Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6820. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercis e 2\endo product B3YLP opt.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 0.6008 -0.67032 1.4699 C 0.72389 -1.30237 0.09923 C 0.72409 1.30242 0.09862 C 0.60092 0.67106 1.4696 H 0.52292 -1.30903 2.33503 H 0.70668 -2.40841 0.14513 H 0.70716 2.40849 0.14397 H 0.52321 1.31018 2.33444 C 2.0403 0.77304 -0.53679 H 2.90183 1.15573 0.03867 H 2.15643 1.16483 -1.56103 C 2.04022 -0.77353 -0.53636 H 2.90164 -1.156 0.03939 H 2.15642 -1.16593 -1.56036 C -2.32564 0.00002 0.33538 C -0.4278 -0.77944 -0.80244 C -0.4278 0.77925 -0.80265 H -2.10702 0. 1.41245 H -0.40486 -1.23397 -1.81049 H -0.40513 1.23351 -1.81083 H -3.38861 0.00007 0.05951 O -1.72272 1.15205 -0.28329 O -1.72284 -1.15207 -0.28331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,6) 1.1071 estimate D2E/DX2 ! ! R5 R(2,12) 1.5545 estimate D2E/DX2 ! ! R6 R(2,16) 1.5533 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,7) 1.1071 estimate D2E/DX2 ! ! R9 R(3,9) 1.5545 estimate D2E/DX2 ! ! R10 R(3,17) 1.5533 estimate D2E/DX2 ! ! R11 R(4,8) 1.0782 estimate D2E/DX2 ! ! R12 R(9,10) 1.1045 estimate D2E/DX2 ! ! R13 R(9,11) 1.1027 estimate D2E/DX2 ! ! R14 R(9,12) 1.5466 estimate D2E/DX2 ! ! R15 R(12,13) 1.1045 estimate D2E/DX2 ! ! R16 R(12,14) 1.1027 estimate D2E/DX2 ! ! R17 R(15,18) 1.099 estimate D2E/DX2 ! ! R18 R(15,21) 1.0982 estimate D2E/DX2 ! ! R19 R(15,22) 1.4399 estimate D2E/DX2 ! ! R20 R(15,23) 1.44 estimate D2E/DX2 ! ! R21 R(16,17) 1.5587 estimate D2E/DX2 ! ! R22 R(16,19) 1.106 estimate D2E/DX2 ! ! R23 R(16,23) 1.4441 estimate D2E/DX2 ! ! R24 R(17,20) 1.106 estimate D2E/DX2 ! ! R25 R(17,22) 1.4441 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6548 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0046 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3407 estimate D2E/DX2 ! ! A4 A(1,2,6) 112.22 estimate D2E/DX2 ! ! A5 A(1,2,12) 107.2724 estimate D2E/DX2 ! ! A6 A(1,2,16) 108.9426 estimate D2E/DX2 ! ! A7 A(6,2,12) 111.7141 estimate D2E/DX2 ! ! A8 A(6,2,16) 110.4177 estimate D2E/DX2 ! ! A9 A(12,2,16) 106.0205 estimate D2E/DX2 ! ! A10 A(4,3,7) 112.2209 estimate D2E/DX2 ! ! A11 A(4,3,9) 107.2739 estimate D2E/DX2 ! ! A12 A(4,3,17) 108.938 estimate D2E/DX2 ! ! A13 A(7,3,9) 111.7106 estimate D2E/DX2 ! ! A14 A(7,3,17) 110.4203 estimate D2E/DX2 ! ! A15 A(9,3,17) 106.0235 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6527 estimate D2E/DX2 ! ! A17 A(1,4,8) 126.3412 estimate D2E/DX2 ! ! A18 A(3,4,8) 119.0061 estimate D2E/DX2 ! ! A19 A(3,9,10) 109.2386 estimate D2E/DX2 ! ! A20 A(3,9,11) 110.3551 estimate D2E/DX2 ! ! A21 A(3,9,12) 109.9008 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.1824 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.2666 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.8267 estimate D2E/DX2 ! ! A25 A(2,12,9) 109.8986 estimate D2E/DX2 ! ! A26 A(2,12,13) 109.239 estimate D2E/DX2 ! ! A27 A(2,12,14) 110.3562 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.2674 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.8284 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.1806 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.023 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.7419 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.7424 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.2965 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.2954 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.2737 estimate D2E/DX2 ! ! A37 A(2,16,17) 109.6775 estimate D2E/DX2 ! ! A38 A(2,16,19) 112.0446 estimate D2E/DX2 ! ! A39 A(2,16,23) 111.6761 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2571 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.9563 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.898 estimate D2E/DX2 ! ! A43 A(3,17,16) 109.6772 estimate D2E/DX2 ! ! A44 A(3,17,20) 112.0463 estimate D2E/DX2 ! ! A45 A(3,17,22) 111.6741 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2575 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.957 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.8974 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8711 estimate D2E/DX2 ! ! A50 A(15,23,16) 108.8694 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -179.2762 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 57.6618 estimate D2E/DX2 ! ! D3 D(4,1,2,16) -56.6862 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.7168 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -122.3452 estimate D2E/DX2 ! ! D6 D(5,1,2,16) 123.3068 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0015 estimate D2E/DX2 ! ! D8 D(2,1,4,8) 179.9955 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.9909 estimate D2E/DX2 ! ! D10 D(5,1,4,8) 0.003 estimate D2E/DX2 ! ! D11 D(1,2,12,9) -54.7542 estimate D2E/DX2 ! ! D12 D(1,2,12,13) 66.3446 estimate D2E/DX2 ! ! D13 D(1,2,12,14) -177.277 estimate D2E/DX2 ! ! D14 D(6,2,12,9) -178.1278 estimate D2E/DX2 ! ! D15 D(6,2,12,13) -57.029 estimate D2E/DX2 ! ! D16 D(6,2,12,14) 59.3494 estimate D2E/DX2 ! ! D17 D(16,2,12,9) 61.5392 estimate D2E/DX2 ! ! D18 D(16,2,12,13) -177.362 estimate D2E/DX2 ! ! D19 D(16,2,12,14) -60.9836 estimate D2E/DX2 ! ! D20 D(1,2,16,17) 53.7565 estimate D2E/DX2 ! ! D21 D(1,2,16,19) -178.2528 estimate D2E/DX2 ! ! D22 D(1,2,16,23) -62.1614 estimate D2E/DX2 ! ! D23 D(6,2,16,17) 177.4243 estimate D2E/DX2 ! ! D24 D(6,2,16,19) -54.585 estimate D2E/DX2 ! ! D25 D(6,2,16,23) 61.5064 estimate D2E/DX2 ! ! D26 D(12,2,16,17) -61.4033 estimate D2E/DX2 ! ! D27 D(12,2,16,19) 66.5874 estimate D2E/DX2 ! ! D28 D(12,2,16,23) -177.3212 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 179.2795 estimate D2E/DX2 ! ! D30 D(7,3,4,8) -0.7149 estimate D2E/DX2 ! ! D31 D(9,3,4,1) -57.6613 estimate D2E/DX2 ! ! D32 D(9,3,4,8) 122.3443 estimate D2E/DX2 ! ! D33 D(17,3,4,1) 56.6888 estimate D2E/DX2 ! ! D34 D(17,3,4,8) -123.3056 estimate D2E/DX2 ! ! D35 D(4,3,9,10) -66.3517 estimate D2E/DX2 ! ! D36 D(4,3,9,11) 177.2686 estimate D2E/DX2 ! ! D37 D(4,3,9,12) 54.7471 estimate D2E/DX2 ! ! D38 D(7,3,9,10) 57.0219 estimate D2E/DX2 ! ! D39 D(7,3,9,11) -59.3579 estimate D2E/DX2 ! ! D40 D(7,3,9,12) 178.1207 estimate D2E/DX2 ! ! D41 D(17,3,9,10) 177.3581 estimate D2E/DX2 ! ! D42 D(17,3,9,11) 60.9783 estimate D2E/DX2 ! ! D43 D(17,3,9,12) -61.5431 estimate D2E/DX2 ! ! D44 D(4,3,17,16) -53.7763 estimate D2E/DX2 ! ! D45 D(4,3,17,20) 178.2315 estimate D2E/DX2 ! ! D46 D(4,3,17,22) 62.141 estimate D2E/DX2 ! ! D47 D(7,3,17,16) -177.4439 estimate D2E/DX2 ! ! D48 D(7,3,17,20) 54.5639 estimate D2E/DX2 ! ! D49 D(7,3,17,22) -61.5266 estimate D2E/DX2 ! ! D50 D(9,3,17,16) 61.3847 estimate D2E/DX2 ! ! D51 D(9,3,17,20) -66.6075 estimate D2E/DX2 ! ! D52 D(9,3,17,22) 177.302 estimate D2E/DX2 ! ! D53 D(3,9,12,2) 0.0053 estimate D2E/DX2 ! ! D54 D(3,9,12,13) -120.4736 estimate D2E/DX2 ! ! D55 D(3,9,12,14) 122.2484 estimate D2E/DX2 ! ! D56 D(10,9,12,2) 120.4847 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 0.0057 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -117.2723 estimate D2E/DX2 ! ! D59 D(11,9,12,2) -122.2368 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 117.2843 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 0.0063 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 94.1745 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -138.9584 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -24.4214 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -94.1639 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 138.9694 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 24.4317 estimate D2E/DX2 ! ! D68 D(2,16,17,3) 0.0128 estimate D2E/DX2 ! ! D69 D(2,16,17,20) 126.7671 estimate D2E/DX2 ! ! D70 D(2,16,17,22) -120.0877 estimate D2E/DX2 ! ! D71 D(19,16,17,3) -126.7391 estimate D2E/DX2 ! ! D72 D(19,16,17,20) 0.0151 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.1604 estimate D2E/DX2 ! ! D74 D(23,16,17,3) 120.1154 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.1304 estimate D2E/DX2 ! ! D76 D(23,16,17,22) 0.0149 estimate D2E/DX2 ! ! D77 D(2,16,23,15) 103.8747 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -14.8911 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -135.1668 estimate D2E/DX2 ! ! D80 D(3,17,22,15) -103.8982 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 14.8666 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 135.1427 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 0.600799 -0.670319 1.469901 2 6 0 0.723885 -1.302365 0.099225 3 6 0 0.724091 1.302417 0.098616 4 6 0 0.600923 0.671055 1.469601 5 1 0 0.522920 -1.309033 2.335034 6 1 0 0.706683 -2.408412 0.145125 7 1 0 0.707158 2.408491 0.143970 8 1 0 0.523209 1.310175 2.334442 9 6 0 2.040297 0.773044 -0.536791 10 1 0 2.901825 1.155734 0.038673 11 1 0 2.156425 1.164827 -1.561034 12 6 0 2.040219 -0.773534 -0.536361 13 1 0 2.901639 -1.156003 0.039393 14 1 0 2.156419 -1.165929 -1.560362 15 6 0 -2.325640 0.000017 0.335383 16 6 0 -0.427803 -0.779442 -0.802440 17 6 0 -0.427804 0.779254 -0.802653 18 1 0 -2.107022 0.000001 1.412454 19 1 0 -0.404863 -1.233968 -1.810486 20 1 0 -0.405131 1.233514 -1.810833 21 1 0 -3.388606 0.000067 0.059505 22 8 0 -1.722715 1.152046 -0.283285 23 8 0 -1.722842 -1.152074 -0.283310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514393 0.000000 3 C 2.405683 2.604782 0.000000 4 C 1.341374 2.405709 1.514394 0.000000 5 H 1.078182 2.244833 3.444083 2.162361 0.000000 6 H 2.187969 1.107133 3.711161 3.353884 2.457255 7 H 3.353875 3.711163 1.107133 2.187982 4.319108 8 H 2.162362 3.444101 2.244846 1.078176 2.619208 9 C 2.860466 2.538657 1.554470 2.471398 3.858090 10 H 3.267660 3.284713 2.183491 2.752566 4.124020 11 H 3.869664 3.300859 2.196577 3.442114 4.895678 12 C 2.471370 1.554467 2.538693 2.860471 3.291484 13 H 2.752473 2.183487 3.284669 3.267557 3.309334 14 H 3.442104 2.196588 3.300985 3.869723 4.226453 15 C 3.209443 3.324391 3.324630 3.209597 3.718402 16 C 2.496691 1.553330 2.544189 2.885202 3.320856 17 C 2.885098 2.544191 1.553334 2.496623 3.887145 18 H 2.790148 3.381532 3.381961 2.790438 3.079175 19 H 3.477067 2.219402 3.369341 3.924244 4.248735 20 H 3.924244 3.369522 2.219434 3.477032 4.951165 21 H 4.284155 4.313988 4.314154 4.284266 4.710818 22 O 3.434151 3.486588 2.480992 2.950128 4.237379 23 O 2.950448 2.481007 3.486814 3.434586 3.453087 6 7 8 9 10 6 H 0.000000 7 H 4.816903 0.000000 8 H 4.319104 2.457296 0.000000 9 C 3.516418 2.217066 3.291511 0.000000 10 H 4.187257 2.529239 3.309414 1.104464 0.000000 11 H 4.216725 2.560100 4.226494 1.102748 1.764870 12 C 2.217108 3.516416 3.858066 1.546578 2.189773 13 H 2.529336 4.187159 4.123859 2.189776 2.311737 14 H 2.560114 4.216821 4.895709 2.195632 2.915932 15 C 3.877075 3.877531 3.718695 4.518812 5.361913 16 C 2.199655 3.513794 3.887281 2.927849 3.941928 17 C 3.513767 2.199692 3.320793 2.482387 3.454851 18 H 3.914526 3.915289 3.079729 4.647301 5.320859 19 H 2.537571 4.280654 4.951203 3.410162 4.479314 20 H 4.280833 2.537521 4.248646 2.795592 3.789813 21 H 4.751788 4.752149 4.711053 5.515981 6.395743 22 O 4.331555 2.768661 3.452778 3.790537 4.635735 23 O 2.768489 4.331869 4.237929 4.234566 5.178532 11 12 13 14 15 11 H 0.000000 12 C 2.195610 0.000000 13 H 2.915984 1.104454 0.000000 14 H 2.330756 1.102749 1.764842 0.000000 15 C 5.004207 4.518744 5.361757 5.004211 0.000000 16 C 3.321729 2.482331 3.454803 2.720666 2.346057 17 C 2.720670 2.928003 3.942011 3.322058 2.346086 18 H 5.326859 4.647133 5.320557 5.326721 1.099034 19 H 3.518045 2.795321 3.789602 2.574365 3.133186 20 H 2.574624 3.410610 4.479716 3.518750 3.133068 21 H 5.893232 5.515946 6.395630 5.893286 1.098183 22 O 4.084181 4.234569 5.178403 4.695915 1.439944 23 O 4.695670 3.790509 4.635728 4.084081 1.439951 16 17 18 19 20 16 C 0.000000 17 C 1.558696 0.000000 18 H 2.886705 2.886816 0.000000 19 H 1.106018 2.251514 3.848034 0.000000 20 H 2.251524 1.106026 3.848060 2.467482 0.000000 21 H 3.180713 3.180691 1.863579 3.731277 3.731043 22 O 2.382638 1.444130 2.085769 3.124442 2.018927 23 O 1.444118 2.382618 2.085782 2.018921 3.124215 21 22 23 21 H 0.000000 22 O 2.054204 0.000000 23 O 2.054196 2.304120 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 -0.600799 0.670319 1.469901 2 6 0 -0.723885 1.302365 0.099225 3 6 0 -0.724091 -1.302417 0.098616 4 6 0 -0.600923 -0.671055 1.469601 5 1 0 -0.522920 1.309033 2.335034 6 1 0 -0.706683 2.408412 0.145125 7 1 0 -0.707158 -2.408491 0.143970 8 1 0 -0.523209 -1.310175 2.334442 9 6 0 -2.040297 -0.773044 -0.536791 10 1 0 -2.901825 -1.155734 0.038673 11 1 0 -2.156425 -1.164827 -1.561034 12 6 0 -2.040219 0.773534 -0.536361 13 1 0 -2.901639 1.156003 0.039393 14 1 0 -2.156419 1.165929 -1.560362 15 6 0 2.325640 -0.000017 0.335383 16 6 0 0.427803 0.779442 -0.802440 17 6 0 0.427804 -0.779254 -0.802653 18 1 0 2.107022 -0.000001 1.412454 19 1 0 0.404863 1.233968 -1.810486 20 1 0 0.405131 -1.233514 -1.810833 21 1 0 3.388606 -0.000067 0.059505 22 8 0 1.722715 -1.152046 -0.283285 23 8 0 1.722842 1.152074 -0.283310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269258 1.1689256 1.0615176 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 673.3885092169 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= 8.89D-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=164758057. 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) = -500.580888138 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 -19.14337 -10.27060 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18921 -10.18902 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06221 -0.97497 -0.86204 -0.74931 Alpha occ. eigenvalues -- -0.74901 -0.74084 -0.63566 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49653 -0.49607 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43033 -0.42451 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30442 -0.26333 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07642 0.09035 0.11845 0.12090 Alpha virt. eigenvalues -- 0.13805 0.13863 0.14088 0.15923 0.16033 Alpha virt. eigenvalues -- 0.16433 0.18111 0.18348 0.19328 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22029 0.22512 0.23266 0.23913 Alpha virt. eigenvalues -- 0.25364 0.28705 0.30578 0.34317 0.40798 Alpha virt. eigenvalues -- 0.41237 0.48275 0.50693 0.52659 0.53344 Alpha virt. eigenvalues -- 0.53517 0.56051 0.56511 0.58066 0.59861 Alpha virt. eigenvalues -- 0.60459 0.61548 0.63634 0.64229 0.65560 Alpha virt. eigenvalues -- 0.68559 0.68663 0.70674 0.73102 0.74873 Alpha virt. eigenvalues -- 0.79249 0.80416 0.81912 0.82142 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85276 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88540 0.89104 0.90077 0.91517 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95283 0.97226 0.98335 1.01663 Alpha virt. eigenvalues -- 1.06264 1.10887 1.11573 1.14435 1.17299 Alpha virt. eigenvalues -- 1.19062 1.21364 1.26270 1.28297 1.30349 Alpha virt. eigenvalues -- 1.39416 1.39421 1.47805 1.48991 1.50921 Alpha virt. eigenvalues -- 1.58531 1.62195 1.64343 1.68473 1.70446 Alpha virt. eigenvalues -- 1.70813 1.71068 1.74896 1.75292 1.76025 Alpha virt. eigenvalues -- 1.80416 1.82718 1.83028 1.86334 1.86744 Alpha virt. eigenvalues -- 1.92173 1.95433 1.96245 1.96578 1.98463 Alpha virt. eigenvalues -- 2.02640 2.03326 2.05956 2.06117 2.10107 Alpha virt. eigenvalues -- 2.10346 2.13525 2.20948 2.21995 2.22743 Alpha virt. eigenvalues -- 2.24039 2.27066 2.29008 2.30057 2.36055 Alpha virt. eigenvalues -- 2.39371 2.40473 2.43585 2.43879 2.46791 Alpha virt. eigenvalues -- 2.47782 2.54221 2.59411 2.61431 2.65741 Alpha virt. eigenvalues -- 2.66298 2.69370 2.69573 2.70082 2.74809 Alpha virt. eigenvalues -- 2.77578 2.84213 2.86882 2.89205 2.92709 Alpha virt. eigenvalues -- 2.97415 3.13476 4.00058 4.17347 4.18044 Alpha virt. eigenvalues -- 4.26863 4.30015 4.42951 4.43193 4.56431 Alpha virt. eigenvalues -- 4.56628 4.71899 4.98231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947613 0.358606 -0.042517 0.660060 0.369104 -0.036209 2 C 0.358606 5.078285 0.006077 -0.042516 -0.044146 0.369024 3 C -0.042517 0.006077 5.078287 0.358586 0.005173 0.000119 4 C 0.660060 -0.042516 0.358586 4.947593 -0.046765 0.005949 5 H 0.369104 -0.044146 0.005173 -0.046765 0.589128 -0.005897 6 H -0.036209 0.369024 0.000119 0.005949 -0.005897 0.604991 7 H 0.005949 0.000119 0.369024 -0.036209 -0.000128 0.000002 8 H -0.046764 0.005173 -0.044144 0.369105 -0.006059 -0.000128 9 C -0.031490 -0.043302 0.324313 -0.031777 -0.000074 0.005142 10 H 0.002185 0.001585 -0.025615 -0.004830 -0.000019 -0.000131 11 H 0.000990 0.001162 -0.035460 0.005333 0.000019 -0.000145 12 C -0.031783 0.324299 -0.043302 -0.031488 0.003128 -0.035473 13 H -0.004829 -0.025617 0.001583 0.002185 0.000596 -0.002446 14 H 0.005333 -0.035457 0.001163 0.000990 -0.000189 -0.001910 15 C -0.000444 -0.000440 -0.000435 -0.000446 -0.000157 -0.000358 16 C -0.026556 0.340600 -0.047073 -0.027345 0.002319 -0.035650 17 C -0.027341 -0.047076 0.340601 -0.026558 0.000099 0.005010 18 H 0.001994 0.002877 0.002877 0.001984 0.000418 0.000106 19 H 0.005469 -0.057024 0.002811 0.000678 -0.000168 -0.003870 20 H 0.000678 0.002813 -0.057021 0.005470 0.000017 -0.000145 21 H 0.000435 -0.000392 -0.000393 0.000435 -0.000003 -0.000002 22 O -0.001083 0.000025 -0.050809 0.005849 -0.000030 -0.000059 23 O 0.005841 -0.050803 0.000029 -0.001081 0.000197 0.000565 7 8 9 10 11 12 1 C 0.005949 -0.046764 -0.031490 0.002185 0.000990 -0.031783 2 C 0.000119 0.005173 -0.043302 0.001585 0.001162 0.324299 3 C 0.369024 -0.044144 0.324313 -0.025615 -0.035460 -0.043302 4 C -0.036209 0.369105 -0.031777 -0.004830 0.005333 -0.031488 5 H -0.000128 -0.006059 -0.000074 -0.000019 0.000019 0.003128 6 H 0.000002 -0.000128 0.005142 -0.000131 -0.000145 -0.035473 7 H 0.604997 -0.005897 -0.035480 -0.002446 -0.001910 0.005142 8 H -0.005897 0.589123 0.003128 0.000596 -0.000189 -0.000074 9 C -0.035480 0.003128 5.119583 0.365776 0.360637 0.350658 10 H -0.002446 0.000596 0.365776 0.590330 -0.037339 -0.031502 11 H -0.001910 -0.000189 0.360637 -0.037339 0.608070 -0.033267 12 C 0.005142 -0.000074 0.350658 -0.031502 -0.033267 5.119591 13 H -0.000131 -0.000019 -0.031501 -0.010913 0.004491 0.365775 14 H -0.000145 0.000019 -0.033266 0.004490 -0.008947 0.360637 15 C -0.000357 -0.000156 -0.000067 0.000002 -0.000004 -0.000067 16 C 0.005010 0.000099 -0.015260 0.000212 0.001407 -0.036224 17 C -0.035644 0.002319 -0.036223 0.003855 -0.004648 -0.015256 18 H 0.000105 0.000417 -0.000109 0.000002 -0.000003 -0.000109 19 H -0.000145 0.000017 0.000281 0.000020 -0.000351 0.000326 20 H -0.003873 -0.000168 0.000327 -0.000217 0.005099 0.000281 21 H -0.000002 -0.000003 0.000013 0.000000 0.000000 0.000013 22 O 0.000563 0.000197 0.002984 -0.000063 0.000057 0.000216 23 O -0.000059 -0.000030 0.000216 0.000001 0.000001 0.002984 13 14 15 16 17 18 1 C -0.004829 0.005333 -0.000444 -0.026556 -0.027341 0.001994 2 C -0.025617 -0.035457 -0.000440 0.340600 -0.047076 0.002877 3 C 0.001583 0.001163 -0.000435 -0.047073 0.340601 0.002877 4 C 0.002185 0.000990 -0.000446 -0.027345 -0.026558 0.001984 5 H 0.000596 -0.000189 -0.000157 0.002319 0.000099 0.000418 6 H -0.002446 -0.001910 -0.000358 -0.035650 0.005010 0.000106 7 H -0.000131 -0.000145 -0.000357 0.005010 -0.035644 0.000105 8 H -0.000019 0.000019 -0.000156 0.000099 0.002319 0.000417 9 C -0.031501 -0.033266 -0.000067 -0.015260 -0.036223 -0.000109 10 H -0.010913 0.004490 0.000002 0.000212 0.003855 0.000002 11 H 0.004491 -0.008947 -0.000004 0.001407 -0.004648 -0.000003 12 C 0.365775 0.360637 -0.000067 -0.036224 -0.015256 -0.000109 13 H 0.590333 -0.037342 0.000002 0.003856 0.000212 0.000002 14 H -0.037342 0.608069 -0.000004 -0.004649 0.001407 -0.000003 15 C 0.000002 -0.000004 4.664957 -0.054737 -0.054745 0.353331 16 C 0.003856 -0.004649 -0.054737 4.900698 0.324445 0.000770 17 C 0.000212 0.001407 -0.054745 0.324445 4.900697 0.000776 18 H 0.000002 -0.000003 0.353331 0.000770 0.000776 0.656805 19 H -0.000217 0.005101 0.006335 0.365952 -0.032258 -0.000474 20 H 0.000020 -0.000350 0.006334 -0.032261 0.365950 -0.000474 21 H 0.000000 0.000000 0.363687 0.003502 0.003500 -0.058044 22 O 0.000001 0.000001 0.254597 -0.036109 0.239133 -0.049105 23 O -0.000063 0.000057 0.254598 0.239138 -0.036118 -0.049098 19 20 21 22 23 1 C 0.005469 0.000678 0.000435 -0.001083 0.005841 2 C -0.057024 0.002813 -0.000392 0.000025 -0.050803 3 C 0.002811 -0.057021 -0.000393 -0.050809 0.000029 4 C 0.000678 0.005470 0.000435 0.005849 -0.001081 5 H -0.000168 0.000017 -0.000003 -0.000030 0.000197 6 H -0.003870 -0.000145 -0.000002 -0.000059 0.000565 7 H -0.000145 -0.003873 -0.000002 0.000563 -0.000059 8 H 0.000017 -0.000168 -0.000003 0.000197 -0.000030 9 C 0.000281 0.000327 0.000013 0.002984 0.000216 10 H 0.000020 -0.000217 0.000000 -0.000063 0.000001 11 H -0.000351 0.005099 0.000000 0.000057 0.000001 12 C 0.000326 0.000281 0.000013 0.000216 0.002984 13 H -0.000217 0.000020 0.000000 0.000001 -0.000063 14 H 0.005101 -0.000350 0.000000 0.000001 0.000057 15 C 0.006335 0.006334 0.363687 0.254597 0.254598 16 C 0.365952 -0.032261 0.003502 -0.036109 0.239138 17 C -0.032258 0.365950 0.003500 0.239133 -0.036118 18 H -0.000474 -0.000474 -0.058044 -0.049105 -0.049098 19 H 0.615739 -0.004910 0.000138 0.002222 -0.042970 20 H -0.004910 0.615752 0.000139 -0.042975 0.002222 21 H 0.000138 0.000139 0.608221 -0.033379 -0.033378 22 O 0.002222 -0.042975 -0.033379 8.276375 -0.048557 23 O -0.042970 0.002222 -0.033378 -0.048557 8.276356 Mulliken charges: 1 1 C -0.115240 2 C -0.143873 3 C -0.143875 4 C -0.115203 5 H 0.133436 6 H 0.131519 7 H 0.131516 8 H 0.133439 9 C -0.274509 10 H 0.144023 11 H 0.134999 12 C -0.274505 13 H 0.144023 14 H 0.134998 15 C 0.208573 16 C 0.127856 17 C 0.127863 18 H 0.134955 19 H 0.137297 20 H 0.137293 21 H 0.145513 22 O -0.520052 23 O -0.520046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018196 2 C -0.012353 3 C -0.012359 4 C 0.018236 9 C 0.004513 12 C 0.004516 15 C 0.489041 16 C 0.265153 17 C 0.265156 22 O -0.520052 23 O -0.520046 Electronic spatial extent (au): = 1341.6094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7074 Y= 0.0001 Z= 0.1973 Tot= 1.7187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1529 YY= -66.7134 ZZ= -61.9959 XY= 0.0000 XZ= 2.0722 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1988 YY= -1.7593 ZZ= 2.9582 XY= 0.0000 XZ= 2.0722 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7891 YYY= -0.0016 ZZZ= -1.9855 XYY= -6.9863 XXY= -0.0019 XXZ= 3.6045 XZZ= 5.4066 YZZ= 0.0007 YYZ= 1.8672 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8521 YYYY= -449.8717 ZZZZ= -349.8788 XXXY= -0.0033 XXXZ= 5.3601 YYYX= 0.0040 YYYZ= -0.0033 ZZZX= -2.1495 ZZZY= 0.0006 XXYY= -251.4323 XXZZ= -221.3389 YYZZ= -127.8364 XXYZ= 0.0006 YYXZ= -1.2575 ZZXY= -0.0008 N-N= 6.733885092169D+02 E-N=-2.511995423113D+03 KE= 4.958016581281D+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 -0.000472214 0.003010103 -0.006798546 2 6 0.001099851 -0.001533652 -0.004352778 3 6 0.001098967 0.001531834 -0.004349779 4 6 -0.000465088 -0.003017452 -0.006805089 5 1 -0.000521081 0.000151559 0.007340435 6 1 -0.000200350 0.008751333 -0.001310602 7 1 -0.000207663 -0.008752213 -0.001304703 8 1 -0.000524045 -0.000145932 0.007342473 9 6 0.008728344 0.008344159 -0.000706708 10 1 -0.005088705 -0.001275540 -0.003091823 11 1 -0.001661567 -0.000831755 0.002909380 12 6 0.008723958 -0.008348088 -0.000700049 13 1 -0.005083887 0.001274530 -0.003087318 14 1 -0.001664497 0.000836926 0.002907513 15 6 0.020151328 -0.000004262 -0.023199505 16 6 -0.013461870 -0.006308949 0.003767885 17 6 -0.013454345 0.006317706 0.003760524 18 1 -0.007710354 0.000000448 -0.001497447 19 1 0.006647897 0.005506436 0.005076134 20 1 0.006653041 -0.005508815 0.005077749 21 1 0.001509827 -0.000000530 0.008215693 22 8 -0.002047265 -0.012038119 0.005402392 23 8 -0.002050282 0.012040272 0.005404169 ------------------------------------------------------------------- Cartesian Forces: Max 0.023199505 RMS 0.006499853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014012889 RMS 0.002962360 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 0.00621 0.01207 0.01318 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10227 Eigenvalues --- 0.11380 0.11858 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23537 0.24173 Eigenvalues --- 0.25531 0.25751 0.27093 0.27427 0.28072 Eigenvalues --- 0.30084 0.32905 0.32905 0.33024 0.33025 Eigenvalues --- 0.33193 0.33194 0.33380 0.33380 0.33789 Eigenvalues --- 0.33884 0.35832 0.36039 0.36215 0.36216 Eigenvalues --- 0.39001 0.39086 0.50956 RFO step: Lambda=-7.60418708D-03 EMin= 3.63880279D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03185216 RMS(Int)= 0.00079466 Iteration 2 RMS(Cart)= 0.00076475 RMS(Int)= 0.00031454 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 -0.00009 0.00000 -0.00168 -0.00181 2.85998 R2 2.53483 -0.00475 0.00000 -0.01006 -0.01039 2.52444 R3 2.03747 0.00584 0.00000 0.01579 0.01579 2.05326 R4 2.09218 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R5 2.93752 0.00090 0.00000 0.00464 0.00463 2.94215 R6 2.93537 -0.00286 0.00000 -0.01032 -0.01020 2.92516 R7 2.86179 -0.00009 0.00000 -0.00167 -0.00181 2.85998 R8 2.09218 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R9 2.93752 0.00090 0.00000 0.00463 0.00463 2.94215 R10 2.93538 -0.00287 0.00000 -0.01033 -0.01022 2.92516 R11 2.03746 0.00584 0.00000 0.01580 0.01580 2.05325 R12 2.08713 -0.00602 0.00000 -0.01774 -0.01774 2.06940 R13 2.08389 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R14 2.92261 0.00290 0.00000 0.01419 0.01418 2.93679 R15 2.08712 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R16 2.08389 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R17 2.07687 -0.00300 0.00000 -0.00869 -0.00869 2.06819 R18 2.07526 -0.00353 0.00000 -0.01018 -0.01018 2.06509 R19 2.72110 -0.01401 0.00000 -0.03411 -0.03397 2.68714 R20 2.72111 -0.01401 0.00000 -0.03412 -0.03398 2.68713 R21 2.94551 -0.00410 0.00000 -0.01634 -0.01617 2.92934 R22 2.09007 -0.00675 0.00000 -0.01998 -0.01998 2.07009 R23 2.72899 -0.00611 0.00000 -0.01555 -0.01560 2.71339 R24 2.09009 -0.00675 0.00000 -0.01999 -0.01999 2.07009 R25 2.72901 -0.00611 0.00000 -0.01556 -0.01560 2.71341 A1 2.00110 -0.00010 0.00000 -0.00594 -0.00591 1.99519 A2 2.07702 0.00461 0.00000 0.03021 0.03019 2.10721 A3 2.20506 -0.00452 0.00000 -0.02426 -0.02428 2.18078 A4 1.95861 0.00058 0.00000 0.00289 0.00279 1.96140 A5 1.87226 0.00145 0.00000 0.01384 0.01385 1.88610 A6 1.90141 -0.00120 0.00000 0.00086 0.00093 1.90234 A7 1.94978 -0.00170 0.00000 -0.01090 -0.01088 1.93890 A8 1.92715 -0.00051 0.00000 -0.01246 -0.01253 1.91462 A9 1.85041 0.00146 0.00000 0.00684 0.00673 1.85714 A10 1.95862 0.00058 0.00000 0.00288 0.00279 1.96141 A11 1.87228 0.00145 0.00000 0.01384 0.01385 1.88613 A12 1.90133 -0.00120 0.00000 0.00088 0.00095 1.90228 A13 1.94972 -0.00170 0.00000 -0.01087 -0.01085 1.93887 A14 1.92720 -0.00051 0.00000 -0.01249 -0.01256 1.91464 A15 1.85046 0.00146 0.00000 0.00682 0.00671 1.85717 A16 2.00107 -0.00009 0.00000 -0.00592 -0.00589 1.99518 A17 2.20507 -0.00452 0.00000 -0.02427 -0.02429 2.18078 A18 2.07705 0.00461 0.00000 0.03019 0.03018 2.10722 A19 1.90657 0.00021 0.00000 0.00162 0.00168 1.90825 A20 1.92606 -0.00037 0.00000 -0.01056 -0.01061 1.91546 A21 1.91813 -0.00160 0.00000 -0.01081 -0.01082 1.90731 A22 1.85323 -0.00006 0.00000 0.00516 0.00512 1.85835 A23 1.92451 0.00121 0.00000 0.01307 0.01301 1.93753 A24 1.93429 0.00068 0.00000 0.00219 0.00207 1.93636 A25 1.91809 -0.00160 0.00000 -0.01079 -0.01080 1.90729 A26 1.90658 0.00021 0.00000 0.00162 0.00167 1.90825 A27 1.92608 -0.00037 0.00000 -0.01057 -0.01061 1.91547 A28 1.92453 0.00121 0.00000 0.01306 0.01300 1.93753 A29 1.93432 0.00068 0.00000 0.00216 0.00205 1.93637 A30 1.85320 -0.00005 0.00000 0.00519 0.00515 1.85835 A31 2.02498 -0.00734 0.00000 -0.07053 -0.07051 1.95447 A32 1.91536 0.00086 0.00000 0.00903 0.00875 1.92411 A33 1.91537 0.00086 0.00000 0.00903 0.00875 1.92412 A34 1.87268 0.00102 0.00000 0.01709 0.01642 1.88909 A35 1.87266 0.00102 0.00000 0.01708 0.01641 1.88907 A36 1.85483 0.00460 0.00000 0.02644 0.02612 1.88094 A37 1.91423 0.00013 0.00000 -0.00344 -0.00355 1.91068 A38 1.95555 -0.00292 0.00000 -0.03968 -0.04112 1.91443 A39 1.94911 0.00291 0.00000 0.03657 0.03647 1.98558 A40 1.99416 -0.00024 0.00000 -0.02968 -0.03099 1.96317 A41 1.83183 -0.00145 0.00000 0.00246 0.00222 1.83405 A42 1.81336 0.00194 0.00000 0.04138 0.04217 1.85553 A43 1.91423 0.00013 0.00000 -0.00344 -0.00355 1.91068 A44 1.95558 -0.00292 0.00000 -0.03967 -0.04111 1.91447 A45 1.94908 0.00291 0.00000 0.03655 0.03644 1.98552 A46 1.99417 -0.00024 0.00000 -0.02968 -0.03099 1.96318 A47 1.83185 -0.00145 0.00000 0.00245 0.00220 1.83405 A48 1.81335 0.00194 0.00000 0.04141 0.04220 1.85555 A49 1.90016 -0.00075 0.00000 -0.01071 -0.01048 1.88968 A50 1.90013 -0.00075 0.00000 -0.01072 -0.01048 1.88965 D1 -3.12896 0.00028 0.00000 0.00523 0.00530 -3.12366 D2 1.00639 0.00104 0.00000 0.00751 0.00756 1.01394 D3 -0.98936 -0.00083 0.00000 -0.00807 -0.00810 -0.99746 D4 0.01251 0.00022 0.00000 0.00743 0.00751 0.02002 D5 -2.13533 0.00098 0.00000 0.00972 0.00976 -2.12556 D6 2.15211 -0.00089 0.00000 -0.00586 -0.00589 2.14622 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D8 3.14151 -0.00006 0.00000 0.00236 0.00228 -3.13939 D9 -3.14143 0.00006 0.00000 -0.00241 -0.00232 3.13943 D10 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D11 -0.95564 -0.00017 0.00000 -0.00505 -0.00510 -0.96075 D12 1.15793 0.00045 0.00000 0.00533 0.00520 1.16313 D13 -3.09407 0.00029 0.00000 0.00650 0.00632 -3.08774 D14 -3.10892 -0.00081 0.00000 -0.01118 -0.01105 -3.11997 D15 -0.99534 -0.00019 0.00000 -0.00080 -0.00075 -0.99609 D16 1.03584 -0.00034 0.00000 0.00038 0.00038 1.03622 D17 1.07406 -0.00015 0.00000 0.00584 0.00606 1.08012 D18 -3.09555 0.00048 0.00000 0.01622 0.01637 -3.07918 D19 -1.06437 0.00032 0.00000 0.01739 0.01749 -1.04688 D20 0.93823 0.00087 0.00000 0.00932 0.00928 0.94750 D21 -3.11110 -0.00160 0.00000 -0.06330 -0.06265 3.10943 D22 -1.08492 0.00085 0.00000 -0.01319 -0.01333 -1.09825 D23 3.09664 0.00044 0.00000 0.00529 0.00518 3.10182 D24 -0.95269 -0.00202 0.00000 -0.06733 -0.06675 -1.01944 D25 1.07349 0.00043 0.00000 -0.01722 -0.01742 1.05607 D26 -1.07169 -0.00100 0.00000 -0.01067 -0.01082 -1.08251 D27 1.16217 -0.00346 0.00000 -0.08329 -0.08275 1.07942 D28 -3.09484 -0.00101 0.00000 -0.03318 -0.03342 -3.12826 D29 3.12902 -0.00028 0.00000 -0.00527 -0.00534 3.12368 D30 -0.01248 -0.00022 0.00000 -0.00744 -0.00751 -0.01999 D31 -1.00638 -0.00104 0.00000 -0.00752 -0.00756 -1.01394 D32 2.13531 -0.00098 0.00000 -0.00969 -0.00973 2.12558 D33 0.98941 0.00083 0.00000 0.00805 0.00808 0.99748 D34 -2.15209 0.00089 0.00000 0.00587 0.00591 -2.14618 D35 -1.15806 -0.00045 0.00000 -0.00534 -0.00522 -1.16327 D36 3.09392 -0.00029 0.00000 -0.00648 -0.00631 3.08761 D37 0.95552 0.00017 0.00000 0.00505 0.00510 0.96061 D38 0.99522 0.00019 0.00000 0.00079 0.00074 0.99596 D39 -1.03599 0.00034 0.00000 -0.00035 -0.00035 -1.03634 D40 3.10879 0.00081 0.00000 0.01118 0.01106 3.11985 D41 3.09548 -0.00048 0.00000 -0.01625 -0.01640 3.07908 D42 1.06427 -0.00032 0.00000 -0.01739 -0.01749 1.04678 D43 -1.07413 0.00014 0.00000 -0.00586 -0.00609 -1.08022 D44 -0.93857 -0.00086 0.00000 -0.00921 -0.00917 -0.94774 D45 3.11073 0.00160 0.00000 0.06340 0.06275 -3.10971 D46 1.08457 -0.00085 0.00000 0.01326 0.01340 1.09796 D47 -3.09698 -0.00044 0.00000 -0.00518 -0.00506 -3.10204 D48 0.95232 0.00202 0.00000 0.06744 0.06686 1.01918 D49 -1.07384 -0.00043 0.00000 0.01730 0.01750 -1.05634 D50 1.07136 0.00100 0.00000 0.01078 0.01093 1.08229 D51 -1.16252 0.00346 0.00000 0.08339 0.08285 -1.07967 D52 3.09450 0.00101 0.00000 0.03326 0.03349 3.12800 D53 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D54 -2.10266 0.00000 0.00000 -0.00341 -0.00335 -2.10601 D55 2.13364 -0.00110 0.00000 -0.01920 -0.01919 2.11445 D56 2.10285 0.00000 0.00000 0.00341 0.00335 2.10620 D57 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D58 -2.04679 -0.00109 0.00000 -0.01579 -0.01584 -2.06263 D59 -2.13343 0.00110 0.00000 0.01919 0.01918 -2.11426 D60 2.04700 0.00109 0.00000 0.01578 0.01583 2.06283 D61 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D62 1.64365 0.00378 0.00000 0.04772 0.04789 1.69154 D63 -2.42528 -0.00414 0.00000 -0.02283 -0.02323 -2.44851 D64 -0.42623 -0.00031 0.00000 0.01722 0.01706 -0.40918 D65 -1.64347 -0.00378 0.00000 -0.04774 -0.04791 -1.69138 D66 2.42547 0.00414 0.00000 0.02281 0.02322 2.44869 D67 0.42641 0.00031 0.00000 -0.01724 -0.01708 0.40934 D68 0.00022 0.00000 0.00000 -0.00006 -0.00006 0.00016 D69 2.21250 -0.00401 0.00000 -0.07960 -0.07926 2.13324 D70 -2.09593 -0.00268 0.00000 -0.04283 -0.04270 -2.13863 D71 -2.21201 0.00401 0.00000 0.07949 0.07914 -2.13287 D72 0.00026 0.00000 0.00000 -0.00005 -0.00005 0.00022 D73 1.97502 0.00134 0.00000 0.03672 0.03651 2.01153 D74 2.09641 0.00267 0.00000 0.04274 0.04261 2.13902 D75 -1.97450 -0.00134 0.00000 -0.03680 -0.03658 -2.01108 D76 0.00026 0.00000 0.00000 -0.00002 -0.00002 0.00024 D77 1.81296 0.00154 0.00000 0.03110 0.03120 1.84416 D78 -0.25990 0.00074 0.00000 0.01461 0.01434 -0.24556 D79 -2.35911 0.00077 0.00000 0.02815 0.02891 -2.33020 D80 -1.81337 -0.00154 0.00000 -0.03103 -0.03114 -1.84451 D81 0.25947 -0.00074 0.00000 -0.01457 -0.01430 0.24517 D82 2.35869 -0.00077 0.00000 -0.02810 -0.02886 2.32982 Item Value Threshold Converged? Maximum Force 0.014013 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.176777 0.001800 NO RMS Displacement 0.031893 0.001200 NO Predicted change in Energy=-4.141350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622003 -0.667595 1.485502 2 6 0 0.729384 -1.291101 0.110659 3 6 0 0.729567 1.291132 0.110063 4 6 0 0.622115 0.668282 1.485199 5 1 0 0.554519 -1.289817 2.373673 6 1 0 0.708349 -2.383629 0.146252 7 1 0 0.708733 2.383680 0.145140 8 1 0 0.554746 1.290916 2.373088 9 6 0 2.041588 0.776802 -0.551796 10 1 0 2.903241 1.169575 -0.001814 11 1 0 2.119724 1.168968 -1.574212 12 6 0 2.041520 -0.777277 -0.551367 13 1 0 2.903085 -1.169822 -0.001083 14 1 0 2.119722 -1.170017 -1.573557 15 6 0 -2.343220 0.000046 0.290454 16 6 0 -0.435197 -0.775173 -0.768919 17 6 0 -0.435170 0.774968 -0.769164 18 1 0 -2.200569 0.000071 1.375555 19 1 0 -0.349688 -1.194217 -1.777426 20 1 0 -0.349865 1.193694 -1.777823 21 1 0 -3.401239 0.000088 0.016955 22 8 0 -1.734569 1.148714 -0.285833 23 8 0 -1.734712 -1.148725 -0.285779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513434 0.000000 3 C 2.395833 2.582233 0.000000 4 C 1.335878 2.395841 1.513436 0.000000 5 H 1.086537 2.269760 3.437421 2.151303 0.000000 6 H 2.178490 1.093310 3.675001 3.333823 2.486261 7 H 3.333823 3.675001 1.093310 2.178498 4.299386 8 H 2.151302 3.437426 2.269768 1.086535 2.580733 9 C 2.872645 2.537115 1.556918 2.485163 3.878229 10 H 3.285019 3.285305 2.179943 2.768761 4.148257 11 H 3.870139 3.289951 2.187291 3.442893 4.907268 12 C 2.485135 1.556919 2.537130 2.872622 3.321104 13 H 2.768664 2.179947 3.285244 3.284888 3.342099 14 H 3.442881 2.187301 3.290040 3.870163 4.247922 15 C 3.265950 3.337706 3.337883 3.266063 3.794791 16 C 2.492319 1.547930 2.529604 2.877936 3.334708 17 C 2.877867 2.529608 1.547927 2.492265 3.888476 18 H 2.902546 3.442631 3.442964 2.902769 3.201649 19 H 3.445027 2.176843 3.302176 3.880467 4.249512 20 H 3.880491 3.302325 2.176874 3.445013 4.921448 21 H 4.334617 4.328741 4.328859 4.334697 4.781840 22 O 3.462663 3.490125 2.499797 2.986860 4.273093 23 O 2.987143 2.499841 3.490310 3.463021 3.511861 6 7 8 9 10 6 H 0.000000 7 H 4.767310 0.000000 8 H 4.299381 2.486282 0.000000 9 C 3.500446 2.200972 3.321139 0.000000 10 H 4.179083 2.512272 3.342202 1.095078 0.000000 11 H 4.192007 2.534283 4.247965 1.097831 1.756796 12 C 2.200996 3.500443 3.878191 1.554080 2.198819 13 H 2.512349 4.178988 4.148086 2.198820 2.339397 14 H 2.534280 4.192085 4.907276 2.200047 2.925400 15 C 3.874890 3.875209 3.794986 4.532028 5.383174 16 C 2.175400 3.481728 3.888563 2.930910 3.938992 17 C 3.481718 2.175413 3.334649 2.486279 3.448120 18 H 3.956641 3.957215 3.202048 4.723758 5.414218 19 H 2.496934 4.197364 4.921449 3.332459 4.395663 20 H 4.197514 2.496895 4.249451 2.719556 3.706411 21 H 4.752636 4.752875 4.781989 5.527308 6.412061 22 O 4.316480 2.771391 3.511559 3.803738 4.646545 23 O 2.771315 4.316712 4.273528 4.247218 5.192856 11 12 13 14 15 11 H 0.000000 12 C 2.200045 0.000000 13 H 2.925462 1.095078 0.000000 14 H 2.338985 1.097831 1.756796 0.000000 15 C 4.976065 4.531980 5.383056 4.976086 0.000000 16 C 3.309955 2.486254 3.448107 2.707573 2.315985 17 C 2.707549 2.931023 3.939048 3.310210 2.316019 18 H 5.360258 4.723623 5.413969 5.360156 1.094438 19 H 3.424023 2.719363 3.706281 2.477929 3.110717 20 H 2.478091 3.332813 4.395986 3.424575 3.110631 21 H 5.863372 5.527289 6.411982 5.863437 1.092798 22 O 4.063977 4.247212 5.192738 4.678708 1.421971 23 O 4.678508 3.803741 4.646575 4.063925 1.421970 16 17 18 19 20 16 C 0.000000 17 C 1.550141 0.000000 18 H 2.883801 2.883906 0.000000 19 H 1.095444 2.213953 3.846215 0.000000 20 H 2.213957 1.095446 3.846249 2.387911 0.000000 21 H 3.164812 3.164804 1.813120 3.736059 3.735881 22 O 2.371304 1.435873 2.072860 3.103558 2.036041 23 O 1.435864 2.371300 2.072868 2.036019 3.103373 21 22 23 21 H 0.000000 22 O 2.046659 0.000000 23 O 2.046639 2.297439 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 -0.631169 0.667654 1.479457 2 6 0 -0.730594 1.291099 0.103988 3 6 0 -0.730752 -1.291134 0.103505 4 6 0 -0.631268 -0.668223 1.479213 5 1 0 -0.568833 1.289915 2.367977 6 1 0 -0.709775 2.383628 0.139654 7 1 0 -0.710113 -2.383681 0.138751 8 1 0 -0.569036 -1.290817 2.367505 9 6 0 -2.038924 -0.776845 -0.565962 10 1 0 -2.903743 -1.169601 -0.020960 11 1 0 -2.111136 -1.169057 -1.588795 12 6 0 -2.038871 0.777234 -0.565601 13 1 0 -2.903610 1.169796 -0.020331 14 1 0 -2.111157 1.169928 -1.588244 15 6 0 2.340928 -0.000015 0.301626 16 6 0 0.439064 0.775141 -0.768810 17 6 0 0.439052 -0.774999 -0.768986 18 1 0 2.191997 0.000008 1.385883 19 1 0 0.359392 1.194140 -1.777814 20 1 0 0.359590 -1.193771 -1.778104 21 1 0 3.400513 -0.000060 0.034257 22 8 0 1.735634 -1.148713 -0.278124 23 8 0 1.735757 1.148726 -0.278171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391268 1.1591025 1.0567624 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 674.1569887956 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo product B3YLP opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000021 0.003048 -0.000003 Ang= 0.35 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=164758057. 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) = -500.585293415 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.000044604 -0.003888587 -0.001276006 2 6 0.000118792 -0.000413507 0.000880927 3 6 0.000118735 0.000413475 0.000881561 4 6 -0.000040160 0.003887432 -0.001280127 5 1 -0.000089268 0.001080809 0.000857897 6 1 0.000088588 -0.000380109 -0.000026595 7 1 0.000085915 0.000379859 -0.000025453 8 1 -0.000090429 -0.001079788 0.000858333 9 6 0.000741835 0.001042525 -0.000621865 10 1 -0.000689745 -0.000213137 0.000186435 11 1 -0.000556348 -0.000226714 0.000033558 12 6 0.000741133 -0.001043763 -0.000621665 13 1 -0.000690520 0.000213501 0.000186777 14 1 -0.000556816 0.000227119 0.000033346 15 6 0.007237920 -0.000002166 -0.008425624 16 6 -0.005348106 -0.002336472 0.001617452 17 6 -0.005349527 0.002337158 0.001620730 18 1 -0.002036614 0.000000463 0.002529261 19 1 0.001184732 0.000411369 -0.000782289 20 1 0.001186628 -0.000412218 -0.000782002 21 1 -0.002179627 0.000000648 0.002025447 22 8 0.003082820 -0.005465269 0.001063014 23 8 0.003084668 0.005467373 0.001066889 ------------------------------------------------------------------- Cartesian Forces: Max 0.008425624 RMS 0.002242625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005050200 RMS 0.000915430 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=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3557D-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 0.01177 0.01313 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09281 0.09748 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20633 0.23436 0.24214 Eigenvalues --- 0.25527 0.25744 0.27025 0.27415 0.28049 Eigenvalues --- 0.30100 0.31998 0.32905 0.32981 0.33025 Eigenvalues --- 0.33186 0.33194 0.33358 0.33380 0.33845 Eigenvalues --- 0.34375 0.34768 0.35892 0.36215 0.36247 Eigenvalues --- 0.38945 0.39034 0.51773 RFO step: Lambda=-5.06283765D-04 EMin= 3.65826104D-03 Quartic linear search produced a step of 0.17045. Iteration 1 RMS(Cart)= 0.00721097 RMS(Int)= 0.00008175 Iteration 2 RMS(Cart)= 0.00005033 RMS(Int)= 0.00006315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85998 -0.00047 -0.00031 -0.00168 -0.00201 2.85797 R2 2.52444 0.00257 -0.00177 0.00622 0.00439 2.52883 R3 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R4 2.06606 0.00038 -0.00445 0.00412 -0.00034 2.06572 R5 2.94215 -0.00008 0.00079 -0.00103 -0.00024 2.94191 R6 2.92516 -0.00014 -0.00174 0.00077 -0.00095 2.92422 R7 2.85998 -0.00047 -0.00031 -0.00168 -0.00201 2.85797 R8 2.06606 0.00038 -0.00445 0.00412 -0.00034 2.06572 R9 2.94215 -0.00007 0.00079 -0.00103 -0.00024 2.94191 R10 2.92516 -0.00014 -0.00174 0.00078 -0.00095 2.92421 R11 2.05325 0.00009 0.00269 -0.00139 0.00130 2.05456 R12 2.06940 -0.00053 -0.00302 0.00003 -0.00299 2.06640 R13 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R14 2.93679 0.00115 0.00242 0.00262 0.00504 2.94183 R15 2.06940 -0.00053 -0.00302 0.00003 -0.00299 2.06641 R16 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07347 R17 2.06819 0.00224 -0.00148 0.00869 0.00720 2.07539 R18 2.06509 0.00160 -0.00173 0.00661 0.00487 2.06996 R19 2.68714 -0.00398 -0.00579 -0.00935 -0.01509 2.67205 R20 2.68713 -0.00398 -0.00579 -0.00935 -0.01509 2.67204 R21 2.92934 0.00011 -0.00276 0.00525 0.00250 2.93184 R22 2.07009 0.00065 -0.00341 0.00444 0.00103 2.07112 R23 2.71339 -0.00505 -0.00266 -0.01310 -0.01577 2.69762 R24 2.07009 0.00065 -0.00341 0.00444 0.00103 2.07112 R25 2.71341 -0.00505 -0.00266 -0.01310 -0.01577 2.69763 A1 1.99519 -0.00003 -0.00101 0.00279 0.00178 1.99697 A2 2.10721 0.00143 0.00515 0.00590 0.01104 2.11825 A3 2.18078 -0.00140 -0.00414 -0.00868 -0.01282 2.16796 A4 1.96140 -0.00001 0.00048 0.00273 0.00318 1.96458 A5 1.88610 0.00029 0.00236 0.00012 0.00246 1.88857 A6 1.90234 -0.00003 0.00016 -0.00150 -0.00133 1.90101 A7 1.93890 0.00019 -0.00185 0.00172 -0.00013 1.93877 A8 1.91462 0.00035 -0.00214 0.00411 0.00195 1.91657 A9 1.85714 -0.00084 0.00115 -0.00786 -0.00674 1.85040 A10 1.96141 -0.00001 0.00047 0.00272 0.00317 1.96458 A11 1.88613 0.00029 0.00236 0.00011 0.00246 1.88859 A12 1.90228 -0.00002 0.00016 -0.00148 -0.00130 1.90097 A13 1.93887 0.00019 -0.00185 0.00174 -0.00010 1.93877 A14 1.91464 0.00035 -0.00214 0.00410 0.00194 1.91658 A15 1.85717 -0.00084 0.00114 -0.00787 -0.00675 1.85041 A16 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A17 2.18078 -0.00140 -0.00414 -0.00868 -0.01282 2.16796 A18 2.10722 0.00143 0.00514 0.00589 0.01103 2.11825 A19 1.90825 -0.00025 0.00029 -0.00365 -0.00336 1.90489 A20 1.91546 -0.00019 -0.00181 -0.00207 -0.00388 1.91157 A21 1.90731 0.00017 -0.00184 0.00313 0.00128 1.90859 A22 1.85835 0.00031 0.00087 0.00499 0.00585 1.86420 A23 1.93753 -0.00001 0.00222 -0.00104 0.00117 1.93870 A24 1.93636 -0.00003 0.00035 -0.00148 -0.00114 1.93522 A25 1.90729 0.00017 -0.00184 0.00314 0.00130 1.90859 A26 1.90825 -0.00025 0.00029 -0.00367 -0.00337 1.90488 A27 1.91547 -0.00019 -0.00181 -0.00207 -0.00388 1.91159 A28 1.93753 -0.00001 0.00222 -0.00104 0.00117 1.93869 A29 1.93637 -0.00003 0.00035 -0.00147 -0.00114 1.93522 A30 1.85835 0.00031 0.00088 0.00499 0.00586 1.86420 A31 1.95447 -0.00240 -0.01202 -0.01938 -0.03138 1.92309 A32 1.92411 0.00046 0.00149 0.00392 0.00532 1.92943 A33 1.92412 0.00046 0.00149 0.00393 0.00533 1.92945 A34 1.88909 0.00062 0.00280 0.00624 0.00885 1.89795 A35 1.88907 0.00063 0.00280 0.00625 0.00886 1.89793 A36 1.88094 0.00032 0.00445 -0.00022 0.00415 1.88509 A37 1.91068 0.00037 -0.00061 0.00247 0.00184 1.91253 A38 1.91443 -0.00037 -0.00701 0.00028 -0.00701 1.90742 A39 1.98558 0.00006 0.00622 -0.00597 0.00024 1.98582 A40 1.96317 -0.00019 -0.00528 -0.00187 -0.00738 1.95579 A41 1.83405 -0.00065 0.00038 -0.00266 -0.00234 1.83172 A42 1.85553 0.00078 0.00719 0.00755 0.01489 1.87042 A43 1.91068 0.00037 -0.00060 0.00247 0.00185 1.91253 A44 1.91447 -0.00037 -0.00701 0.00027 -0.00702 1.90745 A45 1.98552 0.00006 0.00621 -0.00596 0.00024 1.98576 A46 1.96318 -0.00019 -0.00528 -0.00188 -0.00740 1.95578 A47 1.83405 -0.00065 0.00038 -0.00265 -0.00233 1.83172 A48 1.85555 0.00078 0.00719 0.00755 0.01489 1.87044 A49 1.88968 0.00053 -0.00179 0.00363 0.00190 1.89158 A50 1.88965 0.00053 -0.00179 0.00365 0.00192 1.89157 D1 -3.12366 0.00002 0.00090 -0.00192 -0.00100 -3.12466 D2 1.01394 -0.00041 0.00129 -0.00597 -0.00468 1.00927 D3 -0.99746 0.00044 -0.00138 0.00403 0.00265 -0.99481 D4 0.02002 0.00000 0.00128 -0.00306 -0.00176 0.01825 D5 -2.12556 -0.00043 0.00166 -0.00710 -0.00544 -2.13100 D6 2.14622 0.00042 -0.00100 0.00290 0.00189 2.14811 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D8 -3.13939 -0.00003 0.00039 -0.00122 -0.00084 -3.14023 D9 3.13943 0.00003 -0.00040 0.00120 0.00081 3.14024 D10 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D11 -0.96075 0.00027 -0.00087 0.00557 0.00469 -0.95605 D12 1.16313 0.00020 0.00089 0.00396 0.00482 1.16796 D13 -3.08774 0.00032 0.00108 0.00669 0.00774 -3.08000 D14 -3.11997 -0.00004 -0.00188 0.00095 -0.00090 -3.12087 D15 -0.99609 -0.00010 -0.00013 -0.00065 -0.00077 -0.99686 D16 1.03622 0.00001 0.00006 0.00208 0.00215 1.03837 D17 1.08012 -0.00006 0.00103 -0.00017 0.00090 1.08102 D18 -3.07918 -0.00012 0.00279 -0.00178 0.00103 -3.07815 D19 -1.04688 0.00000 0.00298 0.00095 0.00395 -1.04293 D20 0.94750 -0.00020 0.00158 -0.00413 -0.00256 0.94495 D21 3.10943 -0.00044 -0.01068 -0.00463 -0.01519 3.09425 D22 -1.09825 0.00033 -0.00227 0.00127 -0.00101 -1.09926 D23 3.10182 0.00000 0.00088 0.00094 0.00180 3.10362 D24 -1.01944 -0.00024 -0.01138 0.00044 -0.01083 -1.03027 D25 1.05607 0.00053 -0.00297 0.00635 0.00335 1.05941 D26 -1.08251 -0.00008 -0.00184 0.00065 -0.00123 -1.08374 D27 1.07942 -0.00031 -0.01410 0.00015 -0.01386 1.06556 D28 -3.12826 0.00046 -0.00570 0.00605 0.00032 -3.12794 D29 3.12368 -0.00002 -0.00091 0.00191 0.00098 3.12465 D30 -0.01999 0.00000 -0.00128 0.00304 0.00175 -0.01824 D31 -1.01394 0.00041 -0.00129 0.00597 0.00467 -1.00927 D32 2.12558 0.00043 -0.00166 0.00710 0.00545 2.13102 D33 0.99748 -0.00044 0.00138 -0.00404 -0.00267 0.99482 D34 -2.14618 -0.00042 0.00101 -0.00290 -0.00189 -2.14808 D35 -1.16327 -0.00020 -0.00089 -0.00393 -0.00479 -1.16807 D36 3.08761 -0.00032 -0.00108 -0.00666 -0.00771 3.07990 D37 0.96061 -0.00026 0.00087 -0.00553 -0.00465 0.95596 D38 0.99596 0.00010 0.00013 0.00068 0.00080 0.99676 D39 -1.03634 -0.00001 -0.00006 -0.00205 -0.00212 -1.03846 D40 3.11985 0.00004 0.00188 -0.00092 0.00094 3.12079 D41 3.07908 0.00012 -0.00280 0.00180 -0.00101 3.07807 D42 1.04678 0.00000 -0.00298 -0.00093 -0.00393 1.04285 D43 -1.08022 0.00006 -0.00104 0.00020 -0.00087 -1.08109 D44 -0.94774 0.00020 -0.00156 0.00421 0.00265 -0.94509 D45 -3.10971 0.00044 0.01070 0.00473 0.01530 -3.09440 D46 1.09796 -0.00033 0.00228 -0.00117 0.00112 1.09909 D47 -3.10204 0.00000 -0.00086 -0.00086 -0.00170 -3.10374 D48 1.01918 0.00024 0.01140 -0.00034 0.01095 1.03013 D49 -1.05634 -0.00053 0.00298 -0.00624 -0.00323 -1.05956 D50 1.08229 0.00008 0.00186 -0.00058 0.00132 1.08361 D51 -1.07967 0.00031 0.01412 -0.00006 0.01397 -1.06570 D52 3.12800 -0.00046 0.00571 -0.00596 -0.00021 3.12779 D53 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D54 -2.10601 0.00021 -0.00057 0.00314 0.00258 -2.10343 D55 2.11445 -0.00015 -0.00327 -0.00148 -0.00475 2.10970 D56 2.10620 -0.00021 0.00057 -0.00318 -0.00263 2.10358 D57 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D58 -2.06263 -0.00036 -0.00270 -0.00463 -0.00735 -2.06997 D59 -2.11426 0.00015 0.00327 0.00143 0.00470 -2.10956 D60 2.06283 0.00036 0.00270 0.00460 0.00731 2.07014 D61 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D62 1.69154 0.00108 0.00816 0.01030 0.01852 1.71007 D63 -2.44851 -0.00119 -0.00396 -0.00716 -0.01124 -2.45975 D64 -0.40918 0.00005 0.00291 0.00336 0.00625 -0.40293 D65 -1.69138 -0.00108 -0.00817 -0.01034 -0.01857 -1.70994 D66 2.44869 0.00119 0.00396 0.00711 0.01118 2.45987 D67 0.40934 -0.00005 -0.00291 -0.00340 -0.00629 0.40304 D68 0.00016 0.00000 -0.00001 -0.00005 -0.00006 0.00010 D69 2.13324 -0.00034 -0.01351 0.00078 -0.01266 2.12058 D70 -2.13863 0.00011 -0.00728 0.00728 0.00002 -2.13860 D71 -2.13287 0.00034 0.01349 -0.00090 0.01252 -2.12035 D72 0.00022 0.00000 -0.00001 -0.00007 -0.00008 0.00014 D73 2.01153 0.00045 0.00622 0.00643 0.01261 2.02414 D74 2.13902 -0.00012 0.00726 -0.00740 -0.00016 2.13886 D75 -2.01108 -0.00045 -0.00624 -0.00657 -0.01276 -2.02384 D76 0.00024 0.00000 0.00000 -0.00007 -0.00007 0.00016 D77 1.84416 0.00018 0.00532 0.00006 0.00539 1.84955 D78 -0.24556 0.00013 0.00244 0.00215 0.00454 -0.24102 D79 -2.33020 0.00029 0.00493 0.00200 0.00707 -2.32312 D80 -1.84451 -0.00018 -0.00531 0.00003 -0.00528 -1.84979 D81 0.24517 -0.00013 -0.00244 -0.00203 -0.00442 0.24075 D82 2.32982 -0.00029 -0.00492 -0.00189 -0.00696 2.32286 Item Value Threshold Converged? Maximum Force 0.005050 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029454 0.001800 NO RMS Displacement 0.007224 0.001200 NO Predicted change in Energy=-3.567233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622028 -0.668782 1.486792 2 6 0 0.729120 -1.294299 0.114013 3 6 0 0.729272 1.294306 0.113432 4 6 0 0.622120 0.669419 1.486493 5 1 0 0.553268 -1.279923 2.383363 6 1 0 0.709259 -2.386717 0.148163 7 1 0 0.709550 2.386742 0.147093 8 1 0 0.553435 1.280969 2.382790 9 6 0 2.036968 0.778150 -0.555230 10 1 0 2.898551 1.171541 -0.008744 11 1 0 2.104681 1.168951 -1.578273 12 6 0 2.036905 -0.778598 -0.554831 13 1 0 2.898413 -1.171773 -0.008070 14 1 0 2.104666 -1.169931 -1.577667 15 6 0 -2.334328 0.000085 0.280782 16 6 0 -0.433584 -0.775856 -0.765688 17 6 0 -0.433543 0.775607 -0.765966 18 1 0 -2.213058 0.000185 1.372317 19 1 0 -0.334204 -1.187642 -1.776506 20 1 0 -0.334278 1.187018 -1.776949 21 1 0 -3.397878 0.000110 0.018655 22 8 0 -1.726582 1.143995 -0.286201 23 8 0 -1.726715 -1.143994 -0.286001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512370 0.000000 3 C 2.398194 2.588605 0.000000 4 C 1.338201 2.398195 1.512370 0.000000 5 H 1.087226 2.276198 3.436600 2.146870 0.000000 6 H 2.179642 1.093132 3.681241 3.337467 2.499089 7 H 3.337465 3.681241 1.093132 2.179640 4.297645 8 H 2.146869 3.436600 2.276200 1.087226 2.560892 9 C 2.874982 2.540353 1.556790 2.486414 3.882314 10 H 3.287244 3.286619 2.176183 2.769477 4.151169 11 H 3.869127 3.289924 2.183879 3.440975 4.909014 12 C 2.486396 1.556792 2.540357 2.874957 3.329488 13 H 2.769394 2.176177 3.286561 3.287130 3.351172 14 H 3.440970 2.183890 3.289983 3.869138 4.255431 15 C 3.262190 3.329858 3.329964 3.262258 3.794400 16 C 2.489869 1.547430 2.531928 2.876743 3.338335 17 C 2.876701 2.531928 1.547426 2.489834 3.888093 18 H 2.915190 3.451873 3.452078 2.915329 3.211456 19 H 3.439870 2.171657 3.295893 3.874325 4.254483 20 H 3.874341 3.295980 2.171678 3.439863 4.917492 21 H 4.331569 4.326281 4.326349 4.331617 4.779318 22 O 3.456245 3.483665 2.492693 2.980615 4.266106 23 O 2.980808 2.492736 3.483780 3.456476 3.513161 6 7 8 9 10 6 H 0.000000 7 H 4.773459 0.000000 8 H 4.297646 2.499089 0.000000 9 C 3.503420 2.200651 3.329514 0.000000 10 H 4.180768 2.508530 3.351265 1.093494 0.000000 11 H 4.191725 2.531065 4.255459 1.097236 1.758880 12 C 2.200657 3.503419 3.882283 1.556748 2.200838 13 H 2.508564 4.180697 4.151034 2.200834 2.343315 14 H 2.531050 4.191786 4.909017 2.201131 2.928184 15 C 3.870120 3.870297 3.794506 4.518023 5.370210 16 C 2.176255 3.484530 3.888143 2.926236 3.932995 17 C 3.484526 2.176257 3.338290 2.479484 3.439913 18 H 3.966836 3.967173 3.211690 4.731108 5.422910 19 H 2.496186 4.191166 4.917488 3.313353 4.375092 20 H 4.191253 2.496168 4.254443 2.698625 3.684830 21 H 4.752083 4.752207 4.779395 5.520167 6.404531 22 O 4.311371 2.768917 3.512941 3.790848 4.633529 23 O 2.768904 4.311502 4.266378 4.234670 5.179928 11 12 13 14 15 11 H 0.000000 12 C 2.201130 0.000000 13 H 2.928231 1.093495 0.000000 14 H 2.338882 1.097236 1.758884 0.000000 15 C 4.952488 4.517995 5.370127 4.952518 0.000000 16 C 3.299296 2.479473 3.439904 2.693941 2.304346 17 C 2.693908 2.926302 3.933018 3.299467 2.304366 18 H 5.358625 4.731024 5.422738 5.358574 1.098250 19 H 3.397202 2.698511 3.684756 2.447026 3.105419 20 H 2.447104 3.313567 4.375285 3.397554 3.105361 21 H 5.847608 5.520158 6.404476 5.847669 1.095376 22 O 4.043346 4.234662 5.179837 4.658390 1.413986 23 O 4.658248 3.790860 4.633554 4.043334 1.413984 16 17 18 19 20 16 C 0.000000 17 C 1.551463 0.000000 18 H 2.887877 2.887941 0.000000 19 H 1.095991 2.210295 3.854362 0.000000 20 H 2.210290 1.095992 3.854381 2.374660 0.000000 21 H 3.162966 3.162959 1.798944 3.744257 3.744140 22 O 2.363806 1.427527 2.072592 3.097782 2.040267 23 O 1.427519 2.363795 2.072605 2.040244 3.097647 21 22 23 21 H 0.000000 22 O 2.048082 0.000000 23 O 2.048066 2.287988 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 -0.629807 0.668921 1.480771 2 6 0 -0.728865 1.294292 0.107322 3 6 0 -0.728960 -1.294313 0.107012 4 6 0 -0.629870 -0.669279 1.480613 5 1 0 -0.566315 1.280158 2.377665 6 1 0 -0.709226 2.386714 0.141473 7 1 0 -0.709414 -2.386744 0.140904 8 1 0 -0.566428 -1.280734 2.377361 9 6 0 -2.032726 -0.778254 -0.569357 10 1 0 -2.897489 -1.171606 -0.027888 11 1 0 -2.094433 -1.169164 -1.592738 12 6 0 -2.032697 0.778494 -0.569121 13 1 0 -2.897402 1.171708 -0.027460 14 1 0 -2.094469 1.169718 -1.592377 15 6 0 2.333580 -0.000010 0.292180 16 6 0 0.438986 0.775781 -0.765495 17 6 0 0.438978 -0.775682 -0.765609 18 1 0 2.205914 0.000002 1.382985 19 1 0 0.345523 1.187459 -1.776920 20 1 0 0.345649 -1.187201 -1.777113 21 1 0 3.398648 -0.000041 0.036291 22 8 0 1.729190 -1.143992 -0.278235 23 8 0 1.729276 1.143996 -0.278276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388068 1.1641816 1.0614340 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 675.1295062024 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo product B3YLP opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000113 -0.000006 Ang= 0.01 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=164758057. 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) = -500.585670368 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 0.000153587 -0.001026950 -0.000226264 2 6 0.000286228 0.000619134 0.000756933 3 6 0.000286817 -0.000619114 0.000757495 4 6 0.000154665 0.001026729 -0.000226792 5 1 -0.000026800 0.000409328 -0.000180507 6 1 -0.000007947 -0.000482318 0.000035424 7 1 -0.000008522 0.000482343 0.000035310 8 1 -0.000026741 -0.000409302 -0.000180389 9 6 -0.000021428 -0.000313776 -0.000029084 10 1 0.000458201 -0.000082646 0.000174966 11 1 0.000016891 -0.000056812 -0.000164876 12 6 -0.000021065 0.000313947 -0.000028602 13 1 0.000458014 0.000082420 0.000174420 14 1 0.000016666 0.000056608 -0.000164806 15 6 -0.000244314 -0.000000463 -0.000770593 16 6 -0.001294700 -0.001196058 0.000411088 17 6 -0.001295920 0.001196999 0.000413346 18 1 -0.000110805 -0.000000493 0.000758251 19 1 -0.000099965 -0.000150807 -0.000569382 20 1 -0.000099182 0.000151536 -0.000569096 21 1 -0.000702038 0.000000360 -0.000119181 22 8 0.001064092 -0.000985787 -0.000146196 23 8 0.001064266 0.000985121 -0.000141467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295920 RMS 0.000527919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836584 RMS 0.000254478 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= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 8.4853D-01 2.5797D-01 Trust test= 1.06D+00 RLast= 8.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01619 Eigenvalues --- 0.01843 0.01963 0.02915 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08302 Eigenvalues --- 0.08388 0.08822 0.09078 0.09864 0.10130 Eigenvalues --- 0.11743 0.12149 0.12375 0.14942 0.16000 Eigenvalues --- 0.16847 0.18518 0.20503 0.23417 0.24222 Eigenvalues --- 0.25537 0.25596 0.27288 0.27646 0.28064 Eigenvalues --- 0.30085 0.32571 0.32905 0.33025 0.33096 Eigenvalues --- 0.33184 0.33194 0.33357 0.33380 0.33845 Eigenvalues --- 0.34075 0.35487 0.35886 0.36215 0.36469 Eigenvalues --- 0.37846 0.39046 0.51520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20992903D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07384 -0.07384 Iteration 1 RMS(Cart)= 0.00576190 RMS(Int)= 0.00002421 Iteration 2 RMS(Cart)= 0.00002868 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R2 2.52883 0.00035 0.00032 0.00049 0.00081 2.52965 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R4 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R5 2.94191 0.00045 -0.00002 0.00166 0.00164 2.94356 R6 2.92422 0.00084 -0.00007 0.00327 0.00320 2.92741 R7 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R8 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R9 2.94191 0.00045 -0.00002 0.00166 0.00164 2.94355 R10 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R11 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R12 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R13 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R14 2.94183 -0.00027 0.00037 -0.00132 -0.00094 2.94088 R15 2.06641 0.00042 -0.00022 0.00115 0.00093 2.06733 R16 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R17 2.07539 0.00074 0.00053 0.00218 0.00271 2.07810 R18 2.06996 0.00071 0.00036 0.00206 0.00242 2.07239 R19 2.67205 -0.00006 -0.00111 -0.00043 -0.00155 2.67050 R20 2.67204 -0.00006 -0.00111 -0.00044 -0.00155 2.67049 R21 2.93184 0.00064 0.00018 0.00272 0.00290 2.93474 R22 2.07112 0.00057 0.00008 0.00159 0.00167 2.07279 R23 2.69762 -0.00073 -0.00116 -0.00204 -0.00320 2.69442 R24 2.07112 0.00057 0.00008 0.00160 0.00167 2.07280 R25 2.69763 -0.00073 -0.00116 -0.00204 -0.00321 2.69442 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11825 0.00021 0.00082 0.00181 0.00262 2.12087 A3 2.16796 -0.00028 -0.00095 -0.00190 -0.00285 2.16511 A4 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A5 1.88857 -0.00017 0.00018 -0.00057 -0.00039 1.88818 A6 1.90101 0.00010 -0.00010 0.00041 0.00032 1.90133 A7 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A8 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A9 1.85040 0.00011 -0.00050 0.00116 0.00066 1.85105 A10 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A11 1.88859 -0.00017 0.00018 -0.00058 -0.00040 1.88819 A12 1.90097 0.00010 -0.00010 0.00042 0.00033 1.90130 A13 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A14 1.91658 -0.00010 0.00014 -0.00034 -0.00019 1.91638 A15 1.85041 0.00011 -0.00050 0.00115 0.00065 1.85106 A16 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A17 2.16796 -0.00028 -0.00095 -0.00190 -0.00285 2.16511 A18 2.11825 0.00021 0.00081 0.00181 0.00262 2.12087 A19 1.90489 0.00016 -0.00025 0.00208 0.00183 1.90672 A20 1.91157 0.00001 -0.00029 0.00045 0.00016 1.91173 A21 1.90859 0.00005 0.00009 -0.00004 0.00006 1.90865 A22 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A23 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A24 1.93522 -0.00003 -0.00008 -0.00094 -0.00103 1.93419 A25 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A26 1.90488 0.00016 -0.00025 0.00208 0.00183 1.90671 A27 1.91159 0.00001 -0.00029 0.00045 0.00016 1.91174 A28 1.93869 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A29 1.93522 -0.00003 -0.00008 -0.00094 -0.00103 1.93419 A30 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A31 1.92309 -0.00013 -0.00232 -0.00163 -0.00395 1.91915 A32 1.92943 0.00011 0.00039 0.00008 0.00048 1.92991 A33 1.92945 0.00011 0.00039 0.00007 0.00047 1.92993 A34 1.89795 0.00027 0.00065 0.00133 0.00198 1.89993 A35 1.89793 0.00027 0.00065 0.00133 0.00198 1.89991 A36 1.88509 -0.00062 0.00031 -0.00112 -0.00085 1.88424 A37 1.91253 -0.00016 0.00014 -0.00096 -0.00083 1.91170 A38 1.90742 0.00001 -0.00052 0.00031 -0.00022 1.90720 A39 1.98582 0.00044 0.00002 0.00318 0.00321 1.98903 A40 1.95579 0.00007 -0.00055 -0.00083 -0.00138 1.95441 A41 1.83172 -0.00025 -0.00017 -0.00079 -0.00097 1.83074 A42 1.87042 -0.00010 0.00110 -0.00093 0.00017 1.87059 A43 1.91253 -0.00016 0.00014 -0.00096 -0.00083 1.91170 A44 1.90745 0.00001 -0.00052 0.00030 -0.00023 1.90722 A45 1.98576 0.00044 0.00002 0.00320 0.00322 1.98899 A46 1.95578 0.00007 -0.00055 -0.00083 -0.00138 1.95441 A47 1.83172 -0.00025 -0.00017 -0.00079 -0.00098 1.83075 A48 1.87044 -0.00010 0.00110 -0.00094 0.00017 1.87061 A49 1.89158 0.00062 0.00014 0.00439 0.00450 1.89608 A50 1.89157 0.00062 0.00014 0.00440 0.00451 1.89607 D1 -3.12466 -0.00003 -0.00007 -0.00050 -0.00057 -3.12523 D2 1.00927 0.00001 -0.00035 0.00040 0.00006 1.00933 D3 -0.99481 -0.00008 0.00020 -0.00087 -0.00067 -0.99548 D4 0.01825 -0.00002 -0.00013 -0.00183 -0.00196 0.01629 D5 -2.13100 0.00002 -0.00040 -0.00093 -0.00133 -2.13233 D6 2.14811 -0.00007 0.00014 -0.00221 -0.00207 2.14604 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 -3.14023 0.00001 -0.00006 -0.00138 -0.00144 3.14152 D9 3.14024 -0.00001 0.00006 0.00137 0.00143 -3.14151 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -0.95605 0.00001 0.00035 -0.00027 0.00008 -0.95597 D12 1.16796 -0.00012 0.00036 -0.00139 -0.00103 1.16693 D13 -3.08000 0.00001 0.00057 0.00064 0.00121 -3.07879 D14 -3.12087 0.00008 -0.00007 0.00071 0.00065 -3.12022 D15 -0.99686 -0.00006 -0.00006 -0.00041 -0.00046 -0.99732 D16 1.03837 0.00008 0.00016 0.00162 0.00178 1.04014 D17 1.08102 0.00010 0.00007 0.00053 0.00060 1.08162 D18 -3.07815 -0.00004 0.00008 -0.00059 -0.00052 -3.07867 D19 -1.04293 0.00010 0.00029 0.00143 0.00173 -1.04120 D20 0.94495 -0.00005 -0.00019 0.00027 0.00008 0.94503 D21 3.09425 -0.00007 -0.00112 -0.00119 -0.00231 3.09194 D22 -1.09926 0.00010 -0.00007 -0.00007 -0.00014 -1.09940 D23 3.10362 -0.00004 0.00013 -0.00012 0.00001 3.10363 D24 -1.03027 -0.00005 -0.00080 -0.00158 -0.00238 -1.03265 D25 1.05941 0.00012 0.00025 -0.00046 -0.00021 1.05920 D26 -1.08374 0.00004 -0.00009 0.00013 0.00003 -1.08370 D27 1.06556 0.00003 -0.00102 -0.00133 -0.00236 1.06321 D28 -3.12794 0.00020 0.00002 -0.00021 -0.00018 -3.12813 D29 3.12465 0.00003 0.00007 0.00050 0.00057 3.12522 D30 -0.01824 0.00002 0.00013 0.00182 0.00195 -0.01629 D31 -1.00927 -0.00001 0.00034 -0.00041 -0.00006 -1.00933 D32 2.13102 -0.00002 0.00040 0.00092 0.00132 2.13235 D33 0.99482 0.00008 -0.00020 0.00087 0.00067 0.99548 D34 -2.14808 0.00007 -0.00014 0.00219 0.00205 -2.14602 D35 -1.16807 0.00012 -0.00035 0.00142 0.00107 -1.16700 D36 3.07990 -0.00001 -0.00057 -0.00061 -0.00118 3.07873 D37 0.95596 -0.00001 -0.00034 0.00030 -0.00005 0.95591 D38 0.99676 0.00006 0.00006 0.00044 0.00050 0.99726 D39 -1.03846 -0.00008 -0.00016 -0.00159 -0.00175 -1.04020 D40 3.12079 -0.00008 0.00007 -0.00068 -0.00061 3.12017 D41 3.07807 0.00004 -0.00007 0.00062 0.00054 3.07861 D42 1.04285 -0.00010 -0.00029 -0.00141 -0.00170 1.04115 D43 -1.08109 -0.00010 -0.00006 -0.00050 -0.00057 -1.08166 D44 -0.94509 0.00005 0.00020 -0.00022 -0.00002 -0.94511 D45 -3.09440 0.00007 0.00113 0.00124 0.00237 -3.09203 D46 1.09909 -0.00010 0.00008 0.00013 0.00020 1.09929 D47 -3.10374 0.00004 -0.00013 0.00017 0.00005 -3.10370 D48 1.03013 0.00005 0.00081 0.00163 0.00244 1.03257 D49 -1.05956 -0.00012 -0.00024 0.00052 0.00027 -1.05929 D50 1.08361 -0.00004 0.00010 -0.00008 0.00002 1.08363 D51 -1.06570 -0.00003 0.00103 0.00138 0.00241 -1.06329 D52 3.12779 -0.00020 -0.00002 0.00027 0.00024 3.12803 D53 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D54 -2.10343 -0.00009 0.00019 -0.00135 -0.00115 -2.10458 D55 2.10970 0.00002 -0.00035 -0.00009 -0.00044 2.10926 D56 2.10358 0.00009 -0.00019 0.00130 0.00111 2.10468 D57 0.00008 0.00000 0.00000 -0.00002 -0.00003 0.00006 D58 -2.06997 0.00011 -0.00054 0.00123 0.00069 -2.06928 D59 -2.10956 -0.00002 0.00035 0.00004 0.00039 -2.10916 D60 2.07014 -0.00011 0.00054 -0.00128 -0.00074 2.06940 D61 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00005 D62 1.71007 0.00009 0.00137 0.01248 0.01384 1.72391 D63 -2.45975 0.00016 -0.00083 0.01137 0.01054 -2.44921 D64 -0.40293 0.00028 0.00046 0.01305 0.01351 -0.38942 D65 -1.70994 -0.00009 -0.00137 -0.01252 -0.01389 -1.72383 D66 2.45987 -0.00016 0.00083 -0.01141 -0.01058 2.44930 D67 0.40304 -0.00028 -0.00046 -0.01309 -0.01355 0.38949 D68 0.00010 0.00000 0.00000 -0.00003 -0.00004 0.00006 D69 2.12058 -0.00005 -0.00094 -0.00088 -0.00181 2.11877 D70 -2.13860 -0.00028 0.00000 -0.00286 -0.00286 -2.14146 D71 -2.12035 0.00005 0.00092 0.00080 0.00172 -2.11863 D72 0.00014 0.00000 -0.00001 -0.00005 -0.00005 0.00009 D73 2.02414 -0.00023 0.00093 -0.00203 -0.00110 2.02304 D74 2.13886 0.00028 -0.00001 0.00277 0.00276 2.14162 D75 -2.02384 0.00023 -0.00094 0.00193 0.00099 -2.02285 D76 0.00016 0.00000 -0.00001 -0.00005 -0.00006 0.00010 D77 1.84955 -0.00005 0.00040 0.00751 0.00792 1.85747 D78 -0.24102 0.00007 0.00034 0.00744 0.00778 -0.23324 D79 -2.32312 0.00017 0.00052 0.00924 0.00977 -2.31335 D80 -1.84979 0.00005 -0.00039 -0.00743 -0.00783 -1.85762 D81 0.24075 -0.00007 -0.00033 -0.00735 -0.00769 0.23307 D82 2.32286 -0.00017 -0.00051 -0.00916 -0.00968 2.31318 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045460 0.001800 NO RMS Displacement 0.005761 0.001200 NO Predicted change in Energy=-3.087272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628238 -0.669009 1.488153 2 6 0 0.731592 -1.294431 0.116116 3 6 0 0.731724 1.294428 0.115544 4 6 0 0.628315 0.669623 1.487857 5 1 0 0.560488 -1.277341 2.386175 6 1 0 0.712365 -2.387495 0.150769 7 1 0 0.712610 2.387509 0.149718 8 1 0 0.560628 1.278359 2.385610 9 6 0 2.038549 0.777908 -0.556559 10 1 0 2.903035 1.169561 -0.012434 11 1 0 2.103465 1.167717 -1.580302 12 6 0 2.038487 -0.778340 -0.556183 13 1 0 2.902913 -1.169795 -0.011818 14 1 0 2.103427 -1.168650 -1.579733 15 6 0 -2.342614 0.000105 0.275680 16 6 0 -0.435127 -0.776635 -0.761625 17 6 0 -0.435078 0.776362 -0.761925 18 1 0 -2.237114 0.000255 1.370292 19 1 0 -0.336602 -1.187368 -1.773913 20 1 0 -0.336612 1.186691 -1.774384 21 1 0 -3.404564 0.000112 0.001956 22 8 0 -1.726970 1.142979 -0.282767 23 8 0 -1.727089 -1.142980 -0.282460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511397 0.000000 3 C 2.397884 2.588859 0.000000 4 C 1.338631 2.397884 1.511397 0.000000 5 H 1.086785 2.276562 3.434980 2.145284 0.000000 6 H 2.179190 1.093782 3.682142 3.337789 2.500509 7 H 3.337788 3.682142 1.093782 2.179187 4.296045 8 H 2.145283 3.434979 2.276562 1.086785 2.555700 9 C 2.874612 2.540712 1.557661 2.485986 3.881803 10 H 3.287370 3.286784 2.178661 2.770408 4.150685 11 H 3.868497 3.289687 2.184862 3.440606 4.908363 12 C 2.485974 1.557662 2.540711 2.874593 3.330309 13 H 2.770351 2.178654 3.286742 3.287290 3.353936 14 H 3.440603 2.184870 3.289724 3.868503 4.256865 15 C 3.277769 3.339465 3.339532 3.277812 3.809732 16 C 2.490749 1.549121 2.533825 2.877975 3.339251 17 C 2.877948 2.533822 1.549119 2.490726 3.888364 18 H 2.944834 3.473094 3.473223 2.944921 3.238958 19 H 3.441030 2.173640 3.297071 3.875387 4.256664 20 H 3.875397 3.297122 2.173654 3.441026 4.917976 21 H 4.349713 4.335512 4.335555 4.349743 4.799794 22 O 3.459258 3.484911 2.495348 2.984384 4.267747 23 O 2.984508 2.495378 3.484986 3.459405 3.517481 6 7 8 9 10 6 H 0.000000 7 H 4.775004 0.000000 8 H 4.296047 2.500505 0.000000 9 C 3.504119 2.201762 3.330324 0.000000 10 H 4.180708 2.511504 3.354001 1.093985 0.000000 11 H 4.191813 2.532852 4.256882 1.097367 1.759979 12 C 2.201763 3.504118 3.881781 1.556248 2.199415 13 H 2.511519 4.180661 4.150592 2.199412 2.339356 14 H 2.532839 4.191854 4.908363 2.200041 2.926266 15 C 3.879322 3.879428 3.809797 4.526830 5.382144 16 C 2.178089 3.487069 3.888395 2.928776 3.936026 17 C 3.487065 2.178089 3.339222 2.482137 3.443739 18 H 3.985977 3.986183 3.239102 4.753819 5.449802 19 H 2.499007 4.192964 4.917973 3.314453 4.376434 20 H 4.193014 2.498999 4.256640 2.700294 3.687828 21 H 4.761504 4.761577 4.799841 5.526697 6.415109 22 O 4.313068 2.772624 3.517338 3.793069 4.637967 23 O 2.772624 4.313150 4.267919 4.236150 5.182549 11 12 13 14 15 11 H 0.000000 12 C 2.200041 0.000000 13 H 2.926298 1.093985 0.000000 14 H 2.336367 1.097366 1.759982 0.000000 15 C 4.957379 4.526812 5.382088 4.957402 0.000000 16 C 3.300786 2.482132 3.443733 2.695781 2.306043 17 C 2.695756 2.928814 3.936034 3.300892 2.306056 18 H 5.376765 4.753765 5.449690 5.376735 1.099684 19 H 3.396739 2.700225 3.687782 2.447815 3.104031 20 H 2.447857 3.314581 4.376549 3.396956 3.103996 21 H 5.848523 5.526691 6.415071 5.848565 1.096660 22 O 4.044309 4.236141 5.182485 4.658078 1.413168 23 O 4.657989 3.793079 4.637982 4.044308 1.413165 16 17 18 19 20 16 C 0.000000 17 C 1.552997 0.000000 18 H 2.897548 2.897589 0.000000 19 H 1.096875 2.211346 3.861142 0.000000 20 H 2.211342 1.096876 3.861155 2.374059 0.000000 21 H 3.162901 3.162898 1.798689 3.738477 3.738406 22 O 2.362854 1.425828 2.073323 3.096314 2.039590 23 O 1.425824 2.362849 2.073330 2.039573 3.096228 21 22 23 21 H 0.000000 22 O 2.049765 0.000000 23 O 2.049750 2.285960 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 -0.636742 0.669205 1.480513 2 6 0 -0.730946 1.294424 0.107725 3 6 0 -0.731009 -1.294435 0.107531 4 6 0 -0.636783 -0.669426 1.480413 5 1 0 -0.575006 1.277671 2.378878 6 1 0 -0.711979 2.387493 0.142345 7 1 0 -0.712095 -2.387511 0.141992 8 1 0 -0.575078 -1.278030 2.378687 9 6 0 -2.033329 -0.778048 -0.573360 10 1 0 -2.901420 -1.169645 -0.034963 11 1 0 -2.091397 -1.168009 -1.597456 12 6 0 -2.033309 0.778199 -0.573212 13 1 0 -2.901361 1.169711 -0.034689 14 1 0 -2.091422 1.168358 -1.597230 15 6 0 2.342159 -0.000008 0.288006 16 6 0 0.441622 0.776530 -0.762129 17 6 0 0.441614 -0.776467 -0.762202 18 1 0 2.229351 0.000000 1.381888 19 1 0 0.349849 1.187112 -1.775112 20 1 0 0.349922 -1.186947 -1.775235 21 1 0 3.405913 -0.000027 0.021380 22 8 0 1.730287 -1.142980 -0.274373 23 8 0 1.730346 1.142979 -0.274400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401079 1.1612081 1.0588897 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 674.8122208977 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo product B3YLP opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000675 -0.000003 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=164758057. 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) = -500.585700969 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.000130155 -0.000141758 -0.000073680 2 6 0.000093283 -0.000003643 0.000341052 3 6 0.000093490 0.000003374 0.000341310 4 6 -0.000129800 0.000141745 -0.000073509 5 1 0.000002770 0.000024469 -0.000076333 6 1 0.000004887 -0.000090455 -0.000029103 7 1 0.000004732 0.000090462 -0.000029314 8 1 0.000002947 -0.000024462 -0.000076290 9 6 -0.000250092 -0.000136231 -0.000057983 10 1 0.000018455 0.000070431 0.000044521 11 1 0.000038132 0.000046818 -0.000024079 12 6 -0.000249934 0.000136217 -0.000057328 13 1 0.000018656 -0.000070547 0.000044127 14 1 0.000037895 -0.000046991 -0.000024123 15 6 -0.000248262 0.000000210 0.000264152 16 6 -0.000247841 -0.000267416 -0.000243955 17 6 -0.000249371 0.000267676 -0.000242375 18 1 0.000110442 -0.000000241 0.000056940 19 1 -0.000014415 -0.000033585 -0.000067401 20 1 -0.000014082 0.000034318 -0.000066879 21 1 0.000060140 0.000000485 -0.000269090 22 8 0.000523634 0.000192440 0.000158187 23 8 0.000524490 -0.000193315 0.000161154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524490 RMS 0.000163838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385158 RMS 0.000087984 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= -3.06D-05 DEPred=-3.09D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 8.4853D-01 1.2545D-01 Trust test= 9.91D-01 RLast= 4.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01047 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04607 0.04832 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06855 Eigenvalues --- 0.07468 0.07565 0.07737 0.07813 0.08223 Eigenvalues --- 0.08376 0.08839 0.09667 0.10131 0.10208 Eigenvalues --- 0.11744 0.12147 0.12399 0.15073 0.16000 Eigenvalues --- 0.16865 0.18519 0.21738 0.23581 0.24231 Eigenvalues --- 0.25349 0.25538 0.27284 0.28066 0.28760 Eigenvalues --- 0.29823 0.32494 0.32905 0.33025 0.33093 Eigenvalues --- 0.33193 0.33194 0.33348 0.33380 0.33761 Eigenvalues --- 0.33929 0.34903 0.35905 0.36215 0.36245 Eigenvalues --- 0.37212 0.39073 0.51353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.98681215D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98548 0.03395 -0.01942 Iteration 1 RMS(Cart)= 0.00125985 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R5 2.94356 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R6 2.92741 -0.00010 -0.00006 0.00026 0.00019 2.92761 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R8 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R9 2.94355 -0.00011 -0.00003 -0.00026 -0.00028 2.94327 R10 2.92741 -0.00010 -0.00006 0.00026 0.00019 2.92761 R11 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R13 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R14 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R15 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R16 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R17 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 R18 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 R19 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R20 2.67049 0.00021 -0.00027 0.00042 0.00015 2.67065 R21 2.93474 0.00025 0.00001 0.00177 0.00178 2.93652 R22 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R23 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R24 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R25 2.69442 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 A1 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A2 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A3 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16468 A4 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A5 1.88818 0.00005 0.00005 0.00070 0.00076 1.88894 A6 1.90133 -0.00006 -0.00003 -0.00083 -0.00086 1.90046 A7 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A8 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A9 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85085 A10 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A11 1.88819 0.00005 0.00005 0.00070 0.00075 1.88895 A12 1.90130 -0.00006 -0.00003 -0.00082 -0.00085 1.90045 A13 1.93856 0.00003 0.00000 -0.00002 -0.00001 1.93855 A14 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A15 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A16 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A17 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16468 A18 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A19 1.90672 -0.00006 -0.00009 -0.00030 -0.00040 1.90632 A20 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91189 A21 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A22 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A23 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A24 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A25 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A26 1.90671 -0.00006 -0.00009 -0.00030 -0.00039 1.90632 A27 1.91174 0.00000 -0.00008 0.00023 0.00015 1.91190 A28 1.93683 0.00000 0.00005 -0.00010 -0.00005 1.93677 A29 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A30 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A31 1.91915 0.00019 -0.00055 0.00142 0.00087 1.92001 A32 1.92991 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A33 1.92993 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A34 1.89993 -0.00009 0.00014 -0.00087 -0.00072 1.89920 A35 1.89991 -0.00009 0.00014 -0.00086 -0.00072 1.89919 A36 1.88424 0.00009 0.00009 0.00053 0.00062 1.88486 A37 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A38 1.90720 0.00009 -0.00013 0.00093 0.00079 1.90800 A39 1.98903 -0.00024 -0.00004 -0.00205 -0.00209 1.98694 A40 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A41 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A42 1.87059 0.00008 0.00029 0.00065 0.00094 1.87153 A43 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A44 1.90722 0.00009 -0.00013 0.00092 0.00079 1.90801 A45 1.98899 -0.00023 -0.00004 -0.00203 -0.00208 1.98691 A46 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A47 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83077 A48 1.87061 0.00008 0.00029 0.00065 0.00094 1.87154 A49 1.89608 -0.00012 -0.00003 0.00093 0.00090 1.89698 A50 1.89607 -0.00012 -0.00003 0.00093 0.00090 1.89697 D1 -3.12523 -0.00002 -0.00001 -0.00027 -0.00028 -3.12551 D2 1.00933 -0.00010 -0.00009 -0.00093 -0.00102 1.00831 D3 -0.99548 -0.00003 0.00006 -0.00080 -0.00074 -0.99622 D4 0.01629 0.00002 -0.00001 -0.00025 -0.00026 0.01603 D5 -2.13233 -0.00006 -0.00009 -0.00091 -0.00100 -2.13333 D6 2.14604 0.00000 0.00007 -0.00078 -0.00072 2.14533 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 3.14152 0.00004 0.00000 0.00002 0.00002 3.14154 D9 -3.14151 -0.00004 0.00000 -0.00002 -0.00002 -3.14154 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95597 0.00009 0.00009 0.00086 0.00095 -0.95503 D12 1.16693 0.00008 0.00011 0.00067 0.00078 1.16771 D13 -3.07879 0.00003 0.00013 0.00031 0.00045 -3.07835 D14 -3.12022 0.00002 -0.00003 0.00004 0.00001 -3.12021 D15 -0.99732 0.00000 -0.00001 -0.00014 -0.00015 -0.99748 D16 1.04014 -0.00004 0.00002 -0.00050 -0.00049 1.03965 D17 1.08162 0.00002 0.00001 0.00020 0.00021 1.08183 D18 -3.07867 0.00000 0.00003 0.00002 0.00005 -3.07862 D19 -1.04120 -0.00004 0.00005 -0.00034 -0.00029 -1.04149 D20 0.94503 0.00001 -0.00005 0.00049 0.00044 0.94547 D21 3.09194 0.00004 -0.00026 0.00171 0.00145 3.09339 D22 -1.09940 0.00005 -0.00002 0.00186 0.00184 -1.09756 D23 3.10363 0.00000 0.00003 0.00022 0.00025 3.10388 D24 -1.03265 0.00003 -0.00018 0.00143 0.00126 -1.03139 D25 1.05920 0.00004 0.00007 0.00158 0.00165 1.06085 D26 -1.08370 0.00001 -0.00002 0.00011 0.00009 -1.08362 D27 1.06321 0.00004 -0.00024 0.00133 0.00109 1.06430 D28 -3.12813 0.00005 0.00001 0.00148 0.00148 -3.12664 D29 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D30 -0.01629 -0.00002 0.00001 0.00025 0.00025 -0.01603 D31 -1.00933 0.00010 0.00009 0.00093 0.00102 -1.00831 D32 2.13235 0.00006 0.00009 0.00091 0.00099 2.13334 D33 0.99548 0.00003 -0.00006 0.00080 0.00073 0.99622 D34 -2.14602 0.00000 -0.00007 0.00077 0.00071 -2.14531 D35 -1.16700 -0.00008 -0.00011 -0.00065 -0.00075 -1.16775 D36 3.07873 -0.00003 -0.00013 -0.00029 -0.00042 3.07830 D37 0.95591 -0.00009 -0.00009 -0.00083 -0.00092 0.95499 D38 0.99726 0.00000 0.00001 0.00017 0.00018 0.99744 D39 -1.04020 0.00004 -0.00002 0.00052 0.00051 -1.03969 D40 3.12017 -0.00002 0.00003 -0.00002 0.00001 3.12018 D41 3.07861 0.00000 -0.00003 0.00000 -0.00003 3.07859 D42 1.04115 0.00004 -0.00005 0.00036 0.00030 1.04146 D43 -1.08166 -0.00002 -0.00001 -0.00019 -0.00020 -1.08186 D44 -0.94511 -0.00001 0.00005 -0.00046 -0.00041 -0.94553 D45 -3.09203 -0.00004 0.00026 -0.00168 -0.00141 -3.09345 D46 1.09929 -0.00005 0.00002 -0.00182 -0.00180 1.09749 D47 -3.10370 0.00000 -0.00003 -0.00020 -0.00023 -3.10393 D48 1.03257 -0.00003 0.00018 -0.00141 -0.00123 1.03134 D49 -1.05929 -0.00004 -0.00007 -0.00155 -0.00162 -1.06091 D50 1.08363 -0.00001 0.00003 -0.00009 -0.00006 1.08357 D51 -1.06329 -0.00004 0.00024 -0.00130 -0.00106 -1.06435 D52 3.12803 -0.00005 -0.00001 -0.00144 -0.00145 3.12658 D53 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D54 -2.10458 0.00005 0.00007 0.00029 0.00036 -2.10423 D55 2.10926 0.00004 -0.00009 0.00055 0.00046 2.10972 D56 2.10468 -0.00005 -0.00007 -0.00032 -0.00039 2.10429 D57 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D58 -2.06928 -0.00001 -0.00015 0.00024 0.00009 -2.06920 D59 -2.10916 -0.00004 0.00009 -0.00058 -0.00050 -2.10966 D60 2.06940 0.00001 0.00015 -0.00028 -0.00013 2.06927 D61 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D62 1.72391 0.00001 0.00016 0.00561 0.00577 1.72968 D63 -2.44921 0.00016 -0.00037 0.00673 0.00636 -2.44286 D64 -0.38942 0.00005 -0.00007 0.00552 0.00545 -0.38397 D65 -1.72383 -0.00001 -0.00016 -0.00564 -0.00580 -1.72963 D66 2.44930 -0.00016 0.00037 -0.00676 -0.00639 2.44291 D67 0.38949 -0.00005 0.00007 -0.00555 -0.00548 0.38402 D68 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D69 2.11877 0.00010 -0.00022 0.00139 0.00117 2.11994 D70 -2.14146 0.00023 0.00004 0.00250 0.00254 -2.13892 D71 -2.11863 -0.00010 0.00022 -0.00144 -0.00122 -2.11985 D72 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00005 D73 2.02304 0.00013 0.00026 0.00107 0.00134 2.02437 D74 2.14162 -0.00023 -0.00004 -0.00255 -0.00260 2.13903 D75 -2.02285 -0.00013 -0.00026 -0.00114 -0.00140 -2.02425 D76 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00007 D77 1.85747 -0.00004 -0.00001 0.00193 0.00192 1.85938 D78 -0.23324 0.00004 -0.00002 0.00332 0.00329 -0.22995 D79 -2.31335 -0.00001 0.00000 0.00227 0.00227 -2.31109 D80 -1.85762 0.00004 0.00001 -0.00187 -0.00186 -1.85948 D81 0.23307 -0.00004 0.00003 -0.00326 -0.00323 0.22984 D82 2.31318 0.00002 0.00001 -0.00221 -0.00220 2.31098 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005823 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-5.024721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627324 -0.669085 1.487482 2 6 0 0.732039 -1.294672 0.116001 3 6 0 0.732159 1.294662 0.115434 4 6 0 0.627391 0.669685 1.487189 5 1 0 0.558674 -1.276951 2.385585 6 1 0 0.713073 -2.387916 0.150541 7 1 0 0.713292 2.387922 0.149497 8 1 0 0.558799 1.277951 2.385025 9 6 0 2.038554 0.777852 -0.556932 10 1 0 2.903115 1.169489 -0.012653 11 1 0 2.103664 1.167903 -1.580639 12 6 0 2.038494 -0.778275 -0.556570 13 1 0 2.903004 -1.169725 -0.012076 14 1 0 2.103609 -1.168809 -1.580092 15 6 0 -2.341792 0.000117 0.276795 16 6 0 -0.434916 -0.777114 -0.761746 17 6 0 -0.434864 0.776825 -0.762058 18 1 0 -2.239602 0.000298 1.371992 19 1 0 -0.337709 -1.188422 -1.774133 20 1 0 -0.337683 1.187716 -1.774619 21 1 0 -3.402818 0.000115 -0.001122 22 8 0 -1.724817 1.143299 -0.279753 23 8 0 -1.724925 -1.143302 -0.279379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511054 0.000000 3 C 2.397876 2.589334 0.000000 4 C 1.338770 2.397876 1.511054 0.000000 5 H 1.086647 2.276264 3.434658 2.145048 0.000000 6 H 2.179253 1.093954 3.682795 3.338097 2.500700 7 H 3.338096 3.682795 1.093954 2.179251 4.295962 8 H 2.145048 3.434658 2.276264 1.086647 2.554902 9 C 2.874861 2.540703 1.557510 2.486264 3.882095 10 H 3.287854 3.286672 2.178331 2.770965 4.151267 11 H 3.868781 3.290018 2.184893 3.440809 4.908690 12 C 2.486257 1.557511 2.540702 2.874848 3.330889 13 H 2.770927 2.178326 3.286644 3.287802 3.355020 14 H 3.440807 2.184898 3.290041 3.868784 4.257360 15 C 3.275553 3.339278 3.339320 3.275581 3.806652 16 C 2.489789 1.549223 2.534514 2.877400 3.338076 17 C 2.877383 2.534512 1.549222 2.489775 3.887515 18 H 2.946298 3.476364 3.476446 2.946354 3.238685 19 H 3.440804 2.174455 3.298604 3.875591 4.256124 20 H 3.875597 3.298636 2.174464 3.440801 4.917858 21 H 4.348082 4.334425 4.334452 4.348101 4.797988 22 O 3.455492 3.483743 2.493153 2.979812 4.263328 23 O 2.979891 2.493173 3.483792 3.455586 3.512081 6 7 8 9 10 6 H 0.000000 7 H 4.775838 0.000000 8 H 4.295963 2.500697 0.000000 9 C 3.504212 2.201747 3.330898 0.000000 10 H 4.180675 2.511214 3.355062 1.094114 0.000000 11 H 4.192204 2.532775 4.257371 1.097431 1.760029 12 C 2.201747 3.504211 3.882080 1.556127 2.199364 13 H 2.511221 4.180646 4.151206 2.199363 2.339214 14 H 2.532766 4.192230 4.908689 2.200131 2.926382 15 C 3.879542 3.879608 3.806695 4.526302 5.381474 16 C 2.178264 3.488008 3.887535 2.928809 3.936096 17 C 3.488006 2.178263 3.338057 2.481909 3.443529 18 H 3.989210 3.989339 3.238778 4.756885 5.452686 19 H 2.499459 4.194663 4.917857 3.315786 4.377841 20 H 4.194696 2.499453 4.256108 2.701342 3.688851 21 H 4.760909 4.760954 4.798018 5.524702 6.413452 22 O 4.312533 2.770870 3.511990 3.791219 4.635707 23 O 2.770871 4.312584 4.263439 4.234577 5.180627 11 12 13 14 15 11 H 0.000000 12 C 2.200130 0.000000 13 H 2.926404 1.094114 0.000000 14 H 2.336712 1.097431 1.760030 0.000000 15 C 4.957405 4.526290 5.381437 4.957420 0.000000 16 C 3.301222 2.481906 3.443524 2.695780 2.306259 17 C 2.695763 2.928832 3.936101 3.301290 2.306267 18 H 5.380082 4.756851 5.452613 5.380064 1.099954 19 H 3.398531 2.701299 3.688823 2.449096 3.104075 20 H 2.449121 3.315867 4.377914 3.398669 3.104053 21 H 5.846362 5.524698 6.413427 5.846390 1.096820 22 O 4.043535 4.234570 5.180585 4.657636 1.413248 23 O 4.657579 3.791226 4.635717 4.043535 1.413246 16 17 18 19 20 16 C 0.000000 17 C 1.553939 0.000000 18 H 2.900706 2.900732 0.000000 19 H 1.097065 2.212675 3.863723 0.000000 20 H 2.212673 1.097066 3.863731 2.376138 0.000000 21 H 3.160866 3.160864 1.799587 3.735116 3.735070 22 O 2.363080 1.425097 2.073576 3.097445 2.039789 23 O 1.425094 2.363076 2.073581 2.039778 3.097391 21 22 23 21 H 0.000000 22 O 2.049438 0.000000 23 O 2.049428 2.286601 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 -0.633701 0.669315 1.480146 2 6 0 -0.730882 1.294663 0.108002 3 6 0 -0.730922 -1.294671 0.107879 4 6 0 -0.633728 -0.669455 1.480083 5 1 0 -0.570016 1.277337 2.378509 6 1 0 -0.712138 2.387914 0.142458 7 1 0 -0.712211 -2.387925 0.142234 8 1 0 -0.570063 -1.277565 2.378388 9 6 0 -2.033610 -0.778015 -0.571759 10 1 0 -2.901143 -1.169586 -0.032181 11 1 0 -2.093071 -1.168245 -1.595741 12 6 0 -2.033598 0.778111 -0.571664 13 1 0 -2.901105 1.169628 -0.032006 14 1 0 -2.093088 1.168467 -1.595596 15 6 0 2.342056 -0.000005 0.285942 16 6 0 0.440905 0.776989 -0.763217 17 6 0 0.440899 -0.776949 -0.763263 18 1 0 2.233836 -0.000001 1.380560 19 1 0 0.349261 1.188122 -1.776195 20 1 0 0.349307 -1.188017 -1.776272 21 1 0 3.404596 -0.000018 0.013872 22 8 0 1.728188 -1.143301 -0.273799 23 8 0 1.728226 1.143300 -0.273817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400942 1.1622049 1.0594415 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 674.9024675893 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo product B3YLP opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000434 -0.000002 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585707259 A.U. after 7 cycles NFock= 7 Conv=0.93D-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 -0.000023974 0.000096309 0.000004469 2 6 0.000077226 -0.000026476 -0.000001003 3 6 0.000077193 0.000026183 -0.000000878 4 6 -0.000023735 -0.000096372 0.000004709 5 1 -0.000011939 -0.000044669 -0.000011871 6 1 -0.000004593 0.000022575 -0.000017077 7 1 -0.000004587 -0.000022514 -0.000017167 8 1 -0.000011859 0.000044732 -0.000011805 9 6 -0.000059347 -0.000033667 0.000040227 10 1 -0.000006820 0.000023045 -0.000016324 11 1 0.000010196 0.000025484 0.000014152 12 6 -0.000059387 0.000033536 0.000040729 13 1 -0.000006637 -0.000023031 -0.000016605 14 1 0.000010038 -0.000025557 0.000014083 15 6 -0.000416761 0.000000373 0.000185752 16 6 0.000024895 0.000053025 -0.000168123 17 6 0.000024083 -0.000052698 -0.000167321 18 1 0.000073704 -0.000000262 -0.000135275 19 1 -0.000002222 0.000042880 0.000021834 20 1 -0.000002015 -0.000042436 0.000022217 21 1 0.000081997 0.000000259 -0.000078469 22 8 0.000126984 0.000130967 0.000145947 23 8 0.000127558 -0.000131684 0.000147800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416761 RMS 0.000083228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133604 RMS 0.000032575 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= -6.29D-06 DEPred=-5.02D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4752D-02 Trust test= 1.25D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00724 0.01164 0.01620 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05472 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08480 0.08779 0.09215 0.10139 0.10354 Eigenvalues --- 0.11746 0.12151 0.12553 0.15300 0.16000 Eigenvalues --- 0.16852 0.18523 0.21827 0.23898 0.24228 Eigenvalues --- 0.25538 0.25939 0.27247 0.28067 0.28838 Eigenvalues --- 0.29993 0.32700 0.32905 0.33025 0.33088 Eigenvalues --- 0.33194 0.33201 0.33362 0.33380 0.33873 Eigenvalues --- 0.34492 0.35557 0.35917 0.36215 0.37127 Eigenvalues --- 0.39084 0.39426 0.52166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.39091342D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39510 -0.35502 -0.06349 0.02341 Iteration 1 RMS(Cart)= 0.00121361 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R5 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R6 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R7 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R8 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R9 2.94327 -0.00007 -0.00004 -0.00031 -0.00036 2.94291 R10 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R13 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R14 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R15 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R16 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R17 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R18 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R19 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R20 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R21 2.93652 -0.00006 0.00076 -0.00056 0.00020 2.93672 R22 2.07315 -0.00004 0.00018 -0.00016 0.00003 2.07318 R23 2.69304 0.00006 -0.00030 0.00003 -0.00027 2.69277 R24 2.07315 -0.00004 0.00018 -0.00016 0.00003 2.07318 R25 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A4 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A5 1.88894 0.00001 0.00023 0.00015 0.00038 1.88931 A6 1.90046 -0.00003 -0.00030 -0.00032 -0.00061 1.89985 A7 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A8 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A9 1.85085 0.00002 0.00011 0.00017 0.00027 1.85113 A10 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A11 1.88895 0.00001 0.00022 0.00015 0.00037 1.88932 A12 1.90045 -0.00003 -0.00029 -0.00031 -0.00060 1.89984 A13 1.93855 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A14 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A15 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A18 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A19 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90624 A20 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91179 A21 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A22 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A23 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A24 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A25 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.90632 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A27 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A28 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A29 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A30 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A31 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 A32 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A33 1.92989 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A34 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A35 1.89919 0.00002 -0.00041 0.00048 0.00008 1.89927 A36 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A39 1.98694 -0.00007 -0.00070 -0.00047 -0.00118 1.98576 A40 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A41 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A43 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A44 1.90801 0.00003 0.00047 0.00003 0.00049 1.90850 A45 1.98691 -0.00007 -0.00070 -0.00047 -0.00116 1.98575 A46 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A47 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A48 1.87154 0.00003 0.00003 0.00058 0.00061 1.87216 A49 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A50 1.89697 0.00001 0.00049 0.00059 0.00107 1.89805 D1 -3.12551 0.00000 -0.00011 0.00010 -0.00001 -3.12552 D2 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D3 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D4 0.01603 0.00000 -0.00014 -0.00046 -0.00060 0.01543 D5 -2.13333 0.00000 -0.00032 -0.00063 -0.00095 -2.13428 D6 2.14533 -0.00002 -0.00041 -0.00074 -0.00115 2.14417 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D9 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95503 0.00001 0.00027 0.00004 0.00030 -0.95472 D12 1.16771 0.00002 0.00015 0.00033 0.00048 1.16819 D13 -3.07835 0.00000 0.00004 0.00000 0.00004 -3.07831 D14 -3.12021 -0.00001 0.00005 -0.00023 -0.00017 -3.12039 D15 -0.99748 0.00001 -0.00006 0.00006 0.00000 -0.99747 D16 1.03965 -0.00002 -0.00017 -0.00027 -0.00044 1.03921 D17 1.08183 -0.00001 0.00009 -0.00017 -0.00008 1.08174 D18 -3.07862 0.00000 -0.00003 0.00012 0.00009 -3.07853 D19 -1.04149 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D20 0.94547 0.00002 0.00024 0.00024 0.00048 0.94595 D21 3.09339 0.00001 0.00084 -0.00017 0.00066 3.09405 D22 -1.09756 0.00002 0.00075 0.00028 0.00103 -1.09653 D23 3.10388 0.00001 0.00006 0.00013 0.00019 3.10407 D24 -1.03139 0.00000 0.00066 -0.00029 0.00037 -1.03102 D25 1.06085 0.00000 0.00057 0.00017 0.00074 1.06159 D26 -1.08362 0.00001 0.00006 0.00013 0.00020 -1.08342 D27 1.06430 0.00000 0.00066 -0.00028 0.00038 1.06468 D28 -3.12664 0.00001 0.00057 0.00018 0.00075 -3.12590 D29 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D30 -0.01603 0.00000 0.00014 0.00046 0.00060 -0.01544 D31 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D32 2.13334 0.00000 0.00032 0.00063 0.00095 2.13429 D33 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D34 -2.14531 0.00002 0.00041 0.00074 0.00115 -2.14417 D35 -1.16775 -0.00002 -0.00014 -0.00031 -0.00046 -1.16821 D36 3.07830 0.00000 -0.00003 0.00002 -0.00001 3.07829 D37 0.95499 -0.00001 -0.00026 -0.00002 -0.00028 0.95471 D38 0.99744 -0.00001 0.00007 -0.00005 0.00002 0.99746 D39 -1.03969 0.00002 0.00018 0.00028 0.00046 -1.03923 D40 3.12018 0.00001 -0.00004 0.00024 0.00019 3.12037 D41 3.07859 0.00000 0.00003 -0.00011 -0.00007 3.07851 D42 1.04146 0.00002 0.00014 0.00022 0.00037 1.04183 D43 -1.08186 0.00001 -0.00008 0.00018 0.00010 -1.08176 D44 -0.94553 -0.00002 -0.00023 -0.00022 -0.00045 -0.94597 D45 -3.09345 -0.00001 -0.00082 0.00020 -0.00063 -3.09407 D46 1.09749 -0.00002 -0.00073 -0.00026 -0.00099 1.09650 D47 -3.10393 -0.00001 -0.00005 -0.00011 -0.00016 -3.10409 D48 1.03134 0.00000 -0.00064 0.00030 -0.00034 1.03100 D49 -1.06091 0.00000 -0.00055 -0.00015 -0.00071 -1.06161 D50 1.08357 -0.00001 -0.00005 -0.00012 -0.00017 1.08340 D51 -1.06435 0.00000 -0.00065 0.00030 -0.00035 -1.06470 D52 3.12658 -0.00001 -0.00056 -0.00016 -0.00071 3.12587 D53 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D54 -2.10423 0.00000 0.00003 -0.00008 -0.00005 -2.10428 D55 2.10972 0.00000 0.00028 -0.00023 0.00005 2.10977 D56 2.10429 0.00000 -0.00005 0.00006 0.00001 2.10431 D57 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D58 -2.06920 0.00000 0.00023 -0.00016 0.00008 -2.06912 D59 -2.10966 0.00000 -0.00029 0.00021 -0.00008 -2.10974 D60 2.06927 0.00000 -0.00025 0.00013 -0.00012 2.06915 D61 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D62 1.72968 -0.00003 0.00240 0.00257 0.00497 1.73466 D63 -2.44286 0.00007 0.00320 0.00273 0.00592 -2.43693 D64 -0.38397 0.00007 0.00255 0.00362 0.00617 -0.37781 D65 -1.72963 0.00003 -0.00241 -0.00259 -0.00500 -1.73463 D66 2.44291 -0.00007 -0.00321 -0.00274 -0.00595 2.43696 D67 0.38402 -0.00007 -0.00256 -0.00363 -0.00619 0.37783 D68 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D69 2.11994 0.00002 0.00069 -0.00019 0.00050 2.12044 D70 -2.13892 0.00006 0.00089 0.00041 0.00130 -2.13763 D71 -2.11985 -0.00002 -0.00071 0.00015 -0.00055 -2.12040 D72 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00002 D73 2.02437 0.00004 0.00019 0.00058 0.00077 2.02514 D74 2.13903 -0.00006 -0.00091 -0.00044 -0.00136 2.13767 D75 -2.02425 -0.00004 -0.00022 -0.00062 -0.00083 -2.02509 D76 0.00007 0.00000 -0.00002 -0.00002 -0.00004 0.00003 D77 1.85938 0.00002 0.00095 0.00206 0.00301 1.86239 D78 -0.22995 0.00003 0.00151 0.00212 0.00363 -0.22631 D79 -2.31109 0.00003 0.00112 0.00221 0.00333 -2.30775 D80 -1.85948 -0.00002 -0.00093 -0.00202 -0.00295 -1.86243 D81 0.22984 -0.00003 -0.00148 -0.00209 -0.00357 0.22627 D82 2.31098 -0.00003 -0.00110 -0.00217 -0.00327 2.30771 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008278 0.001800 NO RMS Displacement 0.001213 0.001200 NO Predicted change in Energy=-1.511585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627676 -0.669105 1.487277 2 6 0 0.732771 -1.294652 0.115922 3 6 0 0.732878 1.294635 0.115359 4 6 0 0.627733 0.669692 1.486987 5 1 0 0.558240 -1.277109 2.385196 6 1 0 0.713827 -2.387935 0.150251 7 1 0 0.714022 2.387934 0.149215 8 1 0 0.558349 1.278093 2.384641 9 6 0 2.038923 0.777804 -0.557236 10 1 0 2.903614 1.169611 -0.013202 11 1 0 2.103847 1.168113 -1.580874 12 6 0 2.038864 -0.778220 -0.556888 13 1 0 2.903516 -1.169849 -0.012665 14 1 0 2.103774 -1.168991 -1.580351 15 6 0 -2.342947 0.000129 0.277053 16 6 0 -0.434802 -0.777173 -0.761232 17 6 0 -0.434747 0.776871 -0.761558 18 1 0 -2.243982 0.000340 1.372418 19 1 0 -0.338717 -1.188419 -1.773769 20 1 0 -0.338656 1.187684 -1.774270 21 1 0 -3.402828 0.000116 -0.005135 22 8 0 -1.723598 1.143568 -0.276907 23 8 0 -1.723693 -1.143574 -0.276465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510950 0.000000 3 C 2.397812 2.589287 0.000000 4 C 1.338798 2.397811 1.510950 0.000000 5 H 1.086623 2.276044 3.434607 2.145145 0.000000 6 H 2.179320 1.093986 3.682784 3.338167 2.500624 7 H 3.338167 3.682784 1.093986 2.179320 4.296094 8 H 2.145145 3.434607 2.276044 1.086623 2.555202 9 C 2.874926 2.540521 1.557322 2.486361 3.882396 10 H 3.288192 3.286612 2.178131 2.771302 4.152051 11 H 3.868851 3.290011 2.184667 3.440800 4.908943 12 C 2.486357 1.557323 2.540520 2.874920 3.331216 13 H 2.771285 2.178129 3.286600 3.288169 3.355825 14 H 3.440799 2.184670 3.290022 3.868852 4.257456 15 C 3.276754 3.341027 3.341046 3.276766 3.806901 16 C 2.489244 1.549326 2.534616 2.876959 3.337077 17 C 2.876951 2.534615 1.549326 2.489237 3.886762 18 H 2.950893 3.480926 3.480962 2.950917 3.241920 19 H 3.440643 2.174927 3.298891 3.875453 4.255513 20 H 3.875455 3.298905 2.174931 3.440642 4.917397 21 H 4.349726 4.335235 4.335247 4.349734 4.799484 22 O 3.453493 3.483243 2.492181 2.977354 4.260664 23 O 2.977388 2.492189 3.483264 3.453534 3.508488 6 7 8 9 10 6 H 0.000000 7 H 4.775869 0.000000 8 H 4.296095 2.500623 0.000000 9 C 3.504043 2.201579 3.331220 0.000000 10 H 4.180672 2.510976 3.355844 1.094155 0.000000 11 H 4.192186 2.532347 4.257460 1.097448 1.759894 12 C 2.201579 3.504043 3.882389 1.556024 2.199416 13 H 2.510979 4.180659 4.152024 2.199416 2.339460 14 H 2.532343 4.192198 4.908943 2.200224 2.926561 15 C 3.881081 3.881110 3.806920 4.527869 5.383153 16 C 2.178234 3.488068 3.886771 2.928973 3.936311 17 C 3.488067 2.178233 3.337069 2.482094 3.443680 18 H 3.993267 3.993323 3.241961 4.761438 5.457553 19 H 2.499708 4.194810 4.917396 3.316498 4.378654 20 H 4.194824 2.499705 4.255507 2.702232 3.689716 21 H 4.761699 4.761718 4.799498 5.524697 6.413969 22 O 4.312194 2.769841 3.508450 3.790637 4.634793 23 O 2.769842 4.312216 4.260712 4.234123 5.179971 11 12 13 14 15 11 H 0.000000 12 C 2.200223 0.000000 13 H 2.926571 1.094155 0.000000 14 H 2.337104 1.097448 1.759894 0.000000 15 C 4.958836 4.527864 5.383137 4.958842 0.000000 16 C 3.301619 2.482092 3.443678 2.696080 2.307217 17 C 2.696072 2.928984 3.936313 3.301650 2.307221 18 H 5.384166 4.761423 5.457521 5.384159 1.099826 19 H 3.399496 2.702213 3.689703 2.450215 3.104103 20 H 2.450225 3.316534 4.378686 3.399557 3.104093 21 H 5.845566 5.524695 6.413958 5.845579 1.096804 22 O 4.043546 4.234121 5.179952 4.657861 1.413477 23 O 4.657836 3.790640 4.634797 4.043546 1.413476 16 17 18 19 20 16 C 0.000000 17 C 1.554045 0.000000 18 H 2.903467 2.903478 0.000000 19 H 1.097081 2.212727 3.865446 0.000000 20 H 2.212726 1.097081 3.865450 2.376103 0.000000 21 H 3.159912 3.159910 1.800160 3.732219 3.732199 22 O 2.363221 1.424953 2.073172 3.097847 2.040124 23 O 1.424952 2.363219 2.073175 2.040120 3.097823 21 22 23 21 H 0.000000 22 O 2.049673 0.000000 23 O 2.049669 2.287142 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 -0.632563 0.669369 1.479924 2 6 0 -0.731202 1.294642 0.107964 3 6 0 -0.731220 -1.294645 0.107911 4 6 0 -0.632575 -0.669429 1.479897 5 1 0 -0.567389 1.277552 2.378041 6 1 0 -0.712456 2.387932 0.142167 7 1 0 -0.712488 -2.387937 0.142070 8 1 0 -0.567410 -1.277650 2.377989 9 6 0 -2.034091 -0.777992 -0.570946 10 1 0 -2.901329 -1.169721 -0.030924 11 1 0 -2.094167 -1.168504 -1.594802 12 6 0 -2.034086 0.778033 -0.570905 13 1 0 -2.901312 1.169739 -0.030848 14 1 0 -2.094175 1.168600 -1.594740 15 6 0 2.343764 -0.000002 0.283873 16 6 0 0.440518 0.777031 -0.763565 17 6 0 0.440516 -0.777014 -0.763584 18 1 0 2.239628 0.000000 1.378759 19 1 0 0.349202 1.188074 -1.776625 20 1 0 0.349222 -1.188029 -1.776658 21 1 0 3.404966 -0.000008 0.006694 22 8 0 1.727076 -1.143571 -0.272780 23 8 0 1.727092 1.143571 -0.272788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404769 1.1623273 1.0593463 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 674.9088024705 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo product B3YLP opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000234 -0.000002 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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=0.79D-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 -0.000014621 0.000121829 0.000036637 2 6 0.000011137 -0.000040829 -0.000101194 3 6 0.000010901 0.000040662 -0.000101015 4 6 -0.000014410 -0.000121699 0.000036680 5 1 -0.000004125 -0.000033670 0.000013930 6 1 -0.000003061 0.000043102 0.000003965 7 1 -0.000003025 -0.000043125 0.000003949 8 1 -0.000004122 0.000033633 0.000013894 9 6 0.000019255 0.000026483 0.000028028 10 1 -0.000014898 -0.000007332 -0.000019062 11 1 0.000003106 -0.000002597 0.000007337 12 6 0.000019186 -0.000026591 0.000028266 13 1 -0.000014783 0.000007339 -0.000019165 14 1 0.000003021 0.000002589 0.000007303 15 6 0.000025759 0.000000335 -0.000002699 16 6 0.000045483 0.000167250 -0.000033181 17 6 0.000045337 -0.000167002 -0.000032789 18 1 -0.000027035 -0.000000155 -0.000056470 19 1 0.000001538 0.000024867 0.000025695 20 1 0.000001610 -0.000024724 0.000025882 21 1 0.000044473 0.000000078 -0.000008077 22 8 -0.000065501 0.000092396 0.000070658 23 8 -0.000065226 -0.000092840 0.000071428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167250 RMS 0.000050437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110963 RMS 0.000021265 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= -1.94D-06 DEPred=-1.51D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1375D-02 Trust test= 1.28D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05513 0.06535 0.06881 Eigenvalues --- 0.07492 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08442 0.08791 0.09272 0.10145 0.10583 Eigenvalues --- 0.11747 0.12150 0.12699 0.15074 0.16000 Eigenvalues --- 0.16846 0.18526 0.21790 0.24093 0.24227 Eigenvalues --- 0.25538 0.25925 0.27386 0.28067 0.28674 Eigenvalues --- 0.30306 0.32832 0.32905 0.33025 0.33157 Eigenvalues --- 0.33194 0.33212 0.33380 0.33385 0.33900 Eigenvalues --- 0.34226 0.35737 0.35930 0.36215 0.37026 Eigenvalues --- 0.39096 0.39548 0.52347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.56451393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35023 -0.40322 0.04017 0.01285 -0.00002 Iteration 1 RMS(Cart)= 0.00072128 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R5 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R6 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R9 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R10 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R13 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R14 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R15 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R16 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R17 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R18 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R19 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R20 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R21 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R22 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R23 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R24 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R25 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A5 1.88931 0.00001 0.00010 0.00008 0.00017 1.88949 A6 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A7 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A8 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A9 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A10 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A11 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A12 1.89984 -0.00002 -0.00017 -0.00015 -0.00033 1.89952 A13 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A14 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A15 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A20 1.91179 0.00000 -0.00004 0.00006 0.00001 1.91181 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A23 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A24 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A27 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A28 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A29 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 A32 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A33 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A34 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A35 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A36 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A39 1.98576 -0.00002 -0.00034 -0.00009 -0.00044 1.98532 A40 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A41 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A42 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A45 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A46 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A47 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A48 1.87216 0.00000 0.00016 -0.00003 0.00014 1.87229 A49 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A50 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 D1 -3.12552 0.00000 0.00002 0.00005 0.00007 -3.12545 D2 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D3 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D4 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D5 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D6 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14093 0.00000 -0.00020 -0.00002 -0.00022 3.14072 D9 -3.14093 0.00000 0.00020 0.00002 0.00021 -3.14072 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95472 -0.00001 0.00006 -0.00004 0.00002 -0.95471 D12 1.16819 0.00000 0.00014 -0.00005 0.00009 1.16828 D13 -3.07831 0.00000 -0.00003 0.00006 0.00003 -3.07828 D14 -3.12039 -0.00001 -0.00007 0.00002 -0.00005 -3.12044 D15 -0.99747 0.00000 0.00002 0.00001 0.00002 -0.99745 D16 1.03921 0.00000 -0.00015 0.00011 -0.00004 1.03918 D17 1.08174 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D18 -3.07853 -0.00001 0.00004 -0.00011 -0.00007 -3.07860 D19 -1.04184 -0.00001 -0.00013 0.00000 -0.00013 -1.04197 D20 0.94595 0.00002 0.00014 0.00016 0.00030 0.94625 D21 3.09405 0.00001 0.00018 0.00006 0.00025 3.09429 D22 -1.09653 0.00000 0.00026 -0.00005 0.00022 -1.09631 D23 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D24 -1.03102 -0.00001 0.00009 -0.00016 -0.00006 -1.03109 D25 1.06159 -0.00002 0.00017 -0.00027 -0.00009 1.06150 D26 -1.08342 0.00000 0.00006 0.00006 0.00012 -1.08329 D27 1.06468 -0.00001 0.00010 -0.00003 0.00007 1.06475 D28 -3.12590 -0.00002 0.00019 -0.00014 0.00004 -3.12585 D29 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D30 -0.01544 0.00000 0.00017 -0.00003 0.00014 -0.01529 D31 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D32 2.13429 -0.00001 0.00026 -0.00001 0.00025 2.13454 D33 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D34 -2.14417 0.00001 0.00034 0.00014 0.00047 -2.14369 D35 -1.16821 0.00000 -0.00013 0.00006 -0.00008 -1.16829 D36 3.07829 0.00000 0.00003 -0.00005 -0.00002 3.07827 D37 0.95471 0.00001 -0.00005 0.00005 0.00000 0.95470 D38 0.99746 0.00000 -0.00001 0.00000 -0.00001 0.99744 D39 -1.03923 0.00000 0.00016 -0.00011 0.00005 -1.03918 D40 3.12037 0.00001 0.00008 -0.00001 0.00006 3.12043 D41 3.07851 0.00001 -0.00003 0.00012 0.00008 3.07860 D42 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D43 -1.08176 0.00002 0.00005 0.00011 0.00016 -1.08160 D44 -0.94597 -0.00002 -0.00013 -0.00015 -0.00028 -0.94626 D45 -3.09407 -0.00001 -0.00017 -0.00005 -0.00023 -3.09430 D46 1.09650 0.00000 -0.00025 0.00006 -0.00020 1.09630 D47 -3.10409 0.00000 -0.00004 0.00007 0.00002 -3.10406 D48 1.03100 0.00001 -0.00009 0.00016 0.00008 1.03108 D49 -1.06161 0.00002 -0.00017 0.00027 0.00011 -1.06151 D50 1.08340 0.00000 -0.00006 -0.00005 -0.00011 1.08329 D51 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D52 3.12587 0.00002 -0.00018 0.00015 -0.00003 3.12584 D53 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D54 -2.10428 -0.00001 -0.00002 -0.00009 -0.00011 -2.10439 D55 2.10977 -0.00001 0.00000 -0.00002 -0.00002 2.10975 D56 2.10431 0.00001 0.00001 0.00008 0.00009 2.10440 D57 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D58 -2.06912 0.00000 0.00001 0.00007 0.00008 -2.06904 D59 -2.10974 0.00001 -0.00001 0.00001 0.00000 -2.10974 D60 2.06915 0.00000 -0.00003 -0.00008 -0.00011 2.06905 D61 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D62 1.73466 0.00003 0.00126 0.00185 0.00311 1.73777 D63 -2.43693 0.00001 0.00160 0.00146 0.00307 -2.43387 D64 -0.37781 0.00001 0.00170 0.00127 0.00296 -0.37484 D65 -1.73463 -0.00003 -0.00127 -0.00186 -0.00313 -1.73776 D66 2.43696 -0.00001 -0.00161 -0.00147 -0.00308 2.43388 D67 0.37783 -0.00001 -0.00170 -0.00127 -0.00298 0.37485 D68 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D69 2.12044 0.00000 0.00014 -0.00007 0.00007 2.12051 D70 -2.13763 0.00001 0.00036 -0.00003 0.00033 -2.13730 D71 -2.12040 0.00000 -0.00015 0.00005 -0.00010 -2.12050 D72 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D73 2.02514 0.00001 0.00021 0.00003 0.00024 2.02538 D74 2.13767 -0.00001 -0.00037 0.00001 -0.00036 2.13731 D75 -2.02509 -0.00001 -0.00023 -0.00005 -0.00028 -2.02537 D76 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D77 1.86239 0.00002 0.00085 0.00092 0.00176 1.86415 D78 -0.22631 0.00001 0.00100 0.00080 0.00180 -0.22451 D79 -2.30775 0.00001 0.00092 0.00081 0.00174 -2.30602 D80 -1.86243 -0.00002 -0.00083 -0.00090 -0.00173 -1.86417 D81 0.22627 -0.00001 -0.00098 -0.00079 -0.00177 0.22450 D82 2.30771 -0.00001 -0.00090 -0.00080 -0.00170 2.30601 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005557 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.129580D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627987 -0.669084 1.487320 2 6 0 0.733130 -1.294566 0.115860 3 6 0 0.733230 1.294545 0.115300 4 6 0 0.628039 0.669665 1.487031 5 1 0 0.558343 -1.277277 2.385128 6 1 0 0.714125 -2.387806 0.150159 7 1 0 0.714309 2.387801 0.149126 8 1 0 0.558443 1.278251 2.384576 9 6 0 2.039164 0.777784 -0.557440 10 1 0 2.903951 1.169617 -0.013614 11 1 0 2.103957 1.168098 -1.581086 12 6 0 2.039106 -0.778195 -0.557101 13 1 0 2.903860 -1.169856 -0.013100 14 1 0 2.103874 -1.168961 -1.580576 15 6 0 -2.343480 0.000135 0.276999 16 6 0 -0.434810 -0.777058 -0.760775 17 6 0 -0.434753 0.776748 -0.761107 18 1 0 -2.246923 0.000362 1.372496 19 1 0 -0.339253 -1.188180 -1.773386 20 1 0 -0.339173 1.187430 -1.773895 21 1 0 -3.402663 0.000116 -0.007627 22 8 0 -1.723155 1.143822 -0.275500 23 8 0 -1.723243 -1.143829 -0.275022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.179318 1.093943 3.682565 3.338078 2.500526 7 H 3.338078 3.682565 1.093943 2.179317 4.296141 8 H 2.145231 3.434672 2.276056 1.086650 2.555528 9 C 2.875047 2.540411 1.557269 2.486529 3.882630 10 H 3.288409 3.286551 2.178131 2.771581 4.152485 11 H 3.868959 3.289909 2.184630 3.440946 4.909138 12 C 2.486528 1.557269 2.540411 2.875045 3.331434 13 H 2.771576 2.178130 3.286548 3.288402 3.356261 14 H 3.440946 2.184631 3.289912 3.868959 4.257606 15 C 3.277553 3.341818 3.341824 3.277557 3.807436 16 C 2.489001 1.549318 2.534436 2.876680 3.336657 17 C 2.876677 2.534435 1.549318 2.489000 3.886394 18 H 2.954056 3.483775 3.483786 2.954064 3.244580 19 H 3.440526 2.174988 3.298678 3.875250 4.255215 20 H 3.875250 3.298682 2.174989 3.440526 4.917091 21 H 4.350728 4.335462 4.335466 4.350730 4.800685 22 O 3.452829 3.483135 2.491840 2.976483 4.259800 23 O 2.976494 2.491842 3.483142 3.452842 3.507113 6 7 8 9 10 6 H 0.000000 7 H 4.775607 0.000000 8 H 4.296141 2.500526 0.000000 9 C 3.503909 2.201507 3.331436 0.000000 10 H 4.180599 2.510973 3.356266 1.094137 0.000000 11 H 4.192051 2.532278 4.257608 1.097449 1.759819 12 C 2.201508 3.503909 3.882628 1.555979 2.199388 13 H 2.510974 4.180595 4.152476 2.199388 2.339473 14 H 2.532277 4.192054 4.909138 2.200184 2.926506 15 C 3.881663 3.881672 3.807443 4.528642 5.384020 16 C 2.178155 3.487797 3.886397 2.929066 3.936383 17 C 3.487797 2.178155 3.336655 2.482287 3.443840 18 H 3.995655 3.995672 3.244593 4.764408 5.460765 19 H 2.499746 4.194483 4.917091 3.316686 4.378855 20 H 4.194487 2.499745 4.255213 2.702602 3.690089 21 H 4.761828 4.761834 4.800689 5.524540 6.414136 22 O 4.312066 2.769300 3.507101 3.790583 4.634582 23 O 2.769299 4.312073 4.259815 4.234154 5.179892 11 12 13 14 15 11 H 0.000000 12 C 2.200183 0.000000 13 H 2.926509 1.094137 0.000000 14 H 2.337059 1.097449 1.759819 0.000000 15 C 4.959467 4.528641 5.384015 4.959469 0.000000 16 C 3.301799 2.482286 3.443839 2.696401 2.307385 17 C 2.696399 2.929069 3.936384 3.301809 2.307387 18 H 5.386781 4.764403 5.460756 5.386779 1.099744 19 H 3.399750 2.702597 3.690085 2.450799 3.103723 20 H 2.450802 3.316697 4.378865 3.399768 3.103720 21 H 5.844896 5.524539 6.414132 5.844900 1.096758 22 O 4.043752 4.234153 5.179887 4.658148 1.413534 23 O 4.658140 3.790584 4.634583 4.043752 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553806 0.000000 18 H 2.904992 2.904995 0.000000 19 H 1.097056 2.212413 3.866317 0.000000 20 H 2.212413 1.097057 3.866318 2.375609 0.000000 21 H 3.159016 3.159015 1.800131 3.730205 3.730199 22 O 2.363283 1.424969 2.073095 3.097915 2.040219 23 O 1.424969 2.363282 2.073096 2.040218 3.097908 21 22 23 21 H 0.000000 22 O 2.049528 0.000000 23 O 2.049527 2.287651 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 -0.632216 0.669365 1.479905 2 6 0 -0.731372 1.294555 0.107866 3 6 0 -0.731378 -1.294556 0.107850 4 6 0 -0.632220 -0.669384 1.479897 5 1 0 -0.566528 1.277749 2.377882 6 1 0 -0.712556 2.387803 0.142018 7 1 0 -0.712566 -2.387804 0.141988 8 1 0 -0.566535 -1.277779 2.377866 9 6 0 -2.034370 -0.777983 -0.570714 10 1 0 -2.901517 -1.169734 -0.030600 11 1 0 -2.094664 -1.168514 -1.594552 12 6 0 -2.034369 0.777996 -0.570702 13 1 0 -2.901512 1.169740 -0.030576 14 1 0 -2.094666 1.168544 -1.594533 15 6 0 2.344549 -0.000001 0.282754 16 6 0 0.440416 0.776906 -0.763535 17 6 0 0.440415 -0.776901 -0.763541 18 1 0 2.243193 0.000000 1.377818 19 1 0 0.349282 1.187811 -1.776641 20 1 0 0.349288 -1.187798 -1.776651 21 1 0 3.404968 -0.000002 0.002772 22 8 0 1.726690 -1.143826 -0.272216 23 8 0 1.726695 1.143826 -0.272218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406875 1.1622974 1.0592406 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 674.9066080052 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo product B3YLP opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000088 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.42D-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 -0.000001289 0.000043632 0.000021189 2 6 -0.000002086 -0.000024157 -0.000058657 3 6 -0.000002238 0.000024085 -0.000058612 4 6 -0.000001209 -0.000043614 0.000021150 5 1 -0.000001151 -0.000010958 0.000005491 6 1 -0.000002368 0.000015212 0.000005299 7 1 -0.000002356 -0.000015202 0.000005293 8 1 -0.000001167 0.000010955 0.000005503 9 6 0.000011620 0.000032000 0.000011057 10 1 -0.000009776 -0.000003244 -0.000003608 11 1 -0.000003092 -0.000002665 0.000004469 12 6 0.000011557 -0.000032053 0.000011175 13 1 -0.000009746 0.000003257 -0.000003642 14 1 -0.000003119 0.000002674 0.000004460 15 6 0.000004819 0.000000178 -0.000061605 16 6 0.000055702 0.000082149 -0.000014312 17 6 0.000055771 -0.000082077 -0.000014183 18 1 -0.000010195 -0.000000041 -0.000002597 19 1 0.000008404 0.000006876 0.000005065 20 1 0.000008422 -0.000006841 0.000005117 21 1 -0.000015928 0.000000031 0.000024696 22 8 -0.000045379 -0.000012120 0.000043556 23 8 -0.000045198 0.000011925 0.000043698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082149 RMS 0.000026878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066702 RMS 0.000011597 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= -4.03D-07 DEPred=-3.13D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01163 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05546 0.06535 0.06874 Eigenvalues --- 0.07563 0.07568 0.07741 0.07960 0.08391 Eigenvalues --- 0.08444 0.08785 0.09670 0.10147 0.10450 Eigenvalues --- 0.11750 0.12153 0.12470 0.14616 0.16000 Eigenvalues --- 0.16845 0.18528 0.20199 0.24226 0.24777 Eigenvalues --- 0.25538 0.25807 0.27423 0.28067 0.28580 Eigenvalues --- 0.30132 0.32891 0.32905 0.33025 0.33194 Eigenvalues --- 0.33198 0.33229 0.33339 0.33380 0.33902 Eigenvalues --- 0.34497 0.35088 0.35937 0.36215 0.36341 Eigenvalues --- 0.39102 0.39347 0.51258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.18088594D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12647 -0.02807 -0.18704 0.08285 0.00578 Iteration 1 RMS(Cart)= 0.00014436 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 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R5 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R6 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R9 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R10 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R13 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R14 2.94037 0.00002 0.00000 0.00008 0.00008 2.94045 R15 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R16 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R17 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R18 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R22 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R23 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R24 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R25 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A5 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A6 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A7 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A8 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A9 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A10 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A11 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A12 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A13 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A14 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A15 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A16 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A20 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A24 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A27 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A28 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A29 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A33 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A34 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A35 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A36 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 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 0.00000 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A41 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A43 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A44 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A45 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A46 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A47 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A48 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A49 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A50 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 D1 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D2 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D3 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D4 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D5 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D6 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D9 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D12 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16826 D13 -3.07828 0.00000 -0.00004 0.00003 0.00000 -3.07828 D14 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D15 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D16 1.03918 0.00000 -0.00001 0.00004 0.00003 1.03921 D17 1.08160 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D18 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D19 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D20 0.94625 0.00000 0.00005 0.00001 0.00005 0.94630 D21 3.09429 0.00000 -0.00002 0.00003 0.00001 3.09431 D22 -1.09631 0.00000 -0.00003 0.00005 0.00002 -1.09629 D23 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D24 -1.03109 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D25 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D26 -1.08329 0.00000 0.00003 0.00002 0.00005 -1.08325 D27 1.06475 0.00000 -0.00004 0.00004 0.00001 1.06475 D28 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D29 3.12545 -0.00001 -0.00003 -0.00003 -0.00007 3.12538 D30 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D31 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D32 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D33 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D34 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D35 -1.16829 0.00000 0.00001 0.00001 0.00002 -1.16827 D36 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D37 0.95470 0.00001 0.00005 -0.00001 0.00005 0.95475 D38 0.99744 0.00000 -0.00002 0.00000 -0.00002 0.99743 D39 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D40 3.12043 0.00000 0.00003 -0.00002 0.00001 3.12045 D41 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D42 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D43 -1.08160 0.00001 0.00005 0.00005 0.00010 -1.08150 D44 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94631 D45 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D46 1.09630 0.00000 0.00004 -0.00005 -0.00001 1.09629 D47 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D48 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D49 -1.06151 0.00000 0.00009 0.00001 0.00010 -1.06141 D50 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D51 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06476 D52 3.12584 0.00000 0.00005 -0.00006 0.00000 3.12584 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10439 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D55 2.10975 0.00000 -0.00004 -0.00001 -0.00004 2.10971 D56 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D59 -2.10974 0.00000 0.00003 0.00000 0.00004 -2.10971 D60 2.06905 0.00000 -0.00001 0.00003 0.00003 2.06907 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 D63 -2.43387 -0.00001 0.00035 0.00008 0.00042 -2.43345 D64 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 D65 -1.73776 0.00000 -0.00029 -0.00028 -0.00058 -1.73834 D66 2.43388 0.00001 -0.00035 -0.00008 -0.00043 2.43345 D67 0.37485 -0.00001 -0.00042 -0.00027 -0.00069 0.37416 D68 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 -0.00004 0.00000 -0.00004 2.12048 D70 -2.13730 0.00000 -0.00004 0.00010 0.00006 -2.13724 D71 -2.12050 0.00000 0.00003 0.00000 0.00003 -2.12047 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02538 0.00000 -0.00001 0.00010 0.00009 2.02547 D74 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D75 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D76 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D77 1.86415 0.00001 0.00030 0.00015 0.00045 1.86460 D78 -0.22451 0.00000 0.00025 0.00016 0.00041 -0.22410 D79 -2.30602 0.00001 0.00029 0.00011 0.00040 -2.30562 D80 -1.86417 -0.00001 -0.00030 -0.00014 -0.00044 -1.86461 D81 0.22450 0.00000 -0.00024 -0.00016 -0.00040 0.22410 D82 2.30601 -0.00001 -0.00029 -0.00010 -0.00039 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001190 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.964677D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5573 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5573 -DE/DX = 0.0 ! ! R10 R(3,17) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0866 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,6) 112.5825 -DE/DX = 0.0 ! ! A5 A(1,2,12) 108.2597 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.8346 -DE/DX = 0.0 ! ! A7 A(6,2,12) 111.069 -DE/DX = 0.0 ! ! A8 A(6,2,16) 109.7826 -DE/DX = 0.0 ! ! A9 A(12,2,16) 106.0767 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.5825 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.2598 -DE/DX = 0.0 ! ! A12 A(4,3,17) 108.8344 -DE/DX = 0.0 ! ! A13 A(7,3,9) 111.0691 -DE/DX = 0.0 ! ! A14 A(7,3,17) 109.7826 -DE/DX = 0.0 ! ! A15 A(9,3,17) 106.0767 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,8) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,8) 121.5123 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.2239 -DE/DX = 0.0 ! ! A20 A(3,9,11) 109.5384 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.3728 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.98 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.8462 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(2,12,13) 109.2238 -DE/DX = 0.0 ! ! A27 A(2,12,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5275 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8076 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8076 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0349 -DE/DX = 0.0 ! ! A37 A(2,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,16,19) 109.3556 -DE/DX = 0.0 ! ! A39 A(2,16,23) 113.7506 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9215 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2744 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.3556 -DE/DX = 0.0 ! ! A45 A(3,17,22) 113.7504 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9964 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9215 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2744 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7576 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7575 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.0752 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 57.7489 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -57.1265 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.876 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -122.2998 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 122.8247 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 179.9498 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9498 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -54.7008 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) 66.9375 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -176.3724 -DE/DX = 0.0 ! ! D14 D(6,2,12,9) -178.788 -DE/DX = 0.0 ! ! D15 D(6,2,12,13) -57.1497 -DE/DX = 0.0 ! ! D16 D(6,2,12,14) 59.5405 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) 61.9708 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) -176.3908 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) -59.7007 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) 54.2162 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 177.29 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -62.8137 -DE/DX = 0.0 ! ! D23 D(6,2,16,17) 177.8494 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) -59.0769 -DE/DX = 0.0 ! ! D25 D(6,2,16,23) 60.8194 -DE/DX = 0.0 ! ! D26 D(12,2,16,17) -62.0682 -DE/DX = 0.0 ! ! D27 D(12,2,16,19) 61.0055 -DE/DX = 0.0 ! ! D28 D(12,2,16,23) -179.0981 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 179.0751 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -0.8761 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -57.7489 -DE/DX = 0.0 ! ! D32 D(9,3,4,8) 122.2999 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 57.1265 -DE/DX = 0.0 ! ! D34 D(17,3,4,8) -122.8247 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) -66.9378 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) 176.372 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 54.7005 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) 57.1493 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) -59.5408 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) 178.7877 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) 176.3906 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) 59.7005 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) -61.9711 -DE/DX = 0.0 ! ! D44 D(4,3,17,16) -54.2167 -DE/DX = 0.0 ! ! D45 D(4,3,17,20) -177.2904 -DE/DX = 0.0 ! ! D46 D(4,3,17,22) 62.8132 -DE/DX = 0.0 ! ! D47 D(7,3,17,16) -177.8497 -DE/DX = 0.0 ! ! D48 D(7,3,17,20) 59.0765 -DE/DX = 0.0 ! ! D49 D(7,3,17,22) -60.8198 -DE/DX = 0.0 ! ! D50 D(9,3,17,16) 62.0678 -DE/DX = 0.0 ! ! D51 D(9,3,17,20) -61.006 -DE/DX = 0.0 ! ! D52 D(9,3,17,22) 179.0977 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) 0.0002 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) -120.5728 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) 120.8799 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) 120.5733 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0003 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -118.547 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) -120.8794 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 118.5476 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0003 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5668 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4504 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.477 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5664 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4508 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4773 -DE/DX = 0.0 ! ! D68 D(2,16,17,3) 0.0003 -DE/DX = 0.0 ! ! D69 D(2,16,17,20) 121.4965 -DE/DX = 0.0 ! ! D70 D(2,16,17,22) -122.4581 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -121.4958 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0004 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.0459 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 122.4589 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.045 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0005 -DE/DX = 0.0 ! ! D77 D(2,16,23,15) 106.808 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.8635 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1252 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -106.8088 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.8627 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 132.1244 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627987 -0.669084 1.487320 2 6 0 0.733130 -1.294566 0.115860 3 6 0 0.733230 1.294545 0.115300 4 6 0 0.628039 0.669665 1.487031 5 1 0 0.558343 -1.277277 2.385128 6 1 0 0.714125 -2.387806 0.150159 7 1 0 0.714309 2.387801 0.149126 8 1 0 0.558443 1.278251 2.384576 9 6 0 2.039164 0.777784 -0.557440 10 1 0 2.903951 1.169617 -0.013614 11 1 0 2.103957 1.168098 -1.581086 12 6 0 2.039106 -0.778195 -0.557101 13 1 0 2.903860 -1.169856 -0.013100 14 1 0 2.103874 -1.168961 -1.580576 15 6 0 -2.343480 0.000135 0.276999 16 6 0 -0.434810 -0.777058 -0.760775 17 6 0 -0.434753 0.776748 -0.761107 18 1 0 -2.246923 0.000362 1.372496 19 1 0 -0.339253 -1.188180 -1.773386 20 1 0 -0.339173 1.187430 -1.773895 21 1 0 -3.402663 0.000116 -0.007627 22 8 0 -1.723155 1.143822 -0.275500 23 8 0 -1.723243 -1.143829 -0.275022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.179318 1.093943 3.682565 3.338078 2.500526 7 H 3.338078 3.682565 1.093943 2.179317 4.296141 8 H 2.145231 3.434672 2.276056 1.086650 2.555528 9 C 2.875047 2.540411 1.557269 2.486529 3.882630 10 H 3.288409 3.286551 2.178131 2.771581 4.152485 11 H 3.868959 3.289909 2.184630 3.440946 4.909138 12 C 2.486528 1.557269 2.540411 2.875045 3.331434 13 H 2.771576 2.178130 3.286548 3.288402 3.356261 14 H 3.440946 2.184631 3.289912 3.868959 4.257606 15 C 3.277553 3.341818 3.341824 3.277557 3.807436 16 C 2.489001 1.549318 2.534436 2.876680 3.336657 17 C 2.876677 2.534435 1.549318 2.489000 3.886394 18 H 2.954056 3.483775 3.483786 2.954064 3.244580 19 H 3.440526 2.174988 3.298678 3.875250 4.255215 20 H 3.875250 3.298682 2.174989 3.440526 4.917091 21 H 4.350728 4.335462 4.335466 4.350730 4.800685 22 O 3.452829 3.483135 2.491840 2.976483 4.259800 23 O 2.976494 2.491842 3.483142 3.452842 3.507113 6 7 8 9 10 6 H 0.000000 7 H 4.775607 0.000000 8 H 4.296141 2.500526 0.000000 9 C 3.503909 2.201507 3.331436 0.000000 10 H 4.180599 2.510973 3.356266 1.094137 0.000000 11 H 4.192051 2.532278 4.257608 1.097449 1.759819 12 C 2.201508 3.503909 3.882628 1.555979 2.199388 13 H 2.510974 4.180595 4.152476 2.199388 2.339473 14 H 2.532277 4.192054 4.909138 2.200184 2.926506 15 C 3.881663 3.881672 3.807443 4.528642 5.384020 16 C 2.178155 3.487797 3.886397 2.929066 3.936383 17 C 3.487797 2.178155 3.336655 2.482287 3.443840 18 H 3.995655 3.995672 3.244593 4.764408 5.460765 19 H 2.499746 4.194483 4.917091 3.316686 4.378855 20 H 4.194487 2.499745 4.255213 2.702602 3.690089 21 H 4.761828 4.761834 4.800689 5.524540 6.414136 22 O 4.312066 2.769300 3.507101 3.790583 4.634582 23 O 2.769299 4.312073 4.259815 4.234154 5.179892 11 12 13 14 15 11 H 0.000000 12 C 2.200183 0.000000 13 H 2.926509 1.094137 0.000000 14 H 2.337059 1.097449 1.759819 0.000000 15 C 4.959467 4.528641 5.384015 4.959469 0.000000 16 C 3.301799 2.482286 3.443839 2.696401 2.307385 17 C 2.696399 2.929069 3.936384 3.301809 2.307387 18 H 5.386781 4.764403 5.460756 5.386779 1.099744 19 H 3.399750 2.702597 3.690085 2.450799 3.103723 20 H 2.450802 3.316697 4.378865 3.399768 3.103720 21 H 5.844896 5.524539 6.414132 5.844900 1.096758 22 O 4.043752 4.234153 5.179887 4.658148 1.413534 23 O 4.658140 3.790584 4.634583 4.043752 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553806 0.000000 18 H 2.904992 2.904995 0.000000 19 H 1.097056 2.212413 3.866317 0.000000 20 H 2.212413 1.097057 3.866318 2.375609 0.000000 21 H 3.159016 3.159015 1.800131 3.730205 3.730199 22 O 2.363283 1.424969 2.073095 3.097915 2.040219 23 O 1.424969 2.363282 2.073096 2.040218 3.097908 21 22 23 21 H 0.000000 22 O 2.049528 0.000000 23 O 2.049527 2.287651 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 -0.632216 0.669365 1.479905 2 6 0 -0.731372 1.294555 0.107866 3 6 0 -0.731378 -1.294556 0.107850 4 6 0 -0.632220 -0.669384 1.479897 5 1 0 -0.566528 1.277749 2.377882 6 1 0 -0.712556 2.387803 0.142018 7 1 0 -0.712566 -2.387804 0.141988 8 1 0 -0.566535 -1.277779 2.377866 9 6 0 -2.034370 -0.777983 -0.570714 10 1 0 -2.901517 -1.169734 -0.030600 11 1 0 -2.094664 -1.168514 -1.594552 12 6 0 -2.034369 0.777996 -0.570702 13 1 0 -2.901512 1.169740 -0.030576 14 1 0 -2.094666 1.168544 -1.594533 15 6 0 2.344549 -0.000001 0.282754 16 6 0 0.440416 0.776906 -0.763535 17 6 0 0.440415 -0.776901 -0.763541 18 1 0 2.243193 0.000000 1.377818 19 1 0 0.349282 1.187811 -1.776641 20 1 0 0.349288 -1.187798 -1.776651 21 1 0 3.404968 -0.000002 0.002772 22 8 0 1.726690 -1.143826 -0.272216 23 8 0 1.726695 1.143826 -0.272218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406875 1.1622974 1.0592406 ********************************************************************** 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 0.70833 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 -- 1.38527 1.39304 1.47963 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 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 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 -- 2.81971 2.84354 2.87859 2.88833 2.93728 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 0.360506 -0.045469 0.664726 0.367828 -0.036686 2 C 0.360506 5.082384 0.008009 -0.045469 -0.042708 0.369219 3 C -0.045469 0.008009 5.082384 0.360505 0.005446 0.000148 4 C 0.664726 -0.045469 0.360505 4.941697 -0.047095 0.006232 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.005661 6 H -0.036686 0.369219 0.000148 0.006232 -0.005661 0.606830 7 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 0.000001 8 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 -0.000137 9 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.005288 10 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 -0.000133 11 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000157 12 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.036562 13 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.002562 14 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 -0.001858 15 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000365 16 C -0.026687 0.343218 -0.048107 -0.028431 0.002309 -0.037270 17 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.005480 18 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000090 19 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 -0.003932 20 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000193 21 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000004 22 O -0.000935 0.000023 -0.049862 0.005344 -0.000027 -0.000065 23 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 0.000432 7 8 9 10 11 12 1 C 0.006232 -0.047095 -0.030771 0.002201 0.000968 -0.029883 2 C 0.000148 0.005446 -0.043914 0.001518 0.001133 0.327552 3 C 0.369219 -0.042708 0.327552 -0.025572 -0.036319 -0.043914 4 C -0.036686 0.367828 -0.029883 -0.004543 0.005205 -0.030771 5 H -0.000137 -0.006758 -0.000116 -0.000009 0.000018 0.003026 6 H 0.000001 -0.000137 0.005288 -0.000133 -0.000157 -0.036562 7 H 0.606830 -0.005661 -0.036562 -0.002562 -0.001858 0.005288 8 H -0.005661 0.592201 0.003026 0.000506 -0.000170 -0.000116 9 C -0.036562 0.003026 5.111680 0.367223 0.360620 0.351543 10 H -0.002562 0.000506 0.367223 0.583397 -0.036783 -0.030269 11 H -0.001858 -0.000170 0.360620 -0.036783 0.605968 -0.032473 12 C 0.005288 -0.000116 0.351543 -0.030269 -0.032473 5.111681 13 H -0.000133 -0.000009 -0.030269 -0.009863 0.004279 0.367222 14 H -0.000157 0.000018 -0.032473 0.004279 -0.008683 0.360620 15 C -0.000365 -0.000082 -0.000047 0.000002 -0.000008 -0.000047 16 C 0.005480 0.000063 -0.016249 0.000220 0.001435 -0.033795 17 C -0.037270 0.002309 -0.033795 0.003783 -0.005205 -0.016249 18 H 0.000090 0.000313 -0.000086 0.000001 -0.000003 -0.000086 19 H -0.000193 0.000019 0.000491 0.000020 -0.000441 0.000160 20 H -0.003932 -0.000173 0.000160 -0.000230 0.006535 0.000491 21 H -0.000004 -0.000003 0.000014 0.000000 0.000000 0.000014 22 O 0.000432 0.000132 0.002811 -0.000061 0.000069 0.000215 23 O -0.000065 -0.000027 0.000215 0.000001 0.000001 0.002811 13 14 15 16 17 18 1 C -0.004543 0.005205 0.001171 -0.026687 -0.028431 0.001422 2 C -0.025572 -0.036319 0.000408 0.343218 -0.048107 0.002649 3 C 0.001518 0.001133 0.000408 -0.048107 0.343219 0.002649 4 C 0.002201 0.000968 0.001171 -0.028431 -0.026687 0.001422 5 H 0.000506 -0.000170 -0.000082 0.002309 0.000063 0.000313 6 H -0.002562 -0.001858 -0.000365 -0.037270 0.005480 0.000090 7 H -0.000133 -0.000157 -0.000365 0.005480 -0.037270 0.000090 8 H -0.000009 0.000018 -0.000082 0.000063 0.002309 0.000313 9 C -0.030269 -0.032473 -0.000047 -0.016249 -0.033795 -0.000086 10 H -0.009863 0.004279 0.000002 0.000220 0.003783 0.000001 11 H 0.004279 -0.008683 -0.000008 0.001435 -0.005205 -0.000003 12 C 0.367222 0.360620 -0.000047 -0.033795 -0.016249 -0.000086 13 H 0.583397 -0.036783 0.000002 0.003783 0.000220 0.000001 14 H -0.036783 0.605968 -0.000008 -0.005205 0.001435 -0.000003 15 C 0.000002 -0.000008 4.639605 -0.059601 -0.059601 0.358832 16 C 0.003783 -0.005205 -0.059601 4.892629 0.331143 0.001235 17 C 0.000220 0.001435 -0.059601 0.331143 4.892629 0.001235 18 H 0.000001 -0.000003 0.358832 0.001235 0.001235 0.673620 19 H -0.000230 0.006535 0.006309 0.365725 -0.034798 -0.000527 20 H 0.000020 -0.000441 0.006308 -0.034798 0.365725 -0.000527 21 H 0.000000 0.000000 0.364983 0.003252 0.003252 -0.069858 22 O 0.000001 0.000001 0.264797 -0.036360 0.246286 -0.049626 23 O -0.000061 0.000069 0.264798 0.246286 -0.036360 -0.049626 19 20 21 22 23 1 C 0.005960 0.000872 0.000368 -0.000935 0.005344 2 C -0.064674 0.002838 -0.000444 0.000023 -0.049861 3 C 0.002838 -0.064674 -0.000444 -0.049862 0.000024 4 C 0.000872 0.005960 0.000368 0.005344 -0.000935 5 H -0.000173 0.000019 -0.000003 -0.000027 0.000132 6 H -0.003932 -0.000193 -0.000004 -0.000065 0.000432 7 H -0.000193 -0.003932 -0.000004 0.000432 -0.000065 8 H 0.000019 -0.000173 -0.000003 0.000132 -0.000027 9 C 0.000491 0.000160 0.000014 0.002811 0.000215 10 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 11 H -0.000441 0.006535 0.000000 0.000069 0.000001 12 C 0.000160 0.000491 0.000014 0.000215 0.002811 13 H -0.000230 0.000020 0.000000 0.000001 -0.000061 14 H 0.006535 -0.000441 0.000000 0.000001 0.000069 15 C 0.006309 0.006308 0.364983 0.264797 0.264798 16 C 0.365725 -0.034798 0.003252 -0.036360 0.246286 17 C -0.034798 0.365725 0.003252 0.246286 -0.036360 18 H -0.000527 -0.000527 -0.069858 -0.049626 -0.049626 19 H 0.627300 -0.005568 0.000260 0.002296 -0.041649 20 H -0.005568 0.627300 0.000260 -0.041649 0.002296 21 H 0.000260 0.000260 0.627352 -0.034085 -0.034085 22 O 0.002296 -0.041649 -0.034085 8.247639 -0.048661 23 O -0.041649 0.002296 -0.034085 -0.048661 8.247638 Mulliken charges: 1 1 C -0.113998 2 C -0.147984 3 C -0.147984 4 C -0.113997 5 H 0.131078 6 H 0.131865 7 H 0.131865 8 H 0.131078 9 C -0.276459 10 H 0.146875 11 H 0.135870 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211412 16 C 0.129724 17 C 0.129724 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138806 22 O -0.508717 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016119 3 C -0.016118 4 C 0.017081 9 C 0.006286 12 C 0.006286 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508717 23 O -0.508716 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8158 XXY= -0.0001 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7028 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= -0.0001 XXXZ= 5.4138 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066080052D+02 E-N=-2.515053747325D+03 KE= 4.960199756057D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C9H12O2|DP2615|16- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,0.6279870572,-0.6690840046,1.487 3203651|C,0.7331302188,-1.2945655527,0.1158597648|C,0.7332299887,1.294 5451555,0.1153000047|C,0.6280394029,0.6696647012,1.4870310633|H,0.5583 430681,-1.2772765923,2.3851283659|H,0.7141254135,-2.387805502,0.150158 581|H,0.7143090333,2.3878012722,0.1491264928|H,0.5584429418,1.27825088 98,2.3845759742|C,2.0391642839,0.7777835275,-0.5574402887|H,2.90395054 29,1.1696170073,-0.0136141531|H,2.1039566137,1.168097771,-1.5810863397 |C,2.0391060048,-0.7781951214,-0.5571011165|H,2.9038601041,-1.16985617 83,-0.0130996876|H,2.1038739415,-1.16896074,-1.5805764485|C,-2.3434804 755,0.0001354383,0.2769989302|C,-0.4348098852,-0.7770580517,-0.7607749 607|C,-0.4347528633,0.7767483393,-0.7611070994|H,-2.2469229903,0.00036 1509,1.3724958527|H,-0.3392533109,-1.1881796766,-1.7733858145|H,-0.339 1730916,1.1874295292,-1.7738946223|H,-3.4026625194,0.0001160838,-0.007 6266438|O,-1.7231546381,1.1438222568,-0.2754995092|O,-1.723242841,-1.1 438290613,-0.2750217106||Version=EM64W-G09RevD.01|State=1-A|HF=-500.58 57096|RMSD=4.221e-009|RMSF=2.688e-005|Dipole=0.6590053,-0.0000186,0.03 75609|Quadrupole=-0.6954247,-1.3340903,2.029515,-0.0003311,-1.460809,0 .0007543|PG=C01 [X(C9H12O2)]||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 11 minutes 41.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 09:56:58 2017. 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo product B3YLP opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6279870572,-0.6690840046,1.4873203651 C,0,0.7331302188,-1.2945655527,0.1158597648 C,0,0.7332299887,1.2945451555,0.1153000047 C,0,0.6280394029,0.6696647012,1.4870310633 H,0,0.5583430681,-1.2772765923,2.3851283659 H,0,0.7141254135,-2.387805502,0.150158581 H,0,0.7143090333,2.3878012722,0.1491264928 H,0,0.5584429418,1.2782508898,2.3845759742 C,0,2.0391642839,0.7777835275,-0.5574402887 H,0,2.9039505429,1.1696170073,-0.0136141531 H,0,2.1039566137,1.168097771,-1.5810863397 C,0,2.0391060048,-0.7781951214,-0.5571011165 H,0,2.9038601041,-1.1698561783,-0.0130996876 H,0,2.1038739415,-1.16896074,-1.5805764485 C,0,-2.3434804755,0.0001354383,0.2769989302 C,0,-0.4348098852,-0.7770580517,-0.7607749607 C,0,-0.4347528633,0.7767483393,-0.7611070994 H,0,-2.2469229903,0.000361509,1.3724958527 H,0,-0.3392533109,-1.1881796766,-1.7733858145 H,0,-0.3391730916,1.1874295292,-1.7738946223 H,0,-3.4026625194,0.0001160838,-0.0076266438 O,0,-1.7231546381,1.1438222568,-0.2754995092 O,0,-1.723242841,-1.1438290613,-0.2750217106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5573 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5493 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0939 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5573 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.5493 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.556 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 112.5825 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 108.2597 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.8346 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 111.069 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 109.7826 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 106.0767 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 112.5825 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 108.2598 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 108.8344 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 111.0691 calculate D2E/DX2 analytically ! ! A14 A(7,3,17) 109.7826 calculate D2E/DX2 analytically ! ! A15 A(9,3,17) 106.0767 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4404 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 109.2239 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 109.5384 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 109.3728 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8328 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.98 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.8462 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 109.2238 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 109.5384 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.98 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.8463 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0784 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.5275 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.5276 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.8076 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.8076 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0349 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 109.3556 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 113.7506 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2744 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.5188 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 109.3556 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 113.7504 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9964 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9215 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.2744 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7576 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.7575 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.0752 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 57.7489 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -57.1265 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.876 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -122.2998 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 122.8247 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 179.9498 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9498 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -54.7008 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 66.9375 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) -176.3724 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,9) -178.788 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,13) -57.1497 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,14) 59.5405 calculate D2E/DX2 analytically ! ! D17 D(16,2,12,9) 61.9708 calculate D2E/DX2 analytically ! ! D18 D(16,2,12,13) -176.3908 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,14) -59.7007 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) 54.2162 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) 177.29 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -62.8137 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,17) 177.8494 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) -59.0769 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,23) 60.8194 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,17) -62.0682 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,19) 61.0055 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,23) -179.0981 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 179.0751 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -0.8761 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -57.7489 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,8) 122.2999 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,1) 57.1265 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,8) -122.8247 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) -66.9378 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) 176.372 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 54.7005 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) 57.1493 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) -59.5408 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) 178.7877 calculate D2E/DX2 analytically ! ! D41 D(17,3,9,10) 176.3906 calculate D2E/DX2 analytically ! ! D42 D(17,3,9,11) 59.7005 calculate D2E/DX2 analytically ! ! D43 D(17,3,9,12) -61.9711 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,16) -54.2167 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,20) -177.2904 calculate D2E/DX2 analytically ! ! D46 D(4,3,17,22) 62.8132 calculate D2E/DX2 analytically ! ! D47 D(7,3,17,16) -177.8497 calculate D2E/DX2 analytically ! ! D48 D(7,3,17,20) 59.0765 calculate D2E/DX2 analytically ! ! D49 D(7,3,17,22) -60.8198 calculate D2E/DX2 analytically ! ! D50 D(9,3,17,16) 62.0678 calculate D2E/DX2 analytically ! ! D51 D(9,3,17,20) -61.006 calculate D2E/DX2 analytically ! ! D52 D(9,3,17,22) 179.0977 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) 0.0002 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) -120.5728 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) 120.8799 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) 120.5733 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0003 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -118.547 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) -120.8794 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 118.5476 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0003 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 99.5668 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -139.4504 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -21.477 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -99.5664 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 139.4508 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 21.4773 calculate D2E/DX2 analytically ! ! D68 D(2,16,17,3) 0.0003 calculate D2E/DX2 analytically ! ! D69 D(2,16,17,20) 121.4965 calculate D2E/DX2 analytically ! ! D70 D(2,16,17,22) -122.4581 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -121.4958 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0004 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 116.0459 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 122.4589 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -116.045 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0005 calculate D2E/DX2 analytically ! ! D77 D(2,16,23,15) 106.808 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -12.8635 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -132.1252 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -106.8088 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 12.8627 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 132.1244 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 0.627987 -0.669084 1.487320 2 6 0 0.733130 -1.294566 0.115860 3 6 0 0.733230 1.294545 0.115300 4 6 0 0.628039 0.669665 1.487031 5 1 0 0.558343 -1.277277 2.385128 6 1 0 0.714125 -2.387806 0.150159 7 1 0 0.714309 2.387801 0.149126 8 1 0 0.558443 1.278251 2.384576 9 6 0 2.039164 0.777784 -0.557440 10 1 0 2.903951 1.169617 -0.013614 11 1 0 2.103957 1.168098 -1.581086 12 6 0 2.039106 -0.778195 -0.557101 13 1 0 2.903860 -1.169856 -0.013100 14 1 0 2.103874 -1.168961 -1.580576 15 6 0 -2.343480 0.000135 0.276999 16 6 0 -0.434810 -0.777058 -0.760775 17 6 0 -0.434753 0.776748 -0.761107 18 1 0 -2.246923 0.000362 1.372496 19 1 0 -0.339253 -1.188180 -1.773386 20 1 0 -0.339173 1.187430 -1.773895 21 1 0 -3.402663 0.000116 -0.007627 22 8 0 -1.723155 1.143822 -0.275500 23 8 0 -1.723243 -1.143829 -0.275022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.179318 1.093943 3.682565 3.338078 2.500526 7 H 3.338078 3.682565 1.093943 2.179317 4.296141 8 H 2.145231 3.434672 2.276056 1.086650 2.555528 9 C 2.875047 2.540411 1.557269 2.486529 3.882630 10 H 3.288409 3.286551 2.178131 2.771581 4.152485 11 H 3.868959 3.289909 2.184630 3.440946 4.909138 12 C 2.486528 1.557269 2.540411 2.875045 3.331434 13 H 2.771576 2.178130 3.286548 3.288402 3.356261 14 H 3.440946 2.184631 3.289912 3.868959 4.257606 15 C 3.277553 3.341818 3.341824 3.277557 3.807436 16 C 2.489001 1.549318 2.534436 2.876680 3.336657 17 C 2.876677 2.534435 1.549318 2.489000 3.886394 18 H 2.954056 3.483775 3.483786 2.954064 3.244580 19 H 3.440526 2.174988 3.298678 3.875250 4.255215 20 H 3.875250 3.298682 2.174989 3.440526 4.917091 21 H 4.350728 4.335462 4.335466 4.350730 4.800685 22 O 3.452829 3.483135 2.491840 2.976483 4.259800 23 O 2.976494 2.491842 3.483142 3.452842 3.507113 6 7 8 9 10 6 H 0.000000 7 H 4.775607 0.000000 8 H 4.296141 2.500526 0.000000 9 C 3.503909 2.201507 3.331436 0.000000 10 H 4.180599 2.510973 3.356266 1.094137 0.000000 11 H 4.192051 2.532278 4.257608 1.097449 1.759819 12 C 2.201508 3.503909 3.882628 1.555979 2.199388 13 H 2.510974 4.180595 4.152476 2.199388 2.339473 14 H 2.532277 4.192054 4.909138 2.200184 2.926506 15 C 3.881663 3.881672 3.807443 4.528642 5.384020 16 C 2.178155 3.487797 3.886397 2.929066 3.936383 17 C 3.487797 2.178155 3.336655 2.482287 3.443840 18 H 3.995655 3.995672 3.244593 4.764408 5.460765 19 H 2.499746 4.194483 4.917091 3.316686 4.378855 20 H 4.194487 2.499745 4.255213 2.702602 3.690089 21 H 4.761828 4.761834 4.800689 5.524540 6.414136 22 O 4.312066 2.769300 3.507101 3.790583 4.634582 23 O 2.769299 4.312073 4.259815 4.234154 5.179892 11 12 13 14 15 11 H 0.000000 12 C 2.200183 0.000000 13 H 2.926509 1.094137 0.000000 14 H 2.337059 1.097449 1.759819 0.000000 15 C 4.959467 4.528641 5.384015 4.959469 0.000000 16 C 3.301799 2.482286 3.443839 2.696401 2.307385 17 C 2.696399 2.929069 3.936384 3.301809 2.307387 18 H 5.386781 4.764403 5.460756 5.386779 1.099744 19 H 3.399750 2.702597 3.690085 2.450799 3.103723 20 H 2.450802 3.316697 4.378865 3.399768 3.103720 21 H 5.844896 5.524539 6.414132 5.844900 1.096758 22 O 4.043752 4.234153 5.179887 4.658148 1.413534 23 O 4.658140 3.790584 4.634583 4.043752 1.413533 16 17 18 19 20 16 C 0.000000 17 C 1.553806 0.000000 18 H 2.904992 2.904995 0.000000 19 H 1.097056 2.212413 3.866317 0.000000 20 H 2.212413 1.097057 3.866318 2.375609 0.000000 21 H 3.159016 3.159015 1.800131 3.730205 3.730199 22 O 2.363283 1.424969 2.073095 3.097915 2.040219 23 O 1.424969 2.363282 2.073096 2.040218 3.097908 21 22 23 21 H 0.000000 22 O 2.049528 0.000000 23 O 2.049527 2.287651 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 -0.632216 0.669365 1.479905 2 6 0 -0.731372 1.294555 0.107866 3 6 0 -0.731378 -1.294556 0.107850 4 6 0 -0.632220 -0.669384 1.479897 5 1 0 -0.566528 1.277749 2.377882 6 1 0 -0.712556 2.387803 0.142018 7 1 0 -0.712566 -2.387804 0.141988 8 1 0 -0.566535 -1.277779 2.377866 9 6 0 -2.034370 -0.777983 -0.570714 10 1 0 -2.901517 -1.169734 -0.030600 11 1 0 -2.094664 -1.168514 -1.594552 12 6 0 -2.034369 0.777996 -0.570702 13 1 0 -2.901512 1.169740 -0.030576 14 1 0 -2.094666 1.168544 -1.594533 15 6 0 2.344549 -0.000001 0.282754 16 6 0 0.440416 0.776906 -0.763535 17 6 0 0.440415 -0.776901 -0.763541 18 1 0 2.243193 0.000000 1.377818 19 1 0 0.349282 1.187811 -1.776641 20 1 0 0.349288 -1.187798 -1.776651 21 1 0 3.404968 -0.000002 0.002772 22 8 0 1.726690 -1.143826 -0.272216 23 8 0 1.726695 1.143826 -0.272218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406875 1.1622974 1.0592406 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 674.9066080052 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\endo product B3YLP opt.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=164758057. 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) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.26D-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. 52 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= 3.39D-13 8.57D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.70D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 402 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 0.70833 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 -- 1.38527 1.39304 1.47963 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 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 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 -- 2.81971 2.84354 2.87859 2.88833 2.93728 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 0.360505 -0.045469 0.664726 0.367828 -0.036686 2 C 0.360505 5.082384 0.008009 -0.045469 -0.042708 0.369219 3 C -0.045469 0.008009 5.082383 0.360505 0.005446 0.000148 4 C 0.664726 -0.045469 0.360505 4.941697 -0.047095 0.006232 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.005661 6 H -0.036686 0.369219 0.000148 0.006232 -0.005661 0.606830 7 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 0.000001 8 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 -0.000137 9 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.005288 10 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 -0.000133 11 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000157 12 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.036562 13 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.002562 14 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 -0.001858 15 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000365 16 C -0.026687 0.343218 -0.048107 -0.028431 0.002309 -0.037270 17 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.005480 18 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000090 19 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 -0.003932 20 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000193 21 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000004 22 O -0.000935 0.000023 -0.049862 0.005344 -0.000027 -0.000065 23 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 0.000432 7 8 9 10 11 12 1 C 0.006232 -0.047095 -0.030771 0.002201 0.000968 -0.029883 2 C 0.000148 0.005446 -0.043914 0.001518 0.001133 0.327552 3 C 0.369219 -0.042708 0.327552 -0.025572 -0.036319 -0.043914 4 C -0.036686 0.367828 -0.029883 -0.004543 0.005205 -0.030771 5 H -0.000137 -0.006758 -0.000116 -0.000009 0.000018 0.003026 6 H 0.000001 -0.000137 0.005288 -0.000133 -0.000157 -0.036562 7 H 0.606830 -0.005661 -0.036562 -0.002562 -0.001858 0.005288 8 H -0.005661 0.592201 0.003026 0.000506 -0.000170 -0.000116 9 C -0.036562 0.003026 5.111681 0.367223 0.360620 0.351543 10 H -0.002562 0.000506 0.367223 0.583397 -0.036783 -0.030269 11 H -0.001858 -0.000170 0.360620 -0.036783 0.605968 -0.032473 12 C 0.005288 -0.000116 0.351543 -0.030269 -0.032473 5.111681 13 H -0.000133 -0.000009 -0.030269 -0.009863 0.004279 0.367222 14 H -0.000157 0.000018 -0.032473 0.004279 -0.008683 0.360620 15 C -0.000365 -0.000082 -0.000047 0.000002 -0.000008 -0.000047 16 C 0.005480 0.000063 -0.016249 0.000220 0.001435 -0.033795 17 C -0.037270 0.002309 -0.033795 0.003783 -0.005205 -0.016249 18 H 0.000090 0.000313 -0.000086 0.000001 -0.000003 -0.000086 19 H -0.000193 0.000019 0.000491 0.000020 -0.000441 0.000160 20 H -0.003932 -0.000173 0.000160 -0.000230 0.006535 0.000491 21 H -0.000004 -0.000003 0.000014 0.000000 0.000000 0.000014 22 O 0.000432 0.000132 0.002811 -0.000061 0.000069 0.000215 23 O -0.000065 -0.000027 0.000215 0.000001 0.000001 0.002811 13 14 15 16 17 18 1 C -0.004543 0.005205 0.001171 -0.026687 -0.028431 0.001422 2 C -0.025572 -0.036319 0.000408 0.343218 -0.048107 0.002649 3 C 0.001518 0.001133 0.000408 -0.048107 0.343219 0.002649 4 C 0.002201 0.000968 0.001171 -0.028431 -0.026687 0.001422 5 H 0.000506 -0.000170 -0.000082 0.002309 0.000063 0.000313 6 H -0.002562 -0.001858 -0.000365 -0.037270 0.005480 0.000090 7 H -0.000133 -0.000157 -0.000365 0.005480 -0.037270 0.000090 8 H -0.000009 0.000018 -0.000082 0.000063 0.002309 0.000313 9 C -0.030269 -0.032473 -0.000047 -0.016249 -0.033795 -0.000086 10 H -0.009863 0.004279 0.000002 0.000220 0.003783 0.000001 11 H 0.004279 -0.008683 -0.000008 0.001435 -0.005205 -0.000003 12 C 0.367222 0.360620 -0.000047 -0.033795 -0.016249 -0.000086 13 H 0.583397 -0.036783 0.000002 0.003783 0.000220 0.000001 14 H -0.036783 0.605968 -0.000008 -0.005205 0.001435 -0.000003 15 C 0.000002 -0.000008 4.639604 -0.059601 -0.059601 0.358832 16 C 0.003783 -0.005205 -0.059601 4.892629 0.331143 0.001235 17 C 0.000220 0.001435 -0.059601 0.331143 4.892629 0.001235 18 H 0.000001 -0.000003 0.358832 0.001235 0.001235 0.673620 19 H -0.000230 0.006535 0.006309 0.365725 -0.034798 -0.000527 20 H 0.000020 -0.000441 0.006308 -0.034798 0.365725 -0.000527 21 H 0.000000 0.000000 0.364983 0.003252 0.003252 -0.069858 22 O 0.000001 0.000001 0.264797 -0.036360 0.246286 -0.049626 23 O -0.000061 0.000069 0.264798 0.246286 -0.036360 -0.049626 19 20 21 22 23 1 C 0.005960 0.000872 0.000368 -0.000935 0.005344 2 C -0.064674 0.002838 -0.000444 0.000023 -0.049861 3 C 0.002838 -0.064674 -0.000444 -0.049862 0.000024 4 C 0.000872 0.005960 0.000368 0.005344 -0.000935 5 H -0.000173 0.000019 -0.000003 -0.000027 0.000132 6 H -0.003932 -0.000193 -0.000004 -0.000065 0.000432 7 H -0.000193 -0.003932 -0.000004 0.000432 -0.000065 8 H 0.000019 -0.000173 -0.000003 0.000132 -0.000027 9 C 0.000491 0.000160 0.000014 0.002811 0.000215 10 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 11 H -0.000441 0.006535 0.000000 0.000069 0.000001 12 C 0.000160 0.000491 0.000014 0.000215 0.002811 13 H -0.000230 0.000020 0.000000 0.000001 -0.000061 14 H 0.006535 -0.000441 0.000000 0.000001 0.000069 15 C 0.006309 0.006308 0.364983 0.264797 0.264798 16 C 0.365725 -0.034798 0.003252 -0.036360 0.246286 17 C -0.034798 0.365725 0.003252 0.246286 -0.036360 18 H -0.000527 -0.000527 -0.069858 -0.049626 -0.049626 19 H 0.627300 -0.005568 0.000260 0.002296 -0.041649 20 H -0.005568 0.627301 0.000260 -0.041649 0.002296 21 H 0.000260 0.000260 0.627352 -0.034085 -0.034085 22 O 0.002296 -0.041649 -0.034085 8.247639 -0.048661 23 O -0.041649 0.002296 -0.034085 -0.048661 8.247638 Mulliken charges: 1 1 C -0.113998 2 C -0.147984 3 C -0.147983 4 C -0.113997 5 H 0.131078 6 H 0.131865 7 H 0.131865 8 H 0.131078 9 C -0.276459 10 H 0.146875 11 H 0.135870 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211413 16 C 0.129724 17 C 0.129724 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138806 22 O -0.508717 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017079 2 C -0.016118 3 C -0.016118 4 C 0.017081 9 C 0.006286 12 C 0.006286 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508717 23 O -0.508716 APT charges: 1 1 C -0.035102 2 C 0.049084 3 C 0.049086 4 C -0.035100 5 H 0.011831 6 H -0.043183 7 H -0.043183 8 H 0.011830 9 C 0.091033 10 H -0.040329 11 H -0.042335 12 C 0.091033 13 H -0.040329 14 H -0.042335 15 C 0.839483 16 C 0.434934 17 C 0.434933 18 H -0.093062 19 H -0.070861 20 H -0.070862 21 H -0.079992 22 O -0.688287 23 O -0.688288 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C 0.005901 3 C 0.005903 4 C -0.023270 9 C 0.008369 12 C 0.008369 15 C 0.666430 16 C 0.364073 17 C 0.364072 22 O -0.688287 23 O -0.688288 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8158 XXY= -0.0001 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7028 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= -0.0001 XXXZ= 5.4138 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066080052D+02 E-N=-2.515053744949D+03 KE= 4.960199747776D+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 --- -5.8827 0.0009 0.0010 0.0012 8.7561 9.7016 Low frequencies --- 82.0109 179.8698 221.6562 Diagonal vibrational polarizability: 11.8386450 3.6652975 7.4610739 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 -- 82.0107 179.8651 221.6558 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1523 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 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 3 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 5 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 6 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 7 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 8 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 9 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 10 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 11 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 12 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 13 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 14 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 15 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 16 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 17 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 18 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 19 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 20 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 21 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 22 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 23 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 4 5 6 A A A Frequencies -- 223.0784 340.8101 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9131 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 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 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 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 5 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 6 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 7 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 8 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 9 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 10 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 11 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 12 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 13 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 14 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 15 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 16 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 17 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 18 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 19 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 20 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 21 1 -0.04 0.00 -0.18 0.00 0.32 0.00 -0.08 0.00 -0.02 22 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 23 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 7 8 9 A A A Frequencies -- 408.3576 482.8099 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 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 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 5 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 6 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 7 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 8 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 9 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 10 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 11 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 12 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 13 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 14 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 15 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 16 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 17 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 18 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 19 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 20 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 21 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 22 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 23 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 10 11 12 A A A Frequencies -- 641.3394 652.8396 733.9140 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7864 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 -0.02 0.30 0.00 -0.15 0.07 -0.03 0.01 0.03 0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 0.03 0.01 -0.03 0.01 4 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 0.13 0.00 -0.03 5 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 6 1 -0.06 0.30 0.04 -0.13 0.06 0.16 0.01 0.03 0.01 7 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 8 1 0.23 0.22 -0.10 -0.38 -0.09 0.10 -0.66 0.03 0.05 9 6 0.12 -0.04 0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 10 1 0.09 0.09 0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 11 1 -0.04 0.03 0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 12 6 0.12 0.04 0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 13 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 14 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 15 6 0.00 0.00 -0.01 0.00 -0.08 0.00 0.03 0.00 0.03 16 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 17 6 -0.08 -0.05 0.19 0.06 0.09 0.06 -0.04 0.01 0.05 18 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 0.03 19 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 20 1 -0.07 0.17 0.10 0.00 0.05 0.08 -0.02 0.05 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 22 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 0.06 -0.01 23 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 -0.06 -0.01 13 14 15 A A A Frequencies -- 744.3301 791.6757 812.5852 Red. masses -- 7.1267 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8489 4.4203 6.3664 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 0.02 -0.05 -0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 3 6 0.02 0.05 -0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 4 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 5 1 0.36 0.03 -0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 6 1 0.13 -0.05 -0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 7 1 0.13 0.05 -0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 8 1 0.36 -0.03 -0.06 0.02 0.07 0.05 0.18 0.04 0.13 9 6 0.06 0.00 0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 10 1 0.08 0.02 0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 11 1 0.01 -0.01 0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 12 6 0.06 0.00 0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 13 1 0.08 -0.02 0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 14 1 0.01 0.01 0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 15 6 0.15 0.00 0.13 0.04 0.00 0.03 0.00 -0.03 0.00 16 6 -0.08 -0.14 -0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 17 6 -0.08 0.14 -0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 18 1 0.40 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 19 1 0.00 -0.01 0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 20 1 0.00 0.01 0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 21 1 0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 22 8 -0.05 0.40 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 23 8 -0.05 -0.40 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 834.7069 859.3931 865.8221 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1445 9.1979 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 0.03 0.12 0.02 -0.06 -0.15 -0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 0.02 0.06 -0.15 0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 0.10 -0.02 0.04 0.13 0.04 0.00 0.00 5 1 0.04 -0.02 0.12 0.12 0.30 -0.32 -0.19 0.03 -0.01 6 1 0.08 0.12 0.11 -0.06 -0.15 0.00 -0.45 -0.03 0.01 7 1 0.08 -0.12 0.11 0.06 -0.15 0.00 -0.45 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 6 -0.02 -0.09 -0.11 -0.03 0.05 -0.01 0.10 0.13 0.00 10 1 0.04 0.24 0.23 -0.09 0.12 -0.06 0.11 0.34 0.17 11 1 -0.37 -0.35 0.02 -0.08 0.14 -0.05 -0.08 -0.06 0.09 12 6 -0.02 0.09 -0.11 0.03 0.05 0.01 0.10 -0.13 0.00 13 1 0.04 -0.24 0.23 0.09 0.12 0.06 0.11 -0.34 0.17 14 1 -0.37 0.35 0.02 0.08 0.14 0.05 -0.08 0.06 0.09 15 6 0.00 0.00 0.01 0.00 0.02 0.00 0.02 0.00 0.02 16 6 0.00 0.06 -0.07 -0.06 0.01 0.16 -0.02 0.08 -0.03 17 6 0.00 -0.06 -0.07 0.06 0.01 -0.16 -0.02 -0.08 -0.03 18 1 0.05 0.00 0.01 0.00 -0.01 0.00 0.06 0.00 0.02 19 1 0.05 0.13 -0.05 -0.15 0.23 0.26 0.02 0.17 0.00 20 1 0.05 -0.13 -0.05 0.15 0.23 -0.26 0.02 -0.17 0.00 21 1 0.00 0.00 -0.02 0.00 0.03 0.00 0.02 0.00 0.00 22 8 0.00 0.03 0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 23 8 0.00 -0.03 0.01 0.02 -0.01 -0.02 0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 916.2201 959.8044 971.3698 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2335 0.0114 0.7732 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 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 3 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 4 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 5 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 6 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 7 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 8 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 9 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 10 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 11 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 12 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 13 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 14 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 15 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 16 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 17 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 18 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 20 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 21 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 22 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 23 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 997.5418 999.6203 1003.2434 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1191 9.9723 3.6463 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 -0.05 0.05 0.02 -0.07 0.01 -0.02 -0.09 -0.08 -0.08 3 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 0.09 -0.08 0.08 4 6 0.02 -0.02 0.06 0.01 -0.01 0.02 -0.06 0.01 -0.13 5 1 0.08 0.05 -0.11 -0.07 0.04 0.00 -0.10 -0.17 0.26 6 1 -0.17 0.05 0.12 0.17 0.00 -0.14 -0.32 -0.07 -0.27 7 1 0.17 0.05 -0.12 0.17 0.00 -0.14 0.32 -0.07 0.27 8 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 0.10 -0.17 -0.26 9 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 -0.04 0.05 0.05 10 1 0.14 -0.01 0.14 -0.01 0.11 0.01 -0.22 0.14 -0.17 11 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 0.12 0.14 0.01 12 6 0.00 -0.01 0.08 0.07 0.07 0.02 0.04 0.05 -0.05 13 1 -0.14 -0.01 -0.14 -0.01 -0.11 0.01 0.22 0.14 0.17 14 1 0.25 0.02 0.08 0.07 0.16 0.05 -0.12 0.14 -0.01 15 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 0.07 0.00 16 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 0.02 0.02 -0.01 17 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 -0.02 0.02 0.01 18 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 0.03 0.00 19 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 0.13 0.05 -0.01 20 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 -0.13 0.05 0.01 21 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 0.11 0.00 22 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 -0.02 -0.04 -0.01 23 8 0.05 -0.11 0.04 0.05 0.15 -0.01 0.02 -0.04 0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6206 1055.8821 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7102 7.1453 8.9827 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 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 3 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 4 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 5 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 6 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 7 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 8 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 9 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 10 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 11 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 12 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 13 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 14 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 15 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 16 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 17 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 18 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 19 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 20 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 21 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 22 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 23 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1108.7000 1114.8396 1140.4481 Red. masses -- 6.9741 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0130 0.1834 165.7576 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 -0.06 0.02 -0.01 0.03 0.01 -0.11 0.03 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 -0.03 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.00 0.00 5 1 -0.02 -0.07 0.02 0.01 -0.18 0.11 0.02 0.03 -0.02 6 1 -0.25 0.02 0.03 0.17 0.02 -0.44 -0.23 0.00 0.19 7 1 0.25 0.02 -0.03 -0.17 0.02 0.44 -0.23 0.00 0.19 8 1 0.02 -0.07 -0.02 -0.01 -0.18 -0.11 0.02 -0.03 -0.02 9 6 0.01 0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 10 1 0.04 -0.04 0.01 0.17 0.13 0.18 0.07 -0.14 0.03 11 1 0.00 0.05 -0.01 -0.26 -0.10 -0.05 -0.03 0.02 -0.02 12 6 -0.01 0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 13 1 -0.04 -0.04 -0.01 -0.17 0.13 -0.18 0.07 0.14 0.03 14 1 0.00 0.05 0.01 0.26 -0.10 0.05 -0.03 -0.02 -0.02 15 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 0.24 16 6 0.37 -0.03 0.19 -0.02 0.03 0.05 0.10 0.05 0.03 17 6 -0.37 -0.03 -0.19 0.02 0.03 -0.05 0.10 -0.05 0.03 18 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 0.27 19 1 0.23 -0.23 0.11 -0.01 0.16 0.09 0.00 -0.22 -0.08 20 1 -0.23 -0.23 -0.11 0.01 0.16 -0.09 0.00 0.22 -0.08 21 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 -0.34 22 8 0.18 0.08 0.11 0.00 0.00 0.02 -0.11 -0.05 -0.11 23 8 -0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8560 1175.9759 1195.8854 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4129 112.9462 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 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 4 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 5 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 6 1 0.07 0.01 0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 7 1 0.07 -0.01 0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 8 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 9 6 0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 10 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 11 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 12 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 13 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 14 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 15 6 0.00 0.00 -0.02 0.12 0.00 -0.06 0.13 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 17 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 18 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 19 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 20 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 21 1 0.02 0.00 0.04 0.27 0.00 0.45 0.22 0.00 0.32 22 8 0.01 0.01 0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 23 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 34 35 36 A A A Frequencies -- 1212.2295 1223.0185 1262.4162 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 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 -0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 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 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.04 -0.22 0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 6 1 0.21 -0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 7 1 0.21 0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 8 1 -0.04 0.22 0.13 0.00 -0.01 0.00 0.00 0.03 0.01 9 6 0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 0.01 -0.04 10 1 0.10 -0.06 0.05 0.00 0.01 0.00 -0.09 0.38 -0.01 11 1 -0.30 0.40 -0.15 0.00 -0.01 0.00 0.06 -0.30 0.08 12 6 0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 0.04 13 1 0.10 0.06 0.05 0.00 0.01 0.00 0.09 0.38 0.01 14 1 -0.30 -0.40 -0.15 0.00 -0.01 0.00 -0.06 -0.30 -0.08 15 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 17 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 18 1 0.03 0.00 0.01 0.00 0.68 0.00 0.00 0.01 0.00 19 1 0.02 0.02 0.01 -0.01 0.09 0.03 -0.10 -0.17 -0.03 20 1 0.02 -0.02 0.01 0.01 0.09 -0.03 0.10 -0.17 0.03 21 1 -0.03 0.00 -0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 22 8 0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 -0.01 23 8 0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8315 1284.1747 1326.5215 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8272 0.3985 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 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 5 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 7 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 8 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 9 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 10 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 11 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 12 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 13 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 14 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 15 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 17 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 18 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 19 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 20 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 21 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 23 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1344.2452 1357.9293 1359.2494 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 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 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 3 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 4 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 5 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 6 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 7 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 8 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 9 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 10 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.33 0.11 11 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 12 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 13 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 14 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 17 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 18 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 20 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 21 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 22 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 23 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 43 44 45 A A A Frequencies -- 1369.1232 1377.1697 1416.8264 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 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 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 3 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 4 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 5 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 6 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 7 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 8 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 9 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 10 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 11 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 12 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 13 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 14 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 17 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 18 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 19 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 20 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 21 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 22 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 23 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9335 1457.1113 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9667 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 0.04 -0.09 0.01 0.00 0.01 0.01 -0.01 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 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 6 1 0.00 0.04 0.23 -0.04 0.00 0.01 -0.01 -0.01 -0.01 7 1 0.00 0.04 -0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 8 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 9 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 10 1 -0.01 0.07 0.04 -0.02 0.00 -0.03 0.13 0.24 0.41 11 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 0.42 0.24 -0.13 12 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 13 1 0.01 0.07 -0.04 0.02 0.00 0.03 -0.13 0.24 -0.41 14 1 0.08 0.19 0.07 0.01 -0.02 -0.01 -0.42 0.24 0.13 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 17 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 0.01 0.00 0.00 18 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 19 1 -0.35 0.18 0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 20 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 21 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 22 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8576 1580.6850 1693.7269 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5876 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 6 1 -0.02 0.01 0.01 0.00 0.00 0.01 0.02 -0.07 0.28 7 1 -0.02 -0.01 0.01 0.00 0.00 0.01 0.02 0.07 0.28 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 9 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 11 1 0.42 0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 12 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 14 1 0.42 -0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 15 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 18 1 -0.01 0.00 0.00 0.70 0.00 0.05 0.04 0.00 0.00 19 1 -0.03 0.01 0.00 -0.02 0.01 0.01 0.05 -0.02 -0.01 20 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.05 0.02 -0.01 21 1 0.00 0.00 -0.01 0.16 0.00 0.69 0.01 0.00 0.05 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0883 3042.4293 3046.0026 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7850 1.1448 32.8103 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 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 10 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 11 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 12 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 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 -0.02 0.17 -0.46 0.02 -0.15 0.42 15 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 20 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 21 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9048 3061.7880 3075.8370 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0194 102.5451 88.4836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 7 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 10 1 0.18 0.07 -0.12 -0.15 -0.06 0.10 -0.02 -0.01 0.01 11 1 0.02 0.18 0.49 -0.01 -0.12 -0.33 0.00 -0.01 -0.02 12 6 -0.02 0.02 -0.03 0.01 -0.02 0.02 0.00 0.00 0.00 13 1 0.18 -0.07 -0.12 -0.15 0.06 0.10 -0.02 0.01 0.01 14 1 0.02 -0.18 0.49 -0.01 0.12 -0.33 0.00 0.01 -0.02 15 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.08 0.00 0.05 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 0.01 17 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.01 18 1 0.00 0.00 0.05 -0.01 0.00 0.10 0.02 0.00 -0.31 19 1 -0.03 0.16 -0.37 -0.04 0.21 -0.50 -0.01 0.05 -0.12 20 1 -0.03 -0.16 -0.37 -0.04 -0.21 -0.50 -0.01 -0.05 -0.12 21 1 -0.06 0.00 0.02 -0.16 0.00 0.04 0.89 0.00 -0.25 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4877 3098.4032 3099.9986 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4486 68.3990 10.5908 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 6 1 0.00 0.30 0.01 0.01 0.63 0.02 0.01 0.68 0.02 7 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 8 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 9 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 10 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 11 1 0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 12 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 13 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 14 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 20 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2458 3185.5560 3207.7021 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5174 7.6401 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 5 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 6 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 7 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 8 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 9 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.51 0.23 -0.32 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 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.10 -0.26 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 6 0.00 0.00 0.00 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379011552.736111703.80671 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 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.79 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 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 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.44 4450.83 4457.91 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 0.150371D-76 -76.822835 -176.891114 Total V=0 0.147907D+16 15.169990 34.930192 Vib (Bot) 0.372530D-90 -90.428839 -208.220096 Vib (Bot) 1 0.251039D+01 0.399741 0.920438 Vib (Bot) 2 0.111673D+01 0.047947 0.110402 Vib (Bot) 3 0.891770D+00 -0.049747 -0.114547 Vib (Bot) 4 0.885550D+00 -0.052787 -0.121547 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366426D+02 1.563986 3.601210 Vib (V=0) 1 0.305970D+01 0.485678 1.118316 Vib (V=0) 2 0.172355D+01 0.236424 0.544387 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180973 0.416705 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 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 -0.000001288 0.000043593 0.000021197 2 6 -0.000002080 -0.000024175 -0.000058724 3 6 -0.000002252 0.000024090 -0.000058601 4 6 -0.000001205 -0.000043494 0.000021118 5 1 -0.000001155 -0.000010974 0.000005514 6 1 -0.000002367 0.000015210 0.000005308 7 1 -0.000002353 -0.000015230 0.000005293 8 1 -0.000001168 0.000010928 0.000005495 9 6 0.000011598 0.000032036 0.000011073 10 1 -0.000009766 -0.000003250 -0.000003610 11 1 -0.000003086 -0.000002672 0.000004469 12 6 0.000011544 -0.000032069 0.000011170 13 1 -0.000009732 0.000003252 -0.000003633 14 1 -0.000003117 0.000002673 0.000004460 15 6 0.000004859 0.000000195 -0.000061620 16 6 0.000055698 0.000082139 -0.000014295 17 6 0.000055781 -0.000082051 -0.000014148 18 1 -0.000010204 -0.000000046 -0.000002609 19 1 0.000008409 0.000006872 0.000005054 20 1 0.000008424 -0.000006845 0.000005108 21 1 -0.000015930 0.000000029 0.000024695 22 8 -0.000045391 -0.000012161 0.000043572 23 8 -0.000045218 0.000011950 0.000043715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082139 RMS 0.000026878 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066691 RMS 0.000011596 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= 64.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015059 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 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R5 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R6 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R9 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R10 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R14 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R15 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R16 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R17 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R18 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R22 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R23 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A5 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A6 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A7 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A8 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A9 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A10 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A11 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A12 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A13 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A14 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A15 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A20 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A21 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A24 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A27 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A28 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A29 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A33 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A34 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A35 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A36 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 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 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A49 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A50 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 D1 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D2 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D3 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D4 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D5 -2.13453 0.00000 0.00000 0.00006 0.00006 -2.13448 D6 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D9 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D12 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D13 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D14 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D15 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D16 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D17 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D18 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D19 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D20 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D21 3.09429 0.00000 0.00000 0.00003 0.00003 3.09433 D22 -1.09631 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D23 3.10406 0.00000 0.00000 -0.00008 -0.00008 3.10397 D24 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D25 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D26 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D27 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D28 -3.12585 0.00000 0.00000 0.00001 0.00001 -3.12585 D29 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D30 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D31 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D32 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D33 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D34 -2.14369 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D35 -1.16829 0.00000 0.00000 0.00006 0.00006 -1.16822 D36 3.07827 0.00000 0.00000 0.00001 0.00001 3.07828 D37 0.95470 0.00001 0.00000 0.00007 0.00007 0.95477 D38 0.99744 0.00000 0.00000 0.00000 0.00000 0.99744 D39 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D40 3.12043 0.00000 0.00000 0.00001 0.00001 3.12044 D41 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D42 1.04197 0.00000 0.00000 0.00006 0.00006 1.04202 D43 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D44 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D45 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D46 1.09630 0.00000 0.00000 0.00003 0.00003 1.09633 D47 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D48 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D49 -1.06151 0.00000 0.00000 0.00014 0.00014 -1.06137 D50 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D51 -1.06475 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D52 3.12584 0.00000 0.00000 0.00000 0.00000 3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10439 0.00000 0.00000 -0.00002 -0.00002 -2.10441 D55 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D56 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D59 -2.10974 0.00000 0.00000 0.00003 0.00003 -2.10971 D60 2.06905 0.00000 0.00000 0.00002 0.00002 2.06907 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 D63 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D64 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D65 -1.73776 0.00000 0.00000 -0.00063 -0.00063 -1.73839 D66 2.43388 0.00001 0.00000 -0.00037 -0.00037 2.43351 D67 0.37485 -0.00001 0.00000 -0.00068 -0.00068 0.37417 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.12051 0.00000 0.00000 0.00000 0.00000 2.12052 D70 -2.13730 0.00000 0.00000 0.00005 0.00005 -2.13724 D71 -2.12050 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 2.02538 0.00000 0.00000 0.00004 0.00004 2.02542 D74 2.13731 0.00000 0.00000 -0.00007 -0.00007 2.13724 D75 -2.02537 0.00000 0.00000 -0.00006 -0.00006 -2.02542 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 1.86415 0.00001 0.00000 0.00047 0.00047 1.86462 D78 -0.22451 0.00000 0.00000 0.00041 0.00041 -0.22410 D79 -2.30602 0.00001 0.00000 0.00039 0.00039 -2.30562 D80 -1.86417 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D81 0.22450 0.00000 0.00000 -0.00039 -0.00039 0.22410 D82 2.30601 -0.00001 0.00000 -0.00038 -0.00038 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-6.091629D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5573 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5573 -DE/DX = 0.0 ! ! R10 R(3,17) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0866 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,6) 112.5825 -DE/DX = 0.0 ! ! A5 A(1,2,12) 108.2597 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.8346 -DE/DX = 0.0 ! ! A7 A(6,2,12) 111.069 -DE/DX = 0.0 ! ! A8 A(6,2,16) 109.7826 -DE/DX = 0.0 ! ! A9 A(12,2,16) 106.0767 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.5825 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.2598 -DE/DX = 0.0 ! ! A12 A(4,3,17) 108.8344 -DE/DX = 0.0 ! ! A13 A(7,3,9) 111.0691 -DE/DX = 0.0 ! ! A14 A(7,3,17) 109.7826 -DE/DX = 0.0 ! ! A15 A(9,3,17) 106.0767 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,8) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,8) 121.5123 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.2239 -DE/DX = 0.0 ! ! A20 A(3,9,11) 109.5384 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.3728 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.98 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.8462 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(2,12,13) 109.2238 -DE/DX = 0.0 ! ! A27 A(2,12,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5275 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5276 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8076 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8076 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0349 -DE/DX = 0.0 ! ! A37 A(2,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,16,19) 109.3556 -DE/DX = 0.0 ! ! A39 A(2,16,23) 113.7506 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9215 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2744 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.3556 -DE/DX = 0.0 ! ! A45 A(3,17,22) 113.7504 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9964 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9215 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2744 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7576 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7575 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.0752 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 57.7489 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -57.1265 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.876 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -122.2998 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 122.8247 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 179.9498 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9498 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -54.7008 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) 66.9375 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -176.3724 -DE/DX = 0.0 ! ! D14 D(6,2,12,9) -178.788 -DE/DX = 0.0 ! ! D15 D(6,2,12,13) -57.1497 -DE/DX = 0.0 ! ! D16 D(6,2,12,14) 59.5405 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) 61.9708 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) -176.3908 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) -59.7007 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) 54.2162 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) 177.29 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -62.8137 -DE/DX = 0.0 ! ! D23 D(6,2,16,17) 177.8494 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) -59.0769 -DE/DX = 0.0 ! ! D25 D(6,2,16,23) 60.8194 -DE/DX = 0.0 ! ! D26 D(12,2,16,17) -62.0682 -DE/DX = 0.0 ! ! D27 D(12,2,16,19) 61.0055 -DE/DX = 0.0 ! ! D28 D(12,2,16,23) -179.0981 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 179.0751 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -0.8761 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -57.7489 -DE/DX = 0.0 ! ! D32 D(9,3,4,8) 122.2999 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 57.1265 -DE/DX = 0.0 ! ! D34 D(17,3,4,8) -122.8247 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) -66.9378 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) 176.372 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 54.7005 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) 57.1493 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) -59.5408 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) 178.7877 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) 176.3906 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) 59.7005 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) -61.9711 -DE/DX = 0.0 ! ! D44 D(4,3,17,16) -54.2167 -DE/DX = 0.0 ! ! D45 D(4,3,17,20) -177.2904 -DE/DX = 0.0 ! ! D46 D(4,3,17,22) 62.8132 -DE/DX = 0.0 ! ! D47 D(7,3,17,16) -177.8497 -DE/DX = 0.0 ! ! D48 D(7,3,17,20) 59.0765 -DE/DX = 0.0 ! ! D49 D(7,3,17,22) -60.8198 -DE/DX = 0.0 ! ! D50 D(9,3,17,16) 62.0678 -DE/DX = 0.0 ! ! D51 D(9,3,17,20) -61.006 -DE/DX = 0.0 ! ! D52 D(9,3,17,22) 179.0977 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) 0.0002 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) -120.5728 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) 120.8799 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) 120.5733 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0003 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -118.547 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) -120.8794 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 118.5476 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0003 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5668 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4504 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.477 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5664 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4508 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4773 -DE/DX = 0.0 ! ! D68 D(2,16,17,3) 0.0003 -DE/DX = 0.0 ! ! D69 D(2,16,17,20) 121.4965 -DE/DX = 0.0 ! ! D70 D(2,16,17,22) -122.4581 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -121.4958 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0004 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.0459 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 122.4589 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.045 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0005 -DE/DX = 0.0 ! ! D77 D(2,16,23,15) 106.808 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.8635 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1252 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -106.8088 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.8627 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 132.1244 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C9H12O2|DP2615|16- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.6279870572,-0.6690840046,1.48 73203651|C,0.7331302188,-1.2945655527,0.1158597648|C,0.7332299887,1.29 45451555,0.1153000047|C,0.6280394029,0.6696647012,1.4870310633|H,0.558 3430681,-1.2772765923,2.3851283659|H,0.7141254135,-2.387805502,0.15015 8581|H,0.7143090333,2.3878012722,0.1491264928|H,0.5584429418,1.2782508 898,2.3845759742|C,2.0391642839,0.7777835275,-0.5574402887|H,2.9039505 429,1.1696170073,-0.0136141531|H,2.1039566137,1.168097771,-1.581086339 7|C,2.0391060048,-0.7781951214,-0.5571011165|H,2.9038601041,-1.1698561 783,-0.0130996876|H,2.1038739415,-1.16896074,-1.5805764485|C,-2.343480 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PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 10 minutes 9.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 10:07:08 2017.