 3.337463 3.681234 3.503407 2.200644 13 H 2.769474 3.287222 3.286583 2.200840 1.093491 14 H 3.287235 2.769485 2.176162 1.093491 2.200841 15 C 2.876690 2.489811 1.547420 2.479469 2.926266 16 H 3.874305 3.439834 2.171661 2.698567 3.313464 17 C 2.489815 2.876693 2.531929 2.926260 2.479469 18 H 3.439835 3.874304 3.295928 3.313445 2.698559 19 O 2.980559 3.456245 3.483695 4.234624 3.790795 20 O 3.456226 2.980543 2.492630 3.790793 4.234624 21 C 3.262107 3.262112 3.329870 4.517958 4.517956 22 H 4.331478 4.331482 4.326235 5.520059 5.520059 23 H 2.915295 2.915306 3.452091 4.731179 4.731172 6 7 8 9 10 6 C 0.000000 7 H 2.276208 0.000000 8 H 3.436601 2.560881 0.000000 9 H 3.681234 4.297643 2.499102 0.000000 10 H 3.289948 4.909047 4.255485 2.531046 0.000000 11 H 2.183882 4.255482 4.909047 4.191748 2.338883 12 H 1.093126 2.499102 4.297643 4.773446 4.191741 13 H 2.176161 3.351276 4.151149 4.180721 2.928218 14 H 3.286590 4.151164 3.351287 2.508516 1.758877 15 C 2.531929 3.888085 3.338271 2.176242 2.693914 16 H 3.295936 4.917460 4.254428 2.496161 2.447066 17 C 1.547420 3.338275 3.888088 3.484526 3.299372 18 H 2.171659 4.254432 4.917459 4.191196 3.397363 19 O 2.492634 3.512873 4.266118 4.311422 4.658298 20 O 3.483685 4.266096 3.512855 2.768822 4.043302 21 C 3.329861 3.794321 3.794330 3.870177 4.952455 22 H 4.326230 4.779242 4.779248 4.752077 5.847517 23 H 3.452074 3.211558 3.211578 3.967113 5.358703 11 12 13 14 15 11 H 0.000000 12 H 2.531044 0.000000 13 H 1.758877 2.508519 0.000000 14 H 2.928213 4.180729 2.343339 0.000000 15 C 3.299389 3.484525 3.932997 3.439888 0.000000 16 H 3.397396 4.191203 4.375191 3.684779 1.095982 17 C 2.693920 2.176242 3.439887 3.932996 1.551477 18 H 2.447063 2.496163 3.684775 4.375174 2.210297 19 O 4.043304 2.768821 4.633453 5.179829 2.363820 20 O 4.658313 4.311411 5.179821 4.633452 1.427505 21 C 4.952460 3.870162 5.370102 5.370110 2.304323 22 H 5.847526 4.752067 6.404398 6.404404 3.162857 23 H 5.358701 3.967085 5.422916 5.422933 2.888002 16 17 18 19 20 16 H 0.000000 17 C 2.210297 0.000000 18 H 2.374664 1.095982 0.000000 19 O 3.097746 1.427505 2.040266 0.000000 20 O 2.040268 2.363820 3.097757 2.288062 0.000000 21 C 3.105351 2.304322 3.105356 1.413987 1.413988 22 H 3.744060 3.162857 3.744070 2.048046 2.048047 23 H 3.854437 2.887996 3.854436 2.072606 2.072605 21 22 23 21 C 0.000000 22 H 1.095367 0.000000 23 H 1.098247 1.798909 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 -0.629707 0.669085 1.480701 2 6 0 -0.629712 -0.669113 1.480689 3 6 0 -0.728910 -1.294302 0.107164 4 6 0 -2.032726 -0.778362 -0.569192 5 6 0 -2.032724 0.778381 -0.569172 6 6 0 -0.728902 1.294301 0.107188 7 1 0 -0.566167 1.280418 2.377529 8 1 0 -0.566176 -1.280463 2.377505 9 1 0 -0.709325 -2.386724 0.141168 10 1 0 -2.094500 -1.169419 -1.592513 11 1 0 -2.094507 1.169464 -1.592482 12 1 0 -0.709309 2.386722 0.141211 13 1 0 -2.897422 1.171673 -0.027563 14 1 0 -2.897430 -1.171666 -0.027602 15 6 0 0.438952 -0.775735 -0.765586 16 1 0 0.345533 -1.187323 -1.777043 17 6 0 0.438952 0.775742 -0.765578 18 1 0 0.345522 1.187341 -1.777029 19 8 0 1.729162 1.144031 -0.278247 20 8 0 1.729155 -1.144031 -0.278242 21 6 0 2.333543 0.000000 0.292083 22 1 0 3.398564 -0.000003 0.036037 23 1 0 2.206084 0.000001 1.382909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387969 1.1642228 1.0614588 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1335887709 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_ENDO_PRODUCT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000138 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670305 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160735 0.001030043 -0.000226021 2 6 -0.000160947 -0.001030072 -0.000226019 3 6 -0.000287406 0.000624031 0.000754617 4 6 0.000020416 0.000312585 -0.000024995 5 6 0.000020400 -0.000312580 -0.000024911 6 6 -0.000287456 -0.000623979 0.000754605 7 1 0.000027304 -0.000409672 -0.000182545 8 1 0.000027286 0.000409668 -0.000182526 9 1 0.000008624 -0.000485982 0.000036115 10 1 -0.000016228 0.000056636 -0.000164542 11 1 -0.000016201 -0.000056610 -0.000164614 12 1 0.000008589 0.000485966 0.000036132 13 1 -0.000461674 -0.000083642 0.000175123 14 1 -0.000461673 0.000083649 0.000175203 15 6 0.001285242 -0.001192495 0.000418148 16 1 0.000100899 -0.000153465 -0.000575624 17 6 0.001285179 0.001192390 0.000417967 18 1 0.000100951 0.000153440 -0.000575689 19 8 -0.001059175 -0.001003771 -0.000147523 20 8 -0.001059061 0.001003950 -0.000147851 21 6 0.000270095 -0.000000161 -0.000765175 22 1 0.000711137 0.000000001 -0.000119220 23 1 0.000104433 0.000000070 0.000759344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285242 RMS 0.000528788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845496 RMS 0.000256513 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5720D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09071 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14941 0.16000 Eigenvalues --- 0.16846 0.18518 0.20518 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27656 0.28067 Eigenvalues --- 0.30092 0.32585 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33835 Eigenvalues --- 0.34083 0.35495 0.35902 0.36215 0.36487 Eigenvalues --- 0.37867 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24281822D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07037 -0.07037 Iteration 1 RMS(Cart)= 0.00577411 RMS(Int)= 0.00002400 Iteration 2 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R2 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R4 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R5 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R6 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R7 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R8 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R9 2.94182 -0.00027 0.00036 -0.00129 -0.00093 2.94089 R10 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R11 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R12 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R13 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R14 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R15 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R16 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R17 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R18 2.93187 0.00063 0.00018 0.00268 0.00285 2.93472 R19 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R20 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R21 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R22 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R23 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R24 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R25 2.07539 0.00075 0.00051 0.00221 0.00272 2.07810 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.16795 -0.00028 -0.00090 -0.00194 -0.00285 2.16511 A3 2.11826 0.00021 0.00078 0.00184 0.00262 2.12088 A4 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A5 2.16795 -0.00028 -0.00090 -0.00194 -0.00285 2.16511 A6 2.11826 0.00021 0.00078 0.00184 0.00262 2.12088 A7 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A8 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A9 1.90095 0.00010 -0.00009 0.00045 0.00035 1.90130 A10 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A11 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A12 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A13 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A14 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A15 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A16 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A17 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A18 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A19 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A20 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A21 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A22 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A23 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A24 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A25 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A26 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A27 1.90095 0.00010 -0.00009 0.00044 0.00035 1.90131 A28 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A29 1.85040 0.00011 -0.00048 0.00114 0.00066 1.85106 A30 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A31 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A32 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A33 1.98572 0.00045 0.00001 0.00327 0.00328 1.98899 A34 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A35 1.87048 -0.00010 0.00105 -0.00091 0.00014 1.87062 A36 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A38 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A39 1.98572 0.00045 0.00001 0.00326 0.00328 1.98900 A40 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A41 1.83174 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A42 1.87048 -0.00010 0.00105 -0.00090 0.00014 1.87062 A43 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A44 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A45 1.88517 -0.00064 0.00030 -0.00121 -0.00094 1.88423 A46 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A47 1.92945 0.00011 0.00038 0.00007 0.00045 1.92991 A48 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A49 1.92945 0.00011 0.00038 0.00007 0.00046 1.92990 A50 1.92305 -0.00013 -0.00221 -0.00172 -0.00393 1.91913 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D3 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14150 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00924 0.00001 -0.00033 0.00042 0.00009 1.00933 D6 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D7 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99548 D8 -2.13103 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D9 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D10 2.14807 -0.00007 0.00014 -0.00219 -0.00205 2.14602 D11 -1.00924 -0.00001 0.00033 -0.00042 -0.00009 -1.00933 D12 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D13 0.99485 0.00008 -0.00019 0.00083 0.00064 0.99548 D14 2.13103 -0.00002 0.00038 0.00094 0.00132 2.13236 D15 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D16 -2.14807 0.00007 -0.00014 0.00219 0.00205 -2.14602 D17 0.95597 -0.00001 -0.00033 0.00030 -0.00003 0.95594 D18 3.07992 -0.00001 -0.00055 -0.00063 -0.00117 3.07875 D19 -1.16805 0.00013 -0.00034 0.00142 0.00108 -1.16697 D20 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D21 -1.03841 -0.00008 -0.00015 -0.00162 -0.00177 -1.04017 D22 0.99680 0.00006 0.00006 0.00043 0.00049 0.99729 D23 -1.08106 -0.00010 -0.00006 -0.00051 -0.00057 -1.08163 D24 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04118 D25 3.07809 0.00004 -0.00007 0.00062 0.00055 3.07864 D26 -3.09436 0.00007 0.00107 0.00132 0.00239 -3.09198 D27 -0.94505 0.00005 0.00018 -0.00021 -0.00002 -0.94508 D28 1.09912 -0.00010 0.00007 0.00014 0.00021 1.09933 D29 -1.06564 -0.00003 0.00097 0.00143 0.00240 -1.06324 D30 1.08367 -0.00004 0.00009 -0.00011 -0.00001 1.08366 D31 3.12784 -0.00020 -0.00002 0.00025 0.00022 3.12806 D32 1.03018 0.00005 0.00076 0.00168 0.00244 1.03262 D33 -3.10369 0.00004 -0.00012 0.00015 0.00003 -3.10366 D34 -1.05952 -0.00012 -0.00023 0.00050 0.00026 -1.05926 D35 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10964 0.00002 -0.00033 -0.00010 -0.00043 2.10921 D37 -2.10348 -0.00009 0.00019 -0.00133 -0.00115 -2.10463 D38 -2.10962 -0.00002 0.00033 0.00010 0.00043 -2.10920 D39 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D40 2.07007 -0.00011 0.00051 -0.00123 -0.00072 2.06935 D41 2.10350 0.00009 -0.00019 0.00133 0.00114 2.10464 D42 -2.07005 0.00011 -0.00052 0.00123 0.00071 -2.06934 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D44 -0.95599 0.00001 0.00033 -0.00029 0.00004 -0.95595 D45 -3.12084 0.00008 -0.00007 0.00070 0.00063 -3.12021 D46 1.08105 0.00010 0.00006 0.00051 0.00057 1.08163 D47 -3.07994 0.00001 0.00055 0.00063 0.00118 -3.07876 D48 1.03840 0.00008 0.00015 0.00162 0.00177 1.04017 D49 -1.04290 0.00010 0.00028 0.00143 0.00171 -1.04119 D50 1.16804 -0.00013 0.00034 -0.00142 -0.00108 1.16697 D51 -0.99681 -0.00006 -0.00006 -0.00043 -0.00048 -0.99729 D52 -3.07810 -0.00004 0.00007 -0.00061 -0.00054 -3.07865 D53 0.94504 -0.00005 -0.00018 0.00021 0.00003 0.94507 D54 3.09435 -0.00007 -0.00107 -0.00132 -0.00238 3.09197 D55 -1.09913 0.00010 -0.00007 -0.00014 -0.00020 -1.09934 D56 -1.08368 0.00004 -0.00009 0.00011 0.00002 -1.08366 D57 1.06563 0.00003 -0.00097 -0.00142 -0.00239 1.06323 D58 -3.12786 0.00020 0.00002 -0.00024 -0.00022 -3.12807 D59 3.10368 -0.00004 0.00012 -0.00014 -0.00003 3.10366 D60 -1.03020 -0.00005 -0.00076 -0.00168 -0.00243 -1.03263 D61 1.05951 0.00012 0.00023 -0.00050 -0.00026 1.05925 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D63 -2.12046 0.00005 0.00088 0.00089 0.00177 -2.11869 D64 2.13867 0.00029 -0.00002 0.00288 0.00287 2.14154 D65 2.12048 -0.00005 -0.00088 -0.00090 -0.00178 2.11870 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D67 -2.02404 0.00024 -0.00090 0.00199 0.00109 -2.02295 D68 -2.13865 -0.00029 0.00002 -0.00289 -0.00287 -2.14152 D69 2.02407 -0.00024 0.00090 -0.00199 -0.00110 2.02297 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D71 -1.84976 0.00005 -0.00036 -0.00748 -0.00784 -1.85761 D72 2.32290 -0.00017 -0.00047 -0.00923 -0.00971 2.31319 D73 0.24076 -0.00007 -0.00030 -0.00736 -0.00768 0.23309 D74 1.84974 -0.00005 0.00036 0.00748 0.00785 1.85759 D75 -0.24078 0.00007 0.00030 0.00737 0.00768 -0.23310 D76 -2.32293 0.00017 0.00048 0.00923 0.00972 -2.31321 D77 0.40282 -0.00028 -0.00042 -0.01305 -0.01346 0.38936 D78 2.45963 -0.00016 0.00081 -0.01125 -0.01044 2.44920 D79 -1.71025 -0.00008 -0.00129 -0.01241 -0.01370 -1.72394 D80 -0.40281 0.00028 0.00042 0.01304 0.01346 -0.38935 D81 -2.45962 0.00016 -0.00081 0.01124 0.01043 -2.44919 D82 1.71026 0.00008 0.00129 0.01240 0.01369 1.72395 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045464 0.001800 NO RMS Displacement 0.005773 0.001200 NO Predicted change in Energy=-3.115076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628010 0.669298 1.488067 2 6 0 -0.628015 -0.669336 1.488050 3 6 0 -0.731617 -1.294432 0.115882 4 6 0 -2.038578 -0.778114 -0.556104 5 6 0 -2.038576 0.778137 -0.556080 6 6 0 -0.731610 1.294431 0.115915 7 1 0 -0.560131 1.277819 2.385952 8 1 0 -0.560139 -1.277880 2.385919 9 1 0 -0.712438 -2.387506 0.150275 10 1 0 -2.103658 -1.168159 -1.579745 11 1 0 -2.103660 1.168213 -1.579710 12 1 0 -0.712425 2.387504 0.150337 13 1 0 -2.902941 1.169689 -0.011691 14 1 0 -2.902948 -1.169680 -0.011732 15 6 0 0.435012 -0.776486 -0.761892 16 1 0 0.336362 -1.186990 -1.774262 17 6 0 0.435013 0.776501 -0.761876 18 1 0 0.336356 1.187027 -1.774236 19 8 0 1.727012 1.142974 -0.282896 20 8 0 1.727005 -1.142971 -0.282908 21 6 0 2.342737 -0.000003 0.275243 22 1 0 3.404637 -0.000004 0.001311 23 1 0 2.237472 -0.000009 1.369878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338634 0.000000 3 C 2.397887 1.511398 0.000000 4 C 2.874602 2.485977 1.557657 0.000000 5 C 2.485976 2.874600 2.540712 1.556251 0.000000 6 C 1.511398 2.397887 2.588863 2.540712 1.557657 7 H 1.086785 2.145285 3.434982 3.881798 3.330320 8 H 2.145285 1.086785 2.276565 3.330322 3.881796 9 H 3.337793 2.179192 1.093783 2.201763 3.504122 10 H 3.868495 3.440598 2.184855 1.097366 2.200044 11 H 3.440598 3.868496 3.289704 2.200044 1.097366 12 H 2.179192 3.337794 3.682147 3.504122 2.201763 13 H 2.770375 3.287328 3.286764 2.199419 1.093984 14 H 3.287336 2.770381 2.178653 1.093984 2.199420 15 C 2.877955 2.490732 1.549122 2.482136 2.928796 16 H 3.875384 3.441026 2.173652 2.700264 3.314516 17 C 2.490734 2.877957 2.533821 2.928792 2.482136 18 H 3.441027 3.875384 3.297082 3.314504 2.700259 19 O 2.984427 3.459316 3.484943 4.236141 3.793071 20 O 3.459302 2.984417 2.495355 3.793070 4.236140 21 C 3.277841 3.277846 3.339550 4.526866 4.526864 22 H 4.349787 4.349791 4.335582 5.526731 5.526731 23 H 2.944984 2.944992 3.473259 4.753889 4.753884 6 7 8 9 10 6 C 0.000000 7 H 2.276565 0.000000 8 H 3.434982 2.555699 0.000000 9 H 3.682147 4.296051 2.500513 0.000000 10 H 3.289700 4.908364 4.256874 2.532838 0.000000 11 H 2.184856 4.256873 4.908364 4.191835 2.336372 12 H 1.093783 2.500513 4.296051 4.775009 4.191831 13 H 2.178652 3.353974 4.150645 4.180691 2.926292 14 H 3.286768 4.150654 3.353981 2.511509 1.759981 15 C 2.533821 3.888367 3.339227 2.178090 2.695763 16 H 3.297086 4.917962 4.256650 2.499012 2.447833 17 C 1.549122 3.339229 3.888370 3.487063 3.300828 18 H 2.173651 4.256653 4.917962 4.192970 3.396822 19 O 2.495358 3.517378 4.267806 4.313101 4.658024 20 O 3.484936 4.267790 3.517366 2.772616 4.044305 21 C 3.339544 3.809798 3.809804 3.879418 4.957418 22 H 4.335578 4.799867 4.799872 4.761582 5.848559 23 H 3.473248 3.239110 3.239124 3.986169 5.376827 11 12 13 14 15 11 H 0.000000 12 H 2.532837 0.000000 13 H 1.759981 2.511510 0.000000 14 H 2.926288 4.180695 2.339370 0.000000 15 C 3.300839 3.487062 3.936030 3.443737 0.000000 16 H 3.396842 4.192974 4.376491 3.687810 1.096876 17 C 2.695766 2.178090 3.443736 3.936029 1.552987 18 H 2.447830 2.499013 3.687806 4.376481 2.211324 19 O 4.044306 2.772615 4.637966 5.182512 2.362843 20 O 4.658033 4.313094 5.182506 4.637965 1.425828 21 C 4.957421 3.879408 5.382160 5.382166 2.306076 22 H 5.848563 4.761575 6.415130 6.415134 3.162922 23 H 5.376825 3.986150 5.449842 5.449853 2.897624 16 17 18 19 20 16 H 0.000000 17 C 2.211324 0.000000 18 H 2.374017 1.096876 0.000000 19 O 3.096258 1.425827 2.039598 0.000000 20 O 2.039599 2.362843 3.096265 2.285946 0.000000 21 C 3.104021 2.306075 3.104024 1.413164 1.413165 22 H 3.738437 3.162922 3.738443 2.049780 2.049781 23 H 3.861186 2.897620 3.861185 2.073317 2.073316 21 22 23 21 C 0.000000 22 H 1.096663 0.000000 23 H 1.099685 1.798680 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 -0.636759 0.669307 1.480465 2 6 0 -0.636763 -0.669327 1.480457 3 6 0 -0.730988 -1.294432 0.107617 4 6 0 -2.033328 -0.778118 -0.573285 5 6 0 -2.033326 0.778132 -0.573272 6 6 0 -0.730982 1.294431 0.107634 7 1 0 -0.575016 1.277834 2.378789 8 1 0 -0.575023 -1.277865 2.378772 9 1 0 -0.712044 -2.387505 0.142148 10 1 0 -2.091412 -1.168171 -1.597345 11 1 0 -2.091416 1.168202 -1.597325 12 1 0 -0.712033 2.387504 0.142179 13 1 0 -2.901391 1.169688 -0.034803 14 1 0 -2.901396 -1.169682 -0.034829 15 6 0 0.441611 -0.776491 -0.762170 16 1 0 0.349879 -1.187001 -1.775187 17 6 0 0.441612 0.776496 -0.762163 18 1 0 0.349873 1.187015 -1.775176 19 8 0 1.730307 1.142973 -0.274370 20 8 0 1.730302 -1.142973 -0.274367 21 6 0 2.342205 -0.000001 0.287970 22 1 0 3.405952 -0.000002 0.021299 23 1 0 2.229464 0.000000 1.381861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401203 1.1612029 1.0588844 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8119160572 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_ENDO_PRODUCT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000690 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700997 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130956 0.000139850 -0.000073764 2 6 0.000130983 -0.000139828 -0.000073732 3 6 -0.000091292 -0.000002554 0.000342734 4 6 0.000250286 0.000136884 -0.000058956 5 6 0.000250276 -0.000136884 -0.000058844 6 6 -0.000091295 0.000002585 0.000342725 7 1 -0.000003246 -0.000024535 -0.000076616 8 1 -0.000003251 0.000024541 -0.000076613 9 1 -0.000005193 -0.000089891 -0.000029086 10 1 -0.000038997 -0.000046465 -0.000024519 11 1 -0.000038959 0.000046485 -0.000024529 12 1 -0.000005210 0.000089884 -0.000029063 13 1 -0.000019223 0.000070095 0.000044294 14 1 -0.000019194 -0.000070095 0.000044342 15 6 0.000250534 -0.000267771 -0.000239548 16 1 0.000015746 -0.000036046 -0.000066617 17 6 0.000250488 0.000267726 -0.000239635 18 1 0.000015776 0.000035999 -0.000066666 19 8 -0.000521212 0.000200005 0.000156049 20 8 -0.000521106 -0.000199892 0.000155867 21 6 0.000236465 -0.000000078 0.000267503 22 1 -0.000063171 -0.000000033 -0.000272939 23 1 -0.000110160 0.000000019 0.000057613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521212 RMS 0.000163673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389138 RMS 0.000088603 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-05 DEPred=-3.12D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2485D-01 Trust test= 9.85D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01053 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07811 0.08233 Eigenvalues --- 0.08376 0.08836 0.09662 0.10132 0.10201 Eigenvalues --- 0.11744 0.12148 0.12403 0.15061 0.16000 Eigenvalues --- 0.16866 0.18519 0.21746 0.23609 0.24235 Eigenvalues --- 0.25347 0.25538 0.27289 0.28069 0.28749 Eigenvalues --- 0.29837 0.32514 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33348 0.33381 0.33759 Eigenvalues --- 0.33925 0.34909 0.35921 0.36215 0.36249 Eigenvalues --- 0.37302 0.39088 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00424014D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98078 0.03827 -0.01905 Iteration 1 RMS(Cart)= 0.00124964 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R2 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R5 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R6 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R7 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R8 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R9 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R10 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R11 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R12 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R13 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R14 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R15 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R16 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R17 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R18 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93650 R19 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R20 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R21 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R22 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67065 R23 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R24 2.07239 0.00001 0.00005 0.00025 0.00029 2.07269 R25 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A2 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A3 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A4 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A5 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A6 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A7 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A8 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A9 1.90130 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A10 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A11 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A12 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A13 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A14 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A15 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A16 1.93419 0.00003 0.00000 0.00021 0.00020 1.93440 A17 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A18 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A19 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A20 1.93419 0.00003 0.00000 0.00021 0.00020 1.93440 A21 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A22 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A23 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A24 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A25 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A26 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A27 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A28 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A29 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A30 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A31 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A32 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A33 1.98899 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A34 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A35 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A36 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A37 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A38 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A39 1.98900 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A40 1.95439 -0.00002 -0.00011 0.00062 0.00050 1.95490 A41 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A42 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A43 1.89611 -0.00013 -0.00005 0.00092 0.00086 1.89697 A44 1.89611 -0.00013 -0.00005 0.00092 0.00086 1.89697 A45 1.88423 0.00010 0.00010 0.00054 0.00063 1.88486 A46 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A47 1.92991 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A48 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A49 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A50 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14150 0.00004 0.00001 0.00002 0.00004 3.14153 D3 -3.14150 -0.00004 -0.00001 -0.00002 -0.00004 -3.14153 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D6 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D7 -0.99548 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D8 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D9 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D10 2.14602 0.00000 0.00008 -0.00077 -0.00070 2.14532 D11 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D12 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D13 0.99548 0.00003 -0.00006 0.00080 0.00073 0.99622 D14 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D15 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D16 -2.14602 0.00000 -0.00008 0.00077 0.00070 -2.14532 D17 0.95594 -0.00009 -0.00009 -0.00084 -0.00093 0.95502 D18 3.07875 -0.00003 -0.00013 -0.00030 -0.00042 3.07833 D19 -1.16697 -0.00008 -0.00011 -0.00064 -0.00075 -1.16772 D20 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12019 D21 -1.04017 0.00004 -0.00001 0.00050 0.00050 -1.03967 D22 0.99729 0.00000 0.00001 0.00016 0.00017 0.99745 D23 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D24 1.04118 0.00004 -0.00004 0.00034 0.00030 1.04148 D25 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D26 -3.09198 -0.00004 0.00024 -0.00169 -0.00145 -3.09342 D27 -0.94508 -0.00001 0.00005 -0.00047 -0.00042 -0.94550 D28 1.09933 -0.00005 0.00002 -0.00182 -0.00180 1.09753 D29 -1.06324 -0.00004 0.00022 -0.00131 -0.00109 -1.06433 D30 1.08366 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D31 3.12806 -0.00005 -0.00001 -0.00144 -0.00145 3.12662 D32 1.03262 -0.00003 0.00016 -0.00142 -0.00126 1.03136 D33 -3.10366 0.00000 -0.00003 -0.00020 -0.00024 -3.10390 D34 -1.05926 -0.00004 -0.00007 -0.00155 -0.00161 -1.06087 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10921 0.00004 -0.00008 0.00057 0.00049 2.10969 D37 -2.10463 0.00005 0.00007 0.00030 0.00037 -2.10426 D38 -2.10920 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D39 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06935 0.00001 0.00015 -0.00027 -0.00012 2.06923 D41 2.10464 -0.00005 -0.00007 -0.00030 -0.00037 2.10427 D42 -2.06934 -0.00001 -0.00015 0.00027 0.00012 -2.06923 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95595 0.00009 0.00009 0.00084 0.00093 -0.95502 D45 -3.12021 0.00002 -0.00003 0.00004 0.00001 -3.12020 D46 1.08163 0.00002 0.00001 0.00020 0.00021 1.08183 D47 -3.07876 0.00003 0.00013 0.00030 0.00042 -3.07834 D48 1.04017 -0.00004 0.00001 -0.00050 -0.00049 1.03967 D49 -1.04119 -0.00004 0.00004 -0.00034 -0.00030 -1.04148 D50 1.16697 0.00008 0.00011 0.00064 0.00076 1.16772 D51 -0.99729 0.00000 -0.00001 -0.00016 -0.00016 -0.99746 D52 -3.07865 0.00000 0.00003 0.00001 0.00004 -3.07861 D53 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94550 D54 3.09197 0.00004 -0.00024 0.00169 0.00145 3.09342 D55 -1.09934 0.00005 -0.00002 0.00182 0.00180 -1.09753 D56 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D57 1.06323 0.00004 -0.00022 0.00131 0.00109 1.06433 D58 -3.12807 0.00005 0.00001 0.00144 0.00145 -3.12662 D59 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D60 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03137 D61 1.05925 0.00004 0.00007 0.00155 0.00162 1.06087 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11869 -0.00011 0.00020 -0.00141 -0.00121 -2.11990 D64 2.14154 -0.00023 -0.00006 -0.00249 -0.00255 2.13899 D65 2.11870 0.00011 -0.00020 0.00141 0.00120 2.11991 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02295 -0.00013 -0.00026 -0.00108 -0.00134 -2.02430 D68 -2.14152 0.00023 0.00006 0.00248 0.00254 -2.13898 D69 2.02297 0.00013 0.00026 0.00107 0.00134 2.02431 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D71 -1.85761 0.00004 0.00005 -0.00189 -0.00184 -1.85945 D72 2.31319 0.00002 0.00006 -0.00223 -0.00217 2.31102 D73 0.23309 -0.00004 0.00007 -0.00327 -0.00320 0.22988 D74 1.85759 -0.00004 -0.00005 0.00190 0.00184 1.85944 D75 -0.23310 0.00004 -0.00007 0.00327 0.00321 -0.22989 D76 -2.31321 -0.00002 -0.00006 0.00223 0.00218 -2.31103 D77 0.38936 -0.00005 0.00015 -0.00551 -0.00536 0.38399 D78 2.44920 -0.00016 0.00042 -0.00674 -0.00632 2.44288 D79 -1.72394 -0.00001 -0.00009 -0.00563 -0.00571 -1.72966 D80 -0.38935 0.00005 -0.00015 0.00551 0.00536 -0.38399 D81 -2.44919 0.00016 -0.00042 0.00674 0.00632 -2.44287 D82 1.72395 0.00001 0.00009 0.00562 0.00571 1.72966 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005762 0.001800 NO RMS Displacement 0.001250 0.001200 NO Predicted change in Energy=-4.997871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627085 0.669366 1.487400 2 6 0 -0.627088 -0.669402 1.487383 3 6 0 -0.732045 -1.294665 0.115768 4 6 0 -2.038580 -0.778052 -0.556476 5 6 0 -2.038578 0.778075 -0.556454 6 6 0 -0.732039 1.294665 0.115802 7 1 0 -0.558319 1.277432 2.385359 8 1 0 -0.558325 -1.277491 2.385327 9 1 0 -0.713120 -2.387917 0.150054 10 1 0 -2.103862 -1.168330 -1.580086 11 1 0 -2.103862 1.168381 -1.580053 12 1 0 -0.713110 2.387915 0.150116 13 1 0 -2.903023 1.169612 -0.011921 14 1 0 -2.903028 -1.169602 -0.011957 15 6 0 0.434806 -0.776955 -0.762026 16 1 0 0.337460 -1.188043 -1.774489 17 6 0 0.434807 0.776972 -0.762008 18 1 0 0.337458 1.188083 -1.774462 19 8 0 1.724877 1.143305 -0.279882 20 8 0 1.724872 -1.143302 -0.279900 21 6 0 2.341892 -0.000004 0.276365 22 1 0 3.402868 -0.000004 -0.001738 23 1 0 2.239882 -0.000013 1.371576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338769 0.000000 3 C 2.397876 1.511058 0.000000 4 C 2.874852 2.486257 1.557509 0.000000 5 C 2.486257 2.874850 2.540701 1.556127 0.000000 6 C 1.511058 2.397876 2.589330 2.540701 1.557509 7 H 1.086648 2.145053 3.434663 3.882085 3.330885 8 H 2.145053 1.086648 2.276262 3.330885 3.882084 9 H 3.338094 2.179252 1.093953 2.201747 3.504211 10 H 3.868781 3.440807 2.184895 1.097431 2.200131 11 H 3.440807 3.868782 3.290029 2.200131 1.097431 12 H 2.179253 3.338095 3.682789 3.504211 2.201747 13 H 2.770939 3.287821 3.286657 2.199364 1.094113 14 H 3.287826 2.770943 2.178330 1.094113 2.199364 15 C 2.877390 2.489785 1.549222 2.481912 2.928823 16 H 3.875595 3.440807 2.174461 2.701335 3.315838 17 C 2.489786 2.877392 2.534505 2.928820 2.481912 18 H 3.440807 3.875594 3.298612 3.315830 2.701331 19 O 2.979871 3.455557 3.483777 4.234587 3.791237 20 O 3.455549 2.979864 2.493172 3.791236 4.234587 21 C 3.275590 3.275592 3.339316 4.526314 4.526313 22 H 4.348115 4.348117 4.334451 5.524713 5.524712 23 H 2.946350 2.946355 3.476424 4.756886 4.756883 6 7 8 9 10 6 C 0.000000 7 H 2.276262 0.000000 8 H 3.434663 2.554923 0.000000 9 H 3.682789 4.295967 2.500689 0.000000 10 H 3.290026 4.908687 4.257358 2.532773 0.000000 11 H 2.184895 4.257357 4.908687 4.192218 2.336711 12 H 1.093953 2.500690 4.295967 4.775832 4.192215 13 H 2.178330 3.355028 4.151231 4.180660 2.926392 14 H 3.286659 4.151236 3.355032 2.511222 1.760028 15 C 2.534505 3.887523 3.338064 2.178261 2.695780 16 H 3.298615 4.917857 4.256113 2.499457 2.449129 17 C 1.549222 3.338066 3.887525 3.487996 3.301256 18 H 2.174461 4.256114 4.917857 4.194669 3.398603 19 O 2.493174 3.512049 4.263403 4.312564 4.657621 20 O 3.483773 4.263393 3.512041 2.770872 4.043552 21 C 3.339312 3.806695 3.806699 3.879586 4.957432 22 H 4.334448 4.798028 4.798031 4.760938 5.846387 23 H 3.476417 3.238758 3.238766 3.989288 5.380091 11 12 13 14 15 11 H 0.000000 12 H 2.532772 0.000000 13 H 1.760028 2.511222 0.000000 14 H 2.926390 4.180663 2.339215 0.000000 15 C 3.301263 3.487996 3.936100 3.443532 0.000000 16 H 3.398616 4.194672 4.377889 3.688851 1.097065 17 C 2.695782 2.178261 3.443532 3.936099 1.553927 18 H 2.449127 2.499457 3.688849 4.377882 2.212663 19 O 4.043552 2.770872 4.635726 5.180621 2.363080 20 O 4.657626 4.312559 5.180617 4.635725 1.425106 21 C 4.957433 3.879579 5.381473 5.381476 2.306271 22 H 5.846390 4.760934 6.413452 6.413454 3.160868 23 H 5.380090 3.989276 5.452665 5.452671 2.900723 16 17 18 19 20 16 H 0.000000 17 C 2.212663 0.000000 18 H 2.376125 1.097065 0.000000 19 O 3.097412 1.425106 2.039781 0.000000 20 O 2.039782 2.363080 3.097416 2.286607 0.000000 21 C 3.104060 2.306271 3.104062 1.413250 1.413250 22 H 3.735078 3.160868 3.735082 2.049432 2.049433 23 H 3.863722 2.900721 3.863721 2.073576 2.073576 21 22 23 21 C 0.000000 22 H 1.096818 0.000000 23 H 1.099951 1.799591 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 -0.633728 0.669378 1.480117 2 6 0 -0.633730 -0.669390 1.480112 3 6 0 -0.730906 -1.294665 0.107929 4 6 0 -2.033608 -0.778059 -0.571719 5 6 0 -2.033607 0.778068 -0.571710 6 6 0 -0.730903 1.294665 0.107940 7 1 0 -0.570056 1.277452 2.378447 8 1 0 -0.570060 -1.277472 2.378436 9 1 0 -0.712176 -2.387916 0.142332 10 1 0 -2.093084 -1.168346 -1.595678 11 1 0 -2.093086 1.168365 -1.595665 12 1 0 -0.712169 2.387915 0.142351 13 1 0 -2.901127 1.169609 -0.032091 14 1 0 -2.901131 -1.169605 -0.032106 15 6 0 0.440903 -0.776962 -0.763238 16 1 0 0.349301 -1.188058 -1.776234 17 6 0 0.440904 0.776965 -0.763234 18 1 0 0.349297 1.188067 -1.776227 19 8 0 1.728218 1.143303 -0.273803 20 8 0 1.728215 -1.143303 -0.273801 21 6 0 2.342070 0.000000 0.285944 22 1 0 3.404606 -0.000002 0.013863 23 1 0 2.233850 0.000000 1.380559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400976 1.1621974 1.0594352 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9015480259 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_ENDO_PRODUCT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000430 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707270 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024685 -0.000093140 0.000003163 2 6 0.000024648 0.000093157 0.000003190 3 6 -0.000076801 -0.000025890 0.000001935 4 6 0.000059538 0.000033975 0.000038992 5 6 0.000059543 -0.000033966 0.000039041 6 6 -0.000076820 0.000025910 0.000001941 7 1 0.000011790 0.000043618 -0.000011548 8 1 0.000011787 -0.000043625 -0.000011544 9 1 0.000004354 0.000022041 -0.000017266 10 1 -0.000010018 -0.000025437 0.000013943 11 1 -0.000010001 0.000025444 0.000013940 12 1 0.000004351 -0.000022046 -0.000017262 13 1 0.000006968 0.000023187 -0.000016022 14 1 0.000006987 -0.000023190 -0.000015994 15 6 -0.000019755 0.000047889 -0.000167148 16 1 0.000001153 0.000042401 0.000021617 17 6 -0.000019779 -0.000047915 -0.000167209 18 1 0.000001165 -0.000042436 0.000021585 19 8 -0.000131349 0.000128603 0.000146756 20 8 -0.000131278 -0.000128534 0.000146616 21 6 0.000412878 -0.000000043 0.000182260 22 1 -0.000081032 -0.000000022 -0.000077821 23 1 -0.000073011 0.000000020 -0.000133166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412878 RMS 0.000082485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132232 RMS 0.000032226 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.27D-06 DEPred=-5.00D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4102D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00729 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05467 0.06536 0.06683 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10340 Eigenvalues --- 0.11747 0.12151 0.12550 0.15288 0.16000 Eigenvalues --- 0.16853 0.18523 0.21837 0.23932 0.24232 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28821 Eigenvalues --- 0.29994 0.32706 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35550 0.35933 0.36215 0.37137 Eigenvalues --- 0.39099 0.39457 0.52141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.33670531D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39872 -0.35945 -0.06188 0.02261 Iteration 1 RMS(Cart)= 0.00120264 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R2 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R5 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R6 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R7 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R8 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R9 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R10 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R11 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R12 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R13 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R14 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R15 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R16 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R17 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R18 2.93650 -0.00006 0.00076 -0.00055 0.00022 2.93671 R19 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R20 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R21 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R22 2.67065 0.00013 0.00034 0.00009 0.00043 2.67108 R23 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 A1 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A2 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A3 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A4 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A5 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A6 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A7 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A8 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A9 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A10 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A11 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A12 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A13 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A14 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A15 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A16 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A17 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A18 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A19 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A20 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A21 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A22 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A23 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A24 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A25 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A26 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A27 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A28 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A29 1.85086 0.00002 0.00010 0.00016 0.00027 1.85113 A30 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A31 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A32 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A33 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A34 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A35 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A36 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A39 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A40 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A41 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87153 0.00003 0.00003 0.00060 0.00063 1.87215 A43 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A44 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A45 1.88486 -0.00005 0.00012 0.00010 0.00020 1.88506 A46 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A47 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A48 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A49 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A50 1.92002 0.00009 0.00091 0.00018 0.00109 1.92111 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D3 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D6 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D7 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D8 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D9 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D10 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D11 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D12 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D13 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D14 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D15 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D16 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D17 0.95502 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D18 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D19 -1.16772 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D20 3.12019 0.00001 -0.00005 0.00023 0.00018 3.12038 D21 -1.03967 0.00002 0.00018 0.00028 0.00045 -1.03922 D22 0.99745 -0.00001 0.00007 -0.00006 0.00001 0.99747 D23 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D24 1.04148 0.00002 0.00014 0.00022 0.00036 1.04183 D25 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D26 -3.09342 -0.00001 -0.00083 0.00018 -0.00065 -3.09407 D27 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D28 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D29 -1.06433 0.00000 -0.00065 0.00029 -0.00036 -1.06470 D30 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D31 3.12662 -0.00001 -0.00056 -0.00017 -0.00074 3.12588 D32 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03100 D33 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D34 -1.06087 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10969 0.00000 0.00028 -0.00022 0.00007 2.10976 D37 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D38 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06913 D41 2.10427 0.00000 -0.00004 0.00007 0.00002 2.10429 D42 -2.06923 0.00000 0.00024 -0.00015 0.00009 -2.06913 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D45 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D46 1.08183 -0.00001 0.00009 -0.00017 -0.00009 1.08175 D47 -3.07834 0.00000 0.00004 -0.00001 0.00003 -3.07830 D48 1.03967 -0.00002 -0.00018 -0.00027 -0.00045 1.03922 D49 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D50 1.16772 0.00002 0.00015 0.00033 0.00047 1.16820 D51 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D52 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D53 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D54 3.09342 0.00001 0.00083 -0.00018 0.00065 3.09407 D55 -1.09753 0.00002 0.00073 0.00029 0.00102 -1.09651 D56 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D57 1.06433 0.00000 0.00065 -0.00029 0.00037 1.06470 D58 -3.12662 0.00001 0.00056 0.00018 0.00074 -3.12588 D59 3.10390 0.00001 0.00006 0.00012 0.00018 3.10407 D60 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03101 D61 1.06087 0.00000 0.00056 0.00018 0.00074 1.06160 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11990 -0.00002 -0.00069 0.00017 -0.00053 -2.12043 D64 2.13899 -0.00006 -0.00090 -0.00044 -0.00134 2.13765 D65 2.11991 0.00002 0.00069 -0.00017 0.00052 2.12043 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02430 -0.00004 -0.00020 -0.00061 -0.00082 -2.02511 D68 -2.13898 0.00006 0.00090 0.00044 0.00134 -2.13764 D69 2.02431 0.00004 0.00020 0.00061 0.00081 2.02512 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85945 -0.00002 -0.00093 -0.00202 -0.00295 -1.86239 D72 2.31102 -0.00003 -0.00110 -0.00217 -0.00327 2.30775 D73 0.22988 -0.00003 -0.00148 -0.00210 -0.00358 0.22630 D74 1.85944 0.00002 0.00093 0.00202 0.00295 1.86239 D75 -0.22989 0.00003 0.00148 0.00210 0.00359 -0.22631 D76 -2.31103 0.00003 0.00110 0.00218 0.00328 -2.30775 D77 0.38399 -0.00007 -0.00253 -0.00361 -0.00615 0.37784 D78 2.44288 -0.00007 -0.00319 -0.00272 -0.00591 2.43697 D79 -1.72966 0.00003 -0.00240 -0.00256 -0.00496 -1.73462 D80 -0.38399 0.00007 0.00253 0.00361 0.00614 -0.37784 D81 -2.44287 0.00007 0.00319 0.00271 0.00591 -2.43696 D82 1.72966 -0.00003 0.00240 0.00256 0.00496 1.73462 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008163 0.001800 NO RMS Displacement 0.001202 0.001200 NO Predicted change in Energy=-1.506475D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627409 0.669381 1.487191 2 6 0 -0.627411 -0.669416 1.487174 3 6 0 -0.732763 -1.294642 0.115691 4 6 0 -2.038943 -0.778002 -0.556786 5 6 0 -2.038941 0.778023 -0.556766 6 6 0 -0.732758 1.294643 0.115724 7 1 0 -0.557852 1.277576 2.384972 8 1 0 -0.557857 -1.277634 2.384939 9 1 0 -0.713858 -2.387933 0.149767 10 1 0 -2.104035 -1.168527 -1.580331 11 1 0 -2.104033 1.168576 -1.580300 12 1 0 -0.713850 2.387933 0.149828 13 1 0 -2.903520 1.169734 -0.012485 14 1 0 -2.903524 -1.169724 -0.012517 15 6 0 0.434688 -0.777012 -0.761531 16 1 0 0.338438 -1.188034 -1.774143 17 6 0 0.434690 0.777030 -0.761512 18 1 0 0.338439 1.188077 -1.774114 19 8 0 1.723643 1.143573 -0.277008 20 8 0 1.723639 -1.143570 -0.277033 21 6 0 2.343017 -0.000005 0.276634 22 1 0 3.402857 -0.000004 -0.005705 23 1 0 2.244201 -0.000017 1.372012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338797 0.000000 3 C 2.397812 1.510951 0.000000 4 C 2.874924 2.486360 1.557321 0.000000 5 C 2.486360 2.874924 2.540520 1.556025 0.000000 6 C 1.510951 2.397811 2.589285 2.540520 1.557321 7 H 1.086623 2.145147 3.434609 3.882392 3.331215 8 H 2.145147 1.086623 2.276042 3.331216 3.882391 9 H 3.338165 2.179320 1.093985 2.201579 3.504043 10 H 3.868853 3.440802 2.184670 1.097448 2.200224 11 H 3.440802 3.868853 3.290017 2.200224 1.097448 12 H 2.179320 3.338165 3.682782 3.504043 2.201579 13 H 2.771293 3.288179 3.286604 2.199416 1.094155 14 H 3.288181 2.771294 2.178129 1.094155 2.199416 15 C 2.876952 2.489238 1.549323 2.482090 2.928976 16 H 3.875455 3.440642 2.174927 2.702226 3.316522 17 C 2.489239 2.876953 2.534612 2.928976 2.482090 18 H 3.440642 3.875455 3.298899 3.316519 2.702224 19 O 2.977365 3.453509 3.483251 4.234121 3.790637 20 O 3.453506 2.977362 2.492181 3.790636 4.234121 21 C 3.276729 3.276730 3.341019 4.527852 4.527851 22 H 4.349696 4.349697 4.335226 5.524687 5.524687 23 H 2.950848 2.950850 3.480907 4.761391 4.761390 6 7 8 9 10 6 C 0.000000 7 H 2.276042 0.000000 8 H 3.434609 2.555210 0.000000 9 H 3.682782 4.296095 2.500619 0.000000 10 H 3.290017 4.908944 4.257457 2.532347 0.000000 11 H 2.184670 4.257456 4.908944 4.192193 2.337104 12 H 1.093985 2.500619 4.296095 4.775866 4.192192 13 H 2.178129 3.355828 4.152034 4.180663 2.926565 14 H 3.286605 4.152036 3.355830 2.510977 1.759893 15 C 2.534612 3.886766 3.337071 2.178231 2.696077 16 H 3.298900 4.917398 4.255507 2.499703 2.450228 17 C 1.549323 3.337072 3.886766 3.488064 3.301633 18 H 2.174927 4.255507 4.917398 4.194818 3.399532 19 O 2.492181 3.508463 4.260687 4.312202 4.657851 20 O 3.483249 4.260683 3.508460 2.769835 4.043550 21 C 3.341018 3.806881 3.806883 3.881080 4.958834 22 H 4.335225 4.799455 4.799456 4.761693 5.845576 23 H 3.480904 3.241888 3.241891 3.993262 5.384134 11 12 13 14 15 11 H 0.000000 12 H 2.532347 0.000000 13 H 1.759893 2.510977 0.000000 14 H 2.926565 4.180664 2.339459 0.000000 15 C 3.301636 3.488063 3.936308 3.443676 0.000000 16 H 3.399537 4.194819 4.378675 3.689712 1.097081 17 C 2.696078 2.178231 3.443676 3.936308 1.554042 18 H 2.450227 2.499703 3.689711 4.378673 2.212727 19 O 4.043550 2.769835 4.634791 5.179959 2.363221 20 O 4.657853 4.312200 5.179957 4.634791 1.424955 21 C 4.958834 3.881077 5.383124 5.383125 2.307216 22 H 5.845577 4.761692 6.413948 6.413949 3.159912 23 H 5.384134 3.993257 5.457489 5.457491 2.903457 16 17 18 19 20 16 H 0.000000 17 C 2.212727 0.000000 18 H 2.376111 1.097081 0.000000 19 O 3.097838 1.424955 2.040122 0.000000 20 O 2.040122 2.363221 3.097840 2.287144 0.000000 21 C 3.104100 2.307215 3.104101 1.413477 1.413477 22 H 3.732219 3.159912 3.732221 2.049667 2.049668 23 H 3.865438 2.903456 3.865437 2.073173 2.073173 21 22 23 21 C 0.000000 22 H 1.096803 0.000000 23 H 1.099826 1.800163 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 -0.632555 0.669396 1.479911 2 6 0 -0.632556 -0.669401 1.479909 3 6 0 -0.731208 -1.294643 0.107934 4 6 0 -2.034089 -0.778011 -0.570919 5 6 0 -2.034089 0.778014 -0.570915 6 6 0 -0.731206 1.294642 0.107939 7 1 0 -0.567384 1.277601 2.378014 8 1 0 -0.567386 -1.277609 2.378010 9 1 0 -0.712468 -2.387933 0.142114 10 1 0 -2.094182 -1.168548 -1.594765 11 1 0 -2.094182 1.168556 -1.594760 12 1 0 -0.712466 2.387933 0.142123 13 1 0 -2.901316 1.169730 -0.030868 14 1 0 -2.901317 -1.169729 -0.030874 15 6 0 0.440512 -0.777020 -0.763582 16 1 0 0.349209 -1.188054 -1.776647 17 6 0 0.440513 0.777022 -0.763580 18 1 0 0.349207 1.188058 -1.776644 19 8 0 1.727084 1.143572 -0.272792 20 8 0 1.727082 -1.143572 -0.272791 21 6 0 2.343748 0.000000 0.283882 22 1 0 3.404954 -0.000001 0.006722 23 1 0 2.239584 0.000000 1.378763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404757 1.1623321 1.0593506 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9093352620 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_ENDO_PRODUCT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000237 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709200 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013827 -0.000120223 0.000036163 2 6 0.000013811 0.000120211 0.000036163 3 6 -0.000011618 -0.000040325 -0.000100523 4 6 -0.000019783 -0.000026168 0.000028276 5 6 -0.000019775 0.000026177 0.000028282 6 6 -0.000011636 0.000040336 -0.000100534 7 1 0.000004275 0.000033246 0.000014019 8 1 0.000004274 -0.000033246 0.000014014 9 1 0.000003067 0.000042752 0.000003880 10 1 -0.000002795 0.000002509 0.000007378 11 1 -0.000002789 -0.000002508 0.000007378 12 1 0.000003067 -0.000042747 0.000003877 13 1 0.000014640 -0.000007306 -0.000019047 14 1 0.000014646 0.000007309 -0.000019042 15 6 -0.000043708 0.000164935 -0.000032634 16 1 -0.000001663 0.000025179 0.000025604 17 6 -0.000043715 -0.000164954 -0.000032679 18 1 -0.000001655 -0.000025194 0.000025590 19 8 0.000064198 0.000090994 0.000070572 20 8 0.000064227 -0.000090963 0.000070496 21 6 -0.000024493 -0.000000021 -0.000003583 22 1 -0.000043956 -0.000000007 -0.000007434 23 1 0.000027554 0.000000015 -0.000056216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164954 RMS 0.000049834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110199 RMS 0.000021039 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-06 DEPred=-1.51D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1128D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06888 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09269 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12699 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21797 0.24125 0.24231 Eigenvalues --- 0.25538 0.25943 0.27386 0.28070 0.28666 Eigenvalues --- 0.30316 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34231 0.35729 0.35945 0.36215 0.37021 Eigenvalues --- 0.39111 0.39615 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53681355D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34796 -0.40178 0.04206 0.01166 0.00010 Iteration 1 RMS(Cart)= 0.00072557 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R2 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R10 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R11 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R12 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R13 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R14 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R15 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R16 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R17 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R18 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R19 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R22 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R24 2.07266 -0.00004 -0.00005 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A3 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A4 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A5 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A8 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A9 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A12 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A13 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A14 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A15 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A16 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A17 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A18 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A21 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A22 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A23 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A24 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A25 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A26 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A27 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A28 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A29 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A30 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A31 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A32 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A33 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A34 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A35 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A36 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A40 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89817 A44 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A50 1.92111 0.00000 0.00038 -0.00026 0.00012 1.92123 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D3 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D6 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D7 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D8 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D9 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D10 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D11 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D12 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D13 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D14 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D15 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D16 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D17 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D18 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D19 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D20 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D21 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D22 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D23 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D24 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D25 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D26 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D27 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D28 1.09651 0.00000 -0.00026 0.00006 -0.00021 1.09630 D29 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D30 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D31 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D32 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D33 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D34 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D37 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D38 -2.10976 0.00001 0.00000 0.00002 0.00001 -2.10975 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D41 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D42 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D45 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D46 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D47 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D48 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D49 -1.04184 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D50 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D51 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D52 -3.07852 -0.00001 0.00003 -0.00011 -0.00007 -3.07860 D53 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D54 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D55 -1.09651 0.00000 0.00026 -0.00006 0.00021 -1.09630 D56 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D57 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D58 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D59 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D60 -1.03101 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D61 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D64 2.13765 -0.00001 -0.00036 0.00002 -0.00034 2.13731 D65 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D68 -2.13764 0.00001 0.00036 -0.00003 0.00034 -2.13731 D69 2.02512 0.00001 0.00022 0.00004 0.00026 2.02537 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86239 -0.00002 -0.00083 -0.00092 -0.00175 -1.86415 D72 2.30775 -0.00001 -0.00091 -0.00082 -0.00173 2.30602 D73 0.22630 -0.00001 -0.00098 -0.00080 -0.00179 0.22452 D74 1.86239 0.00002 0.00084 0.00092 0.00176 1.86415 D75 -0.22631 0.00001 0.00098 0.00081 0.00179 -0.22452 D76 -2.30775 0.00001 0.00091 0.00082 0.00173 -2.30602 D77 0.37784 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 D78 2.43697 -0.00001 -0.00159 -0.00148 -0.00308 2.43389 D79 -1.73462 -0.00003 -0.00126 -0.00187 -0.00313 -1.73774 D80 -0.37784 0.00001 0.00169 0.00129 0.00298 -0.37487 D81 -2.43696 0.00001 0.00159 0.00148 0.00307 -2.43389 D82 1.73462 0.00003 0.00126 0.00187 0.00313 1.73775 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-3.111430D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627729 0.669357 1.487238 2 6 0 -0.627731 -0.669392 1.487221 3 6 0 -0.733121 -1.294555 0.115635 4 6 0 -2.039185 -0.777979 -0.556996 5 6 0 -2.039183 0.778000 -0.556976 6 6 0 -0.733117 1.294556 0.115668 7 1 0 -0.557963 1.277735 2.384911 8 1 0 -0.557967 -1.277792 2.384879 9 1 0 -0.714154 -2.387804 0.149681 10 1 0 -2.104133 -1.168506 -1.580551 11 1 0 -2.104130 1.168554 -1.580521 12 1 0 -0.714147 2.387804 0.149741 13 1 0 -2.903863 1.169742 -0.012916 14 1 0 -2.903867 -1.169732 -0.012946 15 6 0 0.434697 -0.776894 -0.761072 16 1 0 0.338961 -1.187784 -1.773760 17 6 0 0.434699 0.776913 -0.761052 18 1 0 0.338964 1.187829 -1.773730 19 8 0 1.723199 1.143826 -0.275584 20 8 0 1.723196 -1.143823 -0.275611 21 6 0 2.343562 -0.000006 0.276570 22 1 0 3.402701 -0.000004 -0.008214 23 1 0 2.247168 -0.000019 1.372082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 2.875045 2.486527 1.557269 0.000000 5 C 2.486527 2.875045 2.540412 1.555979 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 1.086650 2.145231 3.434672 3.882627 3.331433 8 H 2.145231 1.086650 2.276055 3.331433 3.882627 9 H 3.338078 2.179317 1.093943 2.201508 3.503910 10 H 3.868958 3.440945 2.184630 1.097449 2.200184 11 H 3.440945 3.868958 3.289911 2.200184 1.097449 12 H 2.179317 3.338078 3.682566 3.503910 2.201508 13 H 2.771576 3.288404 3.286550 2.199388 1.094137 14 H 3.288404 2.771576 2.178130 1.094137 2.199388 15 C 2.876680 2.489002 1.549318 2.482286 2.929067 16 H 3.875251 3.440526 2.174988 2.702598 3.316691 17 C 2.489002 2.876681 2.534436 2.929067 2.482285 18 H 3.440526 3.875251 3.298681 3.316690 2.702597 19 O 2.976496 3.452842 3.483140 4.234155 3.790584 20 O 3.452841 2.976495 2.491844 3.790584 4.234154 21 C 3.277550 3.277550 3.341816 4.528636 4.528636 22 H 4.350723 4.350723 4.335461 5.524539 5.524539 23 H 2.954041 2.954042 3.483763 4.764387 4.764387 6 7 8 9 10 6 C 0.000000 7 H 2.276055 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682566 4.296141 2.500526 0.000000 10 H 3.289911 4.909137 4.257606 2.532278 0.000000 11 H 2.184630 4.257605 4.909137 4.192053 2.337060 12 H 1.093943 2.500526 4.296141 4.775608 4.192053 13 H 2.178130 3.356260 4.152478 4.180598 2.926509 14 H 3.286550 4.152478 3.356261 2.510974 1.759819 15 C 2.534436 3.886397 3.336658 2.178155 2.696398 16 H 3.298682 4.917093 4.255215 2.499745 2.450798 17 C 1.549318 3.336658 3.886397 3.487798 3.301803 18 H 2.174988 4.255215 4.917093 4.194487 3.399758 19 O 2.491844 3.507117 4.259815 4.312071 4.658142 20 O 3.483140 4.259813 3.507116 2.769303 4.043751 21 C 3.341816 3.807436 3.807437 3.881663 4.959464 22 H 4.335461 4.800680 4.800680 4.761829 5.844900 23 H 3.483762 3.244571 3.244572 3.995649 5.386763 11 12 13 14 15 11 H 0.000000 12 H 2.532278 0.000000 13 H 1.759819 2.510974 0.000000 14 H 2.926508 4.180598 2.339474 0.000000 15 C 3.301804 3.487798 3.936384 3.443839 0.000000 16 H 3.399759 4.194487 4.378860 3.690085 1.097056 17 C 2.696398 2.178155 3.443839 3.936384 1.553808 18 H 2.450797 2.499745 3.690085 4.378859 2.212415 19 O 4.043751 2.769303 4.634585 5.179891 2.363282 20 O 4.658143 4.312070 5.179891 4.634585 1.424969 21 C 4.959464 3.881662 5.384012 5.384012 2.307384 22 H 5.844900 4.761829 6.414132 6.414132 3.159019 23 H 5.386763 3.995647 5.460740 5.460741 2.904984 16 17 18 19 20 16 H 0.000000 17 C 2.212415 0.000000 18 H 2.375613 1.097056 0.000000 19 O 3.097911 1.424969 2.040217 0.000000 20 O 2.040217 2.363282 3.097912 2.287649 0.000000 21 C 3.103723 2.307384 3.103723 1.413533 1.413533 22 H 3.730211 3.159019 3.730211 2.049527 2.049527 23 H 3.866311 2.904983 3.866311 2.073096 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800132 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 -0.632222 0.669374 1.479902 2 6 0 -0.632222 -0.669375 1.479901 3 6 0 -0.731374 -1.294556 0.107857 4 6 0 -2.034368 -0.777989 -0.570711 5 6 0 -2.034367 0.777990 -0.570709 6 6 0 -0.731374 1.294556 0.107859 7 1 0 -0.566538 1.277762 2.377875 8 1 0 -0.566539 -1.277765 2.377874 9 1 0 -0.712561 -2.387804 0.142002 10 1 0 -2.094661 -1.168529 -1.594545 11 1 0 -2.094661 1.168531 -1.594544 12 1 0 -0.712560 2.387804 0.142005 13 1 0 -2.901513 1.169737 -0.030590 14 1 0 -2.901513 -1.169737 -0.030592 15 6 0 0.440417 -0.776904 -0.763538 16 1 0 0.349286 -1.187806 -1.776645 17 6 0 0.440417 0.776904 -0.763537 18 1 0 0.349286 1.187807 -1.776644 19 8 0 1.726696 1.143825 -0.272221 20 8 0 1.726696 -1.143825 -0.272220 21 6 0 2.344543 0.000000 0.282762 22 1 0 3.404966 0.000000 0.002795 23 1 0 2.243170 0.000000 1.377824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406861 1.1622975 1.0592410 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066103689 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_ENDO_PRODUCT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001427 -0.000043772 0.000021320 2 6 0.000001414 0.000043773 0.000021316 3 6 0.000002115 -0.000024193 -0.000058760 4 6 -0.000011654 -0.000031747 0.000011110 5 6 -0.000011652 0.000031751 0.000011117 6 6 0.000002105 0.000024198 -0.000058767 7 1 0.000001153 0.000010994 0.000005533 8 1 0.000001153 -0.000010995 0.000005535 9 1 0.000002365 0.000015242 0.000005301 10 1 0.000003077 0.000002701 0.000004402 11 1 0.000003077 -0.000002704 0.000004404 12 1 0.000002367 -0.000015243 0.000005302 13 1 0.000009778 -0.000003287 -0.000003652 14 1 0.000009781 0.000003286 -0.000003651 15 6 -0.000055731 0.000082373 -0.000014503 16 1 -0.000008488 0.000007018 0.000005090 17 6 -0.000055733 -0.000082376 -0.000014516 18 1 -0.000008487 -0.000007023 0.000005087 19 8 0.000045107 -0.000011821 0.000043960 20 8 0.000045119 0.000011830 0.000043940 21 6 -0.000004423 -0.000000005 -0.000061561 22 1 0.000015838 -0.000000005 0.000024753 23 1 0.000010292 0.000000003 -0.000002762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082376 RMS 0.000026923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067055 RMS 0.000011628 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 1 2 3 4 5 6 7 DE= -4.02D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07567 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12470 0.14624 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25839 0.27423 0.28070 0.28583 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34491 0.35087 0.35953 0.36215 0.36339 Eigenvalues --- 0.39116 0.39443 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.20056729D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13205 -0.03210 -0.19065 0.08480 0.00590 Iteration 1 RMS(Cart)= 0.00014799 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R2 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R7 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R10 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R11 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R12 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R13 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R14 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R15 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R16 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R17 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R18 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A3 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A4 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A5 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A8 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A12 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A13 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A14 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A15 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A16 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A17 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A18 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A21 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A22 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A23 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A24 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 1.88949 0.00000 0.00000 0.00001 0.00000 1.88949 A26 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A27 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A28 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A29 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A30 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A31 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A32 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A33 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A34 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A35 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A36 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D3 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D6 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D7 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D8 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D9 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D10 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D11 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D12 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D13 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D14 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D15 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D16 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D17 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D18 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D19 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D20 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D21 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D22 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D23 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D24 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D25 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D26 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D27 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D28 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D29 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D30 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D31 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D32 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D33 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D34 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D37 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D38 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D41 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D42 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D45 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D46 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D47 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D48 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D49 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D50 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D51 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D52 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D53 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D54 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D55 -1.09630 0.00000 -0.00003 0.00005 0.00002 -1.09629 D56 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D57 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06475 D58 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D59 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D60 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D61 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D64 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D65 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D68 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D69 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D72 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 D73 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D74 1.86415 0.00001 0.00031 0.00014 0.00046 1.86461 D75 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D76 -2.30602 0.00001 0.00030 0.00010 0.00040 -2.30562 D77 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D78 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D79 -1.73774 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 D80 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D81 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D82 1.73775 0.00000 0.00031 0.00028 0.00059 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.011164D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.556 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0941 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0941 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,20) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,19) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0472 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2597 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5825 -DE/DX = 0.0 ! ! A9 A(2,3,15) 108.8346 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,15) 106.0766 -DE/DX = 0.0 ! ! A12 A(9,3,15) 109.7826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3728 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5384 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.2239 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8463 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.98 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.8328 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.8463 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.98 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5384 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.2239 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2597 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5825 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.8346 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.0766 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.7826 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3555 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(3,15,20) 113.7507 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.2743 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.9214 -DE/DX = 0.0 ! ! A37 A(6,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(6,17,18) 109.3555 -DE/DX = 0.0 ! ! A39 A(6,17,19) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.9214 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.2743 -DE/DX = 0.0 ! ! A43 A(17,19,21) 108.7574 -DE/DX = 0.0 ! ! A44 A(15,20,21) 108.7574 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0348 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8075 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9498 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9498 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.749 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.0752 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -57.1264 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.2998 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.8761 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.749 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.0752 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 57.1264 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.2998 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.8761 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -122.8248 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 176.3722 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -66.9376 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.7878 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -59.5406 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 57.1495 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -61.971 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 59.7005 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) 176.3907 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -177.2902 -DE/DX = 0.0 ! ! D27 D(2,3,15,17) -54.2164 -DE/DX = 0.0 ! ! D28 D(2,3,15,20) 62.8136 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) -61.0058 -DE/DX = 0.0 ! ! D30 D(4,3,15,17) 62.068 -DE/DX = 0.0 ! ! D31 D(4,3,15,20) 179.098 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) 59.0767 -DE/DX = 0.0 ! ! D33 D(9,3,15,17) -177.8496 -DE/DX = 0.0 ! ! D34 D(9,3,15,20) -60.8196 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.8797 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.573 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.8797 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 118.5473 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.5731 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -118.5473 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.7878 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 61.971 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -176.3723 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.5406 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -59.7006 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 66.9376 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -57.1495 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -176.3907 -DE/DX = 0.0 ! ! D53 D(1,6,17,15) 54.2163 -DE/DX = 0.0 ! ! D54 D(1,6,17,18) 177.2901 -DE/DX = 0.0 ! ! D55 D(1,6,17,19) -62.8136 -DE/DX = 0.0 ! ! D56 D(5,6,17,15) -62.0681 -DE/DX = 0.0 ! ! D57 D(5,6,17,18) 61.0057 -DE/DX = 0.0 ! ! D58 D(5,6,17,19) -179.098 -DE/DX = 0.0 ! ! D59 D(12,6,17,15) 177.8495 -DE/DX = 0.0 ! ! D60 D(12,6,17,18) -59.0767 -DE/DX = 0.0 ! ! D61 D(12,6,17,19) 60.8196 -DE/DX = 0.0 ! ! D62 D(3,15,17,6) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.4961 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 122.4587 -DE/DX = 0.0 ! ! D65 D(16,15,17,6) 121.4961 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -116.0452 -DE/DX = 0.0 ! ! D68 D(20,15,17,6) -122.4586 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 116.0453 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -106.8078 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 132.1254 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 12.8638 -DE/DX = 0.0 ! ! D74 D(6,17,19,21) 106.8078 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -12.8638 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -132.1255 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 21.4783 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) 139.4517 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) -99.5654 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -21.4783 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -139.4516 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 99.5655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627729 0.669357 1.487238 2 6 0 -0.627731 -0.669392 1.487221 3 6 0 -0.733121 -1.294555 0.115635 4 6 0 -2.039185 -0.777979 -0.556996 5 6 0 -2.039183 0.778000 -0.556976 6 6 0 -0.733117 1.294556 0.115668 7 1 0 -0.557963 1.277735 2.384911 8 1 0 -0.557967 -1.277792 2.384879 9 1 0 -0.714154 -2.387804 0.149681 10 1 0 -2.104133 -1.168506 -1.580551 11 1 0 -2.104130 1.168554 -1.580521 12 1 0 -0.714147 2.387804 0.149741 13 1 0 -2.903863 1.169742 -0.012916 14 1 0 -2.903867 -1.169732 -0.012946 15 6 0 0.434697 -0.776894 -0.761072 16 1 0 0.338961 -1.187784 -1.773760 17 6 0 0.434699 0.776913 -0.761052 18 1 0 0.338964 1.187829 -1.773730 19 8 0 1.723199 1.143826 -0.275584 20 8 0 1.723196 -1.143823 -0.275611 21 6 0 2.343562 -0.000006 0.276570 22 1 0 3.402701 -0.000004 -0.008214 23 1 0 2.247168 -0.000019 1.372082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 2.875045 2.486527 1.557269 0.000000 5 C 2.486527 2.875045 2.540412 1.555979 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 1.086650 2.145231 3.434672 3.882627 3.331433 8 H 2.145231 1.086650 2.276055 3.331433 3.882627 9 H 3.338078 2.179317 1.093943 2.201508 3.503910 10 H 3.868958 3.440945 2.184630 1.097449 2.200184 11 H 3.440945 3.868958 3.289911 2.200184 1.097449 12 H 2.179317 3.338078 3.682566 3.503910 2.201508 13 H 2.771576 3.288404 3.286550 2.199388 1.094137 14 H 3.288404 2.771576 2.178130 1.094137 2.199388 15 C 2.876680 2.489002 1.549318 2.482286 2.929067 16 H 3.875251 3.440526 2.174988 2.702598 3.316691 17 C 2.489002 2.876681 2.534436 2.929067 2.482285 18 H 3.440526 3.875251 3.298681 3.316690 2.702597 19 O 2.976496 3.452842 3.483140 4.234155 3.790584 20 O 3.452841 2.976495 2.491844 3.790584 4.234154 21 C 3.277550 3.277550 3.341816 4.528636 4.528636 22 H 4.350723 4.350723 4.335461 5.524539 5.524539 23 H 2.954041 2.954042 3.483763 4.764387 4.764387 6 7 8 9 10 6 C 0.000000 7 H 2.276055 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682566 4.296141 2.500526 0.000000 10 H 3.289911 4.909137 4.257606 2.532278 0.000000 11 H 2.184630 4.257605 4.909137 4.192053 2.337060 12 H 1.093943 2.500526 4.296141 4.775608 4.192053 13 H 2.178130 3.356260 4.152478 4.180598 2.926509 14 H 3.286550 4.152478 3.356261 2.510974 1.759819 15 C 2.534436 3.886397 3.336658 2.178155 2.696398 16 H 3.298682 4.917093 4.255215 2.499745 2.450798 17 C 1.549318 3.336658 3.886397 3.487798 3.301803 18 H 2.174988 4.255215 4.917093 4.194487 3.399758 19 O 2.491844 3.507117 4.259815 4.312071 4.658142 20 O 3.483140 4.259813 3.507116 2.769303 4.043751 21 C 3.341816 3.807436 3.807437 3.881663 4.959464 22 H 4.335461 4.800680 4.800680 4.761829 5.844900 23 H 3.483762 3.244571 3.244572 3.995649 5.386763 11 12 13 14 15 11 H 0.000000 12 H 2.532278 0.000000 13 H 1.759819 2.510974 0.000000 14 H 2.926508 4.180598 2.339474 0.000000 15 C 3.301804 3.487798 3.936384 3.443839 0.000000 16 H 3.399759 4.194487 4.378860 3.690085 1.097056 17 C 2.696398 2.178155 3.443839 3.936384 1.553808 18 H 2.450797 2.499745 3.690085 4.378859 2.212415 19 O 4.043751 2.769303 4.634585 5.179891 2.363282 20 O 4.658143 4.312070 5.179891 4.634585 1.424969 21 C 4.959464 3.881662 5.384012 5.384012 2.307384 22 H 5.844900 4.761829 6.414132 6.414132 3.159019 23 H 5.386763 3.995647 5.460740 5.460741 2.904984 16 17 18 19 20 16 H 0.000000 17 C 2.212415 0.000000 18 H 2.375613 1.097056 0.000000 19 O 3.097911 1.424969 2.040217 0.000000 20 O 2.040217 2.363282 3.097912 2.287649 0.000000 21 C 3.103723 2.307384 3.103723 1.413533 1.413533 22 H 3.730211 3.159019 3.730211 2.049527 2.049527 23 H 3.866311 2.904983 3.866311 2.073096 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800132 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 -0.632222 0.669374 1.479902 2 6 0 -0.632222 -0.669375 1.479901 3 6 0 -0.731374 -1.294556 0.107857 4 6 0 -2.034368 -0.777989 -0.570711 5 6 0 -2.034367 0.777990 -0.570709 6 6 0 -0.731374 1.294556 0.107859 7 1 0 -0.566538 1.277762 2.377875 8 1 0 -0.566539 -1.277765 2.377874 9 1 0 -0.712561 -2.387804 0.142002 10 1 0 -2.094661 -1.168529 -1.594545 11 1 0 -2.094661 1.168531 -1.594544 12 1 0 -0.712560 2.387804 0.142005 13 1 0 -2.901513 1.169737 -0.030590 14 1 0 -2.901513 -1.169737 -0.030592 15 6 0 0.440417 -0.776904 -0.763538 16 1 0 0.349286 -1.187806 -1.776645 17 6 0 0.440417 0.776904 -0.763537 18 1 0 0.349286 1.187807 -1.776644 19 8 0 1.726696 1.143825 -0.272221 20 8 0 1.726696 -1.143825 -0.272220 21 6 0 2.344543 0.000000 0.282762 22 1 0 3.404966 0.000000 0.002795 23 1 0 2.243170 0.000000 1.377824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406861 1.1622975 1.0592410 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 -0.030771 -0.029883 0.360505 2 C 0.664726 4.941697 0.360505 -0.029883 -0.030771 -0.045469 3 C -0.045469 0.360505 5.082385 0.327552 -0.043913 0.008008 4 C -0.030771 -0.029883 0.327552 5.111681 0.351543 -0.043913 5 C -0.029883 -0.030771 -0.043913 0.351543 5.111681 0.327552 6 C 0.360505 -0.045469 0.008008 -0.043913 0.327552 5.082385 7 H 0.367828 -0.047095 0.005446 -0.000116 0.003026 -0.042708 8 H -0.047095 0.367828 -0.042708 0.003026 -0.000116 0.005446 9 H 0.006232 -0.036686 0.369219 -0.036562 0.005288 0.000148 10 H 0.000968 0.005205 -0.036319 0.360620 -0.032473 0.001133 11 H 0.005205 0.000968 0.001133 -0.032473 0.360620 -0.036319 12 H -0.036686 0.006232 0.000148 0.005288 -0.036562 0.369219 13 H -0.004543 0.002201 0.001518 -0.030269 0.367222 -0.025572 14 H 0.002201 -0.004543 -0.025572 0.367222 -0.030269 0.001518 15 C -0.028431 -0.026687 0.343218 -0.033795 -0.016249 -0.048107 16 H 0.000872 0.005960 -0.064674 0.000160 0.000491 0.002838 17 C -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 0.343218 18 H 0.005960 0.000872 0.002838 0.000491 0.000160 -0.064674 19 O 0.005344 -0.000935 0.000024 0.000215 0.002811 -0.049861 20 O -0.000935 0.005344 -0.049861 0.002811 0.000215 0.000024 21 C 0.001171 0.001171 0.000408 -0.000047 -0.000047 0.000408 22 H 0.000368 0.000368 -0.000444 0.000014 0.000014 -0.000444 23 H 0.001422 0.001422 0.002649 -0.000086 -0.000086 0.002649 7 8 9 10 11 12 1 C 0.367828 -0.047095 0.006232 0.000968 0.005205 -0.036686 2 C -0.047095 0.367828 -0.036686 0.005205 0.000968 0.006232 3 C 0.005446 -0.042708 0.369219 -0.036319 0.001133 0.000148 4 C -0.000116 0.003026 -0.036562 0.360620 -0.032473 0.005288 5 C 0.003026 -0.000116 0.005288 -0.032473 0.360620 -0.036562 6 C -0.042708 0.005446 0.000148 0.001133 -0.036319 0.369219 7 H 0.592201 -0.006758 -0.000137 0.000018 -0.000170 -0.005661 8 H -0.006758 0.592201 -0.005661 -0.000170 0.000018 -0.000137 9 H -0.000137 -0.005661 0.606830 -0.001858 -0.000157 0.000001 10 H 0.000018 -0.000170 -0.001858 0.605967 -0.008683 -0.000157 11 H -0.000170 0.000018 -0.000157 -0.008683 0.605967 -0.001858 12 H -0.005661 -0.000137 0.000001 -0.000157 -0.001858 0.606830 13 H 0.000506 -0.000009 -0.000133 0.004279 -0.036783 -0.002562 14 H -0.000009 0.000506 -0.002562 -0.036783 0.004279 -0.000133 15 C 0.000063 0.002309 -0.037270 -0.005205 0.001435 0.005480 16 H 0.000019 -0.000173 -0.003932 0.006535 -0.000441 -0.000193 17 C 0.002309 0.000063 0.005480 0.001435 -0.005205 -0.037270 18 H -0.000173 0.000019 -0.000193 -0.000441 0.006535 -0.003932 19 O 0.000132 -0.000027 -0.000065 0.000001 0.000069 0.000432 20 O -0.000027 0.000132 0.000432 0.000069 0.000001 -0.000065 21 C -0.000082 -0.000082 -0.000365 -0.000008 -0.000008 -0.000365 22 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 23 H 0.000313 0.000313 0.000090 -0.000003 -0.000003 0.000090 13 14 15 16 17 18 1 C -0.004543 0.002201 -0.028431 0.000872 -0.026687 0.005960 2 C 0.002201 -0.004543 -0.026687 0.005960 -0.028431 0.000872 3 C 0.001518 -0.025572 0.343218 -0.064674 -0.048107 0.002838 4 C -0.030269 0.367222 -0.033795 0.000160 -0.016249 0.000491 5 C 0.367222 -0.030269 -0.016249 0.000491 -0.033795 0.000160 6 C -0.025572 0.001518 -0.048107 0.002838 0.343218 -0.064674 7 H 0.000506 -0.000009 0.000063 0.000019 0.002309 -0.000173 8 H -0.000009 0.000506 0.002309 -0.000173 0.000063 0.000019 9 H -0.000133 -0.002562 -0.037270 -0.003932 0.005480 -0.000193 10 H 0.004279 -0.036783 -0.005205 0.006535 0.001435 -0.000441 11 H -0.036783 0.004279 0.001435 -0.000441 -0.005205 0.006535 12 H -0.002562 -0.000133 0.005480 -0.000193 -0.037270 -0.003932 13 H 0.583397 -0.009863 0.000220 0.000020 0.003783 -0.000230 14 H -0.009863 0.583397 0.003783 -0.000230 0.000220 0.000020 15 C 0.000220 0.003783 4.892630 0.365726 0.331143 -0.034798 16 H 0.000020 -0.000230 0.365726 0.627300 -0.034798 -0.005568 17 C 0.003783 0.000220 0.331143 -0.034798 4.892630 0.365726 18 H -0.000230 0.000020 -0.034798 -0.005568 0.365726 0.627299 19 O -0.000061 0.000001 -0.036361 0.002296 0.246287 -0.041649 20 O 0.000001 -0.000061 0.246287 -0.041649 -0.036361 0.002296 21 C 0.000002 0.000002 -0.059602 0.006309 -0.059602 0.006309 22 H 0.000000 0.000000 0.003252 0.000260 0.003252 0.000260 23 H 0.000001 0.000001 0.001235 -0.000527 0.001235 -0.000527 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.000935 0.005344 0.001171 0.000368 0.001422 3 C 0.000024 -0.049861 0.000408 -0.000444 0.002649 4 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 5 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 6 C -0.049861 0.000024 0.000408 -0.000444 0.002649 7 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 8 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 9 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 10 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 11 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 H -0.000061 0.000001 0.000002 0.000000 0.000001 14 H 0.000001 -0.000061 0.000002 0.000000 0.000001 15 C -0.036361 0.246287 -0.059602 0.003252 0.001235 16 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 17 C 0.246287 -0.036361 -0.059602 0.003252 0.001235 18 H -0.041649 0.002296 0.006309 0.000260 -0.000527 19 O 8.247638 -0.048662 0.264797 -0.034084 -0.049626 20 O -0.048662 8.247638 0.264797 -0.034084 -0.049626 21 C 0.264797 0.264797 4.639607 0.364983 0.358832 22 H -0.034084 -0.034084 0.364983 0.627350 -0.069857 23 H -0.049626 -0.049626 0.358832 -0.069857 0.673620 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147984 4 C -0.276459 5 C -0.276459 6 C -0.147984 7 H 0.131078 8 H 0.131078 9 H 0.131865 10 H 0.135870 11 H 0.135870 12 H 0.131865 13 H 0.146875 14 H 0.146875 15 C 0.129724 16 H 0.133402 17 C 0.129724 18 H 0.133402 19 O -0.508716 20 O -0.508716 21 C 0.211411 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C 0.006286 5 C 0.006286 6 C -0.016118 15 C 0.263126 17 C 0.263126 19 O -0.508716 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3191 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066103689D+02 E-N=-2.515053749852D+03 KE= 4.960199762827D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d)|C9H12O2|MAS314|10- Dec-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.6277292248,0.6693571297,1.487 2381515|C,-0.6277313118,-0.6693916782,1.4872212515|C,-0.7331209419,-1. 2945554684,0.1156350639|C,-2.03918506,-0.7779790162,-0.5569958911|C,-2 .0391827563,0.7780004335,-0.5569760836|C,-0.7331169519,1.2945558921,0. 1156677709|H,-0.5579633221,1.2777347182,2.3849112552|H,-0.5579672959,- 1.2777921632,2.3848789815|H,-0.7141543253,-2.387804045,0.1496810137|H, -2.1041327487,-1.1685060392,-1.5805508227|H,-2.1041295442,1.1685537328 ,-1.580521048|H,-0.7141470011,2.3878035514,0.1497413046|H,-2.903863385 3,1.1697419972,-0.0129157315|H,-2.9038670023,-1.1697318787,-0.01294575 75|C,0.4346971635,-0.7768942851,-0.7610715908|H,0.3389614474,-1.187784 2999,-1.7737595902|C,0.4346993299,0.7769132764,-0.7610522904|H,0.33896 41186,1.1878287627,-1.7737299934|O,1.7231993172,1.1438263806,-0.275584 0014|O,1.7231957541,-1.1438230909,-0.2756113803|C,2.343561812,-0.00000 59082,0.276570497|H,3.4027010608,-0.0000040556,-0.0082141222|H,2.24716 78683,-0.000018946,1.3720820133||Version=EM64W-G09RevD.01|State=1-A|HF =-500.5857096|RMSD=4.118e-009|RMSF=2.692e-005|Dipole=-0.6590059,0.0000 006,0.0376777|Quadrupole=-0.6949747,-1.3340665,2.0290412,-0.0000187,1. 4612901,-0.0000421|PG=C01 [X(C9H12O2)]||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 8 minutes 37.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 10 17:48:48 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_ENDO_PRODUCT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6277292248,0.6693571297,1.4872381515 C,0,-0.6277313118,-0.6693916782,1.4872212515 C,0,-0.7331209419,-1.2945554684,0.1156350639 C,0,-2.03918506,-0.7779790162,-0.5569958911 C,0,-2.0391827563,0.7780004335,-0.5569760836 C,0,-0.7331169519,1.2945558921,0.1156677709 H,0,-0.5579633221,1.2777347182,2.3849112552 H,0,-0.5579672959,-1.2777921632,2.3848789815 H,0,-0.7141543253,-2.387804045,0.1496810137 H,0,-2.1041327487,-1.1685060392,-1.5805508227 H,0,-2.1041295442,1.1685537328,-1.580521048 H,0,-0.7141470011,2.3878035514,0.1497413046 H,0,-2.9038633853,1.1697419972,-0.0129157315 H,0,-2.9038670023,-1.1697318787,-0.0129457575 C,0,0.4346971635,-0.7768942851,-0.7610715908 H,0,0.3389614474,-1.1877842999,-1.7737595902 C,0,0.4346993299,0.7769132764,-0.7610522904 H,0,0.3389641186,1.1878287627,-1.7737299934 O,0,1.7231993172,1.1438263806,-0.2755840014 O,0,1.7231957541,-1.1438230909,-0.2756113803 C,0,2.343561812,-0.0000059082,0.276570497 H,0,3.4027010608,-0.0000040556,-0.0082141222 H,0,2.2471678683,-0.000018946,1.3720820133 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.556 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0974 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5573 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5538 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.425 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.0472 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5123 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4405 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.0472 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.5123 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.2597 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.5825 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 108.8346 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.069 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 106.0766 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 109.7826 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.3728 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.5384 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.2239 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.8463 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.98 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.8328 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.8463 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.98 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.5384 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.2239 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.2597 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.5825 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 108.8346 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.069 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 106.0766 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 109.7826 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.3555 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5188 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 113.7507 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9965 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 107.2743 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 104.9214 calculate D2E/DX2 analytically ! ! A37 A(6,17,15) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(6,17,18) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(6,17,19) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 108.7574 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 108.7574 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0348 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8075 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0784 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9498 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9498 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.749 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.0752 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -57.1264 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -122.2998 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.8761 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 122.8248 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.749 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.0752 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 57.1264 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 122.2998 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.8761 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -122.8248 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.7007 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 176.3722 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -66.9376 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 178.7878 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -59.5406 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 57.1495 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -61.971 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 59.7005 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) 176.3907 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -177.2902 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,17) -54.2164 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,20) 62.8136 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) -61.0058 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,17) 62.068 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,20) 179.098 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) 59.0767 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,17) -177.8496 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,20) -60.8196 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.8797 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.573 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.8797 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 118.5473 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.5731 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -118.5473 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.7007 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -178.7878 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 61.971 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -176.3723 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 59.5406 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -59.7006 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 66.9376 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -57.1495 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -176.3907 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,15) 54.2163 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,18) 177.2901 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,19) -62.8136 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,15) -62.0681 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,18) 61.0057 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,19) -179.098 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,15) 177.8495 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,18) -59.0767 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,19) 60.8196 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,6) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -121.4961 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 122.4587 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,6) 121.4961 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -116.0452 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,6) -122.4586 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 116.0453 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -106.8078 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) 132.1254 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) 12.8638 calculate D2E/DX2 analytically ! ! D74 D(6,17,19,21) 106.8078 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) -12.8638 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) -132.1255 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) 21.4783 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) 139.4517 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) -99.5654 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) -21.4783 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -139.4516 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 99.5655 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 -0.627729 0.669357 1.487238 2 6 0 -0.627731 -0.669392 1.487221 3 6 0 -0.733121 -1.294555 0.115635 4 6 0 -2.039185 -0.777979 -0.556996 5 6 0 -2.039183 0.778000 -0.556976 6 6 0 -0.733117 1.294556 0.115668 7 1 0 -0.557963 1.277735 2.384911 8 1 0 -0.557967 -1.277792 2.384879 9 1 0 -0.714154 -2.387804 0.149681 10 1 0 -2.104133 -1.168506 -1.580551 11 1 0 -2.104130 1.168554 -1.580521 12 1 0 -0.714147 2.387804 0.149741 13 1 0 -2.903863 1.169742 -0.012916 14 1 0 -2.903867 -1.169732 -0.012946 15 6 0 0.434697 -0.776894 -0.761072 16 1 0 0.338961 -1.187784 -1.773760 17 6 0 0.434699 0.776913 -0.761052 18 1 0 0.338964 1.187829 -1.773730 19 8 0 1.723199 1.143826 -0.275584 20 8 0 1.723196 -1.143823 -0.275611 21 6 0 2.343562 -0.000006 0.276570 22 1 0 3.402701 -0.000004 -0.008214 23 1 0 2.247168 -0.000019 1.372082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 2.875045 2.486527 1.557269 0.000000 5 C 2.486527 2.875045 2.540412 1.555979 0.000000 6 C 1.511021 2.397781 2.589111 2.540412 1.557269 7 H 1.086650 2.145231 3.434672 3.882627 3.331433 8 H 2.145231 1.086650 2.276055 3.331433 3.882627 9 H 3.338078 2.179317 1.093943 2.201508 3.503910 10 H 3.868958 3.440945 2.184630 1.097449 2.200184 11 H 3.440945 3.868958 3.289911 2.200184 1.097449 12 H 2.179317 3.338078 3.682566 3.503910 2.201508 13 H 2.771576 3.288404 3.286550 2.199388 1.094137 14 H 3.288404 2.771576 2.178130 1.094137 2.199388 15 C 2.876680 2.489002 1.549318 2.482286 2.929067 16 H 3.875251 3.440526 2.174988 2.702598 3.316691 17 C 2.489002 2.876681 2.534436 2.929067 2.482285 18 H 3.440526 3.875251 3.298681 3.316690 2.702597 19 O 2.976496 3.452842 3.483140 4.234155 3.790584 20 O 3.452841 2.976495 2.491844 3.790584 4.234154 21 C 3.277550 3.277550 3.341816 4.528636 4.528636 22 H 4.350723 4.350723 4.335461 5.524539 5.524539 23 H 2.954041 2.954042 3.483763 4.764387 4.764387 6 7 8 9 10 6 C 0.000000 7 H 2.276055 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682566 4.296141 2.500526 0.000000 10 H 3.289911 4.909137 4.257606 2.532278 0.000000 11 H 2.184630 4.257605 4.909137 4.192053 2.337060 12 H 1.093943 2.500526 4.296141 4.775608 4.192053 13 H 2.178130 3.356260 4.152478 4.180598 2.926509 14 H 3.286550 4.152478 3.356261 2.510974 1.759819 15 C 2.534436 3.886397 3.336658 2.178155 2.696398 16 H 3.298682 4.917093 4.255215 2.499745 2.450798 17 C 1.549318 3.336658 3.886397 3.487798 3.301803 18 H 2.174988 4.255215 4.917093 4.194487 3.399758 19 O 2.491844 3.507117 4.259815 4.312071 4.658142 20 O 3.483140 4.259813 3.507116 2.769303 4.043751 21 C 3.341816 3.807436 3.807437 3.881663 4.959464 22 H 4.335461 4.800680 4.800680 4.761829 5.844900 23 H 3.483762 3.244571 3.244572 3.995649 5.386763 11 12 13 14 15 11 H 0.000000 12 H 2.532278 0.000000 13 H 1.759819 2.510974 0.000000 14 H 2.926508 4.180598 2.339474 0.000000 15 C 3.301804 3.487798 3.936384 3.443839 0.000000 16 H 3.399759 4.194487 4.378860 3.690085 1.097056 17 C 2.696398 2.178155 3.443839 3.936384 1.553808 18 H 2.450797 2.499745 3.690085 4.378859 2.212415 19 O 4.043751 2.769303 4.634585 5.179891 2.363282 20 O 4.658143 4.312070 5.179891 4.634585 1.424969 21 C 4.959464 3.881662 5.384012 5.384012 2.307384 22 H 5.844900 4.761829 6.414132 6.414132 3.159019 23 H 5.386763 3.995647 5.460740 5.460741 2.904984 16 17 18 19 20 16 H 0.000000 17 C 2.212415 0.000000 18 H 2.375613 1.097056 0.000000 19 O 3.097911 1.424969 2.040217 0.000000 20 O 2.040217 2.363282 3.097912 2.287649 0.000000 21 C 3.103723 2.307384 3.103723 1.413533 1.413533 22 H 3.730211 3.159019 3.730211 2.049527 2.049527 23 H 3.866311 2.904983 3.866311 2.073096 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800132 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 -0.632222 0.669374 1.479902 2 6 0 -0.632222 -0.669375 1.479901 3 6 0 -0.731374 -1.294556 0.107857 4 6 0 -2.034368 -0.777989 -0.570711 5 6 0 -2.034367 0.777990 -0.570709 6 6 0 -0.731374 1.294556 0.107859 7 1 0 -0.566538 1.277762 2.377875 8 1 0 -0.566539 -1.277765 2.377874 9 1 0 -0.712561 -2.387804 0.142002 10 1 0 -2.094661 -1.168529 -1.594545 11 1 0 -2.094661 1.168531 -1.594544 12 1 0 -0.712560 2.387804 0.142005 13 1 0 -2.901513 1.169737 -0.030590 14 1 0 -2.901513 -1.169737 -0.030592 15 6 0 0.440417 -0.776904 -0.763538 16 1 0 0.349286 -1.187806 -1.776645 17 6 0 0.440417 0.776904 -0.763537 18 1 0 0.349286 1.187807 -1.776644 19 8 0 1.726696 1.143825 -0.272221 20 8 0 1.726696 -1.143825 -0.272220 21 6 0 2.344543 0.000000 0.282762 22 1 0 3.404966 0.000000 0.002795 23 1 0 2.243170 0.000000 1.377824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406861 1.1622975 1.0592410 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066103689 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_ENDO_PRODUCT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.28D-13 8.00D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.62D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.664726 -0.045469 -0.030771 -0.029883 0.360505 2 C 0.664726 4.941698 0.360505 -0.029883 -0.030771 -0.045469 3 C -0.045469 0.360505 5.082384 0.327552 -0.043913 0.008008 4 C -0.030771 -0.029883 0.327552 5.111681 0.351543 -0.043913 5 C -0.029883 -0.030771 -0.043913 0.351543 5.111681 0.327552 6 C 0.360505 -0.045469 0.008008 -0.043913 0.327552 5.082384 7 H 0.367828 -0.047095 0.005446 -0.000116 0.003026 -0.042708 8 H -0.047095 0.367828 -0.042708 0.003026 -0.000116 0.005446 9 H 0.006232 -0.036686 0.369219 -0.036562 0.005288 0.000148 10 H 0.000968 0.005205 -0.036319 0.360620 -0.032473 0.001133 11 H 0.005205 0.000968 0.001133 -0.032473 0.360620 -0.036319 12 H -0.036686 0.006232 0.000148 0.005288 -0.036562 0.369219 13 H -0.004543 0.002201 0.001518 -0.030269 0.367222 -0.025572 14 H 0.002201 -0.004543 -0.025572 0.367222 -0.030269 0.001518 15 C -0.028431 -0.026687 0.343218 -0.033795 -0.016249 -0.048107 16 H 0.000872 0.005960 -0.064674 0.000160 0.000491 0.002838 17 C -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 0.343218 18 H 0.005960 0.000872 0.002838 0.000491 0.000160 -0.064674 19 O 0.005344 -0.000935 0.000024 0.000215 0.002811 -0.049861 20 O -0.000935 0.005344 -0.049861 0.002811 0.000215 0.000024 21 C 0.001171 0.001171 0.000408 -0.000047 -0.000047 0.000408 22 H 0.000368 0.000368 -0.000444 0.000014 0.000014 -0.000444 23 H 0.001422 0.001422 0.002649 -0.000086 -0.000086 0.002649 7 8 9 10 11 12 1 C 0.367828 -0.047095 0.006232 0.000968 0.005205 -0.036686 2 C -0.047095 0.367828 -0.036686 0.005205 0.000968 0.006232 3 C 0.005446 -0.042708 0.369219 -0.036319 0.001133 0.000148 4 C -0.000116 0.003026 -0.036562 0.360620 -0.032473 0.005288 5 C 0.003026 -0.000116 0.005288 -0.032473 0.360620 -0.036562 6 C -0.042708 0.005446 0.000148 0.001133 -0.036319 0.369219 7 H 0.592201 -0.006758 -0.000137 0.000018 -0.000170 -0.005661 8 H -0.006758 0.592201 -0.005661 -0.000170 0.000018 -0.000137 9 H -0.000137 -0.005661 0.606830 -0.001858 -0.000157 0.000001 10 H 0.000018 -0.000170 -0.001858 0.605967 -0.008683 -0.000157 11 H -0.000170 0.000018 -0.000157 -0.008683 0.605967 -0.001858 12 H -0.005661 -0.000137 0.000001 -0.000157 -0.001858 0.606830 13 H 0.000506 -0.000009 -0.000133 0.004279 -0.036783 -0.002562 14 H -0.000009 0.000506 -0.002562 -0.036783 0.004279 -0.000133 15 C 0.000063 0.002309 -0.037270 -0.005205 0.001435 0.005480 16 H 0.000019 -0.000173 -0.003932 0.006535 -0.000441 -0.000193 17 C 0.002309 0.000063 0.005480 0.001435 -0.005205 -0.037270 18 H -0.000173 0.000019 -0.000193 -0.000441 0.006535 -0.003932 19 O 0.000132 -0.000027 -0.000065 0.000001 0.000069 0.000432 20 O -0.000027 0.000132 0.000432 0.000069 0.000001 -0.000065 21 C -0.000082 -0.000082 -0.000365 -0.000008 -0.000008 -0.000365 22 H -0.000003 -0.000003 -0.000004 0.000000 0.000000 -0.000004 23 H 0.000313 0.000313 0.000090 -0.000003 -0.000003 0.000090 13 14 15 16 17 18 1 C -0.004543 0.002201 -0.028431 0.000872 -0.026687 0.005960 2 C 0.002201 -0.004543 -0.026687 0.005960 -0.028431 0.000872 3 C 0.001518 -0.025572 0.343218 -0.064674 -0.048107 0.002838 4 C -0.030269 0.367222 -0.033795 0.000160 -0.016249 0.000491 5 C 0.367222 -0.030269 -0.016249 0.000491 -0.033795 0.000160 6 C -0.025572 0.001518 -0.048107 0.002838 0.343218 -0.064674 7 H 0.000506 -0.000009 0.000063 0.000019 0.002309 -0.000173 8 H -0.000009 0.000506 0.002309 -0.000173 0.000063 0.000019 9 H -0.000133 -0.002562 -0.037270 -0.003932 0.005480 -0.000193 10 H 0.004279 -0.036783 -0.005205 0.006535 0.001435 -0.000441 11 H -0.036783 0.004279 0.001435 -0.000441 -0.005205 0.006535 12 H -0.002562 -0.000133 0.005480 -0.000193 -0.037270 -0.003932 13 H 0.583397 -0.009863 0.000220 0.000020 0.003783 -0.000230 14 H -0.009863 0.583397 0.003783 -0.000230 0.000220 0.000020 15 C 0.000220 0.003783 4.892630 0.365726 0.331143 -0.034798 16 H 0.000020 -0.000230 0.365726 0.627300 -0.034798 -0.005568 17 C 0.003783 0.000220 0.331143 -0.034798 4.892630 0.365726 18 H -0.000230 0.000020 -0.034798 -0.005568 0.365726 0.627299 19 O -0.000061 0.000001 -0.036361 0.002296 0.246287 -0.041649 20 O 0.000001 -0.000061 0.246287 -0.041649 -0.036361 0.002296 21 C 0.000002 0.000002 -0.059602 0.006309 -0.059602 0.006309 22 H 0.000000 0.000000 0.003252 0.000260 0.003252 0.000260 23 H 0.000001 0.000001 0.001235 -0.000527 0.001235 -0.000527 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.000368 0.001422 2 C -0.000935 0.005344 0.001171 0.000368 0.001422 3 C 0.000024 -0.049861 0.000408 -0.000444 0.002649 4 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 5 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 6 C -0.049861 0.000024 0.000408 -0.000444 0.002649 7 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 8 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 9 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 10 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 11 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 12 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 13 H -0.000061 0.000001 0.000002 0.000000 0.000001 14 H 0.000001 -0.000061 0.000002 0.000000 0.000001 15 C -0.036361 0.246287 -0.059602 0.003252 0.001235 16 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 17 C 0.246287 -0.036361 -0.059602 0.003252 0.001235 18 H -0.041649 0.002296 0.006309 0.000260 -0.000527 19 O 8.247638 -0.048662 0.264797 -0.034084 -0.049626 20 O -0.048662 8.247638 0.264797 -0.034084 -0.049626 21 C 0.264797 0.264797 4.639606 0.364983 0.358832 22 H -0.034084 -0.034084 0.364983 0.627350 -0.069857 23 H -0.049626 -0.049626 0.358832 -0.069857 0.673620 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147983 4 C -0.276459 5 C -0.276459 6 C -0.147983 7 H 0.131078 8 H 0.131078 9 H 0.131865 10 H 0.135870 11 H 0.135870 12 H 0.131865 13 H 0.146875 14 H 0.146875 15 C 0.129723 16 H 0.133402 17 C 0.129724 18 H 0.133402 19 O -0.508716 20 O -0.508716 21 C 0.211412 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C 0.006286 5 C 0.006286 6 C -0.016118 15 C 0.263126 17 C 0.263126 19 O -0.508716 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035101 2 C -0.035101 3 C 0.049084 4 C 0.091033 5 C 0.091033 6 C 0.049084 7 H 0.011831 8 H 0.011831 9 H -0.043183 10 H -0.042335 11 H -0.042335 12 H -0.043183 13 H -0.040329 14 H -0.040329 15 C 0.434933 16 H -0.070861 17 C 0.434933 18 H -0.070861 19 O -0.688287 20 O -0.688287 21 C 0.839480 22 H -0.079990 23 H -0.093061 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C -0.023271 3 C 0.005901 4 C 0.008369 5 C 0.008369 6 C 0.005901 15 C 0.364073 17 C 0.364073 19 O -0.688287 20 O -0.688287 21 C 0.666429 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7020 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3191 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066103689D+02 E-N=-2.515053747454D+03 KE= 4.960199754228D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 5.895 0.000 125.786 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 --- -5.8775 -0.0006 -0.0005 0.0008 8.7541 9.6999 Low frequencies --- 82.0108 179.8813 221.6573 Diagonal vibrational polarizability: 11.8382290 3.6653902 7.4604405 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 -- 82.0106 179.8766 221.6568 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1512 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 2 6 0.06 0.12 0.03 0.07 0.00 -0.02 -0.03 0.07 0.02 3 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 0.01 0.04 4 6 0.00 -0.07 0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 5 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 6 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 7 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 8 1 0.10 0.17 0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 9 1 0.12 0.04 0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 10 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 11 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 12 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 13 1 -0.05 0.00 -0.25 0.02 0.00 0.09 0.01 -0.19 0.42 14 1 0.05 0.00 0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 15 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 16 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 17 6 0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 18 1 0.18 0.10 0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 19 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 -0.03 -0.02 0.05 20 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 0.03 -0.02 -0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 -0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 0.00 4 5 6 A A A Frequencies -- 223.0799 340.8105 349.4034 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9142 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 2 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 3 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 4 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 5 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 6 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 7 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 8 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 9 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 10 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 11 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 12 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 13 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 14 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 15 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 16 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 17 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 18 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 19 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3576 482.8104 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 5 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 6 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 7 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 8 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 9 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 10 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 11 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 12 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 13 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 14 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 15 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 16 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 17 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 18 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 19 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7860 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 2 6 0.04 0.01 0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 3 6 0.02 0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 4 6 -0.12 0.04 -0.07 0.17 0.08 0.08 0.07 0.01 0.03 5 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 6 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 7 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 8 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 9 1 0.06 0.30 -0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 10 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 11 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 12 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 13 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 14 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 0.09 0.06 0.11 15 6 0.08 0.05 -0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 16 1 0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 17 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 18 1 0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 19 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 20 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 21 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 23 1 0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 13 14 15 A A A Frequencies -- 744.3298 791.6755 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8495 4.4203 6.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 2 6 0.08 0.00 0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 3 6 -0.02 -0.05 0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 4 6 -0.06 0.00 -0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 5 6 -0.06 0.00 -0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 6 6 -0.02 0.05 0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 7 1 -0.36 -0.03 0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 8 1 -0.36 0.03 0.06 0.02 0.07 0.05 0.18 0.04 0.13 9 1 -0.13 -0.05 0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 10 1 -0.01 0.01 -0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 11 1 -0.01 -0.01 -0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 12 1 -0.13 0.05 0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 13 1 -0.08 0.02 -0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 14 1 -0.08 -0.02 -0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 15 6 0.08 -0.14 0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 16 1 0.00 -0.01 -0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 17 6 0.08 0.14 0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 18 1 0.00 0.01 -0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 19 8 0.05 0.40 0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 0.02 0.03 0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 0.04 0.00 0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 0.09 0.00 0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8210 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 2 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 3 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 4 6 0.02 0.09 0.11 0.03 -0.05 0.01 0.10 0.13 0.00 5 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 6 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 7 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 8 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 9 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 10 1 0.37 0.35 -0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 11 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 12 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 13 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 14 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 0.11 0.34 0.17 15 6 0.00 0.06 0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 16 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 17 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 18 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 19 8 0.00 0.03 -0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 20 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 0.02 0.02 0.00 21 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.02 22 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 -0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2200 959.8044 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2337 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 2 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 3 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 4 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 5 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 6 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 7 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 8 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 9 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 10 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 11 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 12 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 13 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 14 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 15 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 16 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 17 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 18 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 19 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 20 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5418 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1210 9.9727 3.6448 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 2 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 3 6 -0.05 -0.05 0.02 0.07 0.01 0.02 0.09 -0.08 0.08 4 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 5 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 6 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 7 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 8 1 0.08 -0.05 -0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 9 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 10 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 11 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 12 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 13 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 14 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 15 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 16 1 0.39 0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 17 6 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 18 1 -0.39 0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 19 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 20 8 0.05 0.11 0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6198 1055.8812 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1449 8.9832 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 2 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 3 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 4 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 5 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 6 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 7 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 8 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 9 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 10 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 11 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 12 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 13 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 14 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 15 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 16 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 17 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 18 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 19 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7000 1114.8400 1140.4470 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0123 0.1833 165.7604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.01 0.03 -0.01 0.01 0.00 0.00 2 6 0.03 0.00 -0.03 -0.01 0.03 0.01 0.01 0.00 0.00 3 6 -0.06 -0.02 -0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 -0.01 -0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 5 6 0.01 -0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 6 6 0.06 -0.02 0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 7 1 0.02 0.07 -0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 8 1 -0.02 0.07 0.02 0.01 0.18 0.11 -0.02 0.03 0.02 9 1 -0.25 -0.02 0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 10 1 0.00 -0.05 0.01 0.26 0.10 0.05 0.03 -0.02 0.02 11 1 0.00 -0.05 -0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 12 1 0.25 -0.02 -0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 13 1 0.04 0.04 0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 14 1 -0.04 0.04 -0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 15 6 0.37 0.03 0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 16 1 0.23 0.23 0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 17 6 -0.37 0.03 -0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 18 1 -0.23 0.23 -0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 19 8 0.18 -0.08 0.11 0.00 0.00 0.02 0.11 -0.05 0.11 20 8 -0.18 -0.08 -0.11 0.00 0.00 -0.02 0.11 0.05 0.11 21 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 -0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 23 1 0.00 -0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8560 1175.9774 1195.8853 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4079 112.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 4 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 5 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 6 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 7 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 8 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 0.03 0.10 0.05 9 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 10 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 11 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 12 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 13 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 14 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 15 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 16 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 17 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 18 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 19 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 20 8 0.01 0.01 0.01 -0.04 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 -0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2290 1223.0205 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 5 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 6 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 7 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 8 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 9 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 10 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 11 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 12 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 13 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 14 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 15 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 16 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 17 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 18 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 19 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8312 1284.1743 1326.5208 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 3 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 5 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 6 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 7 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 8 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 9 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 10 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 11 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 12 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 13 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 14 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 15 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 16 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 17 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 18 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2451 1357.9296 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 2 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 3 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 4 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 5 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 6 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 7 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 8 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 9 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 10 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 11 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 12 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 13 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 14 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.33 0.11 15 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 16 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 17 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 18 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1239 1377.1694 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 2 6 0.00 0.04 0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 3 6 0.01 -0.02 0.02 0.06 0.00 -0.02 0.01 0.04 0.11 4 6 -0.02 0.02 -0.01 0.01 -0.05 0.01 0.02 -0.05 -0.01 5 6 0.02 0.02 0.01 0.01 0.05 0.01 0.02 0.05 -0.01 6 6 -0.01 -0.02 -0.02 0.06 0.00 -0.02 0.01 -0.04 0.11 7 1 0.02 -0.31 0.19 0.01 -0.02 0.01 0.00 0.02 -0.04 8 1 -0.02 -0.31 -0.19 0.01 0.02 0.01 0.00 -0.02 -0.04 9 1 0.01 -0.02 -0.13 -0.41 0.00 0.13 0.01 0.03 -0.41 10 1 0.04 -0.05 0.01 -0.08 0.10 -0.05 -0.16 0.20 -0.09 11 1 -0.04 -0.05 -0.01 -0.08 -0.10 -0.05 -0.16 -0.20 -0.09 12 1 -0.01 -0.02 0.13 -0.41 0.00 0.13 0.01 -0.03 -0.41 13 1 -0.07 -0.11 -0.05 -0.17 -0.18 -0.09 -0.03 -0.07 0.01 14 1 0.07 -0.11 0.05 -0.17 0.18 -0.09 -0.03 0.07 0.01 15 6 -0.05 0.00 0.02 -0.03 0.10 0.01 -0.04 -0.06 0.00 16 1 0.53 -0.02 -0.02 0.31 -0.29 0.16 0.42 0.18 -0.13 17 6 0.05 0.00 -0.02 -0.03 -0.10 0.01 -0.04 0.06 0.00 18 1 -0.53 -0.02 0.02 0.31 0.29 0.16 0.42 -0.18 -0.13 19 8 0.03 -0.02 0.03 -0.01 0.02 -0.02 -0.01 0.00 -0.01 20 8 -0.03 -0.02 -0.03 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 21 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.20 0.00 -0.01 0.00 -0.01 0.03 0.00 0.05 23 1 0.00 0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9340 1457.1113 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.04 0.09 0.01 0.00 0.01 -0.01 -0.01 -0.01 4 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 5 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 6 6 -0.01 0.04 -0.09 -0.01 0.00 -0.01 0.01 -0.01 0.01 7 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 -0.03 0.01 8 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 -0.03 -0.01 9 1 0.00 0.04 -0.23 -0.04 0.00 0.01 0.01 -0.01 0.01 10 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 0.42 0.24 -0.13 11 1 0.08 0.19 0.07 -0.01 0.02 0.01 -0.42 0.24 0.13 12 1 0.00 0.04 0.23 0.04 0.00 -0.01 -0.01 -0.01 -0.01 13 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 -0.13 0.24 -0.41 14 1 -0.01 0.07 0.04 0.02 0.00 0.03 0.13 0.24 0.41 15 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 0.01 0.00 0.00 16 1 0.35 0.18 -0.10 0.21 -0.08 0.01 -0.04 -0.01 0.01 17 6 0.04 -0.04 -0.01 0.05 0.02 0.01 -0.01 0.00 0.00 18 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 0.04 -0.01 -0.01 19 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 0.02 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6847 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 9 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 10 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 11 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 12 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 13 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 14 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 16 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 18 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0873 3042.4300 3046.0032 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7826 1.1446 32.8102 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 0.01 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 5 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.01 -0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 10 1 0.00 0.00 0.00 0.02 0.17 0.46 0.02 0.15 0.42 11 1 0.00 0.00 0.00 -0.02 0.17 -0.46 -0.02 0.15 -0.42 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 13 1 0.00 0.00 0.00 -0.13 0.06 0.10 -0.14 0.06 0.10 14 1 0.00 0.00 0.00 0.13 0.06 -0.10 0.14 0.06 -0.10 15 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.04 16 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 0.03 0.19 0.47 17 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.04 18 1 0.00 -0.01 0.04 0.04 -0.18 0.44 -0.03 0.19 -0.47 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 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9053 3061.7884 3075.8382 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0192 102.5455 88.4814 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 0.01 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 5 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 10 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 11 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 12 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 13 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 14 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 15 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 16 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 17 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 18 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 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 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4875 3098.4027 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5909 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 5 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 6 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 7 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 8 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 9 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 10 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 11 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 12 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 13 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 14 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2456 3185.5565 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 8 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 9 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 10 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379631552.736001703.80598 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150359D-76 -76.822871 -176.891198 Total V=0 0.147900D+16 15.169970 34.930146 Vib (Bot) 0.372499D-90 -90.428875 -208.220180 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111665D+01 0.047917 0.110334 Vib (Bot) 3 0.891766D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885543D+00 -0.052790 -0.121554 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366408D+02 1.563966 3.601164 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172348D+01 0.236407 0.544347 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001425 -0.000043696 0.000021309 2 6 0.000001412 0.000043689 0.000021301 3 6 0.000002120 -0.000024205 -0.000058784 4 6 -0.000011636 -0.000031776 0.000011117 5 6 -0.000011635 0.000031778 0.000011122 6 6 0.000002109 0.000024211 -0.000058799 7 1 0.000001156 0.000010991 0.000005543 8 1 0.000001156 -0.000010987 0.000005541 9 1 0.000002363 0.000015257 0.000005305 10 1 0.000003072 0.000002705 0.000004402 11 1 0.000003073 -0.000002706 0.000004404 12 1 0.000002365 -0.000015255 0.000005307 13 1 0.000009766 -0.000003286 -0.000003648 14 1 0.000009769 0.000003287 -0.000003647 15 6 -0.000055734 0.000082354 -0.000014475 16 1 -0.000008491 0.000007018 0.000005079 17 6 -0.000055735 -0.000082358 -0.000014490 18 1 -0.000008490 -0.000007022 0.000005076 19 8 0.000045125 -0.000011853 0.000043977 20 8 0.000045136 0.000011864 0.000043957 21 6 -0.000004464 -0.000000006 -0.000061577 22 1 0.000015840 -0.000000005 0.000024753 23 1 0.000010300 0.000000003 -0.000002774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082358 RMS 0.000026923 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067042 RMS 0.000011628 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015437 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R10 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R11 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R12 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R14 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R15 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R16 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R17 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R18 2.93627 -0.00007 0.00000 -0.00040 -0.00041 2.93587 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A3 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A4 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A5 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A8 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A9 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A10 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A11 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A12 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A13 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A14 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A15 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A16 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A17 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A18 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A21 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A22 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A23 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A24 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A25 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A26 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A27 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A28 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A29 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A30 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A31 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A32 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A33 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A36 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A44 1.89818 0.00001 0.00000 0.00006 0.00006 1.89823 A45 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D3 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D6 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D7 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D8 -2.13453 0.00000 0.00000 0.00006 0.00006 -2.13448 D9 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D10 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D11 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D12 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D13 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D14 2.13453 0.00000 0.00000 -0.00006 -0.00006 2.13448 D15 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D16 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D17 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D18 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D19 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D20 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D21 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D22 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D23 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D24 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D25 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D26 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D27 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D28 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D29 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D30 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D31 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D32 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D33 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D34 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D37 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D38 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D41 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D42 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D45 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D46 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D47 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D48 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D49 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D50 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D51 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D52 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D53 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D54 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D55 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D56 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D57 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D58 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D59 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D60 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D61 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D64 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D65 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D68 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D69 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D72 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D73 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D74 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D75 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D76 -2.30602 0.00001 0.00000 0.00040 0.00040 -2.30562 D77 0.37487 -0.00001 0.00000 -0.00069 -0.00069 0.37417 D78 2.43389 0.00001 0.00000 -0.00038 -0.00038 2.43351 D79 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D80 -0.37487 0.00001 0.00000 0.00069 0.00069 -0.37417 D81 -2.43389 -0.00001 0.00000 0.00038 0.00038 -2.43351 D82 1.73775 0.00000 0.00000 0.00064 0.00064 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-6.161351D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.556 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0941 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0941 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,17) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,20) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,19) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0472 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2597 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5825 -DE/DX = 0.0 ! ! A9 A(2,3,15) 108.8346 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,15) 106.0766 -DE/DX = 0.0 ! ! A12 A(9,3,15) 109.7826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3728 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5384 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.2239 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.8463 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.98 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.8328 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.8463 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.98 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.5384 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.2239 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2597 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.5825 -DE/DX = 0.0 ! ! A27 A(1,6,17) 108.8346 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.0766 -DE/DX = 0.0 ! ! A30 A(12,6,17) 109.7826 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3555 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(3,15,20) 113.7507 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.2743 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.9214 -DE/DX = 0.0 ! ! A37 A(6,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(6,17,18) 109.3555 -DE/DX = 0.0 ! ! A39 A(6,17,19) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.9214 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.2743 -DE/DX = 0.0 ! ! A43 A(17,19,21) 108.7574 -DE/DX = 0.0 ! ! A44 A(15,20,21) 108.7574 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0348 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8075 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8076 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9498 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9498 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.749 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.0752 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -57.1264 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.2998 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.8761 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.749 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.0752 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 57.1264 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.2998 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.8761 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -122.8248 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 176.3722 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -66.9376 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.7878 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -59.5406 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 57.1495 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -61.971 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 59.7005 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) 176.3907 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -177.2902 -DE/DX = 0.0 ! ! D27 D(2,3,15,17) -54.2164 -DE/DX = 0.0 ! ! D28 D(2,3,15,20) 62.8136 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) -61.0058 -DE/DX = 0.0 ! ! D30 D(4,3,15,17) 62.068 -DE/DX = 0.0 ! ! D31 D(4,3,15,20) 179.098 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) 59.0767 -DE/DX = 0.0 ! ! D33 D(9,3,15,17) -177.8496 -DE/DX = 0.0 ! ! D34 D(9,3,15,20) -60.8196 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.8797 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.573 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.8797 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 118.5473 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.5731 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -118.5473 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.7878 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 61.971 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -176.3723 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.5406 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -59.7006 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 66.9376 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -57.1495 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -176.3907 -DE/DX = 0.0 ! ! D53 D(1,6,17,15) 54.2163 -DE/DX = 0.0 ! ! D54 D(1,6,17,18) 177.2901 -DE/DX = 0.0 ! ! D55 D(1,6,17,19) -62.8136 -DE/DX = 0.0 ! ! D56 D(5,6,17,15) -62.0681 -DE/DX = 0.0 ! ! D57 D(5,6,17,18) 61.0057 -DE/DX = 0.0 ! ! D58 D(5,6,17,19) -179.098 -DE/DX = 0.0 ! ! D59 D(12,6,17,15) 177.8495 -DE/DX = 0.0 ! ! D60 D(12,6,17,18) -59.0767 -DE/DX = 0.0 ! ! D61 D(12,6,17,19) 60.8196 -DE/DX = 0.0 ! ! D62 D(3,15,17,6) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.4961 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 122.4587 -DE/DX = 0.0 ! ! D65 D(16,15,17,6) 121.4961 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -116.0452 -DE/DX = 0.0 ! ! D68 D(20,15,17,6) -122.4586 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 116.0453 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -106.8078 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 132.1254 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 12.8638 -DE/DX = 0.0 ! ! D74 D(6,17,19,21) 106.8078 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -12.8638 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -132.1255 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 21.4783 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) 139.4517 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) -99.5654 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -21.4783 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -139.4516 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 99.5655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d)|C9H12O2|MAS314|10- Dec-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.6277292248,0.6693571297,1.48 72381515|C,-0.6277313118,-0.6693916782,1.4872212515|C,-0.7331209419,-1 .2945554684,0.1156350639|C,-2.03918506,-0.7779790162,-0.5569958911|C,- 2.0391827563,0.7780004335,-0.5569760836|C,-0.7331169519,1.2945558921,0 .1156677709|H,-0.5579633221,1.2777347182,2.3849112552|H,-0.5579672959, -1.2777921632,2.3848789815|H,-0.7141543253,-2.387804045,0.1496810137|H ,-2.1041327487,-1.1685060392,-1.5805508227|H,-2.1041295442,1.168553732 8,-1.580521048|H,-0.7141470011,2.3878035514,0.1497413046|H,-2.90386338 53,1.1697419972,-0.0129157315|H,-2.9038670023,-1.1697318787,-0.0129457 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0.00001030,0.,0.00000277|||@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 13 minutes 13.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 10 18:02:01 2016.