Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4776. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_ opt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ JS_exo_product_opt ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30555 -1.59751 -1.81586 C -1.27623 -3.05733 -1.51393 C -0.01509 -3.4351 -1.4758 C 0.82796 -2.23673 -1.75196 O -0.01523 -1.18687 -1.94343 O 1.99526 -2.14442 -1.80904 O -2.22498 -0.88026 -1.93658 C -0.40658 -5.4414 0.20302 C 0.31276 -4.14942 -0.17478 C -2.22135 -3.80164 -0.29383 C -1.91375 -5.23434 0.13297 H -3.33076 -3.64937 -0.34592 H 1.42216 -4.30169 -0.12265 C -1.61244 -2.83761 0.72068 H -1.84513 -1.78407 0.4208 H -2.07564 -3.01121 1.72532 C -0.10534 -3.04491 0.79196 H 0.42932 -2.09669 0.52924 H 0.1987 -3.32488 1.83271 H 0.07614 -6.35636 0.47639 H -2.6477 -5.98192 0.35055 H 0.14005 -4.13097 -2.27368 H -1.65298 -3.50017 -2.41218 Add virtual bond connecting atoms H23 and C2 Dist= 2.02D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.491 estimate D2E/DX2 ! ! R2 R(1,5) 1.3601 estimate D2E/DX2 ! ! R3 R(1,7) 1.1723 estimate D2E/DX2 ! ! R4 R(2,3) 1.3171 estimate D2E/DX2 ! ! R5 R(2,10) 1.7134 estimate D2E/DX2 ! ! R6 R(2,23) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.491 estimate D2E/DX2 ! ! R8 R(3,9) 1.52 estimate D2E/DX2 ! ! R9 R(3,22) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.3601 estimate D2E/DX2 ! ! R11 R(4,6) 1.1723 estimate D2E/DX2 ! ! R12 R(8,9) 1.5262 estimate D2E/DX2 ! ! R13 R(8,11) 1.5229 estimate D2E/DX2 ! ! R14 R(8,20) 1.07 estimate D2E/DX2 ! ! R15 R(9,13) 1.121 estimate D2E/DX2 ! ! R16 R(9,17) 1.5262 estimate D2E/DX2 ! ! R17 R(10,11) 1.5262 estimate D2E/DX2 ! ! R18 R(10,12) 1.121 estimate D2E/DX2 ! ! R19 R(10,14) 1.5262 estimate D2E/DX2 ! ! R20 R(11,21) 1.07 estimate D2E/DX2 ! ! R21 R(14,15) 1.1198 estimate D2E/DX2 ! ! R22 R(14,16) 1.1198 estimate D2E/DX2 ! ! R23 R(14,17) 1.523 estimate D2E/DX2 ! ! R24 R(17,18) 1.1198 estimate D2E/DX2 ! ! R25 R(17,19) 1.1198 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.2144 estimate D2E/DX2 ! ! A2 A(2,1,7) 129.4418 estimate D2E/DX2 ! ! A3 A(5,1,7) 123.3436 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.7896 estimate D2E/DX2 ! ! A5 A(1,2,10) 123.963 estimate D2E/DX2 ! ! A6 A(1,2,23) 103.1964 estimate D2E/DX2 ! ! A7 A(3,2,10) 112.5174 estimate D2E/DX2 ! ! A8 A(3,2,23) 104.0485 estimate D2E/DX2 ! ! A9 A(10,2,23) 102.9311 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.7895 estimate D2E/DX2 ! ! A11 A(2,3,9) 111.4759 estimate D2E/DX2 ! ! A12 A(2,3,22) 107.6851 estimate D2E/DX2 ! ! A13 A(4,3,9) 114.4743 estimate D2E/DX2 ! ! A14 A(4,3,22) 107.6147 estimate D2E/DX2 ! ! A15 A(9,3,22) 107.5388 estimate D2E/DX2 ! ! A16 A(3,4,5) 107.2145 estimate D2E/DX2 ! ! A17 A(3,4,6) 129.4419 estimate D2E/DX2 ! ! A18 A(5,4,6) 123.3436 estimate D2E/DX2 ! ! A19 A(1,5,4) 109.992 estimate D2E/DX2 ! ! A20 A(9,8,11) 109.8743 estimate D2E/DX2 ! ! A21 A(9,8,20) 125.0628 estimate D2E/DX2 ! ! A22 A(11,8,20) 125.0628 estimate D2E/DX2 ! ! A23 A(3,9,8) 120.5329 estimate D2E/DX2 ! ! A24 A(3,9,13) 108.4873 estimate D2E/DX2 ! ! A25 A(3,9,17) 98.2204 estimate D2E/DX2 ! ! A26 A(8,9,13) 109.8732 estimate D2E/DX2 ! ! A27 A(8,9,17) 109.0686 estimate D2E/DX2 ! ! A28 A(13,9,17) 109.8744 estimate D2E/DX2 ! ! A29 A(2,10,11) 119.7177 estimate D2E/DX2 ! ! A30 A(2,10,12) 116.9868 estimate D2E/DX2 ! ! A31 A(2,10,14) 88.7895 estimate D2E/DX2 ! ! A32 A(11,10,12) 109.8742 estimate D2E/DX2 ! ! A33 A(11,10,14) 109.0651 estimate D2E/DX2 ! ! A34 A(12,10,14) 109.8724 estimate D2E/DX2 ! ! A35 A(8,11,10) 109.8736 estimate D2E/DX2 ! ! A36 A(8,11,21) 125.0632 estimate D2E/DX2 ! ! A37 A(10,11,21) 125.0632 estimate D2E/DX2 ! ! A38 A(10,14,15) 109.4719 estimate D2E/DX2 ! ! A39 A(10,14,16) 109.4747 estimate D2E/DX2 ! ! A40 A(10,14,17) 109.8738 estimate D2E/DX2 ! ! A41 A(15,14,16) 107.4666 estimate D2E/DX2 ! ! A42 A(15,14,17) 110.2564 estimate D2E/DX2 ! ! A43 A(16,14,17) 110.2576 estimate D2E/DX2 ! ! A44 A(9,17,14) 109.8743 estimate D2E/DX2 ! ! A45 A(9,17,18) 109.4741 estimate D2E/DX2 ! ! A46 A(9,17,19) 109.4742 estimate D2E/DX2 ! ! A47 A(14,17,18) 110.2578 estimate D2E/DX2 ! ! A48 A(14,17,19) 110.2562 estimate D2E/DX2 ! ! A49 A(18,17,19) 107.4643 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0516 estimate D2E/DX2 ! ! D2 D(5,1,2,10) 134.5628 estimate D2E/DX2 ! ! D3 D(5,1,2,23) -109.6476 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 179.9219 estimate D2E/DX2 ! ! D5 D(7,1,2,10) -45.5669 estimate D2E/DX2 ! ! D6 D(7,1,2,23) 70.2226 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -0.0584 estimate D2E/DX2 ! ! D8 D(7,1,5,4) -179.9384 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0246 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 126.4014 estimate D2E/DX2 ! ! D11 D(1,2,3,22) -115.8661 estimate D2E/DX2 ! ! D12 D(10,2,3,4) -140.2129 estimate D2E/DX2 ! ! D13 D(10,2,3,9) -13.7868 estimate D2E/DX2 ! ! D14 D(10,2,3,22) 103.9457 estimate D2E/DX2 ! ! D15 D(23,2,3,4) 109.0885 estimate D2E/DX2 ! ! D16 D(23,2,3,9) -124.4855 estimate D2E/DX2 ! ! D17 D(23,2,3,22) -6.753 estimate D2E/DX2 ! ! D18 D(1,2,10,11) -167.3133 estimate D2E/DX2 ! ! D19 D(1,2,10,12) 55.8051 estimate D2E/DX2 ! ! D20 D(1,2,10,14) -55.9591 estimate D2E/DX2 ! ! D21 D(3,2,10,11) -34.6251 estimate D2E/DX2 ! ! D22 D(3,2,10,12) -171.5067 estimate D2E/DX2 ! ! D23 D(3,2,10,14) 76.7291 estimate D2E/DX2 ! ! D24 D(23,2,10,11) 76.7702 estimate D2E/DX2 ! ! D25 D(23,2,10,12) -60.1114 estimate D2E/DX2 ! ! D26 D(23,2,10,14) -171.8757 estimate D2E/DX2 ! ! D27 D(2,3,4,5) -0.0099 estimate D2E/DX2 ! ! D28 D(2,3,4,6) -179.9698 estimate D2E/DX2 ! ! D29 D(9,3,4,5) -124.6559 estimate D2E/DX2 ! ! D30 D(9,3,4,6) 55.3843 estimate D2E/DX2 ! ! D31 D(22,3,4,5) 115.8778 estimate D2E/DX2 ! ! D32 D(22,3,4,6) -64.082 estimate D2E/DX2 ! ! D33 D(2,3,9,8) 61.103 estimate D2E/DX2 ! ! D34 D(2,3,9,13) -171.0652 estimate D2E/DX2 ! ! D35 D(2,3,9,17) -56.8301 estimate D2E/DX2 ! ! D36 D(4,3,9,8) -176.2265 estimate D2E/DX2 ! ! D37 D(4,3,9,13) -48.3947 estimate D2E/DX2 ! ! D38 D(4,3,9,17) 65.8405 estimate D2E/DX2 ! ! D39 D(22,3,9,8) -56.7177 estimate D2E/DX2 ! ! D40 D(22,3,9,13) 71.1141 estimate D2E/DX2 ! ! D41 D(22,3,9,17) -174.6507 estimate D2E/DX2 ! ! D42 D(3,4,5,1) 0.0439 estimate D2E/DX2 ! ! D43 D(6,4,5,1) -179.9933 estimate D2E/DX2 ! ! D44 D(11,8,9,3) -52.8274 estimate D2E/DX2 ! ! D45 D(11,8,9,13) 179.9686 estimate D2E/DX2 ! ! D46 D(11,8,9,17) 59.4764 estimate D2E/DX2 ! ! D47 D(20,8,9,3) 127.1726 estimate D2E/DX2 ! ! D48 D(20,8,9,13) -0.0314 estimate D2E/DX2 ! ! D49 D(20,8,9,17) -120.5236 estimate D2E/DX2 ! ! D50 D(9,8,11,10) 0.0524 estimate D2E/DX2 ! ! D51 D(9,8,11,21) -179.9476 estimate D2E/DX2 ! ! D52 D(20,8,11,10) -179.9476 estimate D2E/DX2 ! ! D53 D(20,8,11,21) 0.0524 estimate D2E/DX2 ! ! D54 D(3,9,17,14) 66.8393 estimate D2E/DX2 ! ! D55 D(3,9,17,18) -54.3816 estimate D2E/DX2 ! ! D56 D(3,9,17,19) -171.9417 estimate D2E/DX2 ! ! D57 D(8,9,17,14) -59.5342 estimate D2E/DX2 ! ! D58 D(8,9,17,18) 179.245 estimate D2E/DX2 ! ! D59 D(8,9,17,19) 61.6849 estimate D2E/DX2 ! ! D60 D(13,9,17,14) 179.9743 estimate D2E/DX2 ! ! D61 D(13,9,17,18) 58.7535 estimate D2E/DX2 ! ! D62 D(13,9,17,19) -58.8066 estimate D2E/DX2 ! ! D63 D(2,10,11,8) 40.3355 estimate D2E/DX2 ! ! D64 D(2,10,11,21) -139.6645 estimate D2E/DX2 ! ! D65 D(12,10,11,8) 179.9705 estimate D2E/DX2 ! ! D66 D(12,10,11,21) -0.0295 estimate D2E/DX2 ! ! D67 D(14,10,11,8) -59.5413 estimate D2E/DX2 ! ! D68 D(14,10,11,21) 120.4587 estimate D2E/DX2 ! ! D69 D(2,10,14,15) 59.5489 estimate D2E/DX2 ! ! D70 D(2,10,14,16) 177.1109 estimate D2E/DX2 ! ! D71 D(2,10,14,17) -61.6684 estimate D2E/DX2 ! ! D72 D(11,10,14,15) -179.299 estimate D2E/DX2 ! ! D73 D(11,10,14,16) -61.737 estimate D2E/DX2 ! ! D74 D(11,10,14,17) 59.4837 estimate D2E/DX2 ! ! D75 D(12,10,14,15) -58.8097 estimate D2E/DX2 ! ! D76 D(12,10,14,16) 58.7523 estimate D2E/DX2 ! ! D77 D(12,10,14,17) 179.973 estimate D2E/DX2 ! ! D78 D(10,14,17,9) 0.0447 estimate D2E/DX2 ! ! D79 D(10,14,17,18) 120.794 estimate D2E/DX2 ! ! D80 D(10,14,17,19) -120.7038 estimate D2E/DX2 ! ! D81 D(15,14,17,9) -120.7007 estimate D2E/DX2 ! ! D82 D(15,14,17,18) 0.0487 estimate D2E/DX2 ! ! D83 D(15,14,17,19) 118.5509 estimate D2E/DX2 ! ! D84 D(16,14,17,9) 120.7943 estimate D2E/DX2 ! ! D85 D(16,14,17,18) -118.4563 estimate D2E/DX2 ! ! D86 D(16,14,17,19) 0.0458 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305551 -1.597512 -1.815857 2 6 0 -1.276230 -3.057333 -1.513926 3 6 0 -0.015093 -3.435103 -1.475801 4 6 0 0.827955 -2.236726 -1.751957 5 8 0 -0.015232 -1.186868 -1.943431 6 8 0 1.995260 -2.144420 -1.809041 7 8 0 -2.224980 -0.880258 -1.936581 8 6 0 -0.406575 -5.441397 0.203024 9 6 0 0.312764 -4.149421 -0.174779 10 6 0 -2.221354 -3.801644 -0.293828 11 6 0 -1.913754 -5.234336 0.132969 12 1 0 -3.330760 -3.649373 -0.345918 13 1 0 1.422161 -4.301691 -0.122654 14 6 0 -1.612435 -2.837609 0.720680 15 1 0 -1.845126 -1.784073 0.420798 16 1 0 -2.075637 -3.011214 1.725316 17 6 0 -0.105344 -3.044908 0.791961 18 1 0 0.429322 -2.096692 0.529235 19 1 0 0.198705 -3.324879 1.832714 20 1 0 0.076137 -6.356361 0.476393 21 1 0 -2.647698 -5.981921 0.350554 22 1 0 0.140046 -4.130968 -2.273675 23 1 0 -1.652977 -3.500171 -2.412178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491006 0.000000 3 C 2.271048 1.317054 0.000000 4 C 2.228122 2.271047 1.491006 0.000000 5 O 1.360084 2.296352 2.296353 1.360084 0.000000 6 O 3.345820 3.409275 2.412142 1.172339 2.230929 7 O 1.172339 2.412140 3.409275 3.345820 2.230929 8 C 4.433902 3.063981 2.645171 3.951700 4.781363 9 C 3.438651 2.347525 1.520000 2.532057 3.465895 10 C 2.830806 1.713446 2.529625 3.724701 3.798054 11 C 4.170650 2.803220 3.070879 4.478346 4.929282 12 H 3.236097 2.436359 3.509444 4.611662 4.428171 13 H 4.197610 3.281064 2.155848 2.696625 3.883741 14 C 2.840077 2.270413 2.780833 3.525691 3.517597 15 H 2.308370 2.384951 3.109985 3.474352 3.048728 16 H 3.889922 3.336745 3.830493 4.595880 4.586198 17 C 3.214991 2.586163 2.302855 2.827671 3.307990 18 H 2.959463 2.829531 2.451330 2.319990 2.671981 19 H 4.307976 3.667017 3.317248 3.798671 4.344667 20 H 5.459864 4.083363 3.514703 4.743645 5.708551 21 H 5.071266 3.729668 4.092978 5.525143 5.931676 22 H 2.952583 1.932809 1.070000 2.081722 2.966631 23 H 2.023960 1.070000 1.887777 2.861330 2.872856 6 7 8 9 10 6 O 0.000000 7 O 4.407358 0.000000 8 C 4.548327 5.356165 0.000000 9 C 3.085714 4.497947 1.526233 0.000000 10 C 4.777248 3.351589 2.495811 2.560640 0.000000 11 C 5.347839 4.830932 1.522948 2.495824 1.526231 12 H 5.724692 3.379491 3.473261 3.681658 1.121018 13 H 2.797528 5.319603 2.179283 1.121010 3.681650 14 C 4.460433 3.356706 2.915781 2.495815 1.526228 15 H 4.455401 2.553118 3.936098 3.256696 2.173207 16 H 5.460332 4.239431 3.317970 3.257351 2.173236 17 C 3.462460 4.077194 2.486110 1.526220 2.495813 18 H 2.814601 3.821686 3.462974 2.173228 3.257357 19 H 4.228886 5.104705 2.738960 2.173226 3.256712 20 H 5.162043 6.411341 1.070000 2.313137 3.521119 21 H 6.399010 5.606840 2.310100 3.521132 2.313138 22 H 2.757549 4.034117 2.854831 2.106071 3.099106 23 H 3.938460 2.723476 3.487286 3.048216 2.213898 11 12 13 14 15 11 C 0.000000 12 H 2.179300 0.000000 13 H 3.473255 4.802668 0.000000 14 C 2.486061 2.179273 3.473258 0.000000 15 H 3.462928 2.504856 4.160397 1.119826 0.000000 16 H 2.739351 2.504514 4.161119 1.119817 1.805762 17 C 2.915169 3.473248 2.179287 1.522950 2.180437 18 H 3.935968 4.161120 2.504538 2.180454 2.298391 19 H 3.316270 4.160391 2.504890 2.180431 2.923154 20 H 2.310096 4.428422 2.528301 3.910571 4.959854 21 H 1.070000 2.528326 4.428414 3.330985 4.274457 22 H 3.350739 3.999334 2.509952 3.702719 4.087665 23 H 3.090810 2.665829 3.916737 3.202410 3.317780 16 17 18 19 20 16 H 0.000000 17 C 2.180446 0.000000 18 H 2.922633 1.119825 0.000000 19 H 2.298380 1.119820 1.805737 0.000000 20 H 4.168926 3.331401 4.274612 3.323328 0.000000 21 H 3.322999 3.909533 4.959333 4.166375 2.752329 22 H 4.706913 3.261574 3.475380 4.185171 3.538267 23 H 4.187670 3.587330 3.867510 4.634497 4.414918 21 22 23 21 H 0.000000 22 H 4.252543 0.000000 23 H 3.844639 1.905786 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.445300 1.137188 -0.194148 2 6 0 0.145956 0.629822 -0.720821 3 6 0 0.189497 -0.686339 -0.699486 4 6 0 1.519190 -1.089425 -0.158620 5 8 0 2.204888 0.052533 0.116297 6 8 0 1.955940 -2.162420 0.021133 7 8 0 1.810218 2.241951 -0.050227 8 6 0 -2.421882 -1.017877 -0.439268 9 6 0 -0.997890 -1.270358 0.048468 10 6 0 -1.382958 1.243510 -0.249965 11 6 0 -2.651149 0.477303 -0.616022 12 1 0 -1.551537 2.344057 -0.380582 13 1 0 -0.829332 -2.370897 0.179113 14 6 0 -1.020401 0.942889 1.201775 15 1 0 -0.097447 1.511996 1.481567 16 1 0 -1.846471 1.291345 1.872727 17 6 0 -0.792027 -0.552326 1.379407 18 1 0 0.246908 -0.744484 1.750482 19 1 0 -1.502385 -0.965337 2.140203 20 1 0 -3.150585 -1.778123 -0.628791 21 1 0 -3.565172 0.924076 -0.947468 22 1 0 0.133857 -1.029853 -1.711317 23 1 0 0.191976 0.874386 -1.761479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3758726 0.8907338 0.6556141 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 841.6680720184 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.60D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=46075041. 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(RHF) = -605.566476855 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0012 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54927 -20.48406 -20.47986 -11.35938 -11.35831 Alpha occ. eigenvalues -- -11.23087 -11.22852 -11.22769 -11.21245 -11.20895 Alpha occ. eigenvalues -- -11.20063 -11.19048 -11.18885 -1.54780 -1.46552 Alpha occ. eigenvalues -- -1.41844 -1.23795 -1.11511 -1.05668 -1.01675 Alpha occ. eigenvalues -- -0.94650 -0.87669 -0.86066 -0.83658 -0.81499 Alpha occ. eigenvalues -- -0.75860 -0.71916 -0.71011 -0.69534 -0.66290 Alpha occ. eigenvalues -- -0.65869 -0.63497 -0.61677 -0.60437 -0.58994 Alpha occ. eigenvalues -- -0.57315 -0.55902 -0.54935 -0.54280 -0.53054 Alpha occ. eigenvalues -- -0.48779 -0.48282 -0.47262 -0.45797 -0.43809 Alpha occ. eigenvalues -- -0.40551 -0.34274 Alpha virt. eigenvalues -- 0.09970 0.15074 0.15920 0.23165 0.23897 Alpha virt. eigenvalues -- 0.28250 0.28829 0.29839 0.30558 0.32330 Alpha virt. eigenvalues -- 0.34032 0.35709 0.36657 0.37537 0.37784 Alpha virt. eigenvalues -- 0.38686 0.40002 0.41107 0.43376 0.44337 Alpha virt. eigenvalues -- 0.46115 0.49466 0.55536 0.59081 0.60447 Alpha virt. eigenvalues -- 0.61553 0.67101 0.72338 0.89144 0.90298 Alpha virt. eigenvalues -- 0.93400 0.93725 0.95268 0.96057 0.99388 Alpha virt. eigenvalues -- 0.99956 1.00800 1.02522 1.05062 1.05396 Alpha virt. eigenvalues -- 1.06451 1.06990 1.09106 1.10567 1.11880 Alpha virt. eigenvalues -- 1.13529 1.15145 1.17643 1.20538 1.24300 Alpha virt. eigenvalues -- 1.26393 1.28481 1.28693 1.29276 1.30070 Alpha virt. eigenvalues -- 1.32041 1.32693 1.35506 1.37129 1.38727 Alpha virt. eigenvalues -- 1.39177 1.40168 1.43992 1.45163 1.59169 Alpha virt. eigenvalues -- 1.60615 1.64497 1.66940 1.77952 1.78207 Alpha virt. eigenvalues -- 1.83316 1.88556 1.89680 1.94481 1.96251 Alpha virt. eigenvalues -- 1.97637 2.01692 2.02863 2.04699 2.15894 Alpha virt. eigenvalues -- 2.23722 2.37315 2.52107 2.56988 2.73258 Alpha virt. eigenvalues -- 3.08339 3.43040 3.58565 3.75608 3.97247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.434790 0.093211 -0.073425 -0.105766 0.186554 -0.001998 2 C 0.093211 6.725005 -0.366991 -0.065628 -0.113431 0.005061 3 C -0.073425 -0.366991 6.795065 0.083678 -0.113139 -0.091876 4 C -0.105766 -0.065628 0.083678 4.436335 0.173697 0.591782 5 O 0.186554 -0.113431 -0.113139 0.173697 8.677229 -0.049938 6 O -0.001998 0.005061 -0.091876 0.591782 -0.049938 8.105091 7 O 0.582059 -0.091690 0.005243 -0.001930 -0.050037 -0.000002 8 C -0.000164 0.006902 -0.063211 0.002459 -0.000023 0.000009 9 C 0.005962 -0.080320 0.171227 -0.051076 0.001124 0.002103 10 C -0.013638 0.259046 -0.046474 0.004075 0.000796 -0.000017 11 C 0.000824 -0.041648 0.006187 -0.000248 -0.000004 0.000000 12 H 0.000378 -0.016807 0.001152 -0.000029 0.000001 0.000000 13 H -0.000110 0.005396 -0.047654 -0.000897 0.000077 0.004024 14 C -0.021497 -0.229384 0.017394 0.003074 -0.000022 0.000027 15 H 0.001322 -0.019247 0.003340 -0.000152 -0.000563 0.000002 16 H 0.000165 0.007150 -0.000340 0.000013 -0.000003 0.000000 17 C 0.006056 -0.008453 -0.213804 -0.006857 0.000276 -0.001235 18 H -0.000445 0.002985 -0.007038 -0.000635 0.001708 -0.000623 19 H -0.000017 -0.000313 0.005758 -0.000067 0.000014 -0.000009 20 H 0.000000 -0.000033 0.000902 -0.000006 0.000000 0.000000 21 H -0.000001 0.000532 -0.000023 0.000001 0.000000 0.000000 22 H 0.007418 -0.071059 0.420566 -0.032334 0.000755 -0.000754 23 H -0.045778 0.414691 -0.079301 0.006658 0.001382 -0.000023 7 8 9 10 11 12 1 C 0.582059 -0.000164 0.005962 -0.013638 0.000824 0.000378 2 C -0.091690 0.006902 -0.080320 0.259046 -0.041648 -0.016807 3 C 0.005243 -0.063211 0.171227 -0.046474 0.006187 0.001152 4 C -0.001930 0.002459 -0.051076 0.004075 -0.000248 -0.000029 5 O -0.050037 -0.000023 0.001124 0.000796 -0.000004 0.000001 6 O -0.000002 0.000009 0.002103 -0.000017 0.000000 0.000000 7 O 8.120978 0.000000 -0.000017 0.000626 0.000003 0.000296 8 C 0.000000 5.256195 0.294636 -0.086318 0.518824 0.002501 9 C -0.000017 0.294636 5.740718 -0.080419 -0.087857 -0.000261 10 C 0.000626 -0.086318 -0.080419 5.573897 0.284448 0.402118 11 C 0.000003 0.518824 -0.087857 0.284448 5.288440 -0.037058 12 H 0.000296 0.002501 -0.000261 0.402118 -0.037058 0.439617 13 H 0.000000 -0.030469 0.405011 -0.000142 0.002371 0.000004 14 C -0.002270 0.001863 -0.065732 0.210179 -0.109822 -0.033995 15 H 0.005045 -0.000093 0.003976 -0.046896 0.004355 -0.002405 16 H -0.000003 0.001455 0.002654 -0.045836 -0.000760 -0.001387 17 C 0.000039 -0.105265 0.230195 -0.068514 0.002923 0.003155 18 H -0.000059 0.004147 -0.049857 0.003652 -0.000058 -0.000047 19 H 0.000000 -0.000927 -0.040147 0.002918 0.001112 -0.000046 20 H 0.000000 0.393606 -0.028293 0.001739 -0.022766 -0.000022 21 H 0.000000 -0.022180 0.001801 -0.027750 0.392136 -0.001004 22 H -0.000026 -0.001890 -0.025947 0.003680 0.000595 -0.000033 23 H -0.000752 0.000129 0.005634 -0.017838 -0.000319 -0.001063 13 14 15 16 17 18 1 C -0.000110 -0.021497 0.001322 0.000165 0.006056 -0.000445 2 C 0.005396 -0.229384 -0.019247 0.007150 -0.008453 0.002985 3 C -0.047654 0.017394 0.003340 -0.000340 -0.213804 -0.007038 4 C -0.000897 0.003074 -0.000152 0.000013 -0.006857 -0.000635 5 O 0.000077 -0.000022 -0.000563 -0.000003 0.000276 0.001708 6 O 0.004024 0.000027 0.000002 0.000000 -0.001235 -0.000623 7 O 0.000000 -0.002270 0.005045 -0.000003 0.000039 -0.000059 8 C -0.030469 0.001863 -0.000093 0.001455 -0.105265 0.004147 9 C 0.405011 -0.065732 0.003976 0.002654 0.230195 -0.049857 10 C -0.000142 0.210179 -0.046896 -0.045836 -0.068514 0.003652 11 C 0.002371 -0.109822 0.004355 -0.000760 0.002923 -0.000058 12 H 0.000004 -0.033995 -0.002405 -0.001387 0.003155 -0.000047 13 H 0.444285 0.002927 -0.000053 -0.000040 -0.030975 -0.001915 14 C 0.002927 5.694016 0.394865 0.401712 0.186035 -0.049942 15 H -0.000053 0.394865 0.488121 -0.018765 -0.048088 -0.003257 16 H -0.000040 0.401712 -0.018765 0.480344 -0.039131 0.001940 17 C -0.030975 0.186035 -0.048088 -0.039131 5.666586 0.392553 18 H -0.001915 -0.049942 -0.003257 0.001940 0.392553 0.498067 19 H -0.002221 -0.037715 0.001745 -0.005574 0.401541 -0.016638 20 H -0.001267 0.000013 0.000000 0.000001 0.000817 -0.000007 21 H -0.000021 0.000845 -0.000009 0.000089 0.000042 0.000000 22 H -0.001207 -0.000797 -0.000049 0.000008 0.005667 0.000230 23 H -0.000119 0.004824 0.000442 -0.000056 -0.000169 -0.000033 19 20 21 22 23 1 C -0.000017 0.000000 -0.000001 0.007418 -0.045778 2 C -0.000313 -0.000033 0.000532 -0.071059 0.414691 3 C 0.005758 0.000902 -0.000023 0.420566 -0.079301 4 C -0.000067 -0.000006 0.000001 -0.032334 0.006658 5 O 0.000014 0.000000 0.000000 0.000755 0.001382 6 O -0.000009 0.000000 0.000000 -0.000754 -0.000023 7 O 0.000000 0.000000 0.000000 -0.000026 -0.000752 8 C -0.000927 0.393606 -0.022180 -0.001890 0.000129 9 C -0.040147 -0.028293 0.001801 -0.025947 0.005634 10 C 0.002918 0.001739 -0.027750 0.003680 -0.017838 11 C 0.001112 -0.022766 0.392136 0.000595 -0.000319 12 H -0.000046 -0.000022 -0.001004 -0.000033 -0.001063 13 H -0.002221 -0.001267 -0.000021 -0.001207 -0.000119 14 C -0.037715 0.000013 0.000845 -0.000797 0.004824 15 H 0.001745 0.000000 -0.000009 -0.000049 0.000442 16 H -0.005574 0.000001 0.000089 0.000008 -0.000056 17 C 0.401541 0.000817 0.000042 0.005667 -0.000169 18 H -0.016638 -0.000007 0.000000 0.000230 -0.000033 19 H 0.457118 0.000084 0.000000 -0.000058 0.000005 20 H 0.000084 0.402657 0.000040 0.000082 0.000003 21 H 0.000000 0.000040 0.401563 0.000000 0.000019 22 H -0.000058 0.000082 0.000000 0.397309 -0.013906 23 H 0.000005 0.000003 0.000019 -0.013906 0.410904 Mulliken charges: 1 1 C 0.944102 2 C -0.414975 3 C -0.407237 4 C 0.963854 5 O -0.716453 6 O -0.561625 7 O -0.567502 8 C -0.172187 9 C -0.355114 10 C -0.313333 11 C -0.201679 12 H 0.244935 13 H 0.252994 14 C -0.366598 15 H 0.236363 16 H 0.216362 17 C -0.373394 18 H 0.225270 19 H 0.233436 20 H 0.252447 21 H 0.253920 22 H 0.311749 23 H 0.314664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.944102 2 C -0.100311 3 C -0.095488 4 C 0.963854 5 O -0.716453 6 O -0.561625 7 O -0.567502 8 C 0.080261 9 C -0.102119 10 C -0.068399 11 C 0.052241 14 C 0.086128 17 C 0.085312 Electronic spatial extent (au): = 1837.5822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3593 Y= -0.2808 Z= -1.5841 Tot= 5.5956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.3752 YY= -86.3688 ZZ= -73.4871 XY= -0.1727 XZ= -1.5964 YZ= -0.0577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2982 YY= -5.2918 ZZ= 7.5899 XY= -0.1727 XZ= -1.5964 YZ= -0.0577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.8173 YYY= -3.8936 ZZZ= -1.1975 XYY= -32.1775 XXY= 2.0577 XXZ= -11.0342 XZZ= 14.2371 YZZ= 0.1594 YYZ= -2.5381 XYZ= 1.5226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1281.0378 YYYY= -832.6329 ZZZZ= -314.5518 XXXY= 0.4349 XXXZ= 16.8840 YYYX= 2.0519 YYYZ= 0.4422 ZZZX= -11.4697 ZZZY= -2.3271 XXYY= -372.3528 XXZZ= -262.2083 YYZZ= -174.8770 XXYZ= -1.8218 YYXZ= 3.1533 ZZXY= -1.1039 N-N= 8.416680720184D+02 E-N=-3.100099345698D+03 KE= 6.048426966262D+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 -0.017333247 -0.008509486 0.026294631 2 6 -0.209885647 -0.021954326 -0.044795906 3 6 0.154565464 -0.098181055 -0.010937735 4 6 0.003040208 -0.011137992 0.009029109 5 8 0.005488047 0.015289525 -0.008293202 6 8 0.035811260 0.004124893 -0.002983158 7 8 -0.027456345 0.026000825 -0.007433249 8 6 -0.152370731 0.042059256 -0.028380923 9 6 0.061310719 -0.006588174 0.030086542 10 6 -0.008806283 0.040466715 -0.002014180 11 6 0.163948948 0.001749635 -0.018802443 12 1 0.029398250 0.002910216 -0.013683263 13 1 -0.023577857 0.003743087 -0.000680565 14 6 -0.034245232 0.024393408 0.059651688 15 1 -0.000468774 -0.025679004 0.012885491 16 1 0.010983904 0.007172141 -0.018016540 17 6 0.028781123 0.012372748 0.052355907 18 1 -0.009216156 -0.020771181 0.010284142 19 1 -0.006168007 0.009927264 -0.022138789 20 1 0.000575954 0.002545262 -0.000320119 21 1 -0.000419542 0.002935810 -0.001411884 22 1 0.019643024 -0.007112564 -0.008376763 23 1 -0.023599081 0.004242997 -0.012318791 ------------------------------------------------------------------- Cartesian Forces: Max 0.209885647 RMS 0.047935748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.167422039 RMS 0.024063381 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 --- 0.00430 0.00441 0.00591 0.01118 0.01130 Eigenvalues --- 0.01171 0.01511 0.01586 0.02150 0.02695 Eigenvalues --- 0.03144 0.03671 0.03731 0.04159 0.04936 Eigenvalues --- 0.04949 0.05131 0.05240 0.05609 0.05952 Eigenvalues --- 0.06298 0.06784 0.07494 0.07900 0.07901 Eigenvalues --- 0.08003 0.08549 0.09219 0.10315 0.10917 Eigenvalues --- 0.13365 0.15386 0.16000 0.16000 0.17765 Eigenvalues --- 0.19776 0.23729 0.25000 0.25000 0.25667 Eigenvalues --- 0.26780 0.27246 0.27709 0.28842 0.29835 Eigenvalues --- 0.29842 0.31461 0.31462 0.31474 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.32927 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.45174 0.51119 Eigenvalues --- 0.54385 1.20047 1.20048 RFO step: Lambda=-1.83377744D-01 EMin= 4.29806379D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.05471340 RMS(Int)= 0.00108142 Iteration 2 RMS(Cart)= 0.00123713 RMS(Int)= 0.00047931 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00047931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81759 0.00739 0.00000 0.01024 0.01006 2.82765 R2 2.57019 0.04496 0.00000 0.02780 0.02799 2.59818 R3 2.21540 0.03821 0.00000 0.01473 0.01473 2.23013 R4 2.48887 0.16742 0.00000 0.12999 0.12961 2.61848 R5 3.23794 -0.04565 0.00000 -0.05950 -0.05942 3.17852 R6 2.02201 0.01689 0.00000 0.01622 0.01622 2.03823 R7 2.81759 0.00906 0.00000 0.01262 0.01262 2.83021 R8 2.87238 0.01063 0.00000 0.02228 0.02196 2.89435 R9 2.02201 0.01372 0.00000 0.01317 0.01317 2.03518 R10 2.57019 0.04471 0.00000 0.02790 0.02820 2.59839 R11 2.21540 0.03613 0.00000 0.01393 0.01393 2.22933 R12 2.88416 -0.02311 0.00000 -0.02871 -0.02841 2.85575 R13 2.87795 -0.12366 0.00000 -0.14858 -0.14770 2.73025 R14 2.02201 -0.00200 0.00000 -0.00192 -0.00192 2.02009 R15 2.11840 -0.02387 0.00000 -0.02558 -0.02558 2.09283 R16 2.88414 0.03863 0.00000 0.03884 0.03806 2.92220 R17 2.88416 -0.01137 0.00000 -0.01798 -0.01762 2.86654 R18 2.11842 -0.02806 0.00000 -0.03006 -0.03006 2.08835 R19 2.88415 0.03730 0.00000 0.03851 0.03882 2.92297 R20 2.02201 -0.00205 0.00000 -0.00197 -0.00197 2.02004 R21 2.11617 -0.02751 0.00000 -0.02940 -0.02940 2.08676 R22 2.11615 -0.02182 0.00000 -0.02332 -0.02332 2.09283 R23 2.87796 0.03287 0.00000 0.02621 0.02551 2.90347 R24 2.11616 -0.02440 0.00000 -0.02608 -0.02608 2.09008 R25 2.11615 -0.02473 0.00000 -0.02643 -0.02643 2.08972 A1 1.87124 -0.01325 0.00000 -0.01347 -0.01389 1.85736 A2 2.25919 0.01124 0.00000 0.01242 0.01263 2.27181 A3 2.15275 0.00201 0.00000 0.00104 0.00125 2.15400 A4 1.88128 -0.00445 0.00000 -0.00183 -0.00157 1.87972 A5 2.16356 0.01410 0.00000 -0.00368 -0.00384 2.15972 A6 1.80112 -0.00529 0.00000 -0.00383 -0.00395 1.79717 A7 1.96380 -0.02140 0.00000 -0.02003 -0.02063 1.94317 A8 1.81599 0.01991 0.00000 0.03537 0.03494 1.85093 A9 1.79649 0.00229 0.00000 0.00572 0.00624 1.80273 A10 1.88128 -0.01112 0.00000 -0.01243 -0.01237 1.86891 A11 1.94562 -0.01783 0.00000 -0.01133 -0.01195 1.93367 A12 1.87946 0.01527 0.00000 0.02241 0.02243 1.90189 A13 1.99795 0.01756 0.00000 0.00689 0.00768 2.00563 A14 1.87823 -0.00497 0.00000 -0.00576 -0.00581 1.87242 A15 1.87691 0.00194 0.00000 0.00193 0.00170 1.87861 A16 1.87125 -0.01000 0.00000 -0.00830 -0.00844 1.86280 A17 2.25919 0.00667 0.00000 0.00621 0.00627 2.26546 A18 2.15275 0.00334 0.00000 0.00210 0.00217 2.15492 A19 1.91972 0.03881 0.00000 0.03602 0.03603 1.95575 A20 1.91767 0.02373 0.00000 0.02411 0.02378 1.94145 A21 2.18276 -0.01354 0.00000 -0.01466 -0.01452 2.16824 A22 2.18276 -0.01019 0.00000 -0.00945 -0.00931 2.17345 A23 2.10370 -0.04044 0.00000 -0.06772 -0.06808 2.03562 A24 1.89346 -0.00369 0.00000 0.00462 0.00438 1.89784 A25 1.71427 0.05598 0.00000 0.07646 0.07648 1.79075 A26 1.91765 0.02495 0.00000 0.02766 0.02764 1.94529 A27 1.90361 -0.02793 0.00000 -0.02665 -0.02526 1.87835 A28 1.91767 -0.00673 0.00000 -0.00994 -0.01078 1.90689 A29 2.08947 -0.02823 0.00000 -0.04761 -0.04819 2.04128 A30 2.04181 -0.02022 0.00000 -0.02545 -0.02626 2.01554 A31 1.54967 0.06392 0.00000 0.09381 0.09488 1.64455 A32 1.91767 0.02953 0.00000 0.03316 0.03256 1.95022 A33 1.90355 -0.03641 0.00000 -0.03685 -0.03551 1.86804 A34 1.91763 -0.00674 0.00000 -0.00839 -0.00850 1.90914 A35 1.91766 0.04015 0.00000 0.04303 0.04274 1.96040 A36 2.18276 -0.01754 0.00000 -0.01757 -0.01746 2.16530 A37 2.18276 -0.02262 0.00000 -0.02546 -0.02535 2.15742 A38 1.91065 -0.00237 0.00000 -0.00156 -0.00152 1.90912 A39 1.91069 0.00928 0.00000 0.01229 0.01214 1.92284 A40 1.91766 -0.00837 0.00000 -0.01175 -0.01151 1.90615 A41 1.87565 -0.00430 0.00000 -0.00761 -0.00757 1.86808 A42 1.92434 0.01229 0.00000 0.01205 0.01185 1.93618 A43 1.92436 -0.00634 0.00000 -0.00317 -0.00307 1.92129 A44 1.91767 0.00071 0.00000 -0.00109 -0.00200 1.91567 A45 1.91068 0.00424 0.00000 0.00638 0.00659 1.91727 A46 1.91069 -0.00260 0.00000 -0.00130 -0.00097 1.90972 A47 1.92436 0.00257 0.00000 0.00174 0.00200 1.92636 A48 1.92433 -0.00272 0.00000 -0.00037 -0.00010 1.92423 A49 1.87561 -0.00225 0.00000 -0.00539 -0.00553 1.87007 D1 0.00090 0.00962 0.00000 0.01944 0.01911 0.02001 D2 2.34856 -0.01541 0.00000 -0.01980 -0.02023 2.32834 D3 -1.91371 -0.00864 0.00000 -0.01759 -0.01751 -1.93122 D4 3.14023 0.00946 0.00000 0.01557 0.01536 -3.12759 D5 -0.79529 -0.01558 0.00000 -0.02367 -0.02398 -0.81927 D6 1.22562 -0.00881 0.00000 -0.02145 -0.02125 1.20436 D7 -0.00102 -0.01108 0.00000 -0.01991 -0.02012 -0.02113 D8 -3.14052 -0.01094 0.00000 -0.01636 -0.01671 3.12596 D9 -0.00043 -0.00445 0.00000 -0.01116 -0.01115 -0.01158 D10 2.20612 -0.00238 0.00000 -0.01919 -0.01825 2.18787 D11 -2.02224 -0.00078 0.00000 -0.00955 -0.00934 -2.03159 D12 -2.44718 0.00076 0.00000 0.01614 0.01580 -2.43138 D13 -0.24063 0.00283 0.00000 0.00811 0.00870 -0.23193 D14 1.81419 0.00443 0.00000 0.01775 0.01761 1.83180 D15 1.90395 -0.00353 0.00000 -0.00103 -0.00104 1.90291 D16 -2.17268 -0.00146 0.00000 -0.00907 -0.00814 -2.18082 D17 -0.11786 0.00014 0.00000 0.00058 0.00077 -0.11710 D18 -2.92017 0.00336 0.00000 -0.01044 -0.00910 -2.92927 D19 0.97398 0.01698 0.00000 0.03018 0.02996 1.00395 D20 -0.97667 -0.00621 0.00000 -0.00634 -0.00596 -0.98263 D21 -0.60432 -0.01526 0.00000 -0.04390 -0.04202 -0.64635 D22 -2.99336 -0.00163 0.00000 -0.00328 -0.00296 -2.99632 D23 1.33918 -0.02483 0.00000 -0.03979 -0.03889 1.30029 D24 1.33989 0.00026 0.00000 -0.00809 -0.00693 1.33296 D25 -1.04914 0.01388 0.00000 0.03253 0.03213 -1.01701 D26 -2.99980 -0.00931 0.00000 -0.00399 -0.00379 -3.00359 D27 -0.00017 -0.00211 0.00000 -0.00056 -0.00055 -0.00072 D28 -3.14106 -0.00558 0.00000 -0.00493 -0.00496 3.13716 D29 -2.17566 0.01740 0.00000 0.01901 0.01918 -2.15647 D30 0.96664 0.01393 0.00000 0.01463 0.01477 0.98141 D31 2.02245 0.00751 0.00000 0.01633 0.01636 2.03881 D32 -1.11844 0.00404 0.00000 0.01196 0.01195 -1.10650 D33 1.06645 0.00366 0.00000 0.01371 0.01243 1.07888 D34 -2.98565 0.00068 0.00000 -0.00101 -0.00157 -2.98722 D35 -0.99187 0.01631 0.00000 0.02250 0.02294 -0.96894 D36 -3.07573 -0.01198 0.00000 -0.00664 -0.00768 -3.08342 D37 -0.84465 -0.01497 0.00000 -0.02137 -0.02168 -0.86632 D38 1.14913 0.00066 0.00000 0.00215 0.00282 1.15196 D39 -0.98991 -0.00599 0.00000 -0.00828 -0.00904 -0.99895 D40 1.24118 -0.00897 0.00000 -0.02301 -0.02303 1.21814 D41 -3.04823 0.00666 0.00000 0.00051 0.00147 -3.04676 D42 0.00077 0.00845 0.00000 0.01333 0.01342 0.01419 D43 -3.14148 0.01166 0.00000 0.01738 0.01749 -3.12399 D44 -0.92201 -0.02415 0.00000 -0.03370 -0.03426 -0.95627 D45 3.14105 -0.00759 0.00000 -0.00751 -0.00763 3.13341 D46 1.03806 0.00276 0.00000 0.00431 0.00483 1.04288 D47 2.21958 -0.01633 0.00000 -0.02326 -0.02371 2.19587 D48 -0.00055 0.00023 0.00000 0.00293 0.00292 0.00237 D49 -2.10353 0.01057 0.00000 0.01476 0.01537 -2.08816 D50 0.00091 0.00086 0.00000 0.00056 0.00070 0.00161 D51 -3.14068 0.00857 0.00000 0.01282 0.01314 -3.12754 D52 -3.14068 -0.00696 0.00000 -0.00988 -0.00989 3.13262 D53 0.00091 0.00075 0.00000 0.00238 0.00255 0.00346 D54 1.16657 -0.01117 0.00000 -0.02817 -0.02861 1.13795 D55 -0.94914 -0.01751 0.00000 -0.03370 -0.03403 -0.98317 D56 -3.00095 -0.01574 0.00000 -0.03014 -0.03061 -3.03156 D57 -1.03907 0.01721 0.00000 0.01988 0.02031 -1.01875 D58 3.12841 0.01087 0.00000 0.01435 0.01489 -3.13988 D59 1.07660 0.01264 0.00000 0.01792 0.01832 1.09492 D60 3.14114 0.00811 0.00000 0.00863 0.00854 -3.13350 D61 1.02544 0.00177 0.00000 0.00310 0.00312 1.02856 D62 -1.02637 0.00354 0.00000 0.00666 0.00654 -1.01982 D63 0.70399 0.03551 0.00000 0.06117 0.06219 0.76617 D64 -2.43760 0.02780 0.00000 0.04891 0.04981 -2.38779 D65 3.14108 0.00531 0.00000 0.00310 0.00319 -3.13892 D66 -0.00051 -0.00240 0.00000 -0.00917 -0.00919 -0.00970 D67 -1.03919 -0.00753 0.00000 -0.00981 -0.01010 -1.04929 D68 2.10240 -0.01523 0.00000 -0.02207 -0.02247 2.07993 D69 1.03933 0.00400 0.00000 0.01261 0.01338 1.05270 D70 3.09117 0.00283 0.00000 0.00966 0.01040 3.10156 D71 -1.07632 -0.00440 0.00000 0.00613 0.00697 -1.06935 D72 -3.12936 -0.00803 0.00000 -0.00862 -0.00901 -3.13837 D73 -1.07751 -0.00920 0.00000 -0.01157 -0.01199 -1.08950 D74 1.03819 -0.01643 0.00000 -0.01510 -0.01541 1.02277 D75 -1.02642 0.00140 0.00000 0.00399 0.00388 -1.02254 D76 1.02542 0.00023 0.00000 0.00104 0.00090 1.02632 D77 3.14112 -0.00700 0.00000 -0.00249 -0.00253 3.13859 D78 0.00078 -0.00794 0.00000 -0.01124 -0.01117 -0.01039 D79 2.10825 -0.00056 0.00000 -0.00290 -0.00298 2.10528 D80 -2.10668 -0.00343 0.00000 -0.00869 -0.00862 -2.11530 D81 -2.10662 -0.00747 0.00000 -0.00945 -0.00935 -2.11598 D82 0.00085 -0.00009 0.00000 -0.00110 -0.00116 -0.00031 D83 2.06910 -0.00296 0.00000 -0.00690 -0.00681 2.06230 D84 2.10826 -0.00585 0.00000 -0.00557 -0.00544 2.10282 D85 -2.06745 0.00153 0.00000 0.00278 0.00276 -2.06470 D86 0.00080 -0.00134 0.00000 -0.00302 -0.00289 -0.00209 Item Value Threshold Converged? Maximum Force 0.167422 0.000450 NO RMS Force 0.024063 0.000300 NO Maximum Displacement 0.260035 0.001800 NO RMS Displacement 0.054824 0.001200 NO Predicted change in Energy=-8.248179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342814 -1.609801 -1.877270 2 6 0 -1.314347 -3.068453 -1.544822 3 6 0 0.012968 -3.462798 -1.492577 4 6 0 0.842917 -2.256870 -1.808779 5 8 0 -0.033123 -1.220537 -2.030635 6 8 0 2.015430 -2.141948 -1.869767 7 8 0 -2.258187 -0.876127 -2.005835 8 6 0 -0.430880 -5.395435 0.172536 9 6 0 0.329455 -4.130097 -0.150782 10 6 0 -2.207809 -3.760372 -0.298987 11 6 0 -1.857745 -5.184250 0.089638 12 1 0 -3.300951 -3.608868 -0.356896 13 1 0 1.423666 -4.285727 -0.080170 14 6 0 -1.618325 -2.835208 0.791460 15 1 0 -1.854526 -1.784438 0.547537 16 1 0 -2.085879 -3.053767 1.771323 17 6 0 -0.099374 -3.052100 0.871599 18 1 0 0.435961 -2.106171 0.666839 19 1 0 0.187905 -3.375604 1.889284 20 1 0 0.029994 -6.322695 0.438080 21 1 0 -2.587392 -5.939249 0.290295 22 1 0 0.193580 -4.187816 -2.268201 23 1 0 -1.726926 -3.526548 -2.429847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496328 0.000000 3 C 2.328031 1.385641 0.000000 4 C 2.280528 2.319941 1.497685 0.000000 5 O 1.374896 2.300508 2.306374 1.375009 0.000000 6 O 3.400153 3.471515 2.428327 1.179709 2.251987 7 O 1.180133 2.430979 3.480294 3.400313 2.251698 8 C 4.400495 3.024017 2.589342 3.924125 4.737293 9 C 3.482691 2.402607 1.531622 2.553737 3.482936 10 C 2.804310 1.682003 2.538712 3.721145 3.765451 11 C 4.112246 2.728248 2.994389 4.412155 4.851373 12 H 3.184668 2.376934 3.506161 4.594290 4.379980 13 H 4.247771 3.335218 2.159207 2.727933 3.914324 14 C 2.949517 2.367492 2.876075 3.626765 3.617215 15 H 2.484358 2.513653 3.235195 3.612702 3.206628 16 H 3.993672 3.404746 3.901988 4.693615 4.693551 17 C 3.344047 2.704721 2.402212 2.950377 3.432487 18 H 3.143711 2.980103 2.585041 2.513366 2.877630 19 H 4.432617 3.760876 3.387505 3.918708 4.478719 20 H 5.427413 4.040946 3.450614 4.715946 5.668381 21 H 4.999143 3.637275 4.009154 5.452802 5.846130 22 H 3.026466 2.012485 1.076970 2.088363 2.985394 23 H 2.031453 1.078583 1.977314 2.932900 2.888949 6 7 8 9 10 6 O 0.000000 7 O 4.459217 0.000000 8 C 4.554187 5.339335 0.000000 9 C 3.122524 4.552520 1.511200 0.000000 10 C 4.787734 3.351827 2.460333 2.568340 0.000000 11 C 5.300599 4.807420 1.444788 2.439853 1.516905 12 H 5.718788 3.357713 3.421904 3.673419 1.105109 13 H 2.854580 5.374905 2.175926 1.107477 3.675797 14 C 4.557073 3.474519 2.889265 2.521588 1.546769 15 H 4.576870 2.740015 3.899576 3.280174 2.178469 16 H 5.559648 4.363340 3.283070 3.269069 2.190968 17 C 3.579925 4.204160 2.467753 1.546361 2.513447 18 H 2.988373 3.989315 3.437297 2.185434 3.264770 19 H 4.358007 5.234760 2.722101 2.179717 3.267418 20 H 5.171727 6.393246 1.068985 2.289961 3.480879 21 H 6.345970 5.569183 2.227138 3.460575 2.288851 22 H 2.768296 4.128836 2.793831 2.122559 3.134833 23 H 4.029396 2.736194 3.456135 3.128436 2.196927 11 12 13 14 15 11 C 0.000000 12 H 2.182674 0.000000 13 H 3.406440 4.780870 0.000000 14 C 2.463305 2.179105 3.481013 0.000000 15 H 3.430510 2.497736 4.170972 1.104267 0.000000 16 H 2.723797 2.512738 4.154835 1.107478 1.778306 17 C 2.872176 3.474087 2.178841 1.536449 2.189188 18 H 3.881857 4.155796 2.506800 2.183373 2.316048 19 H 3.270262 4.155942 2.496834 2.181677 2.916097 20 H 2.231821 4.369443 2.521933 3.873551 4.915198 21 H 1.068958 2.521646 4.354304 3.290186 4.226785 22 H 3.280277 4.024924 2.512006 3.804480 4.230762 23 H 3.018757 2.604124 4.002944 3.296447 3.451962 16 17 18 19 20 16 H 0.000000 17 C 2.180759 0.000000 18 H 2.911615 1.106025 0.000000 19 H 2.299476 1.105834 1.779709 0.000000 20 H 4.115865 3.301737 4.242194 3.288810 0.000000 21 H 3.281915 3.855357 4.896421 4.102599 2.649449 22 H 4.774909 3.351718 3.606447 4.236083 3.450858 23 H 4.242900 3.711276 4.035470 4.726971 4.373809 21 22 23 21 H 0.000000 22 H 4.165000 0.000000 23 H 3.736402 2.037584 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.462073 1.159360 -0.186303 2 6 0 0.161155 0.663576 -0.734762 3 6 0 0.192070 -0.721410 -0.705462 4 6 0 1.525002 -1.120027 -0.150972 5 8 0 2.207013 0.043834 0.115370 6 8 0 1.968868 -2.194550 0.049270 7 8 0 1.847582 2.262461 -0.021187 8 6 0 -2.378999 -0.962501 -0.515281 9 6 0 -1.015543 -1.276182 0.055961 10 6 0 -1.339829 1.252456 -0.255803 11 6 0 -2.559132 0.460523 -0.688402 12 1 0 -1.488964 2.339240 -0.389694 13 1 0 -0.876693 -2.365701 0.197993 14 6 0 -1.109315 0.946654 1.242810 15 1 0 -0.228523 1.508629 1.600295 16 1 0 -1.976807 1.288820 1.840212 17 6 0 -0.906765 -0.565450 1.424998 18 1 0 0.081883 -0.769811 1.876776 19 1 0 -1.670261 -0.973756 2.112912 20 1 0 -3.116673 -1.699653 -0.750170 21 1 0 -3.452616 0.909305 -1.066491 22 1 0 0.140894 -1.094167 -1.714570 23 1 0 0.215744 0.941127 -1.775592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3339959 0.8823006 0.6516591 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.4470582524 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.001577 0.011563 0.002793 Ang= -1.38 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=46075041. 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(RHF) = -605.645063768 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0018 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 -0.005480050 -0.004852039 0.026564632 2 6 -0.130472748 -0.039617014 -0.025836793 3 6 0.081154896 -0.062026316 -0.003731216 4 6 -0.004490238 -0.004054045 0.009937630 5 8 0.004929407 0.013103634 -0.007414017 6 8 0.017434562 0.004166521 -0.002155760 7 8 -0.011653654 0.013699628 -0.004869013 8 6 -0.118436828 0.029593344 -0.022976538 9 6 0.046552553 0.005519959 0.024283011 10 6 0.002340395 0.044978112 0.002825412 11 6 0.122745382 -0.005729007 -0.015559364 12 1 0.019680223 0.000914520 -0.011623062 13 1 -0.016266756 0.001393669 -0.001312652 14 6 -0.022812821 0.012094520 0.035809414 15 1 0.000918463 -0.015087974 0.004873825 16 1 0.006759357 0.004043524 -0.013572077 17 6 0.017920107 0.007458046 0.027468043 18 1 -0.005405308 -0.013242172 0.003598768 19 1 -0.003497813 0.006103760 -0.015131390 20 1 0.001116185 0.001251484 0.000429559 21 1 -0.001796907 0.001792639 -0.000909813 22 1 0.010969386 -0.003286648 -0.003866910 23 1 -0.012207794 0.001781854 -0.006831687 ------------------------------------------------------------------- Cartesian Forces: Max 0.130472748 RMS 0.032379940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092265368 RMS 0.014601389 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.86D-02 DEPred=-8.25D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 5.0454D-01 1.0263D+00 Trust test= 9.53D-01 RLast= 3.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.586 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.95617. Iteration 1 RMS(Cart)= 0.10124084 RMS(Int)= 0.00822334 Iteration 2 RMS(Cart)= 0.00969560 RMS(Int)= 0.00285998 Iteration 3 RMS(Cart)= 0.00005875 RMS(Int)= 0.00285968 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00285968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82765 0.00447 0.01967 0.00000 0.01866 2.84631 R2 2.59818 0.02379 0.05475 0.00000 0.05608 2.65426 R3 2.23013 0.01809 0.02881 0.00000 0.02881 2.25894 R4 2.61848 0.08525 0.25354 0.00000 0.25008 2.86856 R5 3.17852 -0.04555 -0.11623 0.00000 -0.11566 3.06287 R6 2.03823 0.00952 0.03173 0.00000 0.03173 2.06996 R7 2.83021 0.00610 0.02469 0.00000 0.02463 2.85485 R8 2.89435 -0.00096 0.04296 0.00000 0.04044 2.93479 R9 2.03518 0.00684 0.02577 0.00000 0.02577 2.06095 R10 2.59839 0.02295 0.05517 0.00000 0.05705 2.65544 R11 2.22933 0.01785 0.02724 0.00000 0.02724 2.25657 R12 2.85575 -0.00980 -0.05557 0.00000 -0.05321 2.80255 R13 2.73025 -0.09227 -0.28893 0.00000 -0.28325 2.44700 R14 2.02009 -0.00050 -0.00375 0.00000 -0.00375 2.01634 R15 2.09283 -0.01635 -0.05003 0.00000 -0.05003 2.04280 R16 2.92220 0.01610 0.07445 0.00000 0.07038 2.99258 R17 2.86654 -0.00293 -0.03447 0.00000 -0.03197 2.83457 R18 2.08835 -0.01873 -0.05881 0.00000 -0.05881 2.02955 R19 2.92297 0.01737 0.07593 0.00000 0.07769 3.00066 R20 2.02004 -0.00021 -0.00385 0.00000 -0.00385 2.01619 R21 2.08676 -0.01563 -0.05752 0.00000 -0.05752 2.02925 R22 2.09283 -0.01566 -0.04561 0.00000 -0.04561 2.04722 R23 2.90347 0.01682 0.04990 0.00000 0.04631 2.94978 R24 2.09008 -0.01461 -0.05101 0.00000 -0.05101 2.03907 R25 2.08972 -0.01662 -0.05170 0.00000 -0.05170 2.03802 A1 1.85736 -0.00365 -0.02717 0.00000 -0.02959 1.82777 A2 2.27181 0.00616 0.02470 0.00000 0.02588 2.29769 A3 2.15400 -0.00252 0.00244 0.00000 0.00366 2.15766 A4 1.87972 -0.00364 -0.00307 0.00000 -0.00155 1.87817 A5 2.15972 0.00281 -0.00752 0.00000 -0.00865 2.15107 A6 1.79717 0.00004 -0.00772 0.00000 -0.00840 1.78877 A7 1.94317 -0.00919 -0.04035 0.00000 -0.04341 1.89976 A8 1.85093 0.01037 0.06835 0.00000 0.06556 1.91649 A9 1.80273 0.00311 0.01221 0.00000 0.01528 1.81801 A10 1.86891 -0.00629 -0.02421 0.00000 -0.02346 1.84545 A11 1.93367 -0.01044 -0.02338 0.00000 -0.02723 1.90644 A12 1.90189 0.00731 0.04388 0.00000 0.04382 1.94571 A13 2.00563 0.00819 0.01502 0.00000 0.01955 2.02518 A14 1.87242 -0.00068 -0.01136 0.00000 -0.01160 1.86082 A15 1.87861 0.00250 0.00333 0.00000 0.00225 1.88086 A16 1.86280 -0.00236 -0.01652 0.00000 -0.01754 1.84526 A17 2.26546 0.00417 0.01227 0.00000 0.01276 2.27822 A18 2.15492 -0.00181 0.00424 0.00000 0.00471 2.15963 A19 1.95575 0.01578 0.07047 0.00000 0.07037 2.02612 A20 1.94145 0.01488 0.04652 0.00000 0.04439 1.98584 A21 2.16824 -0.00895 -0.02841 0.00000 -0.02752 2.14072 A22 2.17345 -0.00598 -0.01822 0.00000 -0.01729 2.15615 A23 2.03562 -0.02972 -0.13317 0.00000 -0.13385 1.90177 A24 1.89784 0.00035 0.00856 0.00000 0.00679 1.90463 A25 1.79075 0.03055 0.14961 0.00000 0.14878 1.93953 A26 1.94529 0.01659 0.05407 0.00000 0.05391 1.99920 A27 1.87835 -0.01085 -0.04941 0.00000 -0.04093 1.83741 A28 1.90689 -0.00568 -0.02109 0.00000 -0.02602 1.88087 A29 2.04128 -0.02136 -0.09427 0.00000 -0.09654 1.94474 A30 2.01554 -0.01285 -0.05138 0.00000 -0.05615 1.95939 A31 1.64455 0.03833 0.18559 0.00000 0.19062 1.83516 A32 1.95022 0.01878 0.06368 0.00000 0.05970 2.00992 A33 1.86804 -0.01631 -0.06946 0.00000 -0.06113 1.80691 A34 1.90914 -0.00429 -0.01662 0.00000 -0.01745 1.89169 A35 1.96040 0.02499 0.08361 0.00000 0.08132 2.04172 A36 2.16530 -0.00990 -0.03416 0.00000 -0.03329 2.13202 A37 2.15742 -0.01515 -0.04959 0.00000 -0.04859 2.10882 A38 1.90912 -0.00159 -0.00298 0.00000 -0.00263 1.90649 A39 1.92284 0.00501 0.02375 0.00000 0.02295 1.94579 A40 1.90615 -0.00578 -0.02251 0.00000 -0.02148 1.88467 A41 1.86808 -0.00181 -0.01481 0.00000 -0.01464 1.85344 A42 1.93618 0.00726 0.02317 0.00000 0.02200 1.95818 A43 1.92129 -0.00289 -0.00600 0.00000 -0.00517 1.91612 A44 1.91567 -0.00115 -0.00390 0.00000 -0.00907 1.90661 A45 1.91727 0.00220 0.01289 0.00000 0.01405 1.93132 A46 1.90972 -0.00184 -0.00189 0.00000 0.00005 1.90977 A47 1.92636 0.00276 0.00391 0.00000 0.00542 1.93178 A48 1.92423 -0.00095 -0.00020 0.00000 0.00130 1.92554 A49 1.87007 -0.00101 -0.01082 0.00000 -0.01163 1.85845 D1 0.02001 0.00653 0.03738 0.00000 0.03533 0.05534 D2 2.32834 -0.00949 -0.03957 0.00000 -0.04185 2.28648 D3 -1.93122 -0.00368 -0.03425 0.00000 -0.03364 -1.96486 D4 -3.12759 0.00553 0.03005 0.00000 0.02869 -3.09891 D5 -0.81927 -0.01050 -0.04690 0.00000 -0.04850 -0.86777 D6 1.20436 -0.00469 -0.04158 0.00000 -0.04029 1.16407 D7 -0.02113 -0.00739 -0.03935 0.00000 -0.04039 -0.06152 D8 3.12596 -0.00651 -0.03268 0.00000 -0.03453 3.09143 D9 -0.01158 -0.00372 -0.02182 0.00000 -0.02174 -0.03332 D10 2.18787 -0.00466 -0.03570 0.00000 -0.03014 2.15773 D11 -2.03159 -0.00330 -0.01827 0.00000 -0.01722 -2.04880 D12 -2.43138 0.00428 0.03090 0.00000 0.02898 -2.40240 D13 -0.23193 0.00334 0.01702 0.00000 0.02057 -0.21135 D14 1.83180 0.00470 0.03444 0.00000 0.03349 1.86529 D15 1.90291 -0.00063 -0.00204 0.00000 -0.00201 1.90090 D16 -2.18082 -0.00156 -0.01593 0.00000 -0.01041 -2.19124 D17 -0.11710 -0.00021 0.00150 0.00000 0.00251 -0.11459 D18 -2.92927 0.00347 -0.01780 0.00000 -0.00916 -2.93843 D19 1.00395 0.01327 0.05861 0.00000 0.05694 1.06088 D20 -0.98263 0.00070 -0.01166 0.00000 -0.00970 -0.99233 D21 -0.64635 -0.01059 -0.08221 0.00000 -0.07019 -0.71654 D22 -2.99632 -0.00079 -0.00580 0.00000 -0.00409 -3.00041 D23 1.30029 -0.01336 -0.07607 0.00000 -0.07072 1.22957 D24 1.33296 -0.00088 -0.01355 0.00000 -0.00585 1.32711 D25 -1.01701 0.00892 0.06286 0.00000 0.06025 -0.95676 D26 -3.00359 -0.00365 -0.00741 0.00000 -0.00638 -3.00997 D27 -0.00072 -0.00050 -0.00107 0.00000 -0.00096 -0.00168 D28 3.13716 -0.00323 -0.00970 0.00000 -0.00994 3.12722 D29 -2.15647 0.01225 0.03752 0.00000 0.03892 -2.11756 D30 0.98141 0.00952 0.02889 0.00000 0.02993 1.01134 D31 2.03881 0.00447 0.03200 0.00000 0.03225 2.07105 D32 -1.10650 0.00174 0.02337 0.00000 0.02327 -1.08323 D33 1.07888 -0.00064 0.02431 0.00000 0.01619 1.09507 D34 -2.98722 -0.00135 -0.00306 0.00000 -0.00634 -2.99355 D35 -0.96894 0.00712 0.04487 0.00000 0.04712 -0.92182 D36 -3.08342 -0.01110 -0.01503 0.00000 -0.02173 -3.10514 D37 -0.86632 -0.01181 -0.04241 0.00000 -0.04425 -0.91058 D38 1.15196 -0.00334 0.00552 0.00000 0.00920 1.16115 D39 -0.99895 -0.00504 -0.01768 0.00000 -0.02249 -1.02144 D40 1.21814 -0.00575 -0.04505 0.00000 -0.04502 1.17313 D41 -3.04676 0.00272 0.00288 0.00000 0.00844 -3.03832 D42 0.01419 0.00504 0.02625 0.00000 0.02679 0.04097 D43 -3.12399 0.00754 0.03421 0.00000 0.03497 -3.08902 D44 -0.95627 -0.01395 -0.06702 0.00000 -0.07052 -1.02679 D45 3.13341 -0.00428 -0.01493 0.00000 -0.01566 3.11775 D46 1.04288 -0.00023 0.00944 0.00000 0.01198 1.05487 D47 2.19587 -0.00866 -0.04638 0.00000 -0.04910 2.14677 D48 0.00237 0.00101 0.00571 0.00000 0.00575 0.00813 D49 -2.08816 0.00506 0.03008 0.00000 0.03340 -2.05476 D50 0.00161 0.00077 0.00137 0.00000 0.00212 0.00373 D51 -3.12754 0.00618 0.02570 0.00000 0.02756 -3.09998 D52 3.13262 -0.00456 -0.01934 0.00000 -0.01959 3.11303 D53 0.00346 0.00085 0.00499 0.00000 0.00585 0.00932 D54 1.13795 -0.00872 -0.05597 0.00000 -0.05827 1.07969 D55 -0.98317 -0.01282 -0.06657 0.00000 -0.06817 -1.05134 D56 -3.03156 -0.01179 -0.05987 0.00000 -0.06229 -3.09384 D57 -1.01875 0.01459 0.03974 0.00000 0.04211 -0.97664 D58 -3.13988 0.01049 0.02914 0.00000 0.03221 -3.10766 D59 1.09492 0.01152 0.03583 0.00000 0.03809 1.13301 D60 -3.13350 0.00436 0.01671 0.00000 0.01597 -3.11753 D61 1.02856 0.00026 0.00611 0.00000 0.00607 1.03463 D62 -1.01982 0.00129 0.01280 0.00000 0.01195 -1.00788 D63 0.76617 0.02439 0.12165 0.00000 0.12741 0.89358 D64 -2.38779 0.01904 0.09744 0.00000 0.10244 -2.28535 D65 -3.13892 0.00209 0.00623 0.00000 0.00683 -3.13209 D66 -0.00970 -0.00325 -0.01797 0.00000 -0.01814 -0.02784 D67 -1.04929 -0.00260 -0.01976 0.00000 -0.02109 -1.07038 D68 2.07993 -0.00794 -0.04396 0.00000 -0.04606 2.03387 D69 1.05270 0.00319 0.02617 0.00000 0.03023 1.08293 D70 3.10156 0.00299 0.02034 0.00000 0.02428 3.12585 D71 -1.06935 -0.00113 0.01363 0.00000 0.01827 -1.05108 D72 -3.13837 -0.00892 -0.01762 0.00000 -0.01943 3.12539 D73 -1.08950 -0.00913 -0.02345 0.00000 -0.02538 -1.11488 D74 1.02277 -0.01324 -0.03015 0.00000 -0.03140 0.99137 D75 -1.02254 0.00151 0.00759 0.00000 0.00690 -1.01565 D76 1.02632 0.00130 0.00176 0.00000 0.00095 1.02727 D77 3.13859 -0.00282 -0.00495 0.00000 -0.00507 3.13353 D78 -0.01039 -0.00516 -0.02185 0.00000 -0.02131 -0.03170 D79 2.10528 -0.00139 -0.00582 0.00000 -0.00623 2.09905 D80 -2.11530 -0.00153 -0.01687 0.00000 -0.01642 -2.13172 D81 -2.11598 -0.00401 -0.01830 0.00000 -0.01765 -2.13363 D82 -0.00031 -0.00025 -0.00227 0.00000 -0.00257 -0.00288 D83 2.06230 -0.00038 -0.01331 0.00000 -0.01276 2.04954 D84 2.10282 -0.00447 -0.01063 0.00000 -0.00982 2.09300 D85 -2.06470 -0.00070 0.00539 0.00000 0.00526 -2.05944 D86 -0.00209 -0.00083 -0.00565 0.00000 -0.00493 -0.00702 Item Value Threshold Converged? Maximum Force 0.092265 0.000450 NO RMS Force 0.014601 0.000300 NO Maximum Displacement 0.499702 0.001800 NO RMS Displacement 0.107104 0.001200 NO Predicted change in Energy=-4.660144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415754 -1.636897 -1.993073 2 6 0 -1.386723 -3.089780 -1.596918 3 6 0 0.068266 -3.515140 -1.517362 4 6 0 0.872602 -2.301205 -1.919456 5 8 0 -0.068738 -1.295810 -2.198088 6 8 0 2.053781 -2.143454 -1.996074 7 8 0 -2.322132 -0.871471 -2.139817 8 6 0 -0.474655 -5.295752 0.108333 9 6 0 0.357558 -4.086460 -0.102517 10 6 0 -2.174644 -3.675047 -0.307097 11 6 0 -1.747050 -5.078317 0.005893 12 1 0 -3.235956 -3.525815 -0.376366 13 1 0 1.421010 -4.249158 0.003144 14 6 0 -1.630526 -2.836955 0.926961 15 1 0 -1.875972 -1.800990 0.786794 16 1 0 -2.107199 -3.137905 1.852076 17 6 0 -0.090229 -3.069836 1.026098 18 1 0 0.443180 -2.136675 0.931270 19 1 0 0.166341 -3.471994 1.993334 20 1 0 -0.056867 -6.246799 0.352156 21 1 0 -2.469339 -5.846354 0.169411 22 1 0 0.296582 -4.295368 -2.244367 23 1 0 -1.869933 -3.577695 -2.450317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506203 0.000000 3 C 2.440576 1.517977 0.000000 4 C 2.383967 2.414629 1.510720 0.000000 5 O 1.404573 2.305823 2.325422 1.405196 0.000000 6 O 3.506320 3.590532 2.460276 1.194126 2.294427 7 O 1.195380 2.467919 3.618071 3.506997 2.293740 8 C 4.323053 2.933609 2.471482 3.859318 4.635071 9 C 3.566398 2.503822 1.553024 2.598783 3.515804 10 C 2.751814 1.620801 2.553616 3.711179 3.697493 11 C 3.993620 2.579365 2.838873 4.275734 4.688457 12 H 3.081378 2.258216 3.495693 4.556430 4.280522 13 H 4.342352 3.433326 2.163478 2.791355 3.973291 14 C 3.164311 2.548201 3.052956 3.828155 3.818408 15 H 2.822479 2.753621 3.468070 3.889559 3.525737 16 H 4.185247 3.523772 4.028408 4.878908 4.894126 17 C 3.595237 2.926006 2.587007 3.192824 3.680082 18 H 3.501028 3.263233 2.834877 2.887579 3.280548 19 H 4.664981 3.930396 3.512331 4.144813 4.728537 20 H 5.347697 3.941342 3.312509 4.646702 5.569217 21 H 4.848289 3.448287 3.836561 5.300945 5.663514 22 H 3.172177 2.169366 1.090605 2.100965 3.022077 23 H 2.045005 1.095373 2.151960 3.071277 2.918035 6 7 8 9 10 6 O 0.000000 7 O 4.559300 0.000000 8 C 4.556149 5.295433 0.000000 9 C 3.199688 4.654835 1.483044 0.000000 10 C 4.803956 3.352709 2.385210 2.573550 0.000000 11 C 5.202654 4.757347 1.294899 2.329143 1.499989 12 H 5.702254 3.315175 3.315478 3.647281 1.073989 13 H 2.971744 5.478336 2.167941 1.081002 3.654392 14 C 4.753861 3.707637 2.837582 2.563897 1.587880 15 H 4.827483 3.102921 3.825881 3.317063 2.190410 16 H 5.754211 4.595448 3.219029 3.285608 2.226006 17 C 3.819487 4.453900 2.438191 1.583606 2.547249 18 H 3.341171 4.321952 3.391079 2.208554 3.279199 19 H 4.608994 5.480708 2.700037 2.192425 3.288378 20 H 5.177495 6.343146 1.066999 2.246227 3.396100 21 H 6.233731 5.486682 2.070183 3.341035 2.242427 22 H 2.789289 4.311805 2.670350 2.152877 3.200745 23 H 4.202251 2.761258 3.383077 3.276084 2.166960 11 12 13 14 15 11 C 0.000000 12 H 2.184772 0.000000 13 H 3.274770 4.728064 0.000000 14 C 2.426036 2.179586 3.487066 0.000000 15 H 3.371543 2.485462 4.180637 1.073832 0.000000 16 H 2.702462 2.527948 4.135420 1.083341 1.725003 17 C 2.796403 3.474252 2.172804 1.560954 2.203660 18 H 3.782419 4.144354 2.506024 2.188759 2.347770 19 H 3.192376 4.146566 2.477708 2.183841 2.901558 20 H 2.083738 4.247482 2.509283 3.799189 4.823201 21 H 1.066920 2.504092 4.208741 3.214650 4.134999 22 H 3.138967 4.069455 2.513519 3.987234 4.486630 23 H 2.880961 2.483946 4.159404 3.465836 3.692642 16 17 18 19 20 16 H 0.000000 17 C 2.180607 0.000000 18 H 2.890464 1.079031 0.000000 19 H 2.302294 1.078473 1.728496 0.000000 20 H 4.014828 3.247830 4.180734 3.231537 0.000000 21 H 3.209081 3.755413 4.777543 3.988871 2.452299 22 H 4.888633 3.513899 3.842670 4.318914 3.267252 23 H 4.331316 3.938366 4.343059 4.889133 4.273777 21 22 23 21 H 0.000000 22 H 3.985248 0.000000 23 H 3.516970 2.291562 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.496773 1.202333 -0.157479 2 6 0 0.198061 0.726743 -0.753975 3 6 0 0.200373 -0.790564 -0.708947 4 6 0 1.537000 -1.181046 -0.123090 5 8 0 2.209928 0.026589 0.128631 6 8 0 1.993655 -2.257601 0.118641 7 8 0 1.919845 2.300609 0.051647 8 6 0 -2.269879 -0.856907 -0.668017 9 6 0 -1.052972 -1.281241 0.065808 10 6 0 -1.252167 1.262820 -0.267709 11 6 0 -2.362463 0.424647 -0.828668 12 1 0 -1.363053 2.321638 -0.409347 13 1 0 -0.974751 -2.347257 0.227232 14 6 0 -1.306603 0.957427 1.289575 15 1 0 -0.528091 1.506456 1.785155 16 1 0 -2.238890 1.293221 1.727424 17 6 0 -1.156560 -0.584096 1.483929 18 1 0 -0.288277 -0.809909 2.083430 19 1 0 -2.007170 -0.979077 2.016431 20 1 0 -3.011029 -1.547979 -1.002087 21 1 0 -3.202512 0.877962 -1.305264 22 1 0 0.161528 -1.219901 -1.710736 23 1 0 0.275438 1.067379 -1.792157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634811 0.8656941 0.6424174 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.7092678240 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.18D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999635 -0.002437 0.026391 0.005303 Ang= -3.10 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=46075041. 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(RHF) = -605.696839743 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0021 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 0.014885159 0.002473023 0.022694185 2 6 -0.036870032 -0.046086987 -0.005193152 3 6 0.005096262 -0.012536519 -0.000347634 4 6 -0.014617359 0.007487732 0.009795289 5 8 0.004794771 0.012830590 -0.006391160 6 8 -0.015887737 0.002363601 -0.001267445 7 8 0.015939305 -0.009276025 -0.000361755 8 6 0.020987170 -0.009757718 -0.002347410 9 6 0.024260429 0.023733501 0.014718560 10 6 0.018031199 0.043728284 0.015072803 11 6 -0.034354819 -0.007124757 -0.015885159 12 1 -0.002778221 -0.003144779 -0.007245623 13 1 -0.000015656 -0.004299666 -0.001969201 14 6 0.000907339 -0.004929312 -0.005602260 15 1 0.001518335 0.007630830 -0.002861410 16 1 -0.002488421 -0.004720617 -0.004011095 17 6 -0.003116573 0.003291643 -0.013303130 18 1 0.002339400 0.003197826 -0.003386849 19 1 0.001237709 -0.004460961 -0.000279958 20 1 0.003265881 -0.001738192 0.001290804 21 1 -0.005859694 -0.000786645 -0.000883053 22 1 -0.001488606 0.003092973 0.004281111 23 1 0.004214158 -0.000967825 0.003483541 ------------------------------------------------------------------- Cartesian Forces: Max 0.046086987 RMS 0.013247003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036874082 RMS 0.006765506 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00432 0.00442 0.00583 0.01050 0.01115 Eigenvalues --- 0.01164 0.01540 0.01660 0.02145 0.02991 Eigenvalues --- 0.03503 0.03566 0.04394 0.04576 0.04893 Eigenvalues --- 0.05000 0.05215 0.05231 0.05389 0.05974 Eigenvalues --- 0.06533 0.07159 0.07641 0.07711 0.07840 Eigenvalues --- 0.07987 0.08210 0.09046 0.09538 0.10512 Eigenvalues --- 0.12391 0.15833 0.15971 0.16117 0.17418 Eigenvalues --- 0.19522 0.22937 0.24930 0.24998 0.26645 Eigenvalues --- 0.26856 0.27498 0.28378 0.29418 0.29773 Eigenvalues --- 0.31056 0.31458 0.31512 0.31565 0.31582 Eigenvalues --- 0.31582 0.31654 0.32691 0.36870 0.37167 Eigenvalues --- 0.37230 0.37230 0.38510 0.42982 0.48603 Eigenvalues --- 0.51512 1.20005 1.20063 RFO step: Lambda=-2.94887076D-02 EMin= 4.31840210D-03 Quartic linear search produced a step of -0.10802. Iteration 1 RMS(Cart)= 0.05910806 RMS(Int)= 0.00193179 Iteration 2 RMS(Cart)= 0.00187796 RMS(Int)= 0.00114505 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00114505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84631 0.00053 -0.00202 0.00880 0.00735 2.85366 R2 2.65426 -0.01047 -0.00606 -0.01568 -0.02233 2.63193 R3 2.25894 -0.01798 -0.00311 -0.00900 -0.01211 2.24683 R4 2.86856 -0.00268 -0.02701 0.04400 0.02021 2.88877 R5 3.06287 -0.03197 0.01249 -0.17281 -0.15962 2.90325 R6 2.06996 -0.00414 -0.00343 -0.00397 -0.00740 2.06256 R7 2.85485 0.00056 -0.00266 0.00895 0.00619 2.86104 R8 2.93479 -0.01117 -0.00437 -0.01944 -0.02313 2.91166 R9 2.06095 -0.00538 -0.00278 -0.00786 -0.01064 2.05030 R10 2.65544 -0.01265 -0.00616 -0.01926 -0.02654 2.62890 R11 2.25657 -0.01532 -0.00294 -0.00725 -0.01019 2.24638 R12 2.80255 0.01261 0.00575 0.03478 0.04069 2.84324 R13 2.44700 0.03687 0.03060 0.04202 0.07116 2.51817 R14 2.01634 0.00312 0.00041 0.00636 0.00676 2.02310 R15 2.04280 0.00044 0.00540 -0.00804 -0.00264 2.04016 R16 2.99258 -0.00937 -0.00760 -0.01893 -0.02678 2.96580 R17 2.83457 0.00710 0.00345 0.00620 0.00825 2.84282 R18 2.02955 0.00278 0.00635 -0.00357 0.00278 2.03233 R19 3.00066 -0.00988 -0.00839 -0.01725 -0.02579 2.97486 R20 2.01619 0.00440 0.00042 0.00920 0.00961 2.02580 R21 2.02925 0.00739 0.00621 0.00926 0.01548 2.04472 R22 2.04722 -0.00102 0.00493 -0.01116 -0.00624 2.04098 R23 2.94978 0.00395 -0.00500 0.00862 0.00301 2.95279 R24 2.03907 0.00422 0.00551 0.00207 0.00759 2.04666 R25 2.03802 0.00171 0.00559 -0.00504 0.00055 2.03857 A1 1.82777 0.01671 0.00320 0.05752 0.06144 1.88921 A2 2.29769 -0.00415 -0.00280 -0.01323 -0.01674 2.28095 A3 2.15766 -0.01259 -0.00039 -0.04477 -0.04604 2.11162 A4 1.87817 -0.01069 0.00017 -0.03911 -0.04068 1.83749 A5 2.15107 -0.00917 0.00093 -0.09646 -0.09637 2.05469 A6 1.78877 0.00792 0.00091 0.05619 0.05882 1.84759 A7 1.89976 0.01164 0.00469 0.03087 0.03166 1.93142 A8 1.91649 0.00097 -0.00708 0.02578 0.01822 1.93471 A9 1.81801 0.00037 -0.00165 0.03950 0.03843 1.85644 A10 1.84545 -0.00365 0.00253 -0.01690 -0.01482 1.83063 A11 1.90644 0.00186 0.00294 0.00981 0.01444 1.92088 A12 1.94571 -0.00085 -0.00473 0.00325 -0.00157 1.94414 A13 2.02518 -0.00428 -0.00211 -0.03419 -0.03841 1.98677 A14 1.86082 0.00505 0.00125 0.02747 0.03005 1.89088 A15 1.88086 0.00181 -0.00024 0.01088 0.00997 1.89083 A16 1.84526 0.01292 0.00189 0.04596 0.04810 1.89336 A17 2.27822 -0.00091 -0.00138 -0.00412 -0.00564 2.27258 A18 2.15963 -0.01202 -0.00051 -0.04180 -0.04243 2.11720 A19 2.02612 -0.01545 -0.00760 -0.05107 -0.05869 1.96743 A20 1.98584 -0.00372 -0.00480 0.01447 0.00975 1.99559 A21 2.14072 -0.00042 0.00297 -0.01896 -0.01603 2.12469 A22 2.15615 0.00408 0.00187 0.00461 0.00646 2.16261 A23 1.90177 -0.00718 0.01446 -0.07945 -0.06479 1.83698 A24 1.90463 0.00622 -0.00073 0.02955 0.02940 1.93403 A25 1.93953 -0.00952 -0.01607 -0.01926 -0.03505 1.90448 A26 1.99920 0.00000 -0.00582 0.01813 0.01131 2.01051 A27 1.83741 0.00773 0.00442 0.02946 0.03174 1.86915 A28 1.88087 0.00226 0.00281 0.02134 0.02414 1.90501 A29 1.94474 -0.00534 0.01043 -0.06650 -0.05707 1.88767 A30 1.95939 0.00116 0.00607 -0.03446 -0.02995 1.92945 A31 1.83516 -0.00553 -0.02059 0.03514 0.01595 1.85111 A32 2.00992 -0.00288 -0.00645 -0.00292 -0.01277 1.99716 A33 1.80691 0.00969 0.00660 0.04978 0.05589 1.86280 A34 1.89169 0.00373 0.00189 0.03549 0.03706 1.92875 A35 2.04172 -0.00638 -0.00878 -0.00897 -0.01920 2.02252 A36 2.13202 0.00707 0.00360 0.02431 0.02838 2.16040 A37 2.10882 -0.00077 0.00525 -0.01659 -0.01086 2.09796 A38 1.90649 0.00017 0.00028 -0.00045 -0.00012 1.90637 A39 1.94579 -0.00503 -0.00248 -0.03012 -0.03244 1.91334 A40 1.88467 0.00323 0.00232 0.01066 0.01265 1.89732 A41 1.85344 0.00243 0.00158 0.01687 0.01837 1.87181 A42 1.95818 -0.00451 -0.00238 -0.01457 -0.01644 1.94174 A43 1.91612 0.00347 0.00056 0.01647 0.01690 1.93302 A44 1.90661 0.00442 0.00098 0.01596 0.01647 1.92308 A45 1.93132 -0.00168 -0.00152 -0.00967 -0.01107 1.92026 A46 1.90977 -0.00441 -0.00001 -0.02722 -0.02719 1.88258 A47 1.93178 -0.00234 -0.00059 0.00275 0.00262 1.93439 A48 1.92554 0.00168 -0.00014 0.00531 0.00519 1.93072 A49 1.85845 0.00216 0.00126 0.01209 0.01304 1.87148 D1 0.05534 0.00308 -0.00382 0.05475 0.05111 0.10646 D2 2.28648 0.00072 0.00452 -0.02882 -0.01867 2.26781 D3 -1.96486 0.00262 0.00363 0.01560 0.02119 -1.94367 D4 -3.09891 0.00011 -0.00310 0.01067 0.00581 -3.09310 D5 -0.86777 -0.00226 0.00524 -0.07290 -0.06398 -0.93175 D6 1.16407 -0.00035 0.00435 -0.02847 -0.02412 1.13996 D7 -0.06152 -0.00230 0.00436 -0.05163 -0.04632 -0.10784 D8 3.09143 0.00031 0.00373 -0.01229 -0.00642 3.08501 D9 -0.03332 -0.00210 0.00235 -0.03876 -0.03500 -0.06832 D10 2.15773 -0.00849 0.00326 -0.08511 -0.08222 2.07551 D11 -2.04880 -0.00557 0.00186 -0.06331 -0.06133 -2.11014 D12 -2.40240 0.00943 -0.00313 0.09639 0.09650 -2.30591 D13 -0.21135 0.00304 -0.00222 0.05004 0.04928 -0.16207 D14 1.86529 0.00595 -0.00362 0.07184 0.07017 1.93546 D15 1.90090 0.00218 0.00022 0.01919 0.02096 1.92185 D16 -2.19124 -0.00421 0.00112 -0.02715 -0.02626 -2.21750 D17 -0.11459 -0.00130 -0.00027 -0.00536 -0.00537 -0.11996 D18 -2.93843 0.00008 0.00099 0.00481 0.00510 -2.93333 D19 1.06088 0.00779 -0.00615 0.09752 0.08993 1.15081 D20 -0.99233 0.00605 0.00105 0.05166 0.05188 -0.94045 D21 -0.71654 -0.01200 0.00758 -0.11049 -0.10336 -0.81990 D22 -3.00041 -0.00430 0.00044 -0.01779 -0.01853 -3.01894 D23 1.22957 -0.00603 0.00764 -0.06365 -0.05658 1.17298 D24 1.32711 -0.00536 0.00063 -0.04641 -0.04427 1.28285 D25 -0.95676 0.00234 -0.00651 0.04629 0.04056 -0.91620 D26 -3.00997 0.00061 0.00069 0.00043 0.00251 -3.00746 D27 -0.00168 0.00098 0.00010 0.00990 0.01048 0.00879 D28 3.12722 0.00004 0.00107 0.01262 0.01386 3.14108 D29 -2.11756 0.00399 -0.00420 0.03131 0.02569 -2.09187 D30 1.01134 0.00305 -0.00323 0.03403 0.02907 1.04041 D31 2.07105 0.00064 -0.00348 0.01860 0.01572 2.08677 D32 -1.08323 -0.00030 -0.00251 0.02133 0.01910 -1.06413 D33 1.09507 0.00005 -0.00175 -0.03151 -0.03056 1.06450 D34 -2.99355 -0.00060 0.00068 -0.04247 -0.04093 -3.03448 D35 -0.92182 0.00032 -0.00509 -0.00924 -0.01460 -0.93642 D36 -3.10514 -0.00618 0.00235 -0.06915 -0.06440 3.11364 D37 -0.91058 -0.00683 0.00478 -0.08011 -0.07476 -0.98534 D38 1.16115 -0.00591 -0.00099 -0.04688 -0.04843 1.11272 D39 -1.02144 -0.00110 0.00243 -0.04776 -0.04353 -1.06497 D40 1.17313 -0.00175 0.00486 -0.05872 -0.05389 1.11923 D41 -3.03832 -0.00082 -0.00091 -0.02549 -0.02757 -3.06589 D42 0.04097 0.00057 -0.00289 0.02590 0.02117 0.06215 D43 -3.08902 0.00134 -0.00378 0.02313 0.01790 -3.07112 D44 -1.02679 0.00247 0.00762 0.02031 0.02910 -0.99769 D45 3.11775 -0.00017 0.00169 0.02959 0.03214 -3.13329 D46 1.05487 -0.00809 -0.00129 -0.02632 -0.02725 1.02762 D47 2.14677 0.00405 0.00530 0.01607 0.02195 2.16872 D48 0.00813 0.00141 -0.00062 0.02534 0.02499 0.03312 D49 -2.05476 -0.00651 -0.00361 -0.03056 -0.03440 -2.08915 D50 0.00373 -0.00069 -0.00023 -0.03425 -0.03493 -0.03120 D51 -3.09998 0.00183 -0.00298 0.00357 0.00022 -3.09977 D52 3.11303 -0.00238 0.00212 -0.03045 -0.02807 3.08496 D53 0.00932 0.00014 -0.00063 0.00736 0.00707 0.01639 D54 1.07969 -0.00622 0.00629 -0.03927 -0.03243 1.04725 D55 -1.05134 -0.00515 0.00736 -0.04704 -0.03938 -1.09071 D56 -3.09384 -0.00414 0.00673 -0.03968 -0.03292 -3.12676 D57 -0.97664 0.00271 -0.00455 0.04789 0.04389 -0.93276 D58 -3.10766 0.00378 -0.00348 0.04013 0.03694 -3.07072 D59 1.13301 0.00479 -0.00411 0.04748 0.04340 1.17642 D60 -3.11753 -0.00279 -0.00172 -0.00111 -0.00258 -3.12011 D61 1.03463 -0.00172 -0.00066 -0.00888 -0.00952 1.02511 D62 -1.00788 -0.00071 -0.00129 -0.00152 -0.00306 -1.01094 D63 0.89358 0.00423 -0.01376 0.10422 0.08871 0.98229 D64 -2.28535 0.00193 -0.01107 0.06788 0.05583 -2.22952 D65 -3.13209 -0.00166 -0.00074 -0.00911 -0.01004 3.14106 D66 -0.02784 -0.00397 0.00196 -0.04545 -0.04292 -0.07076 D67 -1.07038 0.00779 0.00228 0.06567 0.06753 -1.00285 D68 2.03387 0.00549 0.00498 0.02933 0.03465 2.06852 D69 1.08293 0.00119 -0.00327 0.00844 0.00443 1.08736 D70 3.12585 0.00129 -0.00262 0.01100 0.00777 3.13362 D71 -1.05108 0.00459 -0.00197 0.01989 0.01677 -1.03431 D72 3.12539 -0.00289 0.00210 -0.03002 -0.02813 3.09726 D73 -1.11488 -0.00279 0.00274 -0.02746 -0.02479 -1.13967 D74 0.99137 0.00052 0.00339 -0.01857 -0.01579 0.97559 D75 -1.01565 0.00094 -0.00074 0.01168 0.01130 -1.00435 D76 1.02727 0.00104 -0.00010 0.01424 0.01463 1.04190 D77 3.13353 0.00435 0.00055 0.02313 0.02364 -3.12602 D78 -0.03170 -0.00024 0.00230 -0.01027 -0.00814 -0.03984 D79 2.09905 -0.00091 0.00067 -0.00997 -0.00926 2.08979 D80 -2.13172 0.00136 0.00177 0.00992 0.01181 -2.11991 D81 -2.13363 0.00019 0.00191 -0.00781 -0.00613 -2.13975 D82 -0.00288 -0.00048 0.00028 -0.00751 -0.00725 -0.01013 D83 2.04954 0.00179 0.00138 0.01238 0.01382 2.06336 D84 2.09300 -0.00228 0.00106 -0.03050 -0.02969 2.06331 D85 -2.05944 -0.00296 -0.00057 -0.03020 -0.03082 -2.09025 D86 -0.00702 -0.00069 0.00053 -0.01030 -0.00975 -0.01677 Item Value Threshold Converged? Maximum Force 0.036874 0.000450 NO RMS Force 0.006766 0.000300 NO Maximum Displacement 0.261786 0.001800 NO RMS Displacement 0.059487 0.001200 NO Predicted change in Energy=-1.891553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420980 -1.696928 -1.884448 2 6 0 -1.410145 -3.174646 -1.573622 3 6 0 0.067333 -3.558047 -1.490612 4 6 0 0.818036 -2.295374 -1.857059 5 8 0 -0.108661 -1.289532 -2.111655 6 8 0 1.986799 -2.092087 -1.932932 7 8 0 -2.327074 -0.936013 -2.001286 8 6 0 -0.472490 -5.307482 0.092256 9 6 0 0.396513 -4.091840 -0.083231 10 6 0 -2.164019 -3.647132 -0.321122 11 6 0 -1.776778 -5.075655 -0.051955 12 1 0 -3.221434 -3.486665 -0.433996 13 1 0 1.456749 -4.265647 0.022808 14 6 0 -1.600927 -2.791951 0.874618 15 1 0 -1.818863 -1.746779 0.698862 16 1 0 -2.101071 -3.073921 1.789407 17 6 0 -0.062025 -3.038684 0.986220 18 1 0 0.486781 -2.114204 0.855323 19 1 0 0.191092 -3.425223 1.961027 20 1 0 -0.059386 -6.264551 0.336178 21 1 0 -2.533134 -5.824227 0.077523 22 1 0 0.318025 -4.326471 -2.214382 23 1 0 -1.890739 -3.661819 -2.423902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510093 0.000000 3 C 2.415356 1.528669 0.000000 4 C 2.317775 2.412104 1.513995 0.000000 5 O 1.392758 2.353082 2.358564 1.391152 0.000000 6 O 3.430956 3.583331 2.455409 1.188734 2.250997 7 O 1.188970 2.456651 3.587343 3.429341 2.249114 8 C 4.224109 2.864146 2.420207 3.812884 4.597120 9 C 3.504750 2.515259 1.540784 2.559578 3.496089 10 C 2.607564 1.536335 2.520828 3.616490 3.603995 11 C 3.860106 2.462463 2.788120 4.209682 4.621656 12 H 2.923800 2.162608 3.455072 4.445403 4.163086 13 H 4.303170 3.458027 2.172928 2.797111 3.982926 14 C 2.973871 2.485303 2.994045 3.682395 3.660867 15 H 2.614247 2.714781 3.410604 3.713075 3.321576 16 H 3.981940 3.434747 3.961676 4.735402 4.729907 17 C 3.447870 2.896326 2.534002 3.067777 3.557884 18 H 3.364523 3.259239 2.786400 2.738534 3.136493 19 H 4.513697 3.888507 3.456410 4.030806 4.608445 20 H 5.258165 3.875487 3.267780 4.618931 5.544829 21 H 4.703277 3.317779 3.789069 5.236960 5.588741 22 H 3.169778 2.173441 1.084973 2.122038 3.068486 23 H 2.091048 1.091460 2.171600 3.086413 2.983462 6 7 8 9 10 6 O 0.000000 7 O 4.466618 0.000000 8 C 4.526395 5.189618 0.000000 9 C 3.154269 4.588694 1.504575 0.000000 10 C 4.716501 3.193698 2.406016 2.609728 0.000000 11 C 5.157932 4.608617 1.332557 2.385805 1.504355 12 H 5.596190 3.124437 3.339013 3.684945 1.075462 13 H 2.971571 5.431458 2.193674 1.079608 3.689283 14 C 4.609113 3.498946 2.865895 2.568454 1.574230 15 H 4.639897 2.864685 3.854775 3.319469 2.184225 16 H 5.615201 4.357876 3.243669 3.283422 2.187891 17 C 3.689874 4.298473 2.472872 1.569433 2.549065 18 H 3.166213 4.179250 3.420452 2.190908 3.280340 19 H 4.490515 5.313874 2.734144 2.159992 3.286943 20 H 5.171575 6.244955 1.070577 2.259296 3.422339 21 H 6.196820 5.315876 2.124499 3.407321 2.243860 22 H 2.802943 4.305481 2.628284 2.145465 3.194758 23 H 4.211936 2.792671 3.324258 3.300785 2.120515 11 12 13 14 15 11 C 0.000000 12 H 2.181255 0.000000 13 H 3.334277 4.764544 0.000000 14 C 2.470782 2.195709 3.499535 0.000000 15 H 3.412756 2.505548 4.187049 1.082022 0.000000 16 H 2.739109 2.523705 4.147188 1.080041 1.740757 17 C 2.857872 3.492788 2.177218 1.562547 2.199562 18 H 3.836280 4.158948 2.502524 2.195049 2.339974 19 H 3.263209 4.169561 2.462701 2.189212 2.906915 20 H 2.124514 4.278828 2.528336 3.837345 4.861848 21 H 1.072007 2.489901 4.283845 3.270943 4.185908 22 H 3.102511 4.050040 2.511057 3.947031 4.439380 23 H 2.763703 2.400241 4.190069 3.423580 3.663905 16 17 18 19 20 16 H 0.000000 17 C 2.191816 0.000000 18 H 2.913855 1.083045 0.000000 19 H 2.325270 1.078763 1.740341 0.000000 20 H 4.057151 3.290711 4.218197 3.280953 0.000000 21 H 3.268243 3.832931 4.846559 4.089525 2.525909 22 H 4.842647 3.470834 3.787570 4.273453 3.225516 23 H 4.259323 3.919365 4.336015 4.859794 4.212614 21 22 23 21 H 0.000000 22 H 3.952873 0.000000 23 H 3.368354 2.316096 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.397895 1.181691 -0.172078 2 6 0 0.106072 0.723668 -0.805948 3 6 0 0.145164 -0.803167 -0.742122 4 6 0 1.504563 -1.133611 -0.163310 5 8 0 2.176073 0.057457 0.093079 6 8 0 2.000771 -2.186650 0.077470 7 8 0 1.807111 2.275684 0.050115 8 6 0 -2.271209 -0.862900 -0.619755 9 6 0 -1.034089 -1.327263 0.099722 10 6 0 -1.208200 1.257445 -0.215951 11 6 0 -2.341792 0.456123 -0.795551 12 1 0 -1.288429 2.318546 -0.371662 13 1 0 -0.958906 -2.394740 0.242529 14 6 0 -1.160477 0.927829 1.322644 15 1 0 -0.327439 1.450900 1.773439 16 1 0 -2.060382 1.288134 1.798920 17 6 0 -1.021223 -0.618376 1.499877 18 1 0 -0.110530 -0.864626 2.031841 19 1 0 -1.844178 -1.010324 2.076808 20 1 0 -3.030590 -1.548834 -0.934353 21 1 0 -3.173111 0.952496 -1.255681 22 1 0 0.079677 -1.242421 -1.732038 23 1 0 0.142033 1.070304 -1.840276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2791537 0.9041175 0.6706359 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.2915902151 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.004140 -0.014839 -0.004539 Ang= -1.84 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=46075041. 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(RHF) = -605.714032205 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0019 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 0.006223663 0.006019134 -0.001242138 2 6 -0.008054448 -0.016033192 -0.017932590 3 6 0.005752082 -0.001195744 -0.007715316 4 6 -0.004023539 0.006925877 0.000788538 5 8 -0.001805460 -0.005241603 0.004367031 6 8 0.001155617 -0.002803419 0.000842651 7 8 -0.002687930 -0.002268281 0.003542610 8 6 -0.017878800 -0.000653322 0.000428635 9 6 -0.001676123 0.011860657 0.008099743 10 6 0.009259442 0.021107627 0.015925250 11 6 0.011576322 -0.009459991 0.004642662 12 1 -0.002938851 -0.001962324 -0.000242032 13 1 -0.000429106 -0.004055348 -0.002237260 14 6 -0.000713968 -0.004716789 -0.004335087 15 1 0.000388913 0.000803387 -0.000452880 16 1 -0.000189691 -0.001748104 0.000400432 17 6 -0.001151007 -0.001271070 -0.005356016 18 1 0.000550155 0.000567521 -0.001182394 19 1 -0.000237986 -0.000379321 0.001969432 20 1 0.000059211 -0.000463845 -0.000476284 21 1 0.001062849 -0.000750762 -0.001307752 22 1 0.000891838 0.003020615 0.000872292 23 1 0.004866817 0.002698298 0.000600471 ------------------------------------------------------------------- Cartesian Forces: Max 0.021107627 RMS 0.006239585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013218780 RMS 0.002240257 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.72D-02 DEPred=-1.89D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 8.4853D-01 1.4234D+00 Trust test= 9.09D-01 RLast= 4.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.00444 0.00583 0.01077 0.01129 Eigenvalues --- 0.01161 0.01576 0.01646 0.02114 0.02972 Eigenvalues --- 0.03456 0.03702 0.04450 0.04708 0.04857 Eigenvalues --- 0.04981 0.05052 0.05209 0.05369 0.06104 Eigenvalues --- 0.06586 0.07122 0.07727 0.07736 0.07990 Eigenvalues --- 0.08150 0.08477 0.08837 0.09358 0.10736 Eigenvalues --- 0.12076 0.15880 0.15994 0.16181 0.18217 Eigenvalues --- 0.19469 0.23102 0.24976 0.25263 0.26645 Eigenvalues --- 0.26859 0.27528 0.27927 0.29269 0.29558 Eigenvalues --- 0.31198 0.31459 0.31509 0.31535 0.31567 Eigenvalues --- 0.31581 0.31591 0.32793 0.37073 0.37125 Eigenvalues --- 0.37230 0.37231 0.39670 0.46324 0.48766 Eigenvalues --- 0.51339 1.19938 1.20046 RFO step: Lambda=-7.19642854D-03 EMin= 4.33785271D-03 Quartic linear search produced a step of 0.07045. Iteration 1 RMS(Cart)= 0.04737342 RMS(Int)= 0.00152008 Iteration 2 RMS(Cart)= 0.00170922 RMS(Int)= 0.00073374 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00073374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85366 -0.00033 0.00052 0.00282 0.00432 2.85798 R2 2.63193 -0.00196 -0.00157 -0.01114 -0.01314 2.61879 R3 2.24683 0.00025 -0.00085 -0.00176 -0.00261 2.24421 R4 2.88877 -0.00321 0.00142 0.00304 0.00631 2.89507 R5 2.90325 0.00555 -0.01124 0.02109 0.01082 2.91407 R6 2.06256 -0.00382 -0.00052 -0.01193 -0.01245 2.05011 R7 2.86104 -0.00121 0.00044 -0.00231 -0.00235 2.85869 R8 2.91166 0.00292 -0.00163 0.00774 0.00570 2.91736 R9 2.05030 -0.00252 -0.00075 -0.00869 -0.00944 2.04086 R10 2.62890 -0.00124 -0.00187 -0.01096 -0.01413 2.61476 R11 2.24638 0.00060 -0.00072 -0.00117 -0.00189 2.24449 R12 2.84324 0.00618 0.00287 0.02827 0.03054 2.87378 R13 2.51817 -0.01322 0.00501 -0.03918 -0.03495 2.48322 R14 2.02310 0.00033 0.00048 0.00186 0.00234 2.02543 R15 2.04016 0.00001 -0.00019 0.00046 0.00027 2.04044 R16 2.96580 -0.00449 -0.00189 -0.02157 -0.02359 2.94221 R17 2.84282 0.00737 0.00058 0.01831 0.01882 2.86164 R18 2.03233 0.00262 0.00020 0.00980 0.01000 2.04233 R19 2.97486 -0.00809 -0.00182 -0.02966 -0.03134 2.94353 R20 2.02580 -0.00038 0.00068 0.00027 0.00095 2.02675 R21 2.04472 0.00077 0.00109 0.00536 0.00645 2.05117 R22 2.04098 0.00088 -0.00044 0.00276 0.00232 2.04330 R23 2.95279 -0.00353 0.00021 -0.01130 -0.01111 2.94167 R24 2.04666 0.00091 0.00053 0.00467 0.00520 2.05186 R25 2.03857 0.00186 0.00004 0.00689 0.00693 2.04550 A1 1.88921 -0.00125 0.00433 0.01417 0.01893 1.90814 A2 2.28095 -0.00396 -0.00118 -0.02154 -0.02551 2.25544 A3 2.11162 0.00531 -0.00324 0.01292 0.00682 2.11844 A4 1.83749 0.00040 -0.00287 -0.01254 -0.01701 1.82047 A5 2.05469 -0.00488 -0.00679 -0.07722 -0.08511 1.96958 A6 1.84759 0.00118 0.00414 0.02496 0.03063 1.87822 A7 1.93142 -0.00042 0.00223 -0.00260 -0.00328 1.92814 A8 1.93471 -0.00071 0.00128 0.00507 0.00552 1.94022 A9 1.85644 0.00446 0.00271 0.06487 0.06829 1.92472 A10 1.83063 0.00065 -0.00104 0.00128 0.00071 1.83135 A11 1.92088 -0.00172 0.00102 -0.01254 -0.01125 1.90963 A12 1.94414 -0.00044 -0.00011 0.00684 0.00625 1.95039 A13 1.98677 -0.00147 -0.00271 -0.02471 -0.02904 1.95773 A14 1.89088 0.00110 0.00212 0.01454 0.01693 1.90780 A15 1.89083 0.00183 0.00070 0.01461 0.01583 1.90666 A16 1.89336 -0.00121 0.00339 0.00647 0.00955 1.90291 A17 2.27258 -0.00287 -0.00040 -0.01524 -0.01595 2.25663 A18 2.11720 0.00406 -0.00299 0.00841 0.00509 2.12229 A19 1.96743 0.00139 -0.00413 -0.00608 -0.01005 1.95738 A20 1.99559 0.00086 0.00069 0.00611 0.00665 2.00224 A21 2.12469 -0.00028 -0.00113 -0.00334 -0.00446 2.12023 A22 2.16261 -0.00058 0.00046 -0.00239 -0.00192 2.16069 A23 1.83698 0.00148 -0.00456 0.01542 0.01122 1.84820 A24 1.93403 -0.00166 0.00207 -0.01412 -0.01178 1.92225 A25 1.90448 0.00039 -0.00247 -0.01044 -0.01363 1.89085 A26 2.01051 -0.00039 0.00080 -0.02386 -0.02361 1.98690 A27 1.86915 -0.00097 0.00224 0.01288 0.01528 1.88444 A28 1.90501 0.00119 0.00170 0.02041 0.02234 1.92735 A29 1.88767 -0.00066 -0.00402 -0.00404 -0.00793 1.87974 A30 1.92945 -0.00019 -0.00211 -0.00333 -0.00643 1.92302 A31 1.85111 0.00174 0.00112 0.01843 0.01980 1.87091 A32 1.99716 -0.00081 -0.00090 -0.02650 -0.02818 1.96898 A33 1.86280 0.00022 0.00394 0.01142 0.01534 1.87814 A34 1.92875 -0.00010 0.00261 0.00762 0.01049 1.93924 A35 2.02252 -0.00060 -0.00135 -0.01544 -0.01689 2.00563 A36 2.16040 -0.00075 0.00200 0.00511 0.00644 2.16684 A37 2.09796 0.00137 -0.00077 0.01407 0.01265 2.11061 A38 1.90637 0.00014 -0.00001 0.00235 0.00225 1.90862 A39 1.91334 -0.00042 -0.00229 -0.01000 -0.01209 1.90126 A40 1.89732 -0.00006 0.00089 -0.00134 -0.00063 1.89669 A41 1.87181 0.00055 0.00129 0.01193 0.01321 1.88502 A42 1.94174 -0.00011 -0.00116 -0.00326 -0.00410 1.93764 A43 1.93302 -0.00010 0.00119 0.00027 0.00121 1.93423 A44 1.92308 0.00040 0.00116 -0.00441 -0.00374 1.91933 A45 1.92026 -0.00071 -0.00078 -0.00484 -0.00532 1.91494 A46 1.88258 0.00042 -0.00192 0.00231 0.00037 1.88296 A47 1.93439 0.00063 0.00018 0.00569 0.00595 1.94034 A48 1.93072 -0.00111 0.00037 -0.00586 -0.00530 1.92542 A49 1.87148 0.00034 0.00092 0.00727 0.00810 1.87958 D1 0.10646 0.00028 0.00360 -0.01857 -0.01559 0.09087 D2 2.26781 -0.00327 -0.00132 -0.08484 -0.08351 2.18430 D3 -1.94367 0.00036 0.00149 -0.02990 -0.02773 -1.97141 D4 -3.09310 0.00231 0.00041 0.09601 0.09461 -2.99849 D5 -0.93175 -0.00124 -0.00451 0.02974 0.02669 -0.90505 D6 1.13996 0.00239 -0.00170 0.08468 0.08247 1.22243 D7 -0.10784 0.00013 -0.00326 0.03797 0.03542 -0.07242 D8 3.08501 -0.00133 -0.00045 -0.06199 -0.06324 3.02177 D9 -0.06832 -0.00062 -0.00247 -0.00440 -0.00657 -0.07489 D10 2.07551 -0.00295 -0.00579 -0.04018 -0.04671 2.02881 D11 -2.11014 -0.00208 -0.00432 -0.02575 -0.03030 -2.14043 D12 -2.30591 0.00546 0.00680 0.10237 0.10990 -2.19601 D13 -0.16207 0.00314 0.00347 0.06659 0.06977 -0.09231 D14 1.93546 0.00400 0.00494 0.08102 0.08618 2.02164 D15 1.92185 0.00064 0.00148 0.02039 0.02256 1.94441 D16 -2.21750 -0.00169 -0.00185 -0.01539 -0.01758 -2.23507 D17 -0.11996 -0.00082 -0.00038 -0.00096 -0.00117 -0.12113 D18 -2.93333 0.00111 0.00036 0.01647 0.01456 -2.91877 D19 1.15081 0.00273 0.00634 0.05507 0.05931 1.21012 D20 -0.94045 0.00191 0.00365 0.03674 0.03829 -0.90216 D21 -0.81990 -0.00239 -0.00728 -0.06125 -0.06853 -0.88843 D22 -3.01894 -0.00078 -0.00131 -0.02265 -0.02378 -3.04272 D23 1.17298 -0.00159 -0.00399 -0.04098 -0.04481 1.12818 D24 1.28285 -0.00077 -0.00312 -0.01700 -0.01948 1.26336 D25 -0.91620 0.00085 0.00286 0.02160 0.02526 -0.89093 D26 -3.00746 0.00003 0.00018 0.00327 0.00424 -3.00322 D27 0.00879 0.00072 0.00074 0.02720 0.02841 0.03721 D28 3.14108 -0.00075 0.00098 -0.01956 -0.01833 3.12275 D29 -2.09187 0.00324 0.00181 0.05580 0.05751 -2.03436 D30 1.04041 0.00177 0.00205 0.00904 0.01077 1.05118 D31 2.08677 0.00109 0.00111 0.04291 0.04455 2.13132 D32 -1.06413 -0.00038 0.00135 -0.00385 -0.00219 -1.06632 D33 1.06450 -0.00164 -0.00215 -0.04042 -0.04257 1.02194 D34 -3.03448 -0.00214 -0.00288 -0.06807 -0.07116 -3.10564 D35 -0.93642 -0.00145 -0.00103 -0.05830 -0.05952 -0.99593 D36 3.11364 -0.00294 -0.00454 -0.06324 -0.06692 3.04672 D37 -0.98534 -0.00345 -0.00527 -0.09089 -0.09552 -1.08086 D38 1.11272 -0.00276 -0.00341 -0.08112 -0.08387 1.02885 D39 -1.06497 -0.00120 -0.00307 -0.05039 -0.05333 -1.11830 D40 1.11923 -0.00170 -0.00380 -0.07804 -0.08193 1.03730 D41 -3.06589 -0.00101 -0.00194 -0.06827 -0.07028 -3.13617 D42 0.06215 -0.00047 0.00149 -0.04192 -0.04105 0.02110 D43 -3.07112 0.00088 0.00126 0.00003 0.00155 -3.06957 D44 -0.99769 -0.00135 0.00205 -0.01928 -0.01681 -1.01450 D45 -3.13329 -0.00009 0.00226 0.00219 0.00445 -3.12884 D46 1.02762 -0.00064 -0.00192 -0.01801 -0.01989 1.00773 D47 2.16872 -0.00125 0.00155 -0.03605 -0.03417 2.13455 D48 0.03312 0.00001 0.00176 -0.01458 -0.01291 0.02021 D49 -2.08915 -0.00054 -0.00242 -0.03478 -0.03725 -2.12640 D50 -0.03120 -0.00007 -0.00246 0.01755 0.01506 -0.01614 D51 -3.09977 -0.00050 0.00002 -0.04203 -0.04204 3.14137 D52 3.08496 -0.00017 -0.00198 0.03472 0.03284 3.11780 D53 0.01639 -0.00060 0.00050 -0.02486 -0.02426 -0.00787 D54 1.04725 0.00167 -0.00228 0.03348 0.03125 1.07850 D55 -1.09071 0.00109 -0.00277 0.03250 0.02980 -1.06091 D56 -3.12676 0.00082 -0.00232 0.02513 0.02281 -3.10395 D57 -0.93276 0.00026 0.00309 0.01401 0.01711 -0.91565 D58 -3.07072 -0.00032 0.00260 0.01304 0.01567 -3.05506 D59 1.17642 -0.00059 0.00306 0.00567 0.00867 1.18509 D60 -3.12011 0.00062 -0.00018 0.02232 0.02197 -3.09814 D61 1.02511 0.00004 -0.00067 0.02134 0.02052 1.04563 D62 -1.01094 -0.00023 -0.00022 0.01397 0.01353 -0.99741 D63 0.98229 0.00119 0.00625 0.01114 0.01726 0.99955 D64 -2.22952 0.00151 0.00393 0.06810 0.07212 -2.15741 D65 3.14106 -0.00013 -0.00071 -0.01474 -0.01550 3.12556 D66 -0.07076 0.00019 -0.00302 0.04222 0.03936 -0.03139 D67 -1.00285 -0.00061 0.00476 -0.01381 -0.00944 -1.01229 D68 2.06852 -0.00029 0.00244 0.04315 0.04543 2.11395 D69 1.08736 -0.00003 0.00031 0.00097 0.00075 1.08811 D70 3.13362 0.00047 0.00055 0.01098 0.01100 -3.13856 D71 -1.03431 0.00006 0.00118 0.00435 0.00478 -1.02953 D72 3.09726 0.00013 -0.00198 0.01023 0.00852 3.10578 D73 -1.13967 0.00063 -0.00175 0.02023 0.01878 -1.12089 D74 0.97559 0.00022 -0.00111 0.01361 0.01256 0.98814 D75 -1.00435 -0.00078 0.00080 -0.01019 -0.00955 -1.01390 D76 1.04190 -0.00028 0.00103 -0.00019 0.00071 1.04261 D77 -3.12602 -0.00069 0.00167 -0.00681 -0.00551 -3.13154 D78 -0.03984 0.00015 -0.00057 -0.00629 -0.00707 -0.04691 D79 2.08979 -0.00005 -0.00065 -0.01158 -0.01235 2.07743 D80 -2.11991 0.00007 0.00083 -0.00265 -0.00186 -2.12177 D81 -2.13975 0.00009 -0.00043 -0.00631 -0.00691 -2.14666 D82 -0.01013 -0.00011 -0.00051 -0.01159 -0.01219 -0.02232 D83 2.06336 0.00001 0.00097 -0.00266 -0.00170 2.06166 D84 2.06331 -0.00047 -0.00209 -0.01933 -0.02162 2.04169 D85 -2.09025 -0.00067 -0.00217 -0.02461 -0.02690 -2.11716 D86 -0.01677 -0.00055 -0.00069 -0.01569 -0.01641 -0.03318 Item Value Threshold Converged? Maximum Force 0.013219 0.000450 NO RMS Force 0.002240 0.000300 NO Maximum Displacement 0.249188 0.001800 NO RMS Displacement 0.048069 0.001200 NO Predicted change in Energy=-4.252365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432775 -1.734937 -1.853181 2 6 0 -1.411077 -3.227813 -1.612066 3 6 0 0.077980 -3.573075 -1.509364 4 6 0 0.799856 -2.277203 -1.806066 5 8 0 -0.134117 -1.276118 -2.006249 6 8 0 1.966098 -2.053077 -1.824933 7 8 0 -2.357662 -0.990167 -1.869422 8 6 0 -0.507302 -5.315075 0.104561 9 6 0 0.385945 -4.100010 -0.091331 10 6 0 -2.149845 -3.636753 -0.321740 11 6 0 -1.793395 -5.078131 -0.024210 12 1 0 -3.213465 -3.483202 -0.436458 13 1 0 1.440042 -4.313126 0.005240 14 6 0 -1.578075 -2.761874 0.833220 15 1 0 -1.786609 -1.716300 0.629616 16 1 0 -2.076213 -3.028649 1.755080 17 6 0 -0.045812 -3.015329 0.938791 18 1 0 0.515569 -2.102088 0.766161 19 1 0 0.208306 -3.375790 1.927297 20 1 0 -0.098811 -6.278554 0.336131 21 1 0 -2.556665 -5.823993 0.082505 22 1 0 0.367230 -4.317528 -2.236330 23 1 0 -1.865601 -3.706085 -2.473231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512377 0.000000 3 C 2.404026 1.532007 0.000000 4 C 2.298024 2.414440 1.512752 0.000000 5 O 1.385806 2.365400 2.359638 1.383673 0.000000 6 O 3.413847 3.581986 2.444374 1.187733 2.246652 7 O 1.187586 2.443218 3.568390 3.410336 2.246028 8 C 4.184093 2.849610 2.445787 3.819401 4.572522 9 C 3.464885 2.510508 1.543801 2.536585 3.451339 10 C 2.544878 1.542061 2.525413 3.571041 3.531760 11 C 3.827810 2.468021 2.823636 4.212500 4.597498 12 H 2.869563 2.166998 3.463064 4.408742 4.100957 13 H 4.284142 3.452892 2.167236 2.799223 3.968310 14 C 2.879664 2.494876 2.981319 3.585428 3.514978 15 H 2.507953 2.729621 3.391098 3.596799 3.142018 16 H 3.886805 3.437985 3.948866 4.638772 4.581561 17 C 3.370189 2.901028 2.513934 2.965506 3.421390 18 H 3.285087 3.261163 2.744686 2.593807 2.964890 19 H 4.435940 3.895047 3.444786 3.936347 4.471986 20 H 5.216992 3.850265 3.279745 4.626815 5.523799 21 H 4.661586 3.305161 3.813402 5.235709 5.560107 22 H 3.171214 2.177054 1.079979 2.129604 3.091028 23 H 2.111213 1.084869 2.173532 3.097010 3.020074 6 7 8 9 10 6 O 0.000000 7 O 4.452713 0.000000 8 C 4.525625 5.101496 0.000000 9 C 3.113229 4.512218 1.520739 0.000000 10 C 4.659249 3.072934 2.386722 2.588035 0.000000 11 C 5.150470 4.520470 1.314062 2.389718 1.514315 12 H 5.549864 3.000168 3.312367 3.668149 1.080752 13 H 2.955349 5.383212 2.192240 1.079753 3.667654 14 C 4.486572 3.324300 2.862923 2.550054 1.557648 15 H 4.496781 2.664312 3.855320 3.304820 2.173743 16 H 5.487122 4.167929 3.226986 3.258722 2.165270 17 C 3.551320 4.163170 2.489527 1.556952 2.530229 18 H 2.969882 4.054395 3.436170 2.178024 3.262385 19 H 4.349555 5.166281 2.755956 2.151955 3.269120 20 H 5.175780 6.159051 1.071813 2.272392 3.408614 21 H 6.189790 5.216847 2.111722 3.414863 2.261180 22 H 2.802385 4.316363 2.690665 2.156081 3.234931 23 H 4.223108 2.825406 3.328488 3.301225 2.171293 11 12 13 14 15 11 C 0.000000 12 H 2.174935 0.000000 13 H 3.322833 4.747526 0.000000 14 C 2.479233 2.192464 3.492988 0.000000 15 H 3.424828 2.508860 4.188632 1.085434 0.000000 16 H 2.728780 2.510539 4.132297 1.081266 1.752940 17 C 2.869943 3.484858 2.182558 1.556667 2.193955 18 H 3.848745 4.154452 2.514427 2.196170 2.338270 19 H 3.273096 4.160216 2.467809 2.182900 2.901305 20 H 2.107719 4.255815 2.518028 3.847383 4.873291 21 H 1.072510 2.485962 4.273448 3.301179 4.214909 22 H 3.184383 4.093533 2.485072 3.953025 4.429341 23 H 2.808100 2.452520 4.175955 3.450626 3.686888 16 17 18 19 20 16 H 0.000000 17 C 2.188386 0.000000 18 H 2.924690 1.085799 0.000000 19 H 2.317152 1.082430 1.750704 0.000000 20 H 4.060224 3.318832 4.243260 3.324481 0.000000 21 H 3.292764 3.863444 4.874278 4.128198 2.512369 22 H 4.854172 3.456547 3.734318 4.271759 3.268085 23 H 4.287411 3.928189 4.328561 4.875945 4.199007 21 22 23 21 H 0.000000 22 H 4.024375 0.000000 23 H 3.390411 2.327128 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.342337 1.195522 -0.224765 2 6 0 0.067849 0.713899 -0.881274 3 6 0 0.150441 -0.813345 -0.793253 4 6 0 1.510028 -1.096159 -0.193287 5 8 0 2.136404 0.104480 0.090737 6 8 0 2.010255 -2.138594 0.078397 7 8 0 1.667830 2.300905 0.062540 8 6 0 -2.284136 -0.863533 -0.564805 9 6 0 -0.998528 -1.339105 0.093747 10 6 0 -1.201806 1.227169 -0.172415 11 6 0 -2.378734 0.439242 -0.708290 12 1 0 -1.307580 2.292281 -0.322000 13 1 0 -0.930169 -2.412086 0.193269 14 6 0 -1.055018 0.884920 1.340061 15 1 0 -0.194788 1.408190 1.745476 16 1 0 -1.934644 1.230990 1.865066 17 6 0 -0.892267 -0.656052 1.488826 18 1 0 0.058873 -0.907415 1.948291 19 1 0 -1.677214 -1.058056 2.116445 20 1 0 -3.043562 -1.554051 -0.873414 21 1 0 -3.218610 0.936600 -1.152725 22 1 0 0.087275 -1.274360 -1.767845 23 1 0 0.083521 1.048219 -1.913227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2878811 0.9306200 0.6883865 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.6234474629 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.003171 -0.012232 -0.009383 Ang= -1.80 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=46075041. 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(RHF) = -605.717634415 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0017 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 0.001137981 0.004815603 0.005637671 2 6 0.000678951 -0.003458543 -0.010746638 3 6 -0.000106781 -0.002467353 -0.004846334 4 6 0.000468809 0.002323583 0.004519402 5 8 -0.002207478 -0.004377745 -0.001127710 6 8 0.004271148 -0.001168273 -0.001930280 7 8 -0.004999162 0.001435260 -0.002867731 8 6 0.008250476 -0.000735479 0.001999213 9 6 -0.001848952 0.001116283 0.003514095 10 6 -0.002911260 0.005295633 0.004142511 11 6 -0.006453097 0.000901420 -0.001330138 12 1 0.000815218 0.000370370 0.000381233 13 1 -0.000351966 -0.001751211 -0.000321504 14 6 -0.001416531 -0.000355814 -0.002904321 15 1 -0.000432252 -0.002431795 0.002241877 16 1 0.000456251 0.000292773 0.000030370 17 6 0.002346791 -0.002216460 0.001507605 18 1 -0.000848664 -0.001279740 0.001011871 19 1 0.000027432 0.001735792 -0.000113581 20 1 0.001070032 0.000736491 -0.000280495 21 1 0.000543728 0.000840444 0.000270008 22 1 0.001977909 0.000579034 -0.000735044 23 1 -0.000468584 -0.000200273 0.001947918 ------------------------------------------------------------------- Cartesian Forces: Max 0.010746638 RMS 0.002869807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006419837 RMS 0.001353641 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.60D-03 DEPred=-4.25D-03 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 1.4270D+00 1.2535D+00 Trust test= 8.47D-01 RLast= 4.18D-01 DXMaxT set to 1.25D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00437 0.00446 0.00583 0.01053 0.01149 Eigenvalues --- 0.01266 0.01555 0.01744 0.02176 0.02960 Eigenvalues --- 0.03451 0.03704 0.04430 0.04625 0.04924 Eigenvalues --- 0.05084 0.05226 0.05275 0.05373 0.06089 Eigenvalues --- 0.06577 0.07250 0.07682 0.07706 0.07941 Eigenvalues --- 0.08055 0.08552 0.08774 0.09381 0.10759 Eigenvalues --- 0.12182 0.15763 0.16005 0.16125 0.18047 Eigenvalues --- 0.19379 0.22928 0.24660 0.24958 0.26442 Eigenvalues --- 0.26860 0.27454 0.28752 0.29367 0.29670 Eigenvalues --- 0.31393 0.31460 0.31504 0.31554 0.31580 Eigenvalues --- 0.31582 0.32267 0.33148 0.37018 0.37174 Eigenvalues --- 0.37230 0.37285 0.39171 0.47842 0.48487 Eigenvalues --- 0.51313 1.20040 1.20220 RFO step: Lambda=-2.29884842D-03 EMin= 4.36881057D-03 Quartic linear search produced a step of -0.04802. Iteration 1 RMS(Cart)= 0.02028237 RMS(Int)= 0.00056289 Iteration 2 RMS(Cart)= 0.00046987 RMS(Int)= 0.00030055 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00030055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85798 0.00226 -0.00021 0.00721 0.00704 2.86502 R2 2.61879 0.00032 0.00063 -0.00338 -0.00275 2.61605 R3 2.24421 0.00483 0.00013 0.00329 0.00342 2.24763 R4 2.89507 0.00368 -0.00030 0.00809 0.00800 2.90307 R5 2.91407 0.00449 -0.00052 0.03163 0.03112 2.94519 R6 2.05011 -0.00126 0.00060 -0.00740 -0.00680 2.04330 R7 2.85869 0.00042 0.00011 0.00064 0.00072 2.85941 R8 2.91736 0.00448 -0.00027 0.01635 0.01620 2.93356 R9 2.04086 0.00063 0.00045 -0.00150 -0.00105 2.03982 R10 2.61476 0.00210 0.00068 -0.00011 0.00053 2.61529 R11 2.24449 0.00400 0.00009 0.00284 0.00293 2.24742 R12 2.87378 -0.00335 -0.00147 0.00136 -0.00017 2.87361 R13 2.48322 0.00642 0.00168 0.01191 0.01347 2.49669 R14 2.02543 -0.00031 -0.00011 -0.00011 -0.00022 2.02521 R15 2.04044 -0.00003 -0.00001 0.00012 0.00011 2.04055 R16 2.94221 0.00037 0.00113 -0.01044 -0.00925 2.93296 R17 2.86164 0.00021 -0.00090 0.00903 0.00809 2.86973 R18 2.04233 -0.00079 -0.00048 0.00121 0.00073 2.04305 R19 2.94353 -0.00135 0.00150 -0.01319 -0.01179 2.93174 R20 2.02675 -0.00094 -0.00005 -0.00225 -0.00230 2.02446 R21 2.05117 -0.00268 -0.00031 -0.00600 -0.00631 2.04487 R22 2.04330 -0.00026 -0.00011 0.00026 0.00014 2.04344 R23 2.94167 0.00214 0.00053 -0.00107 -0.00060 2.94107 R24 2.05186 -0.00168 -0.00025 -0.00329 -0.00354 2.04832 R25 2.04550 -0.00068 -0.00033 0.00050 0.00017 2.04566 A1 1.90814 -0.00305 -0.00091 -0.00759 -0.00933 1.89881 A2 2.25544 -0.00006 0.00123 -0.00642 -0.00670 2.24874 A3 2.11844 0.00318 -0.00033 0.01816 0.01628 2.13472 A4 1.82047 0.00112 0.00082 0.00042 0.00120 1.82167 A5 1.96958 -0.00143 0.00409 -0.03936 -0.03535 1.93423 A6 1.87822 0.00009 -0.00147 0.01344 0.01200 1.89022 A7 1.92814 -0.00075 0.00016 -0.00617 -0.00637 1.92178 A8 1.94022 0.00047 -0.00026 0.00657 0.00635 1.94657 A9 1.92472 0.00055 -0.00328 0.02397 0.02077 1.94549 A10 1.83135 0.00000 -0.00003 -0.00001 0.00021 1.83156 A11 1.90963 -0.00011 0.00054 -0.00233 -0.00188 1.90776 A12 1.95039 0.00067 -0.00030 0.01169 0.01134 1.96174 A13 1.95773 -0.00037 0.00139 -0.01273 -0.01155 1.94618 A14 1.90780 -0.00049 -0.00081 -0.00151 -0.00238 1.90542 A15 1.90666 0.00029 -0.00076 0.00471 0.00399 1.91065 A16 1.90291 -0.00191 -0.00046 -0.00413 -0.00560 1.89731 A17 2.25663 -0.00064 0.00077 -0.00600 -0.00677 2.24987 A18 2.12229 0.00262 -0.00024 0.01475 0.01294 2.13523 A19 1.95738 0.00376 0.00048 0.00942 0.01053 1.96791 A20 2.00224 -0.00047 -0.00032 -0.00118 -0.00161 2.00063 A21 2.12023 -0.00106 0.00021 -0.00711 -0.00691 2.11332 A22 2.16069 0.00153 0.00009 0.00842 0.00849 2.16918 A23 1.84820 0.00029 -0.00054 0.00779 0.00727 1.85547 A24 1.92225 -0.00038 0.00057 -0.00668 -0.00618 1.91608 A25 1.89085 0.00142 0.00065 0.01009 0.01064 1.90149 A26 1.98690 -0.00085 0.00113 -0.02156 -0.02043 1.96646 A27 1.88444 -0.00085 -0.00073 -0.00236 -0.00308 1.88135 A28 1.92735 0.00047 -0.00107 0.01382 0.01269 1.94004 A29 1.87974 -0.00063 0.00038 -0.01355 -0.01315 1.86660 A30 1.92302 -0.00030 0.00031 0.00125 0.00148 1.92450 A31 1.87091 0.00204 -0.00095 0.02752 0.02645 1.89736 A32 1.96898 0.00054 0.00135 -0.00607 -0.00480 1.96418 A33 1.87814 -0.00174 -0.00074 -0.00882 -0.00936 1.86878 A34 1.93924 0.00013 -0.00050 0.00085 0.00017 1.93940 A35 2.00563 0.00017 0.00081 -0.00659 -0.00582 1.99981 A36 2.16684 0.00006 -0.00031 0.00263 0.00233 2.16917 A37 2.11061 -0.00024 -0.00061 0.00380 0.00320 2.11381 A38 1.90862 -0.00010 -0.00011 0.00816 0.00805 1.91667 A39 1.90126 0.00016 0.00058 -0.00623 -0.00559 1.89566 A40 1.89669 0.00088 0.00003 0.00796 0.00777 1.90446 A41 1.88502 -0.00042 -0.00063 -0.00598 -0.00662 1.87840 A42 1.93764 -0.00007 0.00020 0.00448 0.00457 1.94221 A43 1.93423 -0.00046 -0.00006 -0.00847 -0.00841 1.92582 A44 1.91933 0.00001 0.00018 -0.00644 -0.00622 1.91312 A45 1.91494 0.00052 0.00026 0.00310 0.00331 1.91825 A46 1.88296 0.00040 -0.00002 0.01008 0.01007 1.89303 A47 1.94034 -0.00064 -0.00029 0.00120 0.00088 1.94123 A48 1.92542 0.00026 0.00025 -0.00216 -0.00187 1.92355 A49 1.87958 -0.00053 -0.00039 -0.00542 -0.00583 1.87375 D1 0.09087 0.00082 0.00075 0.02139 0.02218 0.11304 D2 2.18430 -0.00016 0.00401 -0.00695 -0.00299 2.18131 D3 -1.97141 -0.00032 0.00133 0.00748 0.00865 -1.96275 D4 -2.99849 -0.00098 -0.00454 -0.07170 -0.07588 -3.07437 D5 -0.90505 -0.00196 -0.00128 -0.10005 -0.10105 -1.00610 D6 1.22243 -0.00212 -0.00396 -0.08561 -0.08940 1.13302 D7 -0.07242 -0.00126 -0.00170 -0.04069 -0.04277 -0.11520 D8 3.02177 0.00028 0.00304 0.04298 0.04684 3.06861 D9 -0.07489 -0.00037 0.00032 0.00254 0.00281 -0.07209 D10 2.02881 -0.00086 0.00224 -0.01368 -0.01163 2.01717 D11 -2.14043 -0.00013 0.00145 -0.00171 -0.00040 -2.14083 D12 -2.19601 0.00107 -0.00528 0.05244 0.04718 -2.14883 D13 -0.09231 0.00058 -0.00335 0.03621 0.03274 -0.05957 D14 2.02164 0.00131 -0.00414 0.04819 0.04398 2.06561 D15 1.94441 0.00057 -0.00108 0.02159 0.02061 1.96502 D16 -2.23507 0.00008 0.00084 0.00537 0.00617 -2.22890 D17 -0.12113 0.00081 0.00006 0.01735 0.01740 -0.10372 D18 -2.91877 -0.00034 -0.00070 -0.00990 -0.01084 -2.92960 D19 1.21012 -0.00041 -0.00285 0.00563 0.00260 1.21273 D20 -0.90216 -0.00164 -0.00184 -0.01305 -0.01519 -0.91735 D21 -0.88843 -0.00033 0.00329 -0.03802 -0.03462 -0.92305 D22 -3.04272 -0.00040 0.00114 -0.02249 -0.02118 -3.06390 D23 1.12818 -0.00163 0.00215 -0.04117 -0.03897 1.08921 D24 1.26336 0.00013 0.00094 -0.01740 -0.01645 1.24691 D25 -0.89093 0.00006 -0.00121 -0.00186 -0.00301 -0.89394 D26 -3.00322 -0.00117 -0.00020 -0.02055 -0.02080 -3.02402 D27 0.03721 -0.00042 -0.00136 -0.02614 -0.02749 0.00971 D28 3.12275 0.00098 0.00088 0.07020 0.07086 -3.08958 D29 -2.03436 -0.00010 -0.00276 -0.01663 -0.01936 -2.05372 D30 1.05118 0.00130 -0.00052 0.07971 0.07899 1.13017 D31 2.13132 0.00011 -0.00214 -0.01316 -0.01524 2.11608 D32 -1.06632 0.00151 0.00010 0.08317 0.08310 -0.98322 D33 1.02194 0.00087 0.00204 -0.01655 -0.01456 1.00738 D34 -3.10564 -0.00021 0.00342 -0.04175 -0.03837 3.13917 D35 -0.99593 0.00103 0.00286 -0.02254 -0.01986 -1.01579 D36 3.04672 0.00059 0.00321 -0.02553 -0.02220 3.02452 D37 -1.08086 -0.00049 0.00459 -0.05073 -0.04601 -1.12687 D38 1.02885 0.00074 0.00403 -0.03153 -0.02750 1.00135 D39 -1.11830 -0.00007 0.00256 -0.03256 -0.03002 -1.14832 D40 1.03730 -0.00115 0.00393 -0.05776 -0.05383 0.98347 D41 -3.13617 0.00008 0.00338 -0.03855 -0.03532 3.11169 D42 0.02110 0.00111 0.00197 0.04246 0.04487 0.06597 D43 -3.06957 -0.00005 -0.00007 -0.04434 -0.04501 -3.11458 D44 -1.01450 -0.00073 0.00081 -0.00140 -0.00054 -1.01504 D45 -3.12884 0.00006 -0.00021 0.01449 0.01431 -3.11454 D46 1.00773 0.00064 0.00095 0.01301 0.01392 1.02166 D47 2.13455 -0.00074 0.00164 -0.02075 -0.01901 2.11555 D48 0.02021 0.00005 0.00062 -0.00486 -0.00416 0.01605 D49 -2.12640 0.00064 0.00179 -0.00635 -0.00454 -2.13094 D50 -0.01614 -0.00002 -0.00072 -0.00832 -0.00903 -0.02517 D51 3.14137 0.00030 0.00202 0.00336 0.00532 -3.13649 D52 3.11780 -0.00003 -0.00158 0.01147 0.01003 3.12783 D53 -0.00787 0.00030 0.00117 0.02315 0.02438 0.01651 D54 1.07850 -0.00075 -0.00150 0.01117 0.00959 1.08809 D55 -1.06091 -0.00030 -0.00143 0.01185 0.01039 -1.05052 D56 -3.10395 -0.00018 -0.00110 0.01092 0.00978 -3.09417 D57 -0.91565 -0.00137 -0.00082 -0.00183 -0.00275 -0.91840 D58 -3.05506 -0.00093 -0.00075 -0.00115 -0.00195 -3.05700 D59 1.18509 -0.00080 -0.00042 -0.00208 -0.00256 1.18253 D60 -3.09814 -0.00004 -0.00105 0.01771 0.01668 -3.08146 D61 1.04563 0.00041 -0.00099 0.01840 0.01748 1.06311 D62 -0.99741 0.00053 -0.00065 0.01746 0.01687 -0.98054 D63 0.99955 0.00084 -0.00083 0.02285 0.02196 1.02151 D64 -2.15741 0.00053 -0.00346 0.01158 0.00811 -2.14930 D65 3.12556 0.00037 0.00074 0.01117 0.01186 3.13742 D66 -0.03139 0.00006 -0.00189 -0.00010 -0.00199 -0.03339 D67 -1.01229 -0.00035 0.00045 0.00207 0.00249 -1.00980 D68 2.11395 -0.00066 -0.00218 -0.00920 -0.01137 2.10258 D69 1.08811 0.00111 -0.00004 0.03561 0.03570 1.12382 D70 -3.13856 0.00065 -0.00053 0.02948 0.02908 -3.10949 D71 -1.02953 0.00071 -0.00023 0.02025 0.02016 -1.00937 D72 3.10578 0.00055 -0.00041 0.02929 0.02887 3.13465 D73 -1.12089 0.00008 -0.00090 0.02316 0.02224 -1.09865 D74 0.98814 0.00015 -0.00060 0.01393 0.01333 1.00147 D75 -1.01390 0.00013 0.00046 0.01626 0.01672 -0.99718 D76 1.04261 -0.00034 -0.00003 0.01013 0.01009 1.05271 D77 -3.13154 -0.00027 0.00026 0.00090 0.00118 -3.13036 D78 -0.04691 -0.00021 0.00034 -0.01103 -0.01063 -0.05754 D79 2.07743 0.00003 0.00059 -0.01070 -0.01008 2.06735 D80 -2.12177 -0.00087 0.00009 -0.01812 -0.01801 -2.13979 D81 -2.14666 -0.00061 0.00033 -0.02899 -0.02860 -2.17526 D82 -0.02232 -0.00037 0.00059 -0.02865 -0.02806 -0.05038 D83 2.06166 -0.00127 0.00008 -0.03607 -0.03599 2.02567 D84 2.04169 0.00027 0.00104 -0.01880 -0.01773 2.02396 D85 -2.11716 0.00051 0.00129 -0.01846 -0.01718 -2.13434 D86 -0.03318 -0.00040 0.00079 -0.02588 -0.02511 -0.05829 Item Value Threshold Converged? Maximum Force 0.006420 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.135553 0.001800 NO RMS Displacement 0.020201 0.001200 NO Predicted change in Energy=-1.266063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443889 -1.735494 -1.855171 2 6 0 -1.409063 -3.234975 -1.634006 3 6 0 0.085900 -3.568466 -1.516114 4 6 0 0.799410 -2.260710 -1.781169 5 8 0 -0.146903 -1.277556 -2.011870 6 8 0 1.967589 -2.046211 -1.842387 7 8 0 -2.386942 -1.015826 -1.941153 8 6 0 -0.514608 -5.310777 0.112359 9 6 0 0.382281 -4.099191 -0.087707 10 6 0 -2.149034 -3.618080 -0.316932 11 6 0 -1.806280 -5.067842 -0.022231 12 1 0 -3.212716 -3.457359 -0.424660 13 1 0 1.431342 -4.338456 0.002913 14 6 0 -1.570053 -2.767994 0.844534 15 1 0 -1.784117 -1.720934 0.674904 16 1 0 -2.061671 -3.058076 1.762938 17 6 0 -0.038002 -3.021854 0.947469 18 1 0 0.523041 -2.109780 0.779403 19 1 0 0.216151 -3.379659 1.937028 20 1 0 -0.101433 -6.274579 0.333496 21 1 0 -2.574142 -5.806377 0.090147 22 1 0 0.402995 -4.299274 -2.244490 23 1 0 -1.856252 -3.715407 -2.493279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516104 0.000000 3 C 2.411431 1.536239 0.000000 4 C 2.305151 2.418305 1.513134 0.000000 5 O 1.384353 2.359516 2.355470 1.383952 0.000000 6 O 3.425623 3.585856 2.442226 1.189286 2.256243 7 O 1.189396 2.444424 3.579326 3.424642 2.256386 8 C 4.185377 2.856360 2.459305 3.822957 4.573229 9 C 3.470719 2.519289 1.552371 2.534132 3.456018 10 C 2.531311 1.558528 2.536815 3.560865 3.515593 11 C 3.820411 2.472853 2.839043 4.214674 4.591129 12 H 2.853056 2.182919 3.476275 4.401050 4.082889 13 H 4.300563 3.459057 2.170378 2.810572 3.989902 14 C 2.893161 2.527281 2.992590 3.572955 3.522187 15 H 2.552890 2.786404 3.422119 3.605310 3.177390 16 H 3.901486 3.463585 3.952815 4.624097 4.591924 17 C 3.389105 2.930741 2.526535 2.953992 3.436877 18 H 3.309061 3.289929 2.754679 2.579862 2.988749 19 H 4.454188 3.926135 3.460752 3.926478 4.488256 20 H 5.214954 3.849695 3.283169 4.625416 5.520240 21 H 4.651217 3.307903 3.829379 5.239698 5.551593 22 H 3.183633 2.188373 1.079426 2.127805 3.080143 23 H 2.120680 1.081270 2.179082 3.110592 3.016081 6 7 8 9 10 6 O 0.000000 7 O 4.475868 0.000000 8 C 4.543096 5.115579 0.000000 9 C 3.131586 4.539933 1.520650 0.000000 10 C 4.663085 3.076754 2.391832 2.586806 0.000000 11 C 5.165783 4.520870 1.321192 2.394237 1.518598 12 H 5.553094 2.990441 3.317127 3.667354 1.081137 13 H 2.991167 5.422044 2.178097 1.079810 3.666106 14 C 4.500603 3.390789 2.848822 2.540230 1.551408 15 H 4.529664 2.775668 3.849036 3.306200 2.171650 16 H 5.500652 4.242273 3.192566 3.237547 2.155712 17 C 3.571774 4.229162 2.482686 1.552058 2.531926 18 H 2.994084 4.131121 3.430459 2.174730 3.258359 19 H 4.373739 5.234892 2.755475 2.155198 3.275863 20 H 5.185982 6.168635 1.071695 2.267974 3.416535 21 H 6.204906 5.206784 2.118441 3.418560 2.266071 22 H 2.772352 4.319351 2.723944 2.166143 3.269917 23 H 4.222752 2.806103 3.336849 3.308337 2.198109 11 12 13 14 15 11 C 0.000000 12 H 2.175699 0.000000 13 H 3.318860 4.746201 0.000000 14 C 2.469086 2.187331 3.490423 0.000000 15 H 3.418813 2.503020 4.200258 1.082096 0.000000 16 H 2.700225 2.503981 4.115605 1.081343 1.746082 17 C 2.872838 3.485859 2.187373 1.556349 2.194448 18 H 3.849479 4.149894 2.528823 2.195116 2.342029 19 H 3.283122 4.164221 2.477253 2.181331 2.888840 20 H 2.118787 4.265162 2.491437 3.835902 4.866586 21 H 1.071295 2.488110 4.266884 3.287714 4.202015 22 H 3.226457 4.134485 2.471812 3.972380 4.467007 23 H 2.817385 2.487121 4.174618 3.481451 3.744397 16 17 18 19 20 16 H 0.000000 17 C 2.182095 0.000000 18 H 2.923585 1.083926 0.000000 19 H 2.306989 1.082518 1.745529 0.000000 20 H 4.028862 3.310771 4.234897 3.324566 0.000000 21 H 3.257917 3.862716 4.871596 4.133481 2.528382 22 H 4.865659 3.466249 3.735268 4.285522 3.286684 23 H 4.311574 3.952948 4.353105 4.902571 4.197547 21 22 23 21 H 0.000000 22 H 4.072497 0.000000 23 H 3.400237 2.346697 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.347336 1.197573 -0.187920 2 6 0 0.087803 0.722066 -0.885085 3 6 0 0.161559 -0.810183 -0.802612 4 6 0 1.500480 -1.102328 -0.161115 5 8 0 2.132187 0.097906 0.114033 6 8 0 2.009684 -2.154334 0.058874 7 8 0 1.693938 2.310372 0.049165 8 6 0 -2.288645 -0.835440 -0.592744 9 6 0 -1.012667 -1.334483 0.066962 10 6 0 -1.183295 1.237942 -0.145361 11 6 0 -2.367167 0.477578 -0.716707 12 1 0 -1.279635 2.307771 -0.268004 13 1 0 -0.969586 -2.411700 0.128084 14 6 0 -1.076465 0.854558 1.354128 15 1 0 -0.238278 1.368995 1.805492 16 1 0 -1.973737 1.184424 1.859491 17 6 0 -0.923572 -0.689474 1.475830 18 1 0 0.017074 -0.954920 1.944464 19 1 0 -1.716599 -1.096570 2.090018 20 1 0 -3.041506 -1.519717 -0.929635 21 1 0 -3.197958 0.993859 -1.153645 22 1 0 0.125195 -1.276686 -1.775347 23 1 0 0.116358 1.066143 -1.909750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2797196 0.9268273 0.6848188 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.9430897766 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.006084 0.003822 0.002727 Ang= -0.88 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=46075041. 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(RHF) = -605.717867106 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0018 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 -0.000702102 -0.002236472 -0.011007845 2 6 0.001388348 0.002648647 0.006689218 3 6 -0.002481354 -0.000530864 0.005707161 4 6 0.000224362 -0.003287864 -0.009834391 5 8 0.000183553 0.003333210 0.006302008 6 8 -0.000253417 0.001966996 0.003117460 7 8 0.000980826 0.001470727 0.002983961 8 6 -0.001221771 0.001117278 -0.002215903 9 6 -0.000922677 -0.003731477 0.000392071 10 6 -0.001180418 -0.004428524 -0.003466352 11 6 0.002828387 0.000729301 0.001440800 12 1 0.001313734 0.000811559 -0.000496652 13 1 0.000230678 0.000381199 0.000237633 14 6 -0.000139567 0.000629212 -0.002087966 15 1 -0.000090920 0.000643121 0.000740461 16 1 -0.000266574 0.000118426 -0.000293824 17 6 0.001594885 -0.000748154 0.000677361 18 1 -0.000261187 0.000190554 0.000438991 19 1 0.000152938 0.000669555 -0.000677664 20 1 -0.000051649 0.000471344 0.000456550 21 1 0.000051886 -0.000027819 -0.000283609 22 1 0.001342731 0.000380163 -0.000605823 23 1 -0.002720692 -0.000570119 0.001786351 ------------------------------------------------------------------- Cartesian Forces: Max 0.011007845 RMS 0.002683913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003589916 RMS 0.000853042 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -2.33D-04 DEPred=-1.27D-03 R= 1.84D-01 Trust test= 1.84D-01 RLast= 3.05D-01 DXMaxT set to 1.25D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00446 0.00580 0.01060 0.01139 Eigenvalues --- 0.01240 0.01528 0.02120 0.02337 0.03038 Eigenvalues --- 0.03461 0.03836 0.04480 0.04745 0.04925 Eigenvalues --- 0.05195 0.05289 0.05371 0.05568 0.06020 Eigenvalues --- 0.06566 0.07507 0.07687 0.07795 0.07894 Eigenvalues --- 0.08057 0.08725 0.08900 0.09780 0.10717 Eigenvalues --- 0.12156 0.15802 0.15998 0.16065 0.18451 Eigenvalues --- 0.19341 0.23367 0.24889 0.25124 0.26186 Eigenvalues --- 0.26932 0.27403 0.28540 0.29485 0.29638 Eigenvalues --- 0.31392 0.31468 0.31516 0.31567 0.31582 Eigenvalues --- 0.31667 0.32290 0.32975 0.36974 0.37173 Eigenvalues --- 0.37235 0.37285 0.38908 0.47796 0.48314 Eigenvalues --- 0.51285 1.19839 1.20054 RFO step: Lambda=-7.05789353D-04 EMin= 4.40865439D-03 Quartic linear search produced a step of -0.44445. Iteration 1 RMS(Cart)= 0.01249515 RMS(Int)= 0.00041983 Iteration 2 RMS(Cart)= 0.00033822 RMS(Int)= 0.00015201 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00015201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86502 0.00156 -0.00313 0.00789 0.00468 2.86970 R2 2.61605 -0.00036 0.00122 -0.00195 -0.00075 2.61530 R3 2.24763 -0.00010 -0.00152 0.00248 0.00096 2.24859 R4 2.90307 0.00055 -0.00355 0.00730 0.00362 2.90669 R5 2.94519 -0.00359 -0.01383 0.00724 -0.00664 2.93855 R6 2.04330 -0.00004 0.00302 -0.00473 -0.00171 2.04160 R7 2.85941 0.00132 -0.00032 0.00287 0.00262 2.86203 R8 2.93356 -0.00040 -0.00720 0.01125 0.00403 2.93759 R9 2.03982 0.00055 0.00046 0.00029 0.00075 2.04057 R10 2.61529 0.00022 -0.00023 0.00105 0.00089 2.61618 R11 2.24742 -0.00005 -0.00130 0.00213 0.00083 2.24825 R12 2.87361 -0.00153 0.00007 -0.00463 -0.00450 2.86911 R13 2.49669 -0.00173 -0.00599 0.01110 0.00519 2.50188 R14 2.02521 -0.00035 0.00010 -0.00062 -0.00052 2.02469 R15 2.04055 0.00016 -0.00005 0.00022 0.00017 2.04072 R16 2.93296 -0.00019 0.00411 -0.00612 -0.00205 2.93092 R17 2.86973 -0.00044 -0.00360 0.00467 0.00108 2.87081 R18 2.04305 -0.00112 -0.00032 -0.00194 -0.00227 2.04078 R19 2.93174 -0.00005 0.00524 -0.00795 -0.00266 2.92907 R20 2.02446 -0.00005 0.00102 -0.00162 -0.00060 2.02386 R21 2.04487 0.00052 0.00280 -0.00401 -0.00120 2.04366 R22 2.04344 -0.00016 -0.00006 -0.00053 -0.00060 2.04284 R23 2.94107 0.00059 0.00027 0.00239 0.00268 2.94375 R24 2.04832 -0.00004 0.00157 -0.00298 -0.00140 2.04692 R25 2.04566 -0.00080 -0.00007 -0.00170 -0.00178 2.04388 A1 1.89881 0.00078 0.00415 -0.00327 -0.00013 1.89868 A2 2.24874 0.00119 0.00298 -0.00148 0.00106 2.24980 A3 2.13472 -0.00183 -0.00724 0.00671 -0.00098 2.13375 A4 1.82167 -0.00030 -0.00053 0.00261 0.00209 1.82376 A5 1.93423 0.00154 0.01571 -0.01937 -0.00360 1.93063 A6 1.89022 -0.00019 -0.00533 0.00660 0.00117 1.89140 A7 1.92178 -0.00005 0.00283 -0.00367 -0.00062 1.92115 A8 1.94657 0.00110 -0.00282 0.01416 0.01135 1.95792 A9 1.94549 -0.00194 -0.00923 -0.00036 -0.00965 1.93584 A10 1.83156 -0.00048 -0.00009 -0.00173 -0.00194 1.82961 A11 1.90776 0.00005 0.00083 0.00072 0.00155 1.90931 A12 1.96174 0.00062 -0.00504 0.01381 0.00883 1.97057 A13 1.94618 0.00102 0.00513 -0.00627 -0.00100 1.94518 A14 1.90542 -0.00056 0.00106 -0.00623 -0.00515 1.90027 A15 1.91065 -0.00061 -0.00177 -0.00038 -0.00223 1.90842 A16 1.89731 0.00079 0.00249 -0.00052 0.00112 1.89843 A17 2.24987 0.00120 0.00301 -0.00184 0.00052 2.25039 A18 2.13523 -0.00187 -0.00575 0.00429 -0.00211 2.13312 A19 1.96791 -0.00053 -0.00468 0.00856 0.00354 1.97145 A20 2.00063 0.00032 0.00071 -0.00094 -0.00019 2.00044 A21 2.11332 -0.00028 0.00307 -0.00619 -0.00317 2.11015 A22 2.16918 -0.00004 -0.00377 0.00723 0.00340 2.17257 A23 1.85547 -0.00054 -0.00323 0.00066 -0.00258 1.85290 A24 1.91608 0.00046 0.00275 -0.00165 0.00109 1.91717 A25 1.90149 -0.00033 -0.00473 0.00491 0.00026 1.90175 A26 1.96646 0.00021 0.00908 -0.01203 -0.00294 1.96352 A27 1.88135 0.00062 0.00137 0.00022 0.00158 1.88293 A28 1.94004 -0.00043 -0.00564 0.00805 0.00244 1.94248 A29 1.86660 0.00038 0.00584 -0.00749 -0.00166 1.86493 A30 1.92450 -0.00060 -0.00066 -0.00330 -0.00389 1.92061 A31 1.89736 -0.00023 -0.01175 0.01518 0.00348 1.90083 A32 1.96418 0.00071 0.00213 0.00290 0.00508 1.96927 A33 1.86878 -0.00018 0.00416 -0.00710 -0.00302 1.86576 A34 1.93940 -0.00007 -0.00007 0.00004 0.00003 1.93943 A35 1.99981 0.00037 0.00259 -0.00201 0.00060 2.00040 A36 2.16917 -0.00019 -0.00104 0.00147 0.00044 2.16961 A37 2.11381 -0.00017 -0.00142 0.00049 -0.00093 2.11288 A38 1.91667 0.00030 -0.00358 0.01056 0.00696 1.92363 A39 1.89566 -0.00028 0.00249 -0.00787 -0.00541 1.89025 A40 1.90446 0.00026 -0.00345 0.00713 0.00377 1.90823 A41 1.87840 -0.00019 0.00294 -0.00781 -0.00485 1.87355 A42 1.94221 0.00005 -0.00203 0.00428 0.00223 1.94444 A43 1.92582 -0.00015 0.00374 -0.00671 -0.00301 1.92281 A44 1.91312 -0.00072 0.00276 -0.00518 -0.00242 1.91069 A45 1.91825 0.00072 -0.00147 0.00395 0.00247 1.92072 A46 1.89303 0.00007 -0.00448 0.00875 0.00427 1.89730 A47 1.94123 -0.00013 -0.00039 -0.00186 -0.00224 1.93899 A48 1.92355 0.00041 0.00083 0.00117 0.00198 1.92553 A49 1.87375 -0.00033 0.00259 -0.00647 -0.00388 1.86988 D1 0.11304 -0.00157 -0.00986 -0.03537 -0.04519 0.06785 D2 2.18131 -0.00104 0.00133 -0.04785 -0.04653 2.13477 D3 -1.96275 -0.00260 -0.00385 -0.05624 -0.06001 -2.02276 D4 -3.07437 0.00185 0.03373 0.01382 0.04745 -3.02691 D5 -1.00610 0.00239 0.04491 0.00134 0.04611 -0.95999 D6 1.13302 0.00083 0.03974 -0.00704 0.03264 1.16567 D7 -0.11520 0.00261 0.01901 0.05392 0.07304 -0.04216 D8 3.06861 -0.00064 -0.02082 0.00882 -0.01228 3.05634 D9 -0.07209 0.00023 -0.00125 0.00657 0.00532 -0.06677 D10 2.01717 0.00118 0.00517 -0.00140 0.00386 2.02103 D11 -2.14083 0.00086 0.00018 0.00784 0.00807 -2.13277 D12 -2.14883 -0.00139 -0.02097 0.02967 0.00869 -2.14013 D13 -0.05957 -0.00044 -0.01455 0.02170 0.00723 -0.05234 D14 2.06561 -0.00076 -0.01954 0.03094 0.01144 2.07705 D15 1.96502 0.00037 -0.00916 0.02272 0.01352 1.97854 D16 -2.22890 0.00132 -0.00274 0.01475 0.01205 -2.21685 D17 -0.10372 0.00100 -0.00774 0.02399 0.01626 -0.08746 D18 -2.92960 0.00029 0.00482 -0.01039 -0.00537 -2.93497 D19 1.21273 -0.00046 -0.00116 -0.00721 -0.00820 1.20452 D20 -0.91735 0.00016 0.00675 -0.01501 -0.00803 -0.92538 D21 -0.92305 0.00079 0.01539 -0.02062 -0.00528 -0.92833 D22 -3.06390 0.00005 0.00941 -0.01744 -0.00812 -3.07202 D23 1.08921 0.00067 0.01732 -0.02524 -0.00795 1.08126 D24 1.24691 0.00079 0.00731 -0.00529 0.00201 1.24892 D25 -0.89394 0.00004 0.00134 -0.00211 -0.00082 -0.89477 D26 -3.02402 0.00066 0.00924 -0.00991 -0.00066 -3.02467 D27 0.00971 0.00130 0.01222 0.02400 0.03614 0.04585 D28 -3.08958 -0.00183 -0.03149 -0.02825 -0.05973 3.13387 D29 -2.05372 0.00099 0.00860 0.02740 0.03595 -2.01778 D30 1.13017 -0.00214 -0.03511 -0.02486 -0.05992 1.07025 D31 2.11608 0.00148 0.00678 0.03608 0.04279 2.15887 D32 -0.98322 -0.00165 -0.03694 -0.01618 -0.05308 -1.03630 D33 1.00738 0.00003 0.00647 -0.00973 -0.00322 1.00416 D34 3.13917 0.00021 0.01705 -0.02478 -0.00771 3.13147 D35 -1.01579 -0.00025 0.00883 -0.01275 -0.00383 -1.01963 D36 3.02452 0.00007 0.00987 -0.01502 -0.00522 3.01930 D37 -1.12687 0.00025 0.02045 -0.03008 -0.00971 -1.13658 D38 1.00135 -0.00021 0.01222 -0.01804 -0.00584 0.99551 D39 -1.14832 -0.00038 0.01334 -0.02716 -0.01380 -1.16212 D40 0.98347 -0.00020 0.02393 -0.04222 -0.01829 0.96518 D41 3.11169 -0.00066 0.01570 -0.03018 -0.01442 3.09727 D42 0.06597 -0.00248 -0.01994 -0.04911 -0.06928 -0.00331 D43 -3.11458 0.00048 0.02000 -0.00115 0.01893 -3.09565 D44 -1.01504 0.00021 0.00024 -0.00261 -0.00240 -1.01745 D45 -3.11454 -0.00012 -0.00636 0.00600 -0.00037 -3.11490 D46 1.02166 -0.00014 -0.00619 0.00352 -0.00264 1.01901 D47 2.11555 0.00055 0.00845 0.00793 0.01629 2.13183 D48 0.01605 0.00022 0.00185 0.01654 0.01832 0.03438 D49 -2.13094 0.00020 0.00202 0.01406 0.01605 -2.11489 D50 -0.02517 0.00052 0.00401 0.00219 0.00620 -0.01897 D51 -3.13649 0.00021 -0.00236 0.00421 0.00189 -3.13460 D52 3.12783 0.00017 -0.00446 -0.00864 -0.01320 3.11463 D53 0.01651 -0.00014 -0.01084 -0.00661 -0.01752 -0.00101 D54 1.08809 -0.00028 -0.00426 -0.00047 -0.00470 1.08339 D55 -1.05052 -0.00011 -0.00462 0.00267 -0.00193 -1.05245 D56 -3.09417 -0.00016 -0.00435 0.00319 -0.00113 -3.09531 D57 -0.91840 0.00020 0.00122 -0.00389 -0.00263 -0.92103 D58 -3.05700 0.00036 0.00087 -0.00075 0.00014 -3.05687 D59 1.18253 0.00031 0.00114 -0.00023 0.00093 1.18346 D60 -3.08146 -0.00021 -0.00741 0.00581 -0.00161 -3.08307 D61 1.06311 -0.00004 -0.00777 0.00896 0.00116 1.06427 D62 -0.98054 -0.00009 -0.00750 0.00947 0.00195 -0.97859 D63 1.02151 -0.00014 -0.00976 0.00947 -0.00026 1.02125 D64 -2.14930 0.00016 -0.00360 0.00754 0.00393 -2.14537 D65 3.13742 -0.00020 -0.00527 0.00212 -0.00312 3.13430 D66 -0.03339 0.00009 0.00088 0.00019 0.00107 -0.03232 D67 -1.00980 0.00003 -0.00111 -0.00089 -0.00197 -1.01177 D68 2.10258 0.00032 0.00505 -0.00282 0.00221 2.10479 D69 1.12382 -0.00043 -0.01587 0.02472 0.00883 1.13265 D70 -3.10949 -0.00065 -0.01292 0.01672 0.00376 -3.10572 D71 -1.00937 -0.00085 -0.00896 0.00810 -0.00090 -1.01027 D72 3.13465 -0.00019 -0.01283 0.01986 0.00705 -3.14148 D73 -1.09865 -0.00041 -0.00989 0.01187 0.00198 -1.09667 D74 1.00147 -0.00061 -0.00592 0.00324 -0.00268 0.99879 D75 -0.99718 0.00052 -0.00743 0.01877 0.01136 -0.98582 D76 1.05271 0.00030 -0.00449 0.01077 0.00629 1.05900 D77 -3.13036 0.00010 -0.00052 0.00215 0.00163 -3.12873 D78 -0.05754 0.00001 0.00472 -0.00226 0.00245 -0.05509 D79 2.06735 0.00035 0.00448 -0.00203 0.00246 2.06981 D80 -2.13979 0.00012 0.00801 -0.01053 -0.00252 -2.14230 D81 -2.17526 -0.00056 0.01271 -0.02298 -0.01028 -2.18555 D82 -0.05038 -0.00023 0.01247 -0.02274 -0.01028 -0.06065 D83 2.02567 -0.00046 0.01600 -0.03124 -0.01525 2.01042 D84 2.02396 -0.00026 0.00788 -0.01156 -0.00368 2.02028 D85 -2.13434 0.00007 0.00764 -0.01132 -0.00367 -2.13801 D86 -0.05829 -0.00016 0.01116 -0.01982 -0.00864 -0.06694 Item Value Threshold Converged? Maximum Force 0.003590 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.085952 0.001800 NO RMS Displacement 0.012529 0.001200 NO Predicted change in Energy=-7.743952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451902 -1.743226 -1.873873 2 6 0 -1.412247 -3.243578 -1.642667 3 6 0 0.084961 -3.575212 -1.523085 4 6 0 0.794870 -2.264229 -1.789773 5 8 0 -0.154090 -1.273545 -1.975924 6 8 0 1.962069 -2.033929 -1.796903 7 8 0 -2.394863 -1.018999 -1.920678 8 6 0 -0.513810 -5.310357 0.109818 9 6 0 0.384128 -4.102796 -0.091780 10 6 0 -2.147963 -3.613973 -0.323728 11 6 0 -1.807845 -5.063469 -0.021809 12 1 0 -3.209287 -3.446466 -0.432338 13 1 0 1.432147 -4.347634 -0.002911 14 6 0 -1.563822 -2.763698 0.833124 15 1 0 -1.776742 -1.715846 0.671181 16 1 0 -2.056231 -3.054627 1.750463 17 6 0 -0.031479 -3.022549 0.940626 18 1 0 0.530498 -2.112032 0.772018 19 1 0 0.221490 -3.374277 1.931638 20 1 0 -0.100418 -6.270124 0.346242 21 1 0 -2.577568 -5.799119 0.093710 22 1 0 0.413224 -4.304232 -2.248892 23 1 0 -1.871517 -3.730961 -2.490441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518579 0.000000 3 C 2.416852 1.538152 0.000000 4 C 2.307922 2.419118 1.514521 0.000000 5 O 1.383955 2.361154 2.357940 1.384425 0.000000 6 O 3.427190 3.587903 2.444190 1.189723 2.255739 7 O 1.189904 2.447769 3.583551 3.426680 2.255861 8 C 4.188015 2.854815 2.456751 3.820993 4.558022 9 C 3.480579 2.523979 1.554503 2.536182 3.441560 10 C 2.527279 1.555014 2.534937 3.554063 3.490398 11 C 3.818488 2.468944 2.837508 4.211362 4.573510 12 H 2.840325 2.176100 3.472516 4.390169 4.054438 13 H 4.312908 3.463858 2.173125 2.817725 3.982330 14 C 2.895120 2.526420 2.988103 3.562652 3.478312 15 H 2.565847 2.796553 3.426074 3.601418 3.136207 16 H 3.901384 3.458865 3.946116 4.613760 4.547126 17 C 3.402304 2.937478 2.527621 2.951777 3.402986 18 H 3.326659 3.299296 2.758060 2.579889 2.953456 19 H 4.465700 3.932153 3.463253 3.925541 4.452322 20 H 5.219983 3.851835 3.285011 4.627234 5.510093 21 H 4.646372 3.302085 3.827381 5.236058 5.535110 22 H 3.190312 2.196553 1.079825 2.125573 3.095387 23 H 2.123046 1.080367 2.188114 3.122797 3.041903 6 7 8 9 10 6 O 0.000000 7 O 4.475295 0.000000 8 C 4.527752 5.106567 0.000000 9 C 3.110876 4.536239 1.518268 0.000000 10 C 4.643182 3.056975 2.395023 2.589253 0.000000 11 C 5.151827 4.506444 1.323936 2.394271 1.519169 12 H 5.531746 2.961593 3.321689 3.668703 1.079937 13 H 2.975308 5.422513 2.174003 1.079901 3.668565 14 C 4.458869 3.364228 2.848011 2.538334 1.549998 15 H 4.491249 2.754161 3.851056 3.308927 2.174979 16 H 5.456406 4.211382 3.187334 3.232316 2.150245 17 C 3.527842 4.217447 2.481320 1.550975 2.535326 18 H 2.941912 4.123478 3.429048 2.175019 3.260465 19 H 4.327604 5.218523 2.758278 2.156712 3.280005 20 H 5.176125 6.162606 1.071420 2.263616 3.420005 21 H 6.193495 5.190442 2.120907 3.418123 2.265762 22 H 2.785228 4.334263 2.726755 2.166693 3.277559 23 H 4.249388 2.820152 3.331547 3.313574 2.187408 11 12 13 14 15 11 C 0.000000 12 H 2.178824 0.000000 13 H 3.318180 4.747569 0.000000 14 C 2.465645 2.185205 3.490507 0.000000 15 H 3.418740 2.502995 4.204483 1.081459 0.000000 16 H 2.690370 2.499539 4.112781 1.081026 1.742211 17 C 2.871779 3.487578 2.188222 1.557766 2.196820 18 H 3.848244 4.149358 2.532075 2.194214 2.343178 19 H 3.284436 4.166992 2.481046 2.183318 2.886534 20 H 2.122918 4.271334 2.483270 3.830617 4.863855 21 H 1.070980 2.492142 4.265437 3.284538 4.200942 22 H 3.235659 4.142248 2.466681 3.972503 4.474653 23 H 2.806025 2.471103 4.181182 3.475105 3.750403 16 17 18 19 20 16 H 0.000000 17 C 2.180937 0.000000 18 H 2.921815 1.083184 0.000000 19 H 2.307166 1.081577 1.741685 0.000000 20 H 4.017021 3.302239 4.227181 3.317081 0.000000 21 H 3.247900 3.861240 4.869782 4.134315 2.534145 22 H 4.863596 3.466050 3.734353 4.287004 3.295949 23 H 4.298466 3.957248 4.362825 4.905373 4.198917 21 22 23 21 H 0.000000 22 H 4.082562 0.000000 23 H 3.384320 2.367917 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.359700 1.194921 -0.213496 2 6 0 0.086100 0.727521 -0.895818 3 6 0 0.150829 -0.807490 -0.821900 4 6 0 1.495189 -1.108929 -0.192932 5 8 0 2.116206 0.086718 0.125499 6 8 0 1.978715 -2.164101 0.068326 7 8 0 1.696325 2.302271 0.062782 8 6 0 -2.294441 -0.817244 -0.584863 9 6 0 -1.018718 -1.331733 0.057765 10 6 0 -1.165777 1.246286 -0.133089 11 6 0 -2.364120 0.500291 -0.694643 12 1 0 -1.249298 2.317260 -0.244009 13 1 0 -0.986167 -2.410052 0.106274 14 6 0 -1.045607 0.847065 1.359786 15 1 0 -0.203953 1.351146 1.814841 16 1 0 -1.936776 1.180168 1.873087 17 6 0 -0.908960 -0.700754 1.470331 18 1 0 0.032847 -0.977269 1.928400 19 1 0 -1.696457 -1.103932 2.092509 20 1 0 -3.060552 -1.493990 -0.905845 21 1 0 -3.194837 1.027737 -1.117382 22 1 0 0.106306 -1.277277 -1.793157 23 1 0 0.093746 1.087499 -1.914420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2773446 0.9334680 0.6884451 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.6251753293 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002634 -0.002273 0.003156 Ang= -0.54 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=46075041. 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(RHF) = -605.718366884 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0018 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 0.000647167 -0.000887370 0.002835033 2 6 0.001756856 0.003085611 0.001075290 3 6 -0.001720290 0.000018626 -0.000006596 4 6 0.000099125 -0.000011110 0.004787644 5 8 0.000180302 0.001547816 -0.001691094 6 8 -0.000917621 0.000476799 -0.002101902 7 8 0.001220825 -0.000149530 -0.001964422 8 6 -0.005465437 0.002049649 -0.000725715 9 6 -0.000163970 -0.002421272 -0.000813757 10 6 0.000138153 -0.004207625 -0.002318547 11 6 0.005663368 -0.000274650 0.000774714 12 1 0.000370440 0.000360392 -0.000127445 13 1 0.000240731 0.000927145 -0.000009036 14 6 0.000074623 0.000384052 0.000269757 15 1 0.000148074 0.000862524 -0.000207733 16 1 -0.000318785 0.000017341 0.000221202 17 6 0.000407048 0.000418299 -0.000009329 18 1 0.000042826 0.000323309 -0.000115825 19 1 -0.000075869 -0.000173382 -0.000174150 20 1 -0.000473089 -0.000044262 -0.000282736 21 1 -0.000038326 -0.000242914 0.000025625 22 1 -0.000287448 -0.000380640 -0.000358560 23 1 -0.001528703 -0.001678811 0.000917583 ------------------------------------------------------------------- Cartesian Forces: Max 0.005663368 RMS 0.001577367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005133813 RMS 0.000676700 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 5 6 7 DE= -5.00D-04 DEPred=-7.74D-04 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 2.1082D+00 6.2770D-01 Trust test= 6.45D-01 RLast= 2.09D-01 DXMaxT set to 1.25D+00 ITU= 1 0 1 1 0 1 0 Eigenvalues --- 0.00443 0.00446 0.00600 0.00970 0.01118 Eigenvalues --- 0.01220 0.01565 0.02144 0.02864 0.03418 Eigenvalues --- 0.03832 0.04223 0.04524 0.04807 0.04930 Eigenvalues --- 0.05253 0.05293 0.05362 0.05460 0.06032 Eigenvalues --- 0.06495 0.07059 0.07652 0.07834 0.07880 Eigenvalues --- 0.08092 0.08742 0.08927 0.10036 0.10729 Eigenvalues --- 0.12242 0.15743 0.15992 0.16102 0.18361 Eigenvalues --- 0.19514 0.23599 0.24933 0.25415 0.26326 Eigenvalues --- 0.26829 0.27338 0.28670 0.29308 0.30010 Eigenvalues --- 0.31395 0.31449 0.31499 0.31555 0.31571 Eigenvalues --- 0.31590 0.32417 0.33273 0.36987 0.37163 Eigenvalues --- 0.37203 0.37254 0.39013 0.48261 0.51197 Eigenvalues --- 0.52502 1.19986 1.20094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.56988403D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.74400 0.25600 Iteration 1 RMS(Cart)= 0.00724067 RMS(Int)= 0.00008718 Iteration 2 RMS(Cart)= 0.00007563 RMS(Int)= 0.00004589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86970 0.00007 -0.00120 0.00167 0.00047 2.87017 R2 2.61530 -0.00045 0.00019 -0.00002 0.00017 2.61547 R3 2.24859 -0.00098 -0.00025 0.00009 -0.00016 2.24843 R4 2.90669 -0.00198 -0.00093 -0.00136 -0.00228 2.90441 R5 2.93855 -0.00175 0.00170 -0.00826 -0.00655 2.93200 R6 2.04160 0.00069 0.00044 0.00101 0.00145 2.04304 R7 2.86203 0.00060 -0.00067 0.00242 0.00175 2.86378 R8 2.93759 -0.00125 -0.00103 -0.00090 -0.00194 2.93565 R9 2.04057 0.00041 -0.00019 0.00152 0.00133 2.04190 R10 2.61618 -0.00036 -0.00023 0.00098 0.00075 2.61693 R11 2.24825 -0.00080 -0.00021 0.00008 -0.00013 2.24812 R12 2.86911 0.00000 0.00115 -0.00468 -0.00354 2.86557 R13 2.50188 -0.00513 -0.00133 -0.00831 -0.00965 2.49223 R14 2.02469 -0.00021 0.00013 -0.00076 -0.00063 2.02406 R15 2.04072 0.00002 -0.00004 0.00031 0.00027 2.04099 R16 2.93092 -0.00002 0.00052 0.00137 0.00189 2.93281 R17 2.87081 -0.00058 -0.00028 -0.00216 -0.00244 2.86838 R18 2.04078 -0.00030 0.00058 -0.00199 -0.00141 2.03938 R19 2.92907 0.00079 0.00068 0.00215 0.00283 2.93190 R20 2.02386 0.00020 0.00015 -0.00006 0.00009 2.02395 R21 2.04366 0.00084 0.00031 0.00094 0.00125 2.04491 R22 2.04284 0.00033 0.00015 0.00043 0.00058 2.04343 R23 2.94375 -0.00028 -0.00069 0.00248 0.00180 2.94555 R24 2.04692 0.00031 0.00036 -0.00012 0.00024 2.04716 R25 2.04388 -0.00012 0.00046 -0.00126 -0.00080 2.04308 A1 1.89868 0.00106 0.00003 0.00066 0.00099 1.89967 A2 2.24980 0.00054 -0.00027 0.00351 0.00343 2.25323 A3 2.13375 -0.00156 0.00025 -0.00412 -0.00368 2.13007 A4 1.82376 -0.00037 -0.00053 0.00134 0.00080 1.82456 A5 1.93063 0.00106 0.00092 0.01101 0.01193 1.94255 A6 1.89140 0.00038 -0.00030 0.00036 0.00011 1.89151 A7 1.92115 0.00007 0.00016 -0.00002 0.00010 1.92126 A8 1.95792 0.00012 -0.00291 0.00587 0.00291 1.96084 A9 1.93584 -0.00116 0.00247 -0.01698 -0.01450 1.92135 A10 1.82961 0.00012 0.00050 -0.00100 -0.00048 1.82914 A11 1.90931 0.00005 -0.00040 0.00134 0.00096 1.91027 A12 1.97057 -0.00033 -0.00226 0.00152 -0.00077 1.96980 A13 1.94518 0.00013 0.00026 0.00130 0.00153 1.94671 A14 1.90027 0.00018 0.00132 -0.00095 0.00037 1.90064 A15 1.90842 -0.00013 0.00057 -0.00209 -0.00150 1.90692 A16 1.89843 0.00050 -0.00029 0.00119 0.00114 1.89956 A17 2.25039 0.00099 -0.00013 0.00366 0.00366 2.25404 A18 2.13312 -0.00141 0.00054 -0.00436 -0.00369 2.12943 A19 1.97145 -0.00129 -0.00091 -0.00101 -0.00182 1.96963 A20 2.00044 0.00075 0.00005 0.00151 0.00156 2.00200 A21 2.11015 0.00008 0.00081 -0.00018 0.00065 2.11080 A22 2.17257 -0.00082 -0.00087 -0.00134 -0.00219 2.17038 A23 1.85290 -0.00041 0.00066 -0.00070 -0.00004 1.85286 A24 1.91717 0.00004 -0.00028 -0.00010 -0.00039 1.91678 A25 1.90175 -0.00008 -0.00007 -0.00344 -0.00352 1.89823 A26 1.96352 0.00062 0.00075 0.00447 0.00523 1.96875 A27 1.88293 0.00020 -0.00040 0.00154 0.00113 1.88407 A28 1.94248 -0.00038 -0.00062 -0.00192 -0.00255 1.93994 A29 1.86493 0.00014 0.00043 0.00473 0.00515 1.87009 A30 1.92061 -0.00010 0.00100 -0.00279 -0.00183 1.91878 A31 1.90083 -0.00035 -0.00089 -0.00543 -0.00633 1.89450 A32 1.96927 0.00034 -0.00130 0.00603 0.00472 1.97399 A33 1.86576 0.00021 0.00077 -0.00093 -0.00014 1.86562 A34 1.93943 -0.00024 -0.00001 -0.00169 -0.00171 1.93772 A35 2.00040 0.00031 -0.00015 0.00258 0.00240 2.00280 A36 2.16961 -0.00030 -0.00011 -0.00153 -0.00167 2.16794 A37 2.11288 0.00000 0.00024 -0.00070 -0.00049 2.11238 A38 1.92363 0.00029 -0.00178 0.00396 0.00219 1.92581 A39 1.89025 0.00003 0.00139 -0.00168 -0.00029 1.88997 A40 1.90823 -0.00046 -0.00096 -0.00007 -0.00104 1.90719 A41 1.87355 -0.00005 0.00124 -0.00233 -0.00109 1.87246 A42 1.94444 0.00010 -0.00057 0.00012 -0.00043 1.94401 A43 1.92281 0.00011 0.00077 -0.00008 0.00069 1.92350 A44 1.91069 -0.00048 0.00062 -0.00135 -0.00074 1.90995 A45 1.92072 0.00017 -0.00063 0.00132 0.00069 1.92141 A46 1.89730 0.00008 -0.00109 0.00187 0.00077 1.89808 A47 1.93899 0.00026 0.00057 -0.00231 -0.00173 1.93726 A48 1.92553 -0.00002 -0.00051 0.00174 0.00123 1.92677 A49 1.86988 0.00001 0.00099 -0.00113 -0.00014 1.86973 D1 0.06785 0.00001 0.01157 -0.01761 -0.00608 0.06177 D2 2.13477 0.00041 0.01191 -0.01140 0.00051 2.13528 D3 -2.02276 -0.00012 0.01536 -0.02531 -0.00994 -2.03270 D4 -3.02691 -0.00103 -0.01215 -0.01854 -0.03074 -3.05765 D5 -0.95999 -0.00063 -0.01181 -0.01233 -0.02415 -0.98414 D6 1.16567 -0.00116 -0.00836 -0.02624 -0.03460 1.13107 D7 -0.04216 -0.00045 -0.01870 0.01838 -0.00027 -0.04243 D8 3.05634 0.00057 0.00314 0.01947 0.02252 3.07886 D9 -0.06677 0.00044 -0.00136 0.01100 0.00964 -0.05713 D10 2.02103 0.00068 -0.00099 0.01264 0.01166 2.03268 D11 -2.13277 0.00033 -0.00206 0.01196 0.00990 -2.12287 D12 -2.14013 -0.00063 -0.00223 -0.00267 -0.00489 -2.14503 D13 -0.05234 -0.00039 -0.00185 -0.00103 -0.00288 -0.05522 D14 2.07705 -0.00075 -0.00293 -0.00170 -0.00464 2.07242 D15 1.97854 0.00074 -0.00346 0.01516 0.01170 1.99024 D16 -2.21685 0.00098 -0.00309 0.01680 0.01372 -2.20313 D17 -0.08746 0.00063 -0.00416 0.01612 0.01196 -0.07550 D18 -2.93497 0.00049 0.00137 -0.00166 -0.00033 -2.93530 D19 1.20452 0.00005 0.00210 -0.01033 -0.00827 1.19625 D20 -0.92538 0.00063 0.00206 -0.00297 -0.00097 -0.92635 D21 -0.92833 0.00070 0.00135 0.00632 0.00767 -0.92066 D22 -3.07202 0.00026 0.00208 -0.00235 -0.00027 -3.07229 D23 1.08126 0.00084 0.00204 0.00500 0.00703 1.08829 D24 1.24892 0.00007 -0.00051 0.00178 0.00130 1.25022 D25 -0.89477 -0.00037 0.00021 -0.00689 -0.00664 -0.90141 D26 -3.02467 0.00022 0.00017 0.00047 0.00066 -3.02402 D27 0.04585 -0.00068 -0.00925 -0.00102 -0.01024 0.03561 D28 3.13387 0.00101 0.01529 0.00939 0.02475 -3.12457 D29 -2.01778 -0.00087 -0.00920 -0.00269 -0.01188 -2.02966 D30 1.07025 0.00081 0.01534 0.00772 0.02310 1.09335 D31 2.15887 -0.00091 -0.01095 -0.00028 -0.01122 2.14765 D32 -1.03630 0.00077 0.01359 0.01014 0.02377 -1.01253 D33 1.00416 -0.00051 0.00082 -0.00198 -0.00117 1.00299 D34 3.13147 0.00001 0.00197 0.00293 0.00488 3.13635 D35 -1.01963 -0.00049 0.00098 -0.00172 -0.00075 -1.02038 D36 3.01930 -0.00026 0.00134 -0.00165 -0.00029 3.01901 D37 -1.13658 0.00026 0.00249 0.00326 0.00576 -1.13081 D38 0.99551 -0.00024 0.00150 -0.00139 0.00013 0.99564 D39 -1.16212 -0.00004 0.00353 -0.00339 0.00015 -1.16197 D40 0.96518 0.00048 0.00468 0.00152 0.00620 0.97138 D41 3.09727 -0.00002 0.00369 -0.00313 0.00057 3.09784 D42 -0.00331 0.00073 0.01773 -0.01087 0.00684 0.00353 D43 -3.09565 -0.00090 -0.00485 -0.02072 -0.02541 -3.12106 D44 -1.01745 0.00031 0.00062 -0.00212 -0.00149 -1.01894 D45 -3.11490 0.00017 0.00009 -0.00412 -0.00402 -3.11892 D46 1.01901 0.00010 0.00068 -0.00571 -0.00503 1.01398 D47 2.13183 0.00011 -0.00417 -0.00140 -0.00555 2.12628 D48 0.03438 -0.00003 -0.00469 -0.00340 -0.00808 0.02630 D49 -2.11489 -0.00009 -0.00411 -0.00499 -0.00910 -2.12399 D50 -0.01897 0.00011 -0.00159 0.00940 0.00782 -0.01115 D51 -3.13460 -0.00011 -0.00048 -0.00572 -0.00620 -3.14081 D52 3.11463 0.00032 0.00338 0.00866 0.01205 3.12668 D53 -0.00101 0.00010 0.00448 -0.00646 -0.00196 -0.00297 D54 1.08339 0.00022 0.00120 -0.00355 -0.00235 1.08104 D55 -1.05245 0.00011 0.00049 -0.00064 -0.00015 -1.05260 D56 -3.09531 -0.00005 0.00029 -0.00110 -0.00082 -3.09613 D57 -0.92103 0.00065 0.00067 -0.00177 -0.00109 -0.92212 D58 -3.05687 0.00053 -0.00003 0.00114 0.00111 -3.05576 D59 1.18346 0.00038 -0.00024 0.00068 0.00044 1.18390 D60 -3.08307 -0.00003 0.00041 -0.00719 -0.00677 -3.08984 D61 1.06427 -0.00014 -0.00030 -0.00428 -0.00457 1.05970 D62 -0.97859 -0.00029 -0.00050 -0.00474 -0.00524 -0.98382 D63 1.02125 -0.00034 0.00007 -0.00928 -0.00922 1.01203 D64 -2.14537 -0.00012 -0.00101 0.00529 0.00428 -2.14109 D65 3.13430 -0.00017 0.00080 -0.00590 -0.00510 3.12920 D66 -0.03232 0.00005 -0.00027 0.00867 0.00841 -0.02391 D67 -1.01177 -0.00011 0.00051 -0.00487 -0.00437 -1.01614 D68 2.10479 0.00010 -0.00057 0.00969 0.00914 2.11393 D69 1.13265 -0.00043 -0.00226 -0.00557 -0.00784 1.12481 D70 -3.10572 -0.00031 -0.00096 -0.00713 -0.00810 -3.11382 D71 -1.01027 -0.00043 0.00023 -0.00827 -0.00804 -1.01831 D72 -3.14148 -0.00033 -0.00180 -0.00323 -0.00503 3.13667 D73 -1.09667 -0.00021 -0.00051 -0.00479 -0.00529 -1.10196 D74 0.99879 -0.00033 0.00069 -0.00593 -0.00524 0.99355 D75 -0.98582 0.00008 -0.00291 0.00258 -0.00034 -0.98616 D76 1.05900 0.00020 -0.00161 0.00101 -0.00060 1.05840 D77 -3.12873 0.00007 -0.00042 -0.00012 -0.00054 -3.12927 D78 -0.05509 0.00005 -0.00063 0.00573 0.00510 -0.04999 D79 2.06981 0.00011 -0.00063 0.00496 0.00433 2.07414 D80 -2.14230 0.00027 0.00064 0.00321 0.00385 -2.13845 D81 -2.18555 -0.00006 0.00263 0.00071 0.00334 -2.18221 D82 -0.06065 0.00000 0.00263 -0.00006 0.00257 -0.05808 D83 2.01042 0.00015 0.00390 -0.00182 0.00209 2.01251 D84 2.02028 -0.00013 0.00094 0.00359 0.00452 2.02481 D85 -2.13801 -0.00007 0.00094 0.00282 0.00376 -2.13425 D86 -0.06694 0.00009 0.00221 0.00106 0.00327 -0.06366 Item Value Threshold Converged? Maximum Force 0.005134 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.062443 0.001800 NO RMS Displacement 0.007234 0.001200 NO Predicted change in Energy=-2.287480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451289 -1.740010 -1.876005 2 6 0 -1.412399 -3.239020 -1.634560 3 6 0 0.083380 -3.572219 -1.516957 4 6 0 0.794236 -2.260153 -1.781061 5 8 0 -0.153539 -1.269746 -1.977388 6 8 0 1.961231 -2.031135 -1.811803 7 8 0 -2.392749 -1.016628 -1.953721 8 6 0 -0.514828 -5.311783 0.107896 9 6 0 0.383698 -4.106307 -0.089424 10 6 0 -2.147330 -3.617670 -0.321623 11 6 0 -1.804183 -5.064745 -0.018009 12 1 0 -3.207439 -3.447894 -0.431176 13 1 0 1.432823 -4.347439 -0.001765 14 6 0 -1.563453 -2.763737 0.834676 15 1 0 -1.773281 -1.714887 0.670760 16 1 0 -2.058653 -3.050898 1.752063 17 6 0 -0.030973 -3.026256 0.945067 18 1 0 0.531820 -2.115758 0.778285 19 1 0 0.220467 -3.379063 1.935620 20 1 0 -0.103128 -6.274307 0.334345 21 1 0 -2.572285 -5.803153 0.090943 22 1 0 0.409896 -4.300049 -2.245786 23 1 0 -1.878422 -3.732020 -2.476357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518829 0.000000 3 C 2.416840 1.536948 0.000000 4 C 2.306934 2.418446 1.515449 0.000000 5 O 1.384045 2.362267 2.359981 1.384821 0.000000 6 O 3.425517 3.587727 2.447080 1.189652 2.253750 7 O 1.189819 2.449894 3.585112 3.425353 2.253595 8 C 4.191704 2.852741 2.454401 3.820243 4.562566 9 C 3.486891 2.523013 1.553477 2.537413 3.449509 10 C 2.534992 1.551548 2.531196 3.553255 3.497071 11 C 3.824990 2.469818 2.835026 4.210210 4.578844 12 H 2.844022 2.171158 3.467545 4.387063 4.057266 13 H 4.316198 3.462644 2.172043 2.816106 3.986456 14 C 2.899722 2.519094 2.982595 3.557298 3.482466 15 H 2.567162 2.787063 3.418037 3.591780 3.135985 16 H 3.905150 3.452861 3.942914 4.609470 4.550908 17 C 3.410304 2.933954 2.524424 2.949518 3.411905 18 H 3.334540 3.295986 2.755088 2.576813 2.962969 19 H 4.473226 3.928365 3.460692 3.923632 4.461024 20 H 5.221402 3.847563 3.280759 4.625326 5.512920 21 H 4.651306 3.301132 3.822952 5.233614 5.538963 22 H 3.186620 2.195482 1.080528 2.127172 3.093903 23 H 2.123905 1.081133 2.189669 3.129365 3.047456 6 7 8 9 10 6 O 0.000000 7 O 4.472864 0.000000 8 C 4.536383 5.121056 0.000000 9 C 3.124346 4.553063 1.516396 0.000000 10 C 4.649517 3.080486 2.391561 2.588201 0.000000 11 C 5.157405 4.525555 1.318831 2.389670 1.517879 12 H 5.534301 2.982100 3.318860 3.666956 1.079193 13 H 2.986757 5.435020 2.176082 1.080043 3.667747 14 C 4.468104 3.393417 2.849624 2.539261 1.551496 15 H 4.495522 2.785535 3.852036 3.308977 2.178376 16 H 5.468137 4.240603 3.193474 3.235744 2.151574 17 C 3.543935 4.244946 2.481654 1.551977 2.536384 18 H 2.959550 4.150307 3.429208 2.176497 3.262420 19 H 4.346303 5.247569 2.759826 2.157853 3.280022 20 H 5.183825 6.174205 1.071088 2.262035 3.415666 21 H 6.196881 5.208043 2.115386 3.413159 2.264317 22 H 2.782616 4.326775 2.723699 2.165206 3.272223 23 H 4.251773 2.812657 3.321656 3.309792 2.174457 11 12 13 14 15 11 C 0.000000 12 H 2.180377 0.000000 13 H 3.315569 4.746116 0.000000 14 C 2.465696 2.184753 3.490761 0.000000 15 H 3.420074 2.504873 4.202586 1.082120 0.000000 16 H 2.693230 2.498770 4.116714 1.081334 1.742292 17 C 2.868314 3.487372 2.187399 1.558716 2.197856 18 H 3.845454 4.149631 2.529957 2.193906 2.342168 19 H 3.279847 4.166174 2.482140 2.184737 2.888665 20 H 2.116785 4.267479 2.486953 3.834967 4.867330 21 H 1.071027 2.494649 4.262463 3.287693 4.205772 22 H 3.232629 4.135709 2.466628 3.967821 4.467165 23 H 2.797345 2.455561 4.179317 3.464060 3.739549 16 17 18 19 20 16 H 0.000000 17 C 2.182507 0.000000 18 H 2.921178 1.083308 0.000000 19 H 2.309929 1.081152 1.741351 0.000000 20 H 4.027948 3.305756 4.230102 3.324339 0.000000 21 H 3.255464 3.859916 4.868756 4.132615 2.525464 22 H 4.861780 3.463879 3.732425 4.285820 3.289067 23 H 4.286718 3.951875 4.360534 4.898515 4.185085 21 22 23 21 H 0.000000 22 H 4.075908 0.000000 23 H 3.370767 2.369012 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.369132 1.188127 -0.205134 2 6 0 0.089140 0.730838 -0.882887 3 6 0 0.144498 -0.803688 -0.816742 4 6 0 1.485263 -1.115777 -0.183075 5 8 0 2.118549 0.074618 0.132583 6 8 0 1.975082 -2.173252 0.055872 7 8 0 1.729526 2.292863 0.050489 8 6 0 -2.299777 -0.801407 -0.594042 9 6 0 -1.032419 -1.326811 0.051877 10 6 0 -1.163972 1.251591 -0.130671 11 6 0 -2.363726 0.512054 -0.694259 12 1 0 -1.238492 2.322904 -0.237406 13 1 0 -1.002337 -2.405446 0.098086 14 6 0 -1.046309 0.847876 1.362751 15 1 0 -0.200057 1.342979 1.820697 16 1 0 -1.934526 1.188045 1.877183 17 6 0 -0.923279 -0.702375 1.468494 18 1 0 0.015029 -0.986767 1.929206 19 1 0 -1.715384 -1.101928 2.086408 20 1 0 -3.065696 -1.471125 -0.928816 21 1 0 -3.188286 1.043822 -1.123706 22 1 0 0.101660 -1.267708 -1.791622 23 1 0 0.091538 1.098827 -1.899463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2792545 0.9295518 0.6862336 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.3321489204 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001130 0.000496 0.003016 Ang= -0.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=46075041. 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(RHF) = -605.718607489 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0018 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 0.000146716 -0.000416351 0.000359256 2 6 0.001008967 0.001089731 -0.000384633 3 6 -0.000667566 0.000277665 0.000450335 4 6 0.000435408 -0.000107018 -0.000367160 5 8 -0.000078399 0.000184729 0.000499638 6 8 -0.000740471 -0.000002711 0.000126535 7 8 0.000604465 -0.000594404 -0.000421548 8 6 0.000528611 0.000283766 0.000342054 9 6 0.000378370 -0.000622618 -0.000429629 10 6 0.000694248 -0.000574312 0.000514861 11 6 -0.000879497 0.000183359 -0.001443813 12 1 -0.000321727 -0.000109531 0.000083444 13 1 0.000010791 0.000386229 -0.000008636 14 6 -0.000248197 -0.000209596 0.001040517 15 1 0.000154827 0.000423962 -0.000439301 16 1 -0.000037094 0.000122055 0.000220312 17 6 -0.000168211 0.000355769 -0.000364495 18 1 0.000161533 0.000175867 -0.000196205 19 1 -0.000148688 -0.000301797 0.000106806 20 1 -0.000151138 -0.000167839 0.000123270 21 1 -0.000218355 -0.000038303 0.000306552 22 1 -0.000177100 0.000374341 -0.000324865 23 1 -0.000287492 -0.000712993 0.000206706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443813 RMS 0.000453647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000820992 RMS 0.000218240 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.41D-04 DEPred=-2.29D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.69D-02 DXNew= 2.1082D+00 2.9058D-01 Trust test= 1.05D+00 RLast= 9.69D-02 DXMaxT set to 1.25D+00 ITU= 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00443 0.00461 0.00599 0.00772 0.01101 Eigenvalues --- 0.01307 0.01561 0.02156 0.02891 0.03416 Eigenvalues --- 0.03736 0.04433 0.04502 0.04860 0.04906 Eigenvalues --- 0.05217 0.05298 0.05375 0.05560 0.06026 Eigenvalues --- 0.06421 0.07158 0.07681 0.07826 0.07872 Eigenvalues --- 0.08079 0.08804 0.08895 0.10170 0.10748 Eigenvalues --- 0.12246 0.15871 0.16043 0.16254 0.18647 Eigenvalues --- 0.19527 0.23707 0.24971 0.25585 0.26383 Eigenvalues --- 0.27010 0.27586 0.28684 0.29356 0.30269 Eigenvalues --- 0.31401 0.31474 0.31535 0.31563 0.31581 Eigenvalues --- 0.31756 0.33145 0.33614 0.37008 0.37185 Eigenvalues --- 0.37247 0.37286 0.39342 0.48514 0.51262 Eigenvalues --- 0.55740 1.20044 1.20329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.97758487D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05909 -0.05595 -0.00314 Iteration 1 RMS(Cart)= 0.00739439 RMS(Int)= 0.00006401 Iteration 2 RMS(Cart)= 0.00006564 RMS(Int)= 0.00002627 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87017 -0.00076 0.00004 -0.00154 -0.00151 2.86866 R2 2.61547 -0.00035 0.00001 -0.00096 -0.00095 2.61452 R3 2.24843 -0.00081 -0.00001 -0.00046 -0.00047 2.24796 R4 2.90441 -0.00082 -0.00012 -0.00206 -0.00221 2.90220 R5 2.93200 0.00025 -0.00041 0.00146 0.00106 2.93306 R6 2.04304 0.00029 0.00008 0.00050 0.00058 2.04362 R7 2.86378 -0.00014 0.00011 0.00035 0.00047 2.86426 R8 2.93565 -0.00024 -0.00010 0.00064 0.00053 2.93617 R9 2.04190 -0.00009 0.00008 0.00009 0.00018 2.04208 R10 2.61693 -0.00035 0.00005 -0.00032 -0.00026 2.61667 R11 2.24812 -0.00073 -0.00001 -0.00043 -0.00043 2.24769 R12 2.86557 0.00017 -0.00022 -0.00034 -0.00057 2.86500 R13 2.49223 0.00059 -0.00055 -0.00160 -0.00212 2.49011 R14 2.02406 0.00012 -0.00004 0.00004 0.00000 2.02407 R15 2.04099 -0.00008 0.00002 -0.00012 -0.00010 2.04088 R16 2.93281 0.00010 0.00011 -0.00038 -0.00028 2.93253 R17 2.86838 -0.00054 -0.00014 -0.00229 -0.00239 2.86598 R18 2.03938 0.00029 -0.00009 0.00048 0.00039 2.03977 R19 2.93190 0.00049 0.00016 0.00145 0.00161 2.93351 R20 2.02395 0.00021 0.00000 0.00035 0.00035 2.02430 R21 2.04491 0.00045 0.00007 0.00139 0.00146 2.04637 R22 2.04343 0.00017 0.00003 0.00080 0.00084 2.04426 R23 2.94555 -0.00006 0.00011 0.00018 0.00028 2.94582 R24 2.04716 0.00026 0.00001 0.00064 0.00065 2.04780 R25 2.04308 0.00016 -0.00005 0.00023 0.00017 2.04325 A1 1.89967 0.00042 0.00006 0.00094 0.00092 1.90059 A2 2.25323 -0.00025 0.00021 -0.00049 -0.00027 2.25296 A3 2.13007 -0.00017 -0.00022 -0.00032 -0.00053 2.12954 A4 1.82456 -0.00013 0.00005 0.00049 0.00051 1.82507 A5 1.94255 -0.00008 0.00069 0.00124 0.00196 1.94451 A6 1.89151 0.00023 0.00001 0.00365 0.00366 1.89517 A7 1.92126 0.00025 0.00000 -0.00096 -0.00096 1.92030 A8 1.96084 -0.00007 0.00021 0.00180 0.00200 1.96283 A9 1.92135 -0.00020 -0.00089 -0.00572 -0.00661 1.91474 A10 1.82914 0.00011 -0.00003 0.00010 0.00006 1.82920 A11 1.91027 0.00002 0.00006 0.00062 0.00066 1.91093 A12 1.96980 -0.00015 -0.00002 -0.00027 -0.00029 1.96952 A13 1.94671 -0.00012 0.00009 -0.00133 -0.00123 1.94549 A14 1.90064 -0.00004 0.00001 -0.00096 -0.00095 1.89969 A15 1.90692 0.00016 -0.00010 0.00169 0.00160 1.90852 A16 1.89956 -0.00002 0.00007 -0.00023 -0.00021 1.89936 A17 2.25404 0.00014 0.00022 0.00092 0.00113 2.25518 A18 2.12943 -0.00012 -0.00022 -0.00081 -0.00104 2.12838 A19 1.96963 -0.00037 -0.00010 -0.00032 -0.00047 1.96915 A20 2.00200 -0.00003 0.00009 0.00094 0.00106 2.00306 A21 2.11080 0.00023 0.00003 0.00068 0.00069 2.11149 A22 2.17038 -0.00019 -0.00012 -0.00163 -0.00176 2.16862 A23 1.85286 0.00001 -0.00001 0.00325 0.00322 1.85607 A24 1.91678 0.00003 -0.00002 -0.00089 -0.00092 1.91586 A25 1.89823 -0.00020 -0.00021 -0.00252 -0.00272 1.89551 A26 1.96875 0.00015 0.00030 0.00288 0.00319 1.97194 A27 1.88407 0.00005 0.00007 -0.00103 -0.00096 1.88311 A28 1.93994 -0.00006 -0.00014 -0.00165 -0.00181 1.93813 A29 1.87009 -0.00014 0.00030 -0.00272 -0.00243 1.86766 A30 1.91878 0.00020 -0.00012 0.00023 0.00011 1.91889 A31 1.89450 -0.00021 -0.00036 0.00038 0.00001 1.89452 A32 1.97399 -0.00023 0.00030 -0.00093 -0.00065 1.97334 A33 1.86562 0.00047 -0.00002 0.00449 0.00449 1.87011 A34 1.93772 -0.00008 -0.00010 -0.00136 -0.00147 1.93625 A35 2.00280 -0.00016 0.00014 -0.00104 -0.00099 2.00182 A36 2.16794 0.00015 -0.00010 0.00038 0.00009 2.16803 A37 2.11238 0.00001 -0.00003 0.00030 0.00007 2.11245 A38 1.92581 0.00005 0.00015 -0.00109 -0.00094 1.92487 A39 1.88997 0.00020 -0.00003 0.00312 0.00308 1.89305 A40 1.90719 -0.00035 -0.00005 -0.00103 -0.00108 1.90611 A41 1.87246 0.00002 -0.00008 0.00047 0.00039 1.87285 A42 1.94401 -0.00005 -0.00002 -0.00270 -0.00273 1.94128 A43 1.92350 0.00014 0.00003 0.00143 0.00147 1.92497 A44 1.90995 0.00027 -0.00005 -0.00016 -0.00022 1.90973 A45 1.92141 -0.00024 0.00005 -0.00021 -0.00016 1.92125 A46 1.89808 -0.00004 0.00006 0.00027 0.00034 1.89841 A47 1.93726 0.00005 -0.00011 0.00022 0.00012 1.93737 A48 1.92677 -0.00021 0.00008 -0.00130 -0.00122 1.92555 A49 1.86973 0.00016 -0.00002 0.00120 0.00118 1.87091 D1 0.06177 -0.00017 -0.00050 -0.01660 -0.01711 0.04465 D2 2.13528 0.00001 -0.00012 -0.01682 -0.01695 2.11834 D3 -2.03270 -0.00013 -0.00078 -0.02075 -0.02152 -2.05422 D4 -3.05765 -0.00026 -0.00167 -0.02327 -0.02494 -3.08260 D5 -0.98414 -0.00008 -0.00128 -0.02349 -0.02478 -1.00891 D6 1.13107 -0.00023 -0.00194 -0.02741 -0.02935 1.10171 D7 -0.04243 0.00022 0.00021 0.01977 0.01999 -0.02245 D8 3.07886 0.00030 0.00129 0.02587 0.02715 3.10601 D9 -0.05713 0.00008 0.00059 0.00812 0.00870 -0.04843 D10 2.03268 0.00001 0.00070 0.00692 0.00763 2.04031 D11 -2.12287 0.00014 0.00061 0.00935 0.00996 -2.11291 D12 -2.14503 0.00012 -0.00026 0.00686 0.00658 -2.13845 D13 -0.05522 0.00006 -0.00015 0.00567 0.00551 -0.04970 D14 2.07242 0.00018 -0.00024 0.00809 0.00784 2.08026 D15 1.99024 0.00025 0.00073 0.01366 0.01439 2.00463 D16 -2.20313 0.00018 0.00085 0.01247 0.01332 -2.18981 D17 -0.07550 0.00030 0.00076 0.01489 0.01565 -0.05985 D18 -2.93530 -0.00021 -0.00004 -0.00742 -0.00745 -2.94275 D19 1.19625 0.00005 -0.00051 -0.00469 -0.00519 1.19107 D20 -0.92635 0.00016 -0.00008 -0.00339 -0.00346 -0.92981 D21 -0.92066 -0.00026 0.00044 -0.00667 -0.00625 -0.92691 D22 -3.07229 -0.00001 -0.00004 -0.00393 -0.00399 -3.07628 D23 1.08829 0.00010 0.00039 -0.00264 -0.00225 1.08603 D24 1.25022 -0.00031 0.00008 -0.00901 -0.00893 1.24129 D25 -0.90141 -0.00006 -0.00040 -0.00627 -0.00666 -0.90807 D26 -3.02402 0.00005 0.00004 -0.00498 -0.00493 -3.02895 D27 0.03561 0.00005 -0.00049 0.00279 0.00230 0.03791 D28 -3.12457 -0.00005 0.00127 -0.00517 -0.00389 -3.12846 D29 -2.02966 0.00002 -0.00059 0.00268 0.00210 -2.02755 D30 1.09335 -0.00008 0.00118 -0.00528 -0.00409 1.08926 D31 2.14765 -0.00008 -0.00053 0.00204 0.00151 2.14916 D32 -1.01253 -0.00018 0.00124 -0.00591 -0.00468 -1.01721 D33 1.00299 -0.00011 -0.00008 -0.00645 -0.00654 0.99646 D34 3.13635 0.00009 0.00026 -0.00151 -0.00125 3.13511 D35 -1.02038 -0.00008 -0.00006 -0.00570 -0.00576 -1.02614 D36 3.01901 -0.00003 -0.00003 -0.00672 -0.00677 3.01224 D37 -1.13081 0.00018 0.00031 -0.00178 -0.00148 -1.13230 D38 0.99564 0.00000 -0.00001 -0.00597 -0.00599 0.98965 D39 -1.16197 -0.00005 -0.00003 -0.00764 -0.00768 -1.16965 D40 0.97138 0.00016 0.00031 -0.00270 -0.00239 0.96900 D41 3.09784 -0.00002 -0.00001 -0.00689 -0.00690 3.09094 D42 0.00353 -0.00017 0.00019 -0.01425 -0.01405 -0.01052 D43 -3.12106 -0.00008 -0.00144 -0.00699 -0.00843 -3.12949 D44 -1.01894 0.00018 -0.00010 0.00977 0.00968 -1.00926 D45 -3.11892 0.00005 -0.00024 0.00706 0.00682 -3.11209 D46 1.01398 -0.00001 -0.00031 0.00799 0.00769 1.02167 D47 2.12628 0.00011 -0.00028 0.01335 0.01308 2.13936 D48 0.02630 -0.00002 -0.00042 0.01065 0.01023 0.03652 D49 -2.12399 -0.00008 -0.00049 0.01158 0.01110 -2.11290 D50 -0.01115 -0.00028 0.00048 -0.01180 -0.01131 -0.02246 D51 -3.14081 -0.00002 -0.00036 0.02218 0.02182 -3.11899 D52 3.12668 -0.00021 0.00067 -0.01551 -0.01484 3.11184 D53 -0.00297 0.00006 -0.00017 0.01846 0.01829 0.01532 D54 1.08104 0.00012 -0.00015 0.00185 0.00169 1.08273 D55 -1.05260 0.00004 -0.00001 0.00182 0.00180 -1.05080 D56 -3.09613 0.00001 -0.00005 0.00034 0.00028 -3.09585 D57 -0.92212 0.00018 -0.00007 -0.00012 -0.00019 -0.92231 D58 -3.05576 0.00010 0.00007 -0.00016 -0.00008 -3.05584 D59 1.18390 0.00006 0.00003 -0.00164 -0.00160 1.18229 D60 -3.08984 -0.00001 -0.00041 -0.00195 -0.00236 -3.09220 D61 1.05970 -0.00009 -0.00027 -0.00199 -0.00225 1.05745 D62 -0.98382 -0.00012 -0.00030 -0.00347 -0.00377 -0.98760 D63 1.01203 0.00006 -0.00055 0.01030 0.00975 1.02177 D64 -2.14109 -0.00019 0.00027 -0.02249 -0.02222 -2.16331 D65 3.12920 0.00007 -0.00031 0.00814 0.00782 3.13703 D66 -0.02391 -0.00019 0.00050 -0.02465 -0.02415 -0.04806 D67 -1.01614 0.00015 -0.00026 0.00898 0.00871 -1.00743 D68 2.11393 -0.00011 0.00055 -0.02381 -0.02326 2.09067 D69 1.12481 -0.00011 -0.00044 -0.00570 -0.00613 1.11868 D70 -3.11382 0.00006 -0.00047 -0.00392 -0.00439 -3.11821 D71 -1.01831 0.00014 -0.00048 -0.00092 -0.00140 -1.01971 D72 3.13667 -0.00014 -0.00028 -0.00637 -0.00664 3.13003 D73 -1.10196 0.00003 -0.00031 -0.00459 -0.00489 -1.10685 D74 0.99355 0.00011 -0.00032 -0.00160 -0.00190 0.99165 D75 -0.98616 -0.00017 0.00002 -0.00538 -0.00537 -0.99152 D76 1.05840 0.00000 -0.00002 -0.00360 -0.00362 1.05478 D77 -3.12927 0.00008 -0.00003 -0.00061 -0.00063 -3.12990 D78 -0.04999 0.00000 0.00031 0.00018 0.00050 -0.04949 D79 2.07414 -0.00009 0.00026 -0.00005 0.00022 2.07436 D80 -2.13845 0.00001 0.00022 0.00075 0.00097 -2.13748 D81 -2.18221 0.00020 0.00016 0.00403 0.00420 -2.17801 D82 -0.05808 0.00011 0.00012 0.00380 0.00392 -0.05416 D83 2.01251 0.00021 0.00008 0.00460 0.00468 2.01719 D84 2.02481 0.00011 0.00026 0.00424 0.00450 2.02930 D85 -2.13425 0.00002 0.00021 0.00401 0.00422 -2.13003 D86 -0.06366 0.00012 0.00017 0.00481 0.00497 -0.05869 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.054285 0.001800 NO RMS Displacement 0.007390 0.001200 NO Predicted change in Energy=-5.190367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453723 -1.741127 -1.880728 2 6 0 -1.412270 -3.238647 -1.635511 3 6 0 0.082805 -3.569600 -1.517865 4 6 0 0.791863 -2.254559 -1.773301 5 8 0 -0.157468 -1.264377 -1.962126 6 8 0 1.957948 -2.021377 -1.797800 7 8 0 -2.397082 -1.023629 -1.982447 8 6 0 -0.517657 -5.313189 0.106291 9 6 0 0.383436 -4.110268 -0.092574 10 6 0 -2.145656 -3.618150 -0.321296 11 6 0 -1.805276 -5.066179 -0.025542 12 1 0 -3.205894 -3.446374 -0.428507 13 1 0 1.432830 -4.350694 -0.006882 14 6 0 -1.559555 -2.764722 0.835391 15 1 0 -1.764615 -1.714619 0.668405 16 1 0 -2.055020 -3.047153 1.754624 17 6 0 -0.027298 -3.030370 0.943423 18 1 0 0.537346 -2.120672 0.776318 19 1 0 0.223517 -3.384924 1.933610 20 1 0 -0.109324 -6.275010 0.341657 21 1 0 -2.575547 -5.799510 0.102542 22 1 0 0.411651 -4.291699 -2.251469 23 1 0 -1.881412 -3.738029 -2.472192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518031 0.000000 3 C 2.415761 1.535780 0.000000 4 C 2.306037 2.417771 1.515699 0.000000 5 O 1.383543 2.361980 2.359905 1.384682 0.000000 6 O 3.424166 3.586984 2.447758 1.189424 2.252784 7 O 1.189570 2.448781 3.584361 3.424661 2.252608 8 C 4.193339 2.852706 2.457345 3.821378 4.560808 9 C 3.490770 2.522883 1.553755 2.536791 3.447738 10 C 2.536497 1.552108 2.529856 3.549185 3.490768 11 C 3.823778 2.467048 2.834012 4.207730 4.573765 12 H 2.843751 2.171888 3.466617 4.383030 4.050432 13 H 4.318949 3.461744 2.171576 2.815111 3.984643 14 C 2.904522 2.520249 2.980434 3.548902 3.470301 15 H 2.568158 2.784752 3.410820 3.576177 3.115339 16 H 3.909354 3.455838 3.943657 4.602086 4.537976 17 C 3.416528 2.934694 2.522069 2.941682 3.402630 18 H 3.341901 3.296634 2.751231 2.565786 2.952132 19 H 4.479327 3.928845 3.459275 3.916877 4.451812 20 H 5.225179 3.850502 3.288462 4.631329 5.515086 21 H 4.654281 3.306367 3.829498 5.236880 5.538718 22 H 3.181585 2.194313 1.080621 2.126769 3.093912 23 H 2.126115 1.081439 2.190265 3.136165 3.057958 6 7 8 9 10 6 O 0.000000 7 O 4.471676 0.000000 8 C 4.537644 5.127904 0.000000 9 C 3.122555 4.564016 1.516092 0.000000 10 C 4.644278 3.090984 2.388801 2.586658 0.000000 11 C 5.154956 4.530113 1.317709 2.389292 1.516613 12 H 5.529091 2.989750 3.316267 3.665637 1.079401 13 H 2.984770 5.444304 2.177982 1.079989 3.666202 14 C 4.456354 3.416588 2.848126 2.539060 1.552346 15 H 4.475907 2.811495 3.849751 3.306410 2.179021 16 H 5.456725 4.263491 3.196155 3.238583 2.154924 17 C 3.531795 4.266568 2.480425 1.551828 2.536226 18 H 2.941777 4.174345 3.428430 2.176500 3.262774 19 H 4.334851 5.270556 2.758013 2.158035 3.279020 20 H 5.190789 6.181610 1.071089 2.262184 3.412486 21 H 6.199853 5.214219 2.114577 3.412799 2.263355 22 H 2.784100 4.317596 2.732415 2.166689 3.273996 23 H 4.259388 2.806017 3.315047 3.306158 2.170380 11 12 13 14 15 11 C 0.000000 12 H 2.178963 0.000000 13 H 3.316263 4.744821 0.000000 14 C 2.469471 2.184610 3.489856 0.000000 15 H 3.422889 2.505889 4.198638 1.082890 0.000000 16 H 2.703300 2.499990 4.119129 1.081777 1.743517 17 C 2.871344 3.486937 2.185934 1.558862 2.196612 18 H 3.847970 4.149812 2.527507 2.194376 2.339989 19 H 3.283427 4.164640 2.482068 2.184051 2.888482 20 H 2.114796 4.264162 2.490524 3.830021 4.862501 21 H 1.071214 2.493311 4.263582 3.283176 4.202874 22 H 3.235635 4.138164 2.466669 3.968125 4.461293 23 H 2.784937 2.452746 4.175801 3.462806 3.737804 16 17 18 19 20 16 H 0.000000 17 C 2.184030 0.000000 18 H 2.921611 1.083650 0.000000 19 H 2.310380 1.081243 1.742455 0.000000 20 H 4.025080 3.300991 4.226776 3.316276 0.000000 21 H 3.252045 3.856008 4.865998 4.125263 2.523001 22 H 4.866430 3.462797 3.727821 4.286318 3.305940 23 H 4.286423 3.950310 4.361084 4.895559 4.182621 21 22 23 21 H 0.000000 22 H 4.091236 0.000000 23 H 3.370576 2.369263 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.377449 1.182602 -0.199891 2 6 0 0.093027 0.738025 -0.875930 3 6 0 0.140032 -0.796149 -0.823784 4 6 0 1.476425 -1.121273 -0.186845 5 8 0 2.112929 0.062737 0.145310 6 8 0 1.959006 -2.182684 0.048210 7 8 0 1.754601 2.284314 0.043139 8 6 0 -2.307071 -0.779045 -0.600322 9 6 0 -1.042582 -1.322063 0.035865 10 6 0 -1.156547 1.257622 -0.115915 11 6 0 -2.358721 0.534453 -0.692040 12 1 0 -1.224144 2.330885 -0.208880 13 1 0 -1.017672 -2.401218 0.070207 14 6 0 -1.039293 0.836077 1.373491 15 1 0 -0.185182 1.317056 1.833713 16 1 0 -1.922015 1.178244 1.896908 17 6 0 -0.927248 -0.716348 1.459936 18 1 0 0.009931 -1.013340 1.915774 19 1 0 -1.722268 -1.116681 2.073746 20 1 0 -3.083403 -1.437606 -0.933246 21 1 0 -3.188404 1.077901 -1.096750 22 1 0 0.100485 -1.250638 -1.803385 23 1 0 0.087566 1.117052 -1.888757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2797181 0.9293463 0.6862723 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4261441808 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003454 -0.000221 0.003228 Ang= -0.54 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=46075041. 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(RHF) = -605.718637485 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0018 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 -0.000284504 -0.000544328 -0.000690836 2 6 0.000159706 0.000469647 -0.000199450 3 6 -0.000072221 -0.000246727 0.000033133 4 6 0.000131384 0.000245612 0.000731620 5 8 0.000052511 -0.000083720 0.000159816 6 8 -0.000209191 -0.000251386 -0.000133283 7 8 0.000106727 -0.000166738 0.000211915 8 6 0.002177777 -0.000675939 -0.000427443 9 6 0.000608423 0.000072383 -0.000631615 10 6 0.000071634 0.000417016 -0.000237329 11 6 -0.002165485 0.001012235 0.002005482 12 1 -0.000208191 -0.000092555 -0.000116062 13 1 -0.000059956 -0.000003642 0.000025547 14 6 0.000060539 -0.000055914 0.000517452 15 1 -0.000033151 -0.000056512 -0.000320385 16 1 0.000091733 0.000034696 -0.000192750 17 6 -0.000397338 0.000422208 0.000217664 18 1 0.000009108 -0.000116034 0.000021838 19 1 0.000020426 -0.000221671 0.000037940 20 1 0.000078261 -0.000151782 -0.000046474 21 1 -0.000065043 -0.000165308 -0.000837491 22 1 -0.000213634 0.000219060 -0.000174723 23 1 0.000140486 -0.000060599 0.000045433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177777 RMS 0.000539092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979584 RMS 0.000219957 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.00D-05 DEPred=-5.19D-05 R= 5.78D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.1082D+00 3.0466D-01 Trust test= 5.78D-01 RLast= 1.02D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00313 0.00447 0.00552 0.00769 0.01196 Eigenvalues --- 0.01521 0.02070 0.02183 0.02798 0.03382 Eigenvalues --- 0.03629 0.04437 0.04550 0.04849 0.04905 Eigenvalues --- 0.05196 0.05311 0.05390 0.05576 0.06071 Eigenvalues --- 0.06368 0.07244 0.07686 0.07835 0.07888 Eigenvalues --- 0.08097 0.08820 0.09187 0.10137 0.10769 Eigenvalues --- 0.12329 0.15869 0.16058 0.16349 0.18685 Eigenvalues --- 0.19602 0.23804 0.24989 0.25603 0.26365 Eigenvalues --- 0.27235 0.27656 0.28701 0.29433 0.30250 Eigenvalues --- 0.31382 0.31463 0.31538 0.31578 0.31610 Eigenvalues --- 0.31783 0.33245 0.34448 0.37020 0.37187 Eigenvalues --- 0.37259 0.37324 0.39374 0.48420 0.51314 Eigenvalues --- 0.60317 1.20048 1.20368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.90085471D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67430 0.57745 -0.17946 -0.07229 Iteration 1 RMS(Cart)= 0.00868634 RMS(Int)= 0.00005978 Iteration 2 RMS(Cart)= 0.00006448 RMS(Int)= 0.00002503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86866 -0.00062 0.00095 -0.00203 -0.00110 2.86756 R2 2.61452 0.00007 0.00030 -0.00091 -0.00061 2.61391 R3 2.24796 -0.00020 0.00018 -0.00034 -0.00016 2.24780 R4 2.90220 -0.00003 0.00041 -0.00160 -0.00122 2.90098 R5 2.93306 0.00019 -0.00247 0.00311 0.00063 2.93369 R6 2.04362 -0.00007 0.00005 0.00008 0.00013 2.04375 R7 2.86426 -0.00025 0.00048 0.00001 0.00051 2.86476 R8 2.93617 -0.00017 -0.00037 0.00065 0.00028 2.93645 R9 2.04208 -0.00009 0.00033 -0.00003 0.00031 2.04238 R10 2.61667 -0.00006 0.00034 -0.00025 0.00011 2.61678 R11 2.24769 -0.00025 0.00017 -0.00036 -0.00019 2.24749 R12 2.86500 -0.00003 -0.00103 -0.00060 -0.00163 2.86337 R13 2.49011 0.00198 -0.00136 0.00396 0.00262 2.49273 R14 2.02407 0.00016 -0.00020 0.00026 0.00007 2.02413 R15 2.04088 -0.00006 0.00011 -0.00031 -0.00020 2.04069 R16 2.93253 0.00041 0.00042 0.00061 0.00102 2.93355 R17 2.86598 -0.00013 0.00024 -0.00189 -0.00163 2.86435 R18 2.03977 0.00020 -0.00065 0.00064 0.00000 2.03977 R19 2.93351 0.00004 0.00000 0.00042 0.00042 2.93393 R20 2.02430 0.00006 -0.00014 0.00031 0.00017 2.02447 R21 2.04637 0.00000 -0.00025 0.00084 0.00059 2.04696 R22 2.04426 -0.00021 -0.00017 0.00024 0.00007 2.04434 R23 2.94582 0.00015 0.00056 0.00058 0.00113 2.94695 R24 2.04780 -0.00010 -0.00025 0.00010 -0.00015 2.04765 R25 2.04325 0.00011 -0.00039 0.00023 -0.00015 2.04310 A1 1.90059 0.00000 -0.00006 0.00032 0.00008 1.90068 A2 2.25296 -0.00011 0.00103 -0.00090 0.00012 2.25308 A3 2.12954 0.00010 -0.00083 0.00061 -0.00022 2.12932 A4 1.82507 0.00010 0.00019 0.00075 0.00087 1.82593 A5 1.94451 -0.00022 0.00210 -0.00151 0.00063 1.94515 A6 1.89517 -0.00002 -0.00108 0.00327 0.00220 1.89737 A7 1.92030 0.00006 0.00029 -0.00041 -0.00013 1.92017 A8 1.96283 -0.00010 0.00090 0.00200 0.00289 1.96572 A9 1.91474 0.00016 -0.00219 -0.00382 -0.00601 1.90873 A10 1.82920 -0.00002 -0.00028 0.00020 -0.00011 1.82909 A11 1.91093 0.00027 0.00014 0.00110 0.00122 1.91215 A12 1.96952 -0.00014 0.00054 -0.00051 0.00004 1.96955 A13 1.94549 -0.00030 0.00071 -0.00249 -0.00174 1.94375 A14 1.89969 0.00012 0.00003 -0.00033 -0.00030 1.89939 A15 1.90852 0.00006 -0.00106 0.00184 0.00077 1.90929 A16 1.89936 -0.00005 0.00043 -0.00073 -0.00041 1.89895 A17 2.25518 -0.00017 0.00059 0.00035 0.00090 2.25608 A18 2.12838 0.00022 -0.00074 0.00037 -0.00042 2.12797 A19 1.96915 -0.00003 -0.00005 0.00030 0.00015 1.96931 A20 2.00306 -0.00033 0.00004 0.00000 0.00005 2.00310 A21 2.11149 0.00015 -0.00029 0.00046 0.00016 2.11165 A22 2.16862 0.00018 0.00027 -0.00049 -0.00023 2.16839 A23 1.85607 0.00012 -0.00124 0.00061 -0.00066 1.85541 A24 1.91586 0.00007 0.00028 -0.00058 -0.00029 1.91557 A25 1.89551 -0.00021 0.00002 -0.00074 -0.00071 1.89480 A26 1.97194 -0.00013 0.00006 0.00182 0.00190 1.97384 A27 1.88311 -0.00002 0.00071 -0.00052 0.00019 1.88330 A28 1.93813 0.00015 0.00012 -0.00062 -0.00051 1.93762 A29 1.86766 0.00011 0.00197 -0.00176 0.00021 1.86787 A30 1.91889 0.00002 -0.00078 -0.00061 -0.00139 1.91750 A31 1.89452 -0.00012 -0.00135 0.00204 0.00069 1.89520 A32 1.97334 -0.00013 0.00177 -0.00112 0.00065 1.97400 A33 1.87011 -0.00005 -0.00172 0.00148 -0.00024 1.86987 A34 1.93625 0.00016 0.00005 0.00009 0.00013 1.93638 A35 2.00182 -0.00006 0.00097 -0.00079 0.00013 2.00194 A36 2.16803 0.00012 -0.00042 0.00122 0.00071 2.16873 A37 2.11245 -0.00004 -0.00021 0.00030 -0.00001 2.11245 A38 1.92487 -0.00016 0.00136 -0.00133 0.00004 1.92491 A39 1.89305 -0.00005 -0.00147 0.00248 0.00101 1.89406 A40 1.90611 0.00009 0.00036 -0.00096 -0.00061 1.90550 A41 1.87285 0.00009 -0.00075 0.00063 -0.00012 1.87273 A42 1.94128 -0.00004 0.00094 -0.00165 -0.00072 1.94056 A43 1.92497 0.00007 -0.00052 0.00098 0.00047 1.92543 A44 1.90973 0.00012 -0.00029 0.00107 0.00077 1.91050 A45 1.92125 -0.00010 0.00041 -0.00093 -0.00052 1.92073 A46 1.89841 -0.00009 0.00039 0.00030 0.00071 1.89912 A47 1.93737 -0.00010 -0.00064 -0.00007 -0.00071 1.93667 A48 1.92555 0.00012 0.00085 -0.00109 -0.00023 1.92532 A49 1.87091 0.00005 -0.00070 0.00069 -0.00002 1.87089 D1 0.04465 -0.00019 0.00078 -0.02069 -0.01992 0.02473 D2 2.11834 -0.00017 0.00228 -0.02152 -0.01924 2.09909 D3 -2.05422 -0.00012 0.00017 -0.02505 -0.02487 -2.07909 D4 -3.08260 0.00005 0.00381 -0.02278 -0.01897 -3.10157 D5 -1.00891 0.00007 0.00532 -0.02360 -0.01829 -1.02720 D6 1.10171 0.00012 0.00321 -0.02714 -0.02391 1.07780 D7 -0.02245 0.00014 -0.00130 0.02182 0.02051 -0.00194 D8 3.10601 -0.00008 -0.00406 0.02371 0.01964 3.12566 D9 -0.04843 0.00016 -0.00002 0.01250 0.01248 -0.03595 D10 2.04031 -0.00007 0.00073 0.01025 0.01099 2.05131 D11 -2.11291 0.00010 -0.00017 0.01305 0.01289 -2.10002 D12 -2.13845 0.00033 -0.00275 0.01407 0.01131 -2.12714 D13 -0.04970 0.00010 -0.00200 0.01181 0.00982 -0.03989 D14 2.08026 0.00027 -0.00289 0.01461 0.01171 2.09197 D15 2.00463 0.00015 -0.00076 0.01789 0.01713 2.02176 D16 -2.18981 -0.00008 -0.00001 0.01563 0.01564 -2.17417 D17 -0.05985 0.00009 -0.00091 0.01843 0.01753 -0.04232 D18 -2.94275 -0.00010 0.00196 -0.00909 -0.00711 -2.94986 D19 1.19107 -0.00003 -0.00099 -0.00624 -0.00720 1.18386 D20 -0.92981 -0.00016 0.00030 -0.00726 -0.00694 -0.93675 D21 -0.92691 -0.00007 0.00358 -0.00932 -0.00575 -0.93266 D22 -3.07628 0.00001 0.00064 -0.00647 -0.00584 -3.08212 D23 1.08603 -0.00013 0.00193 -0.00749 -0.00558 1.08045 D24 1.24129 -0.00004 0.00338 -0.00969 -0.00630 1.23500 D25 -0.90807 0.00003 0.00044 -0.00684 -0.00639 -0.91446 D26 -3.02895 -0.00010 0.00172 -0.00786 -0.00612 -3.03507 D27 0.03791 -0.00009 -0.00071 -0.00066 -0.00138 0.03654 D28 -3.12846 0.00012 0.00318 -0.00097 0.00221 -3.12625 D29 -2.02755 -0.00024 -0.00108 -0.00081 -0.00188 -2.02943 D30 1.08926 -0.00003 0.00282 -0.00112 0.00171 1.09097 D31 2.14916 -0.00021 -0.00022 -0.00132 -0.00155 2.14762 D32 -1.01721 0.00001 0.00367 -0.00163 0.00204 -1.01517 D33 0.99646 0.00007 0.00160 -0.00744 -0.00584 0.99062 D34 3.13511 0.00003 0.00108 -0.00520 -0.00412 3.13099 D35 -1.02614 0.00013 0.00141 -0.00679 -0.00537 -1.03151 D36 3.01224 0.00003 0.00175 -0.00797 -0.00624 3.00600 D37 -1.13230 -0.00001 0.00123 -0.00573 -0.00452 -1.13681 D38 0.98965 0.00009 0.00156 -0.00732 -0.00577 0.98387 D39 -1.16965 0.00003 0.00154 -0.00875 -0.00721 -1.17687 D40 0.96900 -0.00001 0.00102 -0.00651 -0.00549 0.96350 D41 3.09094 0.00009 0.00135 -0.00810 -0.00675 3.08419 D42 -0.01052 -0.00003 0.00129 -0.01328 -0.01199 -0.02251 D43 -3.12949 -0.00022 -0.00229 -0.01300 -0.01528 3.13841 D44 -1.00926 -0.00003 -0.00370 -0.00341 -0.00711 -1.01638 D45 -3.11209 -0.00012 -0.00326 -0.00418 -0.00744 -3.11953 D46 1.02167 -0.00022 -0.00396 -0.00421 -0.00818 1.01349 D47 2.13936 0.00000 -0.00448 0.00043 -0.00405 2.13531 D48 0.03652 -0.00009 -0.00404 -0.00033 -0.00437 0.03215 D49 -2.11290 -0.00019 -0.00474 -0.00037 -0.00512 -2.11802 D50 -0.02246 0.00026 0.00610 0.00666 0.01277 -0.00969 D51 -3.11899 -0.00032 -0.00853 -0.01168 -0.02022 -3.13920 D52 3.11184 0.00023 0.00691 0.00268 0.00959 3.12144 D53 0.01532 -0.00036 -0.00772 -0.01567 -0.02339 -0.00807 D54 1.08273 -0.00020 -0.00148 -0.00431 -0.00582 1.07692 D55 -1.05080 -0.00009 -0.00076 -0.00433 -0.00510 -1.05590 D56 -3.09585 -0.00004 -0.00038 -0.00481 -0.00520 -3.10105 D57 -0.92231 -0.00023 -0.00040 -0.00438 -0.00478 -0.92709 D58 -3.05584 -0.00011 0.00032 -0.00439 -0.00406 -3.05990 D59 1.18229 -0.00006 0.00070 -0.00487 -0.00416 1.17813 D60 -3.09220 -0.00016 -0.00105 -0.00590 -0.00695 -3.09915 D61 1.05745 -0.00004 -0.00033 -0.00591 -0.00624 1.05121 D62 -0.98760 0.00000 0.00005 -0.00639 -0.00634 -0.99393 D63 1.02177 -0.00036 -0.00551 -0.00216 -0.00767 1.01410 D64 -2.16331 0.00021 0.00860 0.01557 0.02417 -2.13915 D65 3.13703 -0.00034 -0.00406 -0.00482 -0.00886 3.12816 D66 -0.04806 0.00024 0.01006 0.01291 0.02297 -0.02508 D67 -1.00743 -0.00026 -0.00408 -0.00438 -0.00845 -1.01588 D68 2.09067 0.00032 0.01004 0.01335 0.02339 2.11406 D69 1.11868 0.00004 0.00066 -0.00706 -0.00639 1.11228 D70 -3.11821 0.00002 -0.00034 -0.00559 -0.00592 -3.12413 D71 -1.01971 0.00012 -0.00163 -0.00350 -0.00511 -1.02482 D72 3.13003 0.00008 0.00140 -0.00734 -0.00593 3.12410 D73 -1.10685 0.00006 0.00040 -0.00587 -0.00546 -1.11231 D74 0.99165 0.00017 -0.00089 -0.00377 -0.00465 0.98699 D75 -0.99152 -0.00002 0.00248 -0.00768 -0.00519 -0.99672 D76 1.05478 -0.00004 0.00148 -0.00621 -0.00472 1.05006 D77 -3.12990 0.00007 0.00019 -0.00411 -0.00392 -3.13382 D78 -0.04949 0.00005 0.00130 0.00730 0.00861 -0.04089 D79 2.07436 -0.00007 0.00120 0.00681 0.00801 2.08237 D80 -2.13748 0.00000 0.00047 0.00692 0.00739 -2.13009 D81 -2.17801 0.00021 -0.00127 0.01070 0.00944 -2.16857 D82 -0.05416 0.00010 -0.00137 0.01021 0.00884 -0.04532 D83 2.01719 0.00017 -0.00210 0.01032 0.00823 2.02541 D84 2.02930 0.00008 -0.00059 0.01033 0.00975 2.03905 D85 -2.13003 -0.00003 -0.00069 0.00984 0.00915 -2.12089 D86 -0.05869 0.00004 -0.00142 0.00995 0.00853 -0.05015 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.057412 0.001800 NO RMS Displacement 0.008687 0.001200 NO Predicted change in Energy=-5.332823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459280 -1.746325 -1.890020 2 6 0 -1.412907 -3.241403 -1.634614 3 6 0 0.082402 -3.568047 -1.516336 4 6 0 0.787628 -2.249107 -1.763739 5 8 0 -0.165128 -1.261759 -1.950572 6 8 0 1.952701 -2.011339 -1.787339 7 8 0 -2.404967 -1.035361 -2.012829 8 6 0 -0.518116 -5.314478 0.102968 9 6 0 0.384721 -4.113487 -0.093062 10 6 0 -2.144336 -3.615224 -0.317287 11 6 0 -1.807241 -5.062371 -0.017897 12 1 0 -3.204158 -3.440564 -0.423934 13 1 0 1.434096 -4.354385 -0.009801 14 6 0 -1.554181 -2.759970 0.836285 15 1 0 -1.751654 -1.709004 0.663657 16 1 0 -2.052254 -3.033930 1.756717 17 6 0 -0.023137 -3.035075 0.946422 18 1 0 0.546460 -2.127814 0.783452 19 1 0 0.223487 -3.393856 1.936050 20 1 0 -0.111391 -6.278819 0.330848 21 1 0 -2.578492 -5.797679 0.092507 22 1 0 0.414914 -4.285009 -2.253555 23 1 0 -1.885563 -3.749872 -2.463900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517446 0.000000 3 C 2.415594 1.535133 0.000000 4 C 2.305935 2.417371 1.515967 0.000000 5 O 1.383221 2.361308 2.359830 1.384741 0.000000 6 O 3.423798 3.586600 2.448429 1.189321 2.252491 7 O 1.189485 2.448234 3.584412 3.424601 2.252112 8 C 4.193985 2.849119 2.456173 3.819170 4.556990 9 C 3.497550 2.523564 1.553901 2.535628 3.447467 10 C 2.536843 1.552443 2.529486 3.543291 3.481907 11 C 3.823883 2.466818 2.837088 4.206633 4.569071 12 H 2.839798 2.171173 3.465699 4.375957 4.038999 13 H 4.325370 3.461816 2.171416 2.815388 3.986031 14 C 2.910193 2.521324 2.977619 3.536266 3.455528 15 H 2.570631 2.782992 3.401789 3.554141 3.090515 16 H 3.912574 3.457302 3.943971 4.590696 4.521706 17 C 3.430567 2.938669 2.521978 2.935993 3.399615 18 H 3.363923 3.305487 2.752934 2.561455 2.954876 19 H 4.492759 3.930734 3.459655 3.913712 4.450021 20 H 5.224229 3.844851 3.286020 4.629699 5.511684 21 H 4.647206 3.297890 3.826223 5.231517 5.529291 22 H 3.176426 2.193885 1.080783 2.126907 3.093265 23 H 2.127265 1.081508 2.191763 3.144594 3.068242 6 7 8 9 10 6 O 0.000000 7 O 4.471314 0.000000 8 C 4.537502 5.132995 0.000000 9 C 3.122205 4.576322 1.515230 0.000000 10 C 4.638880 3.098141 2.389282 2.587406 0.000000 11 C 5.155277 4.533633 1.319094 2.389712 1.515751 12 H 5.522205 2.991369 3.317228 3.666382 1.079399 13 H 2.986379 5.455863 2.178446 1.079885 3.666889 14 C 4.443205 3.437377 2.852489 2.540676 1.552568 15 H 4.452082 2.836228 3.851679 3.304280 2.179478 16 H 5.444785 4.281140 3.207704 3.244376 2.155893 17 C 3.524971 4.292917 2.480342 1.552369 2.536339 18 H 2.932583 4.209936 3.428003 2.176542 3.265639 19 H 4.331877 5.297633 2.756620 2.158972 3.276144 20 H 5.192165 6.184429 1.071125 2.261524 3.412870 21 H 6.196927 5.209819 2.116303 3.413439 2.262639 22 H 2.784191 4.309279 2.735608 2.167501 3.278339 23 H 4.267611 2.800324 3.302531 3.302617 2.166342 11 12 13 14 15 11 C 0.000000 12 H 2.178647 0.000000 13 H 3.317766 4.745521 0.000000 14 C 2.468747 2.184898 3.491105 0.000000 15 H 3.422379 2.508170 4.195306 1.083202 0.000000 16 H 2.706263 2.499494 4.125387 1.081816 1.743723 17 C 2.867554 3.487290 2.185971 1.559458 2.196860 18 H 3.846257 4.153098 2.524830 2.194335 2.339035 19 H 3.275012 4.161785 2.484859 2.184354 2.891176 20 H 2.115958 4.265044 2.491590 3.836588 4.866666 21 H 1.071306 2.492822 4.265492 3.290911 4.210361 22 H 3.246603 4.142256 2.465355 3.968651 4.454206 23 H 2.776998 2.448638 4.172310 3.461349 3.736936 16 17 18 19 20 16 H 0.000000 17 C 2.184924 0.000000 18 H 2.919179 1.083569 0.000000 19 H 2.310996 1.081162 1.742314 0.000000 20 H 4.040960 3.302817 4.227110 3.318407 0.000000 21 H 3.268766 3.858885 4.869357 4.126512 2.524854 22 H 4.871797 3.463247 3.727493 4.287609 3.306270 23 H 4.284153 3.950932 4.369337 4.892280 4.165799 21 22 23 21 H 0.000000 22 H 4.093001 0.000000 23 H 3.347966 2.371247 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.387636 1.176536 -0.198200 2 6 0 0.097168 0.744316 -0.869410 3 6 0 0.134729 -0.789842 -0.829613 4 6 0 1.465327 -1.128061 -0.186749 5 8 0 2.106966 0.049828 0.157320 6 8 0 1.941899 -2.193605 0.041242 7 8 0 1.780405 2.274787 0.035146 8 6 0 -2.311640 -0.755492 -0.613094 9 6 0 -1.054776 -1.317458 0.019684 10 6 0 -1.145700 1.265626 -0.098960 11 6 0 -2.355536 0.561176 -0.679949 12 1 0 -1.202567 2.340553 -0.178971 13 1 0 -1.037545 -2.396996 0.040948 14 6 0 -1.028687 0.824939 1.385146 15 1 0 -0.165217 1.287618 1.847394 16 1 0 -1.903802 1.173482 1.917141 17 6 0 -0.938072 -0.730446 1.452040 18 1 0 -0.006780 -1.045263 1.907791 19 1 0 -1.740663 -1.127443 2.057971 20 1 0 -3.090930 -1.402906 -0.960758 21 1 0 -3.171804 1.117072 -1.095137 22 1 0 0.099175 -1.236137 -1.813304 23 1 0 0.083275 1.134171 -1.878112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2790142 0.9293195 0.6862670 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.3994540178 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003489 0.000057 0.003747 Ang= -0.59 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=46075041. 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(RHF) = -605.718673724 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 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 -0.000425187 -0.000466848 -0.000312415 2 6 -0.000362717 -0.000256681 -0.000337942 3 6 0.000430882 -0.000111127 -0.000030093 4 6 -0.000182964 0.000282691 0.000204163 5 8 0.000249693 -0.000114575 -0.000125803 6 8 -0.000038164 -0.000311000 0.000196666 7 8 -0.000108836 -0.000065675 0.000305597 8 6 0.000285808 -0.000556803 0.000810689 9 6 0.000235699 0.000620703 -0.000479720 10 6 0.000130848 0.001185350 0.000969132 11 6 -0.000351260 -0.000252619 -0.000900970 12 1 -0.000256470 -0.000151758 -0.000044160 13 1 -0.000057869 -0.000165846 0.000080414 14 6 0.000316078 0.000069269 0.000173548 15 1 0.000014542 -0.000169770 -0.000257946 16 1 0.000135313 -0.000009410 -0.000264243 17 6 -0.000519081 0.000569761 0.000076066 18 1 0.000044392 -0.000097981 0.000051765 19 1 0.000056222 -0.000362278 0.000020910 20 1 0.000014567 -0.000182296 -0.000196194 21 1 0.000040511 0.000063600 0.000341033 22 1 -0.000235733 0.000248328 -0.000077227 23 1 0.000583727 0.000234964 -0.000203270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185350 RMS 0.000351600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527355 RMS 0.000149608 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -3.62D-05 DEPred=-5.33D-05 R= 6.80D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.1082D+00 3.1144D-01 Trust test= 6.80D-01 RLast= 1.04D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00247 0.00468 0.00698 0.00766 0.01221 Eigenvalues --- 0.01724 0.02148 0.02243 0.02920 0.03420 Eigenvalues --- 0.03656 0.04448 0.04612 0.04863 0.04915 Eigenvalues --- 0.05212 0.05304 0.05380 0.05620 0.06110 Eigenvalues --- 0.06406 0.07450 0.07733 0.07847 0.07961 Eigenvalues --- 0.08133 0.08985 0.09213 0.10134 0.10771 Eigenvalues --- 0.12326 0.15906 0.16076 0.16340 0.18648 Eigenvalues --- 0.19724 0.23790 0.25002 0.26180 0.26398 Eigenvalues --- 0.27371 0.27603 0.28676 0.29788 0.30260 Eigenvalues --- 0.31396 0.31461 0.31534 0.31583 0.31673 Eigenvalues --- 0.31813 0.33093 0.34150 0.37109 0.37200 Eigenvalues --- 0.37274 0.37370 0.39091 0.48681 0.51378 Eigenvalues --- 0.58419 1.20003 1.20191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.79894428D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87791 0.15950 -0.06181 0.02192 0.00249 Iteration 1 RMS(Cart)= 0.00667502 RMS(Int)= 0.00002184 Iteration 2 RMS(Cart)= 0.00002572 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86756 -0.00053 0.00006 -0.00129 -0.00124 2.86632 R2 2.61391 0.00033 0.00004 -0.00003 0.00001 2.61392 R3 2.24780 0.00002 0.00000 -0.00005 -0.00005 2.24775 R4 2.90098 -0.00006 0.00011 -0.00055 -0.00044 2.90054 R5 2.93369 0.00026 0.00014 -0.00001 0.00012 2.93382 R6 2.04375 -0.00021 -0.00003 -0.00044 -0.00047 2.04329 R7 2.86476 -0.00031 -0.00009 -0.00014 -0.00024 2.86453 R8 2.93645 -0.00007 0.00002 0.00024 0.00027 2.93671 R9 2.04238 -0.00018 -0.00007 -0.00014 -0.00021 2.04217 R10 2.61678 0.00002 -0.00004 0.00000 -0.00004 2.61674 R11 2.24749 -0.00010 0.00001 -0.00014 -0.00013 2.24736 R12 2.86337 0.00044 0.00028 0.00008 0.00037 2.86374 R13 2.49273 0.00035 -0.00018 0.00113 0.00096 2.49368 R14 2.02413 0.00013 0.00001 0.00022 0.00023 2.02436 R15 2.04069 -0.00001 0.00001 -0.00010 -0.00009 2.04060 R16 2.93355 0.00016 -0.00018 0.00028 0.00010 2.93365 R17 2.86435 0.00034 0.00017 0.00027 0.00043 2.86479 R18 2.03977 0.00023 0.00006 0.00035 0.00041 2.04018 R19 2.93393 -0.00020 -0.00005 -0.00026 -0.00031 2.93362 R20 2.02447 -0.00004 -0.00001 -0.00002 -0.00002 2.02445 R21 2.04696 -0.00013 -0.00005 0.00003 -0.00002 2.04694 R22 2.04434 -0.00028 0.00001 -0.00062 -0.00061 2.04373 R23 2.94695 -0.00029 -0.00018 -0.00019 -0.00037 2.94658 R24 2.04765 -0.00007 0.00004 -0.00027 -0.00023 2.04742 R25 2.04310 0.00015 0.00005 0.00016 0.00021 2.04331 A1 1.90068 -0.00014 0.00000 -0.00014 -0.00015 1.90053 A2 2.25308 -0.00011 -0.00011 -0.00018 -0.00029 2.25279 A3 2.12932 0.00025 0.00010 0.00023 0.00033 2.12966 A4 1.82593 0.00020 -0.00011 0.00086 0.00075 1.82668 A5 1.94515 -0.00033 -0.00029 -0.00143 -0.00170 1.94345 A6 1.89737 -0.00009 -0.00014 0.00070 0.00056 1.89793 A7 1.92017 -0.00006 -0.00002 -0.00084 -0.00087 1.91930 A8 1.96572 -0.00019 -0.00038 0.00042 0.00005 1.96577 A9 1.90873 0.00043 0.00086 0.00027 0.00114 1.90987 A10 1.82909 -0.00001 0.00003 -0.00040 -0.00037 1.82872 A11 1.91215 0.00011 -0.00015 0.00137 0.00121 1.91337 A12 1.96955 -0.00012 -0.00002 -0.00100 -0.00101 1.96854 A13 1.94375 -0.00020 0.00013 -0.00187 -0.00173 1.94202 A14 1.89939 0.00010 0.00000 0.00087 0.00087 1.90026 A15 1.90929 0.00011 0.00001 0.00089 0.00090 1.91019 A16 1.89895 -0.00001 0.00001 0.00013 0.00014 1.89909 A17 2.25608 -0.00036 -0.00016 -0.00051 -0.00066 2.25541 A18 2.12797 0.00038 0.00011 0.00046 0.00058 2.12855 A19 1.96931 -0.00003 0.00000 -0.00013 -0.00014 1.96917 A20 2.00310 -0.00028 0.00000 -0.00073 -0.00075 2.00235 A21 2.11165 0.00019 0.00000 0.00064 0.00062 2.11227 A22 2.16839 0.00009 0.00001 0.00018 0.00017 2.16856 A23 1.85541 0.00016 0.00021 0.00063 0.00084 1.85625 A24 1.91557 0.00007 0.00001 0.00053 0.00054 1.91611 A25 1.89480 -0.00016 0.00007 -0.00002 0.00005 1.89484 A26 1.97384 -0.00015 -0.00023 -0.00025 -0.00049 1.97335 A27 1.88330 0.00003 -0.00009 -0.00078 -0.00087 1.88243 A28 1.93762 0.00005 0.00005 -0.00009 -0.00004 1.93758 A29 1.86787 -0.00005 -0.00024 -0.00122 -0.00146 1.86641 A30 1.91750 0.00005 0.00023 -0.00076 -0.00053 1.91697 A31 1.89520 -0.00006 0.00006 0.00001 0.00007 1.89527 A32 1.97400 -0.00012 -0.00023 -0.00020 -0.00043 1.97357 A33 1.86987 0.00008 0.00021 0.00146 0.00167 1.87154 A34 1.93638 0.00010 -0.00003 0.00069 0.00066 1.93704 A35 2.00194 0.00008 -0.00011 0.00044 0.00033 2.00227 A36 2.16873 -0.00008 -0.00004 -0.00031 -0.00034 2.16840 A37 2.11245 0.00000 0.00002 -0.00017 -0.00014 2.11231 A38 1.92491 -0.00011 -0.00011 -0.00055 -0.00066 1.92426 A39 1.89406 -0.00009 0.00001 -0.00070 -0.00068 1.89338 A40 1.90550 0.00010 0.00005 0.00067 0.00071 1.90621 A41 1.87273 0.00010 0.00007 0.00060 0.00067 1.87339 A42 1.94056 0.00004 -0.00001 0.00013 0.00013 1.94069 A43 1.92543 -0.00004 -0.00001 -0.00019 -0.00020 1.92523 A44 1.91050 0.00006 -0.00008 -0.00021 -0.00030 1.91019 A45 1.92073 -0.00005 0.00003 0.00007 0.00011 1.92084 A46 1.89912 -0.00017 -0.00010 -0.00124 -0.00134 1.89778 A47 1.93667 0.00001 0.00014 0.00046 0.00060 1.93726 A48 1.92532 0.00010 -0.00005 0.00046 0.00041 1.92573 A49 1.87089 0.00005 0.00006 0.00044 0.00050 1.87139 D1 0.02473 -0.00003 0.00205 -0.01183 -0.00977 0.01495 D2 2.09909 -0.00016 0.00182 -0.01305 -0.01124 2.08785 D3 -2.07909 0.00012 0.00262 -0.01314 -0.01052 -2.08961 D4 -3.10157 0.00012 0.00202 -0.00512 -0.00310 -3.10466 D5 -1.02720 -0.00001 0.00178 -0.00633 -0.00456 -1.03176 D6 1.07780 0.00027 0.00259 -0.00643 -0.00385 1.07395 D7 -0.00194 0.00001 -0.00193 0.00986 0.00792 0.00599 D8 3.12566 -0.00014 -0.00190 0.00371 0.00180 3.12746 D9 -0.03595 0.00004 -0.00145 0.00943 0.00798 -0.02797 D10 2.05131 -0.00015 -0.00135 0.00770 0.00636 2.05766 D11 -2.10002 -0.00001 -0.00146 0.00915 0.00769 -2.09233 D12 -2.12714 0.00035 -0.00104 0.01104 0.01001 -2.11713 D13 -0.03989 0.00016 -0.00094 0.00932 0.00838 -0.03150 D14 2.09197 0.00030 -0.00105 0.01077 0.00971 2.10169 D15 2.02176 -0.00003 -0.00187 0.01101 0.00913 2.03089 D16 -2.17417 -0.00022 -0.00178 0.00928 0.00751 -2.16666 D17 -0.04232 -0.00008 -0.00189 0.01073 0.00884 -0.03347 D18 -2.94986 -0.00016 0.00061 -0.00631 -0.00569 -2.95555 D19 1.18386 -0.00001 0.00091 -0.00484 -0.00393 1.17994 D20 -0.93675 -0.00012 0.00076 -0.00523 -0.00446 -0.94121 D21 -0.93266 -0.00015 0.00029 -0.00660 -0.00631 -0.93897 D22 -3.08212 0.00001 0.00059 -0.00514 -0.00455 -3.08667 D23 1.08045 -0.00011 0.00045 -0.00552 -0.00508 1.07537 D24 1.23500 -0.00013 0.00040 -0.00645 -0.00605 1.22894 D25 -0.91446 0.00002 0.00070 -0.00499 -0.00429 -0.91875 D26 -3.03507 -0.00009 0.00055 -0.00537 -0.00483 -3.03990 D27 0.03654 -0.00005 0.00041 -0.00426 -0.00384 0.03270 D28 -3.12625 -0.00003 -0.00087 0.00043 -0.00044 -3.12669 D29 -2.02943 -0.00007 0.00051 -0.00470 -0.00418 -2.03361 D30 1.09097 -0.00005 -0.00078 -0.00001 -0.00078 1.09019 D31 2.14762 -0.00015 0.00041 -0.00520 -0.00479 2.14283 D32 -1.01517 -0.00013 -0.00087 -0.00051 -0.00139 -1.01656 D33 0.99062 0.00002 0.00051 -0.00584 -0.00534 0.98528 D34 3.13099 -0.00003 0.00036 -0.00545 -0.00510 3.12589 D35 -1.03151 -0.00002 0.00047 -0.00526 -0.00478 -1.03629 D36 3.00600 -0.00005 0.00053 -0.00659 -0.00606 2.99994 D37 -1.13681 -0.00010 0.00038 -0.00620 -0.00582 -1.14263 D38 0.98387 -0.00009 0.00049 -0.00600 -0.00551 0.97836 D39 -1.17687 0.00003 0.00062 -0.00610 -0.00548 -1.18235 D40 0.96350 -0.00003 0.00048 -0.00571 -0.00524 0.95827 D41 3.08419 -0.00002 0.00059 -0.00551 -0.00493 3.07927 D42 -0.02251 0.00003 0.00094 -0.00343 -0.00249 -0.02500 D43 3.13841 0.00002 0.00212 -0.00770 -0.00558 3.13284 D44 -1.01638 0.00007 0.00127 -0.00177 -0.00049 -1.01687 D45 -3.11953 -0.00003 0.00126 -0.00270 -0.00144 -3.12097 D46 1.01349 -0.00002 0.00142 -0.00185 -0.00044 1.01305 D47 2.13531 -0.00002 0.00108 -0.01113 -0.01005 2.12526 D48 0.03215 -0.00011 0.00107 -0.01206 -0.01099 0.02116 D49 -2.11802 -0.00010 0.00122 -0.01121 -0.00999 -2.12801 D50 -0.00969 -0.00010 -0.00219 0.00500 0.00281 -0.00688 D51 -3.13920 0.00009 0.00343 0.00887 0.01230 -3.12691 D52 3.12144 -0.00001 -0.00199 0.01471 0.01272 3.13415 D53 -0.00807 0.00018 0.00363 0.01858 0.02221 0.01413 D54 1.07692 -0.00002 0.00084 -0.00703 -0.00619 1.07073 D55 -1.05590 -0.00003 0.00070 -0.00750 -0.00680 -1.06270 D56 -3.10105 0.00003 0.00067 -0.00735 -0.00669 -3.10773 D57 -0.92709 -0.00014 0.00061 -0.00735 -0.00675 -0.93383 D58 -3.05990 -0.00015 0.00047 -0.00783 -0.00736 -3.06726 D59 1.17813 -0.00009 0.00043 -0.00768 -0.00724 1.17089 D60 -3.09915 -0.00001 0.00093 -0.00644 -0.00551 -3.10467 D61 1.05121 -0.00002 0.00079 -0.00691 -0.00613 1.04508 D62 -0.99393 0.00005 0.00076 -0.00676 -0.00601 -0.99994 D63 1.01410 0.00007 0.00153 -0.00136 0.00016 1.01426 D64 -2.13915 -0.00011 -0.00390 -0.00509 -0.00899 -2.14814 D65 3.12816 0.00002 0.00151 -0.00326 -0.00176 3.12641 D66 -0.02508 -0.00016 -0.00392 -0.00700 -0.01091 -0.03600 D67 -1.01588 0.00013 0.00147 -0.00149 -0.00002 -1.01590 D68 2.11406 -0.00005 -0.00395 -0.00522 -0.00918 2.10488 D69 1.11228 0.00004 0.00072 -0.00646 -0.00573 1.10655 D70 -3.12413 0.00004 0.00075 -0.00645 -0.00570 -3.12983 D71 -1.02482 -0.00001 0.00077 -0.00671 -0.00593 -1.03075 D72 3.12410 -0.00001 0.00058 -0.00712 -0.00654 3.11756 D73 -1.11231 -0.00001 0.00061 -0.00711 -0.00651 -1.11882 D74 0.98699 -0.00006 0.00063 -0.00737 -0.00674 0.98026 D75 -0.99672 -0.00004 0.00041 -0.00595 -0.00554 -1.00225 D76 1.05006 -0.00004 0.00044 -0.00595 -0.00550 1.04455 D77 -3.13382 -0.00009 0.00046 -0.00620 -0.00574 -3.13956 D78 -0.04089 0.00005 -0.00116 0.01020 0.00903 -0.03185 D79 2.08237 0.00002 -0.00108 0.01044 0.00935 2.09172 D80 -2.13009 0.00016 -0.00095 0.01157 0.01062 -2.11947 D81 -2.16857 0.00009 -0.00105 0.01035 0.00930 -2.15927 D82 -0.04532 0.00007 -0.00097 0.01059 0.00962 -0.03570 D83 2.02541 0.00020 -0.00084 0.01172 0.01088 2.03629 D84 2.03905 -0.00003 -0.00112 0.00964 0.00851 2.04756 D85 -2.12089 -0.00006 -0.00104 0.00988 0.00883 -2.11205 D86 -0.05015 0.00008 -0.00091 0.01101 0.01010 -0.04006 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.023242 0.001800 NO RMS Displacement 0.006675 0.001200 NO Predicted change in Energy=-1.802890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464296 -1.750639 -1.896580 2 6 0 -1.413248 -3.244052 -1.636258 3 6 0 0.082562 -3.566502 -1.515873 4 6 0 0.783684 -2.244132 -1.755752 5 8 0 -0.171899 -1.260086 -1.945380 6 8 0 1.948051 -2.002893 -1.775040 7 8 0 -2.412387 -1.043939 -2.025075 8 6 0 -0.518626 -5.315731 0.101737 9 6 0 0.385456 -4.115367 -0.093885 10 6 0 -2.143032 -3.613054 -0.316586 11 6 0 -1.807948 -5.060768 -0.016523 12 1 0 -3.202944 -3.437221 -0.422608 13 1 0 1.434464 -4.357938 -0.011499 14 6 0 -1.549588 -2.755757 0.833553 15 1 0 -1.740935 -1.704673 0.654899 16 1 0 -2.050852 -3.022706 1.753933 17 6 0 -0.020531 -3.038807 0.948330 18 1 0 0.554609 -2.134141 0.791335 19 1 0 0.220833 -3.404102 1.936994 20 1 0 -0.112769 -6.283101 0.318636 21 1 0 -2.580735 -5.792752 0.104586 22 1 0 0.417964 -4.279321 -2.255634 23 1 0 -1.884229 -3.757196 -2.463292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516792 0.000000 3 C 2.415588 1.534898 0.000000 4 C 2.305815 2.416740 1.515842 0.000000 5 O 1.383226 2.360640 2.359826 1.384718 0.000000 6 O 3.423817 3.585815 2.447875 1.189251 2.252769 7 O 1.189459 2.447439 3.584324 3.424598 2.252300 8 C 4.194931 2.848303 2.457213 3.818508 4.556223 9 C 3.501890 2.524567 1.554042 2.534148 3.448377 10 C 2.534888 1.552509 2.528582 3.537063 3.474881 11 C 3.822259 2.465722 2.838117 4.204154 4.565340 12 H 2.835498 2.171007 3.465038 4.369661 4.030631 13 H 4.330629 3.462665 2.171901 2.816755 3.989609 14 C 2.910526 2.521307 2.973385 3.522842 3.443476 15 H 2.566844 2.779653 3.391725 3.532132 3.069363 16 H 3.910045 3.456722 3.941928 4.578063 4.508016 17 C 3.440545 2.943107 2.522179 2.930927 3.400047 18 H 3.383480 3.316259 2.756392 2.559731 2.963342 19 H 4.502209 3.932425 3.459448 3.911355 4.452400 20 H 5.222741 3.840401 3.283822 4.628173 5.509986 21 H 4.646481 3.299915 3.830826 5.231910 5.527197 22 H 3.172706 2.192886 1.080672 2.127353 3.091921 23 H 2.126918 1.081261 2.191400 3.147656 3.071785 6 7 8 9 10 6 O 0.000000 7 O 4.471637 0.000000 8 C 4.536705 5.133992 0.000000 9 C 3.119380 4.581603 1.515423 0.000000 10 C 4.632135 3.097070 2.390146 2.587502 0.000000 11 C 5.152719 4.531506 1.319599 2.389725 1.515979 12 H 5.515353 2.986751 3.318026 3.666681 1.079616 13 H 2.986651 5.462174 2.178246 1.079837 3.666935 14 C 4.427758 3.441874 2.855154 2.540290 1.552402 15 H 4.427433 2.840718 3.852242 3.300555 2.178849 16 H 5.430000 4.281019 3.214877 3.247143 2.155007 17 C 3.516416 4.305997 2.479758 1.552423 2.536687 18 H 2.923216 4.233647 3.427812 2.176576 3.269853 19 H 4.327339 5.310574 2.751235 2.158116 3.272635 20 H 5.191401 6.183045 1.071247 2.262184 3.413887 21 H 6.197252 5.207209 2.116565 3.413400 2.262753 22 H 2.784647 4.304852 2.740173 2.168201 3.280628 23 H 4.270555 2.798705 3.297466 3.300583 2.167050 11 12 13 14 15 11 C 0.000000 12 H 2.178720 0.000000 13 H 3.317715 4.745765 0.000000 14 C 2.470314 2.185387 3.490797 0.000000 15 H 3.423254 2.510023 4.191308 1.083194 0.000000 16 H 2.710574 2.497292 4.128805 1.081493 1.743884 17 C 2.866029 3.487973 2.185953 1.559264 2.196772 18 H 3.847006 4.158230 2.522690 2.194500 2.339355 19 H 3.267525 4.158252 2.485826 2.184564 2.894885 20 H 2.116616 4.265871 2.491822 3.843403 4.870935 21 H 1.071293 2.492710 4.265442 3.289072 4.209572 22 H 3.252531 4.144887 2.464872 3.966810 4.445320 23 H 2.773409 2.450670 4.169641 3.461799 3.735840 16 17 18 19 20 16 H 0.000000 17 C 2.184367 0.000000 18 H 2.916259 1.083446 0.000000 19 H 2.310741 1.081273 1.742625 0.000000 20 H 4.055419 3.306125 4.228795 3.319490 0.000000 21 H 3.267152 3.853668 4.866975 4.112438 2.525295 22 H 4.873475 3.463602 3.728872 4.287539 3.305098 23 H 4.283950 3.953305 4.378908 4.890652 4.154202 21 22 23 21 H 0.000000 22 H 4.105278 0.000000 23 H 3.350016 2.369775 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.394683 1.172064 -0.199340 2 6 0 0.100609 0.748148 -0.867415 3 6 0 0.130687 -0.786095 -0.834156 4 6 0 1.456749 -1.132882 -0.186794 5 8 0 2.104401 0.040688 0.160661 6 8 0 1.926730 -2.201760 0.038893 7 8 0 1.793976 2.267903 0.034145 8 6 0 -2.316606 -0.737840 -0.618927 9 6 0 -1.063349 -1.313460 0.009178 10 6 0 -1.135804 1.271212 -0.087690 11 6 0 -2.351675 0.580193 -0.672789 12 1 0 -1.185468 2.347327 -0.158964 13 1 0 -1.053727 -2.393188 0.021163 14 6 0 -1.016305 0.816983 1.391955 15 1 0 -0.144591 1.265536 1.852632 16 1 0 -1.884214 1.172033 1.930750 17 6 0 -0.944736 -0.739673 1.446786 18 1 0 -0.019408 -1.069913 1.903474 19 1 0 -1.755127 -1.132251 2.045369 20 1 0 -3.096180 -1.376999 -0.981293 21 1 0 -3.168819 1.145580 -1.073142 22 1 0 0.097135 -1.226897 -1.820270 23 1 0 0.084019 1.142228 -1.874167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2786501 0.9302182 0.6867475 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.5218182225 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002380 -0.000213 0.002780 Ang= -0.42 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=46075041. 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(RHF) = -605.718688559 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0018 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 -0.000362453 -0.000203523 0.000538911 2 6 -0.000342385 -0.000370336 -0.000383679 3 6 0.000486878 0.000032570 0.000256073 4 6 -0.000217873 0.000077233 -0.000497493 5 8 0.000341543 -0.000026811 -0.000333977 6 8 0.000073663 -0.000094047 0.000417920 7 8 -0.000101696 -0.000007602 -0.000051143 8 6 -0.000307335 -0.000444371 -0.000320473 9 6 0.000067776 0.000357292 -0.000618770 10 6 0.000016737 0.000796285 0.000786907 11 6 0.000133938 -0.000140545 0.000316377 12 1 -0.000108048 -0.000119137 0.000052926 13 1 -0.000014986 -0.000100428 0.000016402 14 6 0.000295542 -0.000003778 0.000078517 15 1 0.000008869 -0.000142440 -0.000126820 16 1 0.000037239 0.000055069 -0.000027985 17 6 -0.000400874 0.000310423 -0.000001165 18 1 0.000056376 -0.000046002 0.000069466 19 1 -0.000008076 -0.000235524 -0.000009913 20 1 -0.000059922 0.000070512 0.000514053 21 1 0.000046095 -0.000085598 -0.000396028 22 1 -0.000068478 0.000223932 -0.000100029 23 1 0.000427468 0.000096825 -0.000180079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796285 RMS 0.000280453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377333 RMS 0.000111931 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -1.48D-05 DEPred=-1.80D-05 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 6.84D-02 DXNew= 2.1082D+00 2.0516D-01 Trust test= 8.23D-01 RLast= 6.84D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00121 0.00566 0.00732 0.00986 0.01600 Eigenvalues --- 0.02040 0.02166 0.02281 0.02972 0.03585 Eigenvalues --- 0.03706 0.04426 0.04594 0.04871 0.04941 Eigenvalues --- 0.05224 0.05312 0.05415 0.05778 0.06136 Eigenvalues --- 0.06400 0.07300 0.07700 0.07842 0.07872 Eigenvalues --- 0.08395 0.08838 0.09261 0.10167 0.10800 Eigenvalues --- 0.12327 0.15952 0.16074 0.16724 0.19047 Eigenvalues --- 0.19619 0.23727 0.24990 0.25961 0.26522 Eigenvalues --- 0.27036 0.27692 0.28568 0.29535 0.30292 Eigenvalues --- 0.31429 0.31439 0.31525 0.31583 0.31625 Eigenvalues --- 0.31743 0.32907 0.33386 0.37058 0.37191 Eigenvalues --- 0.37249 0.37295 0.39463 0.49115 0.51356 Eigenvalues --- 0.59982 1.20029 1.20476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.34027736D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85362 0.37080 -0.07713 -0.23235 0.08506 Iteration 1 RMS(Cart)= 0.00886728 RMS(Int)= 0.00003850 Iteration 2 RMS(Cart)= 0.00004455 RMS(Int)= 0.00001922 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86632 -0.00021 -0.00033 -0.00123 -0.00158 2.86474 R2 2.61392 0.00037 -0.00029 0.00049 0.00021 2.61413 R3 2.24775 0.00008 -0.00008 0.00006 -0.00003 2.24772 R4 2.90054 0.00005 -0.00034 -0.00033 -0.00071 2.89983 R5 2.93382 0.00035 0.00084 0.00027 0.00110 2.93491 R6 2.04329 -0.00009 0.00006 -0.00056 -0.00050 2.04279 R7 2.86453 -0.00013 0.00007 -0.00021 -0.00013 2.86440 R8 2.93671 -0.00012 0.00027 -0.00003 0.00023 2.93694 R9 2.04217 -0.00010 0.00001 -0.00020 -0.00019 2.04199 R10 2.61674 -0.00001 -0.00007 0.00007 0.00003 2.61676 R11 2.24736 0.00005 -0.00008 -0.00005 -0.00013 2.24723 R12 2.86374 0.00038 -0.00020 0.00075 0.00055 2.86429 R13 2.49368 -0.00022 0.00096 -0.00085 0.00013 2.49381 R14 2.02436 0.00002 0.00004 0.00015 0.00019 2.02455 R15 2.04060 0.00001 -0.00007 -0.00001 -0.00008 2.04051 R16 2.93365 0.00012 0.00001 0.00022 0.00024 2.93389 R17 2.86479 0.00022 -0.00057 0.00083 0.00026 2.86505 R18 2.04018 0.00008 0.00012 0.00030 0.00042 2.04060 R19 2.93362 -0.00014 0.00014 -0.00030 -0.00017 2.93344 R20 2.02445 -0.00002 0.00009 -0.00011 -0.00003 2.02442 R21 2.04694 -0.00012 0.00024 -0.00027 -0.00002 2.04692 R22 2.04373 -0.00005 0.00018 -0.00072 -0.00054 2.04318 R23 2.94658 -0.00030 0.00019 -0.00082 -0.00063 2.94595 R24 2.04742 -0.00002 0.00007 -0.00033 -0.00026 2.04716 R25 2.04331 0.00007 0.00003 0.00019 0.00022 2.04353 A1 1.90053 -0.00008 0.00009 -0.00026 -0.00025 1.90027 A2 2.25279 -0.00003 -0.00026 0.00009 -0.00012 2.25268 A3 2.12966 0.00011 0.00014 0.00018 0.00038 2.13003 A4 1.82668 0.00008 0.00009 0.00091 0.00096 1.82764 A5 1.94345 -0.00021 -0.00033 -0.00165 -0.00194 1.94151 A6 1.89793 -0.00002 0.00094 0.00038 0.00132 1.89925 A7 1.91930 0.00002 -0.00005 -0.00092 -0.00099 1.91831 A8 1.96577 -0.00015 0.00069 -0.00095 -0.00025 1.96553 A9 1.90987 0.00027 -0.00126 0.00210 0.00085 1.91072 A10 1.82872 0.00003 0.00008 -0.00048 -0.00042 1.82830 A11 1.91337 -0.00010 0.00011 0.00100 0.00108 1.91444 A12 1.96854 -0.00001 0.00018 -0.00122 -0.00103 1.96752 A13 1.94202 0.00004 -0.00045 -0.00083 -0.00123 1.94079 A14 1.90026 -0.00005 -0.00037 0.00057 0.00021 1.90047 A15 1.91019 0.00009 0.00040 0.00085 0.00126 1.91145 A16 1.89909 0.00001 -0.00024 0.00037 0.00009 1.89918 A17 2.25541 -0.00021 0.00015 -0.00090 -0.00070 2.25471 A18 2.12855 0.00020 -0.00002 0.00058 0.00060 2.12915 A19 1.96917 -0.00003 0.00014 -0.00026 -0.00020 1.96897 A20 2.00235 -0.00009 0.00014 -0.00085 -0.00072 2.00163 A21 2.11227 0.00009 -0.00001 0.00081 0.00080 2.11307 A22 2.16856 0.00000 -0.00015 0.00003 -0.00013 2.16843 A23 1.85625 0.00019 0.00021 0.00193 0.00212 1.85837 A24 1.91611 -0.00003 -0.00025 0.00099 0.00076 1.91687 A25 1.89484 -0.00001 -0.00027 0.00038 0.00011 1.89495 A26 1.97335 -0.00004 0.00052 -0.00089 -0.00036 1.97299 A27 1.88243 -0.00013 -0.00007 -0.00183 -0.00190 1.88054 A28 1.93758 0.00002 -0.00016 -0.00048 -0.00064 1.93694 A29 1.86641 -0.00009 -0.00054 -0.00176 -0.00231 1.86409 A30 1.91697 0.00004 -0.00006 -0.00058 -0.00063 1.91634 A31 1.89527 0.00002 0.00068 -0.00067 0.00001 1.89528 A32 1.97357 -0.00009 -0.00029 -0.00027 -0.00055 1.97302 A33 1.87154 0.00007 0.00038 0.00229 0.00267 1.87421 A34 1.93704 0.00004 -0.00014 0.00093 0.00079 1.93783 A35 2.00227 0.00005 -0.00037 0.00074 0.00036 2.00263 A36 2.16840 -0.00004 0.00036 -0.00067 -0.00031 2.16809 A37 2.11231 0.00000 0.00007 -0.00004 0.00003 2.11234 A38 1.92426 0.00000 -0.00022 -0.00065 -0.00086 1.92339 A39 1.89338 -0.00001 0.00080 -0.00102 -0.00020 1.89317 A40 1.90621 -0.00005 -0.00031 0.00092 0.00058 1.90679 A41 1.87339 0.00001 0.00003 0.00057 0.00059 1.87399 A42 1.94069 0.00004 -0.00055 0.00046 -0.00008 1.94061 A43 1.92523 0.00001 0.00029 -0.00034 -0.00004 1.92520 A44 1.91019 0.00013 0.00025 -0.00058 -0.00036 1.90983 A45 1.92084 -0.00009 -0.00021 0.00064 0.00044 1.92127 A46 1.89778 -0.00010 0.00034 -0.00231 -0.00197 1.89581 A47 1.93726 0.00003 -0.00008 0.00111 0.00102 1.93829 A48 1.92573 -0.00003 -0.00040 0.00054 0.00016 1.92589 A49 1.87139 0.00005 0.00011 0.00056 0.00066 1.87205 D1 0.01495 0.00009 -0.00504 -0.00698 -0.01202 0.00293 D2 2.08785 0.00005 -0.00521 -0.00839 -0.01364 2.07422 D3 -2.08961 0.00024 -0.00637 -0.00656 -0.01293 -2.10254 D4 -3.10466 -0.00006 -0.00486 -0.00747 -0.01232 -3.11699 D5 -1.03176 -0.00010 -0.00503 -0.00888 -0.01394 -1.04570 D6 1.07395 0.00009 -0.00618 -0.00705 -0.01323 1.06072 D7 0.00599 -0.00011 0.00641 0.00257 0.00896 0.01495 D8 3.12746 0.00003 0.00623 0.00301 0.00923 3.13669 D9 -0.02797 -0.00004 0.00209 0.00840 0.01049 -0.01747 D10 2.05766 -0.00003 0.00167 0.00766 0.00935 2.06701 D11 -2.09233 0.00001 0.00239 0.00864 0.01104 -2.08129 D12 -2.11713 0.00015 0.00246 0.01030 0.01274 -2.10439 D13 -0.03150 0.00016 0.00203 0.00956 0.01160 -0.01991 D14 2.10169 0.00020 0.00276 0.01054 0.01329 2.11497 D15 2.03089 -0.00010 0.00363 0.00892 0.01253 2.04343 D16 -2.16666 -0.00009 0.00321 0.00818 0.01139 -2.15527 D17 -0.03347 -0.00005 0.00393 0.00916 0.01308 -0.02039 D18 -2.95555 -0.00011 -0.00183 -0.00643 -0.00822 -2.96377 D19 1.17994 0.00003 -0.00110 -0.00465 -0.00572 1.17422 D20 -0.94121 -0.00006 -0.00133 -0.00500 -0.00630 -0.94751 D21 -0.93897 -0.00012 -0.00194 -0.00685 -0.00879 -0.94776 D22 -3.08667 0.00001 -0.00121 -0.00507 -0.00629 -3.09296 D23 1.07537 -0.00008 -0.00144 -0.00542 -0.00687 1.06850 D24 1.22894 -0.00012 -0.00195 -0.00724 -0.00919 1.21975 D25 -0.91875 0.00001 -0.00122 -0.00546 -0.00669 -0.92544 D26 -3.03990 -0.00008 -0.00145 -0.00581 -0.00728 -3.04717 D27 0.03270 -0.00001 0.00146 -0.00733 -0.00587 0.02683 D28 -3.12669 -0.00018 -0.00212 -0.00421 -0.00633 -3.13302 D29 -2.03361 0.00007 0.00151 -0.00782 -0.00627 -2.03989 D30 1.09019 -0.00010 -0.00207 -0.00469 -0.00674 1.08345 D31 2.14283 -0.00004 0.00153 -0.00873 -0.00720 2.13562 D32 -1.01656 -0.00020 -0.00205 -0.00561 -0.00767 -1.02423 D33 0.98528 -0.00008 -0.00139 -0.00661 -0.00801 0.97727 D34 3.12589 -0.00003 -0.00078 -0.00593 -0.00670 3.11919 D35 -1.03629 -0.00003 -0.00129 -0.00567 -0.00695 -1.04324 D36 2.99994 -0.00008 -0.00149 -0.00708 -0.00859 2.99134 D37 -1.14263 -0.00004 -0.00087 -0.00639 -0.00728 -1.14992 D38 0.97836 -0.00003 -0.00138 -0.00613 -0.00753 0.97083 D39 -1.18235 -0.00006 -0.00196 -0.00633 -0.00829 -1.19064 D40 0.95827 -0.00001 -0.00135 -0.00564 -0.00698 0.95129 D41 3.07927 -0.00001 -0.00186 -0.00538 -0.00723 3.07204 D42 -0.02500 0.00008 -0.00498 0.00314 -0.00182 -0.02682 D43 3.13284 0.00023 -0.00169 0.00031 -0.00138 3.13146 D44 -1.01687 0.00000 0.00003 0.00080 0.00084 -1.01603 D45 -3.12097 -0.00007 -0.00011 -0.00119 -0.00131 -3.12228 D46 1.01305 0.00002 -0.00021 0.00132 0.00110 1.01415 D47 2.12526 0.00011 0.00296 0.00825 0.01122 2.13647 D48 0.02116 0.00005 0.00282 0.00625 0.00907 0.03023 D49 -2.12801 0.00014 0.00272 0.00877 0.01149 -2.11652 D50 -0.00688 -0.00015 0.00012 0.00139 0.00151 -0.00537 D51 -3.12691 -0.00018 -0.00260 -0.00014 -0.00274 -3.12964 D52 3.13415 -0.00027 -0.00292 -0.00633 -0.00924 3.12491 D53 0.01413 -0.00031 -0.00564 -0.00785 -0.01349 0.00064 D54 1.07073 0.00009 0.00005 -0.00765 -0.00763 1.06310 D55 -1.06270 0.00002 0.00013 -0.00907 -0.00895 -1.07165 D56 -3.10773 0.00007 -0.00008 -0.00876 -0.00885 -3.11658 D57 -0.93383 -0.00007 -0.00002 -0.00916 -0.00918 -0.94301 D58 -3.06726 -0.00014 0.00006 -0.01057 -0.01050 -3.07777 D59 1.17089 -0.00009 -0.00015 -0.01026 -0.01040 1.16049 D60 -3.10467 0.00006 -0.00052 -0.00647 -0.00701 -3.11168 D61 1.04508 -0.00001 -0.00045 -0.00789 -0.00834 1.03675 D62 -0.99994 0.00004 -0.00065 -0.00758 -0.00824 -1.00818 D63 1.01426 0.00005 0.00048 0.00102 0.00148 1.01575 D64 -2.14814 0.00009 0.00310 0.00249 0.00558 -2.14256 D65 3.12641 0.00000 -0.00015 -0.00107 -0.00121 3.12520 D66 -0.03600 0.00003 0.00248 0.00040 0.00288 -0.03311 D67 -1.01590 0.00005 -0.00024 0.00154 0.00131 -1.01459 D68 2.10488 0.00008 0.00239 0.00301 0.00541 2.11029 D69 1.10655 0.00005 -0.00083 -0.00726 -0.00808 1.09847 D70 -3.12983 0.00006 -0.00045 -0.00754 -0.00797 -3.13780 D71 -1.03075 0.00003 0.00020 -0.00802 -0.00780 -1.03855 D72 3.11756 -0.00001 -0.00092 -0.00847 -0.00940 3.10816 D73 -1.11882 0.00000 -0.00054 -0.00875 -0.00930 -1.12811 D74 0.98026 -0.00002 0.00011 -0.00923 -0.00912 0.97114 D75 -1.00225 -0.00004 -0.00112 -0.00668 -0.00779 -1.01004 D76 1.04455 -0.00003 -0.00074 -0.00696 -0.00769 1.03687 D77 -3.13956 -0.00005 -0.00009 -0.00744 -0.00751 3.13612 D78 -0.03185 0.00006 0.00025 0.01185 0.01210 -0.01975 D79 2.09172 0.00006 0.00009 0.01299 0.01308 2.10480 D80 -2.11947 0.00012 -0.00008 0.01474 0.01466 -2.10481 D81 -2.15927 0.00007 0.00109 0.01175 0.01285 -2.14642 D82 -0.03570 0.00007 0.00094 0.01289 0.01383 -0.02188 D83 2.03629 0.00013 0.00077 0.01463 0.01540 2.05170 D84 2.04756 0.00002 0.00122 0.01097 0.01219 2.05975 D85 -2.11205 0.00002 0.00106 0.01211 0.01316 -2.09889 D86 -0.04006 0.00008 0.00089 0.01385 0.01474 -0.02531 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.040891 0.001800 NO RMS Displacement 0.008865 0.001200 NO Predicted change in Energy=-1.861041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471758 -1.755465 -1.904324 2 6 0 -1.414395 -3.246710 -1.637824 3 6 0 0.082106 -3.563697 -1.516319 4 6 0 0.777701 -2.236832 -1.746854 5 8 0 -0.181753 -1.257238 -1.940057 6 8 0 1.940943 -1.989986 -1.756489 7 8 0 -2.422777 -1.055420 -2.046713 8 6 0 -0.519950 -5.317555 0.099418 9 6 0 0.386263 -4.118523 -0.096783 10 6 0 -2.141193 -3.610114 -0.314272 11 6 0 -1.808915 -5.058833 -0.015238 12 1 0 -3.201197 -3.432338 -0.418358 13 1 0 1.434806 -4.363501 -0.016190 14 6 0 -1.542110 -2.750865 0.831355 15 1 0 -1.724830 -1.699553 0.645241 16 1 0 -2.046720 -3.008124 1.752329 17 6 0 -0.015823 -3.045070 0.950323 18 1 0 0.566962 -2.144022 0.801884 19 1 0 0.218981 -3.420167 1.937021 20 1 0 -0.116767 -6.284602 0.323135 21 1 0 -2.583074 -5.789599 0.104341 22 1 0 0.420991 -4.270250 -2.260347 23 1 0 -1.883889 -3.766412 -2.461258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515956 0.000000 3 C 2.415521 1.534522 0.000000 4 C 2.305769 2.415994 1.515774 0.000000 5 O 1.383337 2.359820 2.359858 1.384732 0.000000 6 O 3.423943 3.584931 2.447350 1.189184 2.253099 7 O 1.189444 2.446585 3.584300 3.424720 2.252620 8 C 4.196356 2.847182 2.459491 3.818831 4.556316 9 C 3.507632 2.525318 1.554164 2.533124 3.450689 10 C 2.533008 1.553089 2.527870 3.529608 3.466786 11 C 3.820282 2.464188 2.839830 4.201519 4.561218 12 H 2.830363 2.171224 3.464513 4.361853 4.020407 13 H 4.337628 3.463361 2.172527 2.819523 3.995423 14 C 2.911994 2.521709 2.968223 3.506125 3.429609 15 H 2.562704 2.775329 3.378223 3.503347 3.043106 16 H 3.907793 3.456862 3.940129 4.562512 4.491928 17 C 3.454249 2.948757 2.522476 2.925353 3.402672 18 H 3.410413 3.330747 2.761273 2.559118 2.977449 19 H 4.515060 3.934149 3.459031 3.909397 4.457644 20 H 5.225959 3.841612 3.290359 4.633505 5.513678 21 H 4.641550 3.296548 3.832018 5.229137 5.521612 22 H 3.167552 2.191759 1.080573 2.127371 3.089357 23 H 2.126954 1.080998 2.190693 3.151833 3.076504 6 7 8 9 10 6 O 0.000000 7 O 4.472102 0.000000 8 C 4.535758 5.137357 0.000000 9 C 3.114855 4.590809 1.515716 0.000000 10 C 4.622622 3.099533 2.390591 2.587240 0.000000 11 C 5.148904 4.531118 1.319665 2.389485 1.516119 12 H 5.505686 2.984496 3.318317 3.666623 1.079837 13 H 2.986368 5.472420 2.178223 1.079794 3.666636 14 C 4.405398 3.454473 2.858049 2.539793 1.552311 15 H 4.392101 2.854585 3.852220 3.295258 2.178134 16 H 5.408314 4.288029 3.224378 3.251400 2.154566 17 C 3.502709 4.328321 2.478381 1.552547 2.536863 18 H 2.908062 4.270609 3.427266 2.176903 3.275566 19 H 4.318865 5.333016 2.742788 2.156860 3.267235 20 H 5.196415 6.186938 1.071347 2.263022 3.414304 21 H 6.194068 5.202420 2.116443 3.413196 2.262885 22 H 2.786347 4.297416 2.747856 2.169156 3.284474 23 H 4.275714 2.794947 3.289899 3.296712 2.167990 11 12 13 14 15 11 C 0.000000 12 H 2.178633 0.000000 13 H 3.317412 4.745665 0.000000 14 C 2.472776 2.186037 3.490123 0.000000 15 H 3.424626 2.512657 4.185381 1.083182 0.000000 16 H 2.717766 2.494926 4.133489 1.081206 1.744023 17 C 2.864041 3.488534 2.185574 1.558930 2.196406 18 H 3.848196 4.165066 2.519621 2.194838 2.339744 19 H 3.257132 4.152780 2.486593 2.184469 2.899589 20 H 2.116689 4.266020 2.492619 3.844110 4.869527 21 H 1.071279 2.492382 4.265166 3.293335 4.213980 22 H 3.261113 4.149128 2.464297 3.964961 4.433449 23 H 2.767487 2.453639 4.165167 3.462578 3.734641 16 17 18 19 20 16 H 0.000000 17 C 2.183832 0.000000 18 H 2.912276 1.083311 0.000000 19 H 2.310258 1.081390 1.743036 0.000000 20 H 4.062341 3.301230 4.223871 3.304896 0.000000 21 H 3.277215 3.852129 4.868216 4.101760 2.524989 22 H 4.876897 3.464141 3.730873 4.287348 3.319816 23 H 4.284370 3.955867 4.391687 4.887413 4.149318 21 22 23 21 H 0.000000 22 H 4.113949 0.000000 23 H 3.341323 2.367844 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.405586 1.164785 -0.197023 2 6 0 0.106487 0.754983 -0.862251 3 6 0 0.125010 -0.779288 -0.841574 4 6 0 1.444548 -1.140642 -0.189031 5 8 0 2.101824 0.025588 0.165060 6 8 0 1.902328 -2.214930 0.035693 7 8 0 1.818306 2.256382 0.032880 8 6 0 -2.324251 -0.709066 -0.628767 9 6 0 -1.076719 -1.306290 -0.008782 10 6 0 -1.121592 1.279848 -0.069519 11 6 0 -2.345354 0.609985 -0.663074 12 1 0 -1.160226 2.357498 -0.126315 13 1 0 -1.078758 -2.386078 -0.011488 14 6 0 -1.000510 0.803617 1.402967 15 1 0 -0.117631 1.230639 1.862813 16 1 0 -1.858197 1.166764 1.952060 17 6 0 -0.956169 -0.754303 1.437310 18 1 0 -0.040122 -1.107597 1.895135 19 1 0 -1.778056 -1.140978 2.024157 20 1 0 -3.114707 -1.334276 -0.992188 21 1 0 -3.155462 1.189542 -1.057379 22 1 0 0.094780 -1.210595 -1.831876 23 1 0 0.086496 1.156996 -1.865517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2783385 0.9308448 0.6870888 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.6103916203 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003900 -0.000132 0.004468 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=46075041. 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(RHF) = -605.718707897 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0018 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 -0.000305203 -0.000055173 0.000232767 2 6 -0.000487954 -0.000431048 -0.000048724 3 6 0.000503472 -0.000011425 0.000520961 4 6 -0.000319538 0.000031586 -0.000453780 5 8 0.000440883 0.000038782 -0.000434981 6 8 0.000188071 0.000075082 0.000380505 7 8 -0.000042388 0.000100703 0.000049258 8 6 -0.000452245 -0.000023792 0.000277134 9 6 0.000066195 0.000227249 -0.000466765 10 6 -0.000022948 0.000327614 0.000023996 11 6 0.000154647 -0.000216600 0.000181735 12 1 0.000042506 -0.000070665 0.000115442 13 1 0.000016653 -0.000065893 -0.000070125 14 6 0.000261610 -0.000226633 -0.000115907 15 1 -0.000015784 -0.000092105 0.000000630 16 1 -0.000056278 0.000103721 0.000163801 17 6 -0.000217248 0.000085748 0.000003462 18 1 0.000057625 0.000001607 0.000073622 19 1 -0.000043563 -0.000067451 -0.000019190 20 1 -0.000003523 0.000062690 -0.000074676 21 1 -0.000007527 -0.000007509 -0.000073873 22 1 0.000038439 0.000106365 -0.000101706 23 1 0.000204100 0.000107150 -0.000163585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520961 RMS 0.000214160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372747 RMS 0.000084176 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.93D-05 DEPred=-1.86D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.63D-02 DXNew= 2.1082D+00 2.5893D-01 Trust test= 1.04D+00 RLast= 8.63D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00110 0.00589 0.00748 0.01148 0.01474 Eigenvalues --- 0.01984 0.02167 0.02277 0.02962 0.03540 Eigenvalues --- 0.03766 0.04408 0.04710 0.04873 0.04960 Eigenvalues --- 0.05241 0.05320 0.05480 0.05636 0.06014 Eigenvalues --- 0.06402 0.07150 0.07646 0.07850 0.07881 Eigenvalues --- 0.08330 0.09073 0.09394 0.10174 0.10803 Eigenvalues --- 0.12388 0.15968 0.16145 0.16685 0.19163 Eigenvalues --- 0.19791 0.23787 0.24945 0.25814 0.26473 Eigenvalues --- 0.26969 0.27741 0.28462 0.29339 0.30283 Eigenvalues --- 0.31407 0.31462 0.31545 0.31583 0.31756 Eigenvalues --- 0.31833 0.33232 0.34783 0.37096 0.37185 Eigenvalues --- 0.37291 0.37376 0.40372 0.49338 0.51341 Eigenvalues --- 0.61451 1.20125 1.21042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.64104263D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31320 -0.13169 -0.22935 -0.03224 0.08007 Iteration 1 RMS(Cart)= 0.00871122 RMS(Int)= 0.00003626 Iteration 2 RMS(Cart)= 0.00004476 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86474 0.00014 -0.00055 -0.00044 -0.00098 2.86376 R2 2.61413 0.00037 0.00017 0.00073 0.00091 2.61504 R3 2.24772 0.00009 0.00003 -0.00007 -0.00004 2.24768 R4 2.89983 0.00029 -0.00007 -0.00003 -0.00012 2.89971 R5 2.93491 0.00019 0.00025 0.00083 0.00108 2.93599 R6 2.04279 -0.00002 -0.00029 0.00005 -0.00024 2.04255 R7 2.86440 0.00005 -0.00015 0.00006 -0.00010 2.86430 R8 2.93694 -0.00020 0.00007 -0.00101 -0.00094 2.93600 R9 2.04199 0.00001 -0.00013 0.00003 -0.00009 2.04189 R10 2.61676 -0.00008 0.00002 -0.00023 -0.00021 2.61655 R11 2.24723 0.00020 -0.00002 0.00000 -0.00002 2.24722 R12 2.86429 0.00023 0.00036 0.00102 0.00139 2.86568 R13 2.49381 -0.00026 0.00026 -0.00017 0.00010 2.49390 R14 2.02455 -0.00007 0.00010 -0.00009 0.00001 2.02456 R15 2.04051 0.00003 -0.00002 0.00000 -0.00003 2.04049 R16 2.93389 0.00002 0.00007 0.00027 0.00033 2.93422 R17 2.86505 0.00010 0.00043 -0.00035 0.00009 2.86514 R18 2.04060 -0.00006 0.00017 -0.00003 0.00015 2.04074 R19 2.93344 -0.00005 -0.00026 0.00054 0.00028 2.93373 R20 2.02442 0.00000 -0.00005 0.00011 0.00007 2.02449 R21 2.04692 -0.00009 -0.00015 -0.00002 -0.00017 2.04674 R22 2.04318 0.00014 -0.00035 0.00029 -0.00006 2.04312 R23 2.94595 -0.00019 -0.00034 -0.00063 -0.00097 2.94498 R24 2.04716 0.00002 -0.00017 0.00008 -0.00009 2.04707 R25 2.04353 0.00000 0.00010 0.00007 0.00017 2.04370 A1 1.90027 -0.00003 -0.00018 0.00035 0.00018 1.90045 A2 2.25268 0.00007 -0.00007 0.00027 0.00019 2.25286 A3 2.13003 -0.00004 0.00023 -0.00053 -0.00031 2.12972 A4 1.82764 -0.00006 0.00035 -0.00010 0.00025 1.82789 A5 1.94151 0.00005 -0.00110 -0.00005 -0.00114 1.94037 A6 1.89925 -0.00006 0.00012 -0.00002 0.00009 1.89934 A7 1.91831 -0.00005 -0.00039 -0.00041 -0.00083 1.91748 A8 1.96553 0.00000 -0.00037 -0.00084 -0.00120 1.96433 A9 1.91072 0.00011 0.00129 0.00135 0.00265 1.91337 A10 1.82830 0.00001 -0.00020 0.00011 -0.00009 1.82821 A11 1.91444 -0.00008 0.00045 0.00053 0.00096 1.91540 A12 1.96752 0.00003 -0.00048 -0.00085 -0.00133 1.96619 A13 1.94079 0.00011 -0.00052 0.00098 0.00048 1.94126 A14 1.90047 -0.00008 0.00031 -0.00087 -0.00056 1.89991 A15 1.91145 0.00001 0.00039 0.00011 0.00051 1.91196 A16 1.89918 0.00008 0.00009 0.00030 0.00038 1.89956 A17 2.25471 -0.00008 -0.00047 -0.00025 -0.00073 2.25398 A18 2.12915 0.00000 0.00040 -0.00015 0.00024 2.12939 A19 1.96897 -0.00001 -0.00006 -0.00046 -0.00050 1.96847 A20 2.00163 0.00008 -0.00045 0.00038 -0.00008 2.00156 A21 2.11307 -0.00006 0.00030 0.00009 0.00038 2.11345 A22 2.16843 -0.00002 0.00014 -0.00039 -0.00025 2.16817 A23 1.85837 0.00011 0.00059 0.00148 0.00207 1.86044 A24 1.91687 -0.00011 0.00042 -0.00028 0.00015 1.91702 A25 1.89495 0.00010 0.00029 0.00052 0.00081 1.89576 A26 1.97299 0.00003 -0.00055 0.00040 -0.00015 1.97284 A27 1.88054 -0.00017 -0.00068 -0.00212 -0.00280 1.87773 A28 1.93694 0.00004 -0.00004 0.00004 0.00001 1.93695 A29 1.86409 0.00003 -0.00081 -0.00076 -0.00156 1.86253 A30 1.91634 0.00003 -0.00024 0.00058 0.00035 1.91669 A31 1.89528 0.00004 -0.00002 -0.00014 -0.00017 1.89511 A32 1.97302 -0.00005 -0.00023 -0.00068 -0.00091 1.97210 A33 1.87421 -0.00006 0.00079 0.00097 0.00176 1.87596 A34 1.93783 0.00001 0.00048 0.00001 0.00050 1.93833 A35 2.00263 -0.00005 0.00024 -0.00041 -0.00017 2.00246 A36 2.16809 0.00004 -0.00020 0.00040 0.00019 2.16828 A37 2.11234 0.00001 -0.00002 0.00009 0.00006 2.11239 A38 1.92339 0.00000 -0.00032 -0.00122 -0.00152 1.92187 A39 1.89317 0.00001 -0.00048 0.00122 0.00075 1.89392 A40 1.90679 0.00003 0.00043 0.00049 0.00087 1.90766 A41 1.87399 -0.00003 0.00028 -0.00030 -0.00003 1.87396 A42 1.94061 -0.00001 0.00025 -0.00056 -0.00030 1.94031 A43 1.92520 0.00000 -0.00019 0.00040 0.00023 1.92543 A44 1.90983 0.00002 -0.00019 -0.00026 -0.00049 1.90934 A45 1.92127 -0.00004 0.00019 0.00045 0.00066 1.92193 A46 1.89581 0.00001 -0.00092 -0.00140 -0.00231 1.89351 A47 1.93829 0.00004 0.00045 0.00114 0.00160 1.93989 A48 1.92589 -0.00004 0.00023 -0.00049 -0.00025 1.92564 A49 1.87205 0.00000 0.00021 0.00051 0.00071 1.87277 D1 0.00293 0.00010 -0.00322 -0.00180 -0.00501 -0.00208 D2 2.07422 0.00003 -0.00403 -0.00238 -0.00643 2.06779 D3 -2.10254 0.00016 -0.00305 -0.00074 -0.00379 -2.10633 D4 -3.11699 0.00002 -0.00152 -0.00668 -0.00819 -3.12518 D5 -1.04570 -0.00005 -0.00233 -0.00726 -0.00961 -1.05531 D6 1.06072 0.00008 -0.00135 -0.00563 -0.00697 1.05375 D7 0.01495 -0.00014 0.00166 -0.00253 -0.00087 0.01408 D8 3.13669 -0.00006 0.00010 0.00195 0.00205 3.13874 D9 -0.01747 -0.00003 0.00344 0.00494 0.00838 -0.00909 D10 2.06701 0.00007 0.00295 0.00642 0.00937 2.07638 D11 -2.08129 0.00005 0.00344 0.00637 0.00981 -2.07149 D12 -2.10439 -0.00003 0.00474 0.00527 0.01000 -2.09439 D13 -0.01991 0.00007 0.00424 0.00675 0.01099 -0.00892 D14 2.11497 0.00005 0.00474 0.00669 0.01142 2.12640 D15 2.04343 -0.00014 0.00361 0.00441 0.00802 2.05145 D16 -2.15527 -0.00004 0.00312 0.00589 0.00901 -2.14626 D17 -0.02039 -0.00006 0.00361 0.00583 0.00944 -0.01095 D18 -2.96377 0.00001 -0.00267 -0.00469 -0.00735 -2.97112 D19 1.17422 0.00003 -0.00174 -0.00373 -0.00547 1.16875 D20 -0.94751 -0.00003 -0.00218 -0.00401 -0.00620 -0.95371 D21 -0.94776 -0.00006 -0.00312 -0.00509 -0.00821 -0.95597 D22 -3.09296 -0.00004 -0.00220 -0.00413 -0.00633 -3.09929 D23 1.06850 -0.00010 -0.00263 -0.00442 -0.00705 1.06145 D24 1.21975 -0.00002 -0.00296 -0.00551 -0.00848 1.21128 D25 -0.92544 0.00000 -0.00204 -0.00456 -0.00660 -0.93204 D26 -3.04717 -0.00006 -0.00247 -0.00484 -0.00732 -3.05449 D27 0.02683 -0.00004 -0.00265 -0.00661 -0.00926 0.01756 D28 -3.13302 -0.00016 -0.00186 -0.01340 -0.01526 3.13490 D29 -2.03989 -0.00002 -0.00280 -0.00780 -0.01059 -2.05047 D30 1.08345 -0.00014 -0.00201 -0.01460 -0.01659 1.06686 D31 2.13562 -0.00005 -0.00317 -0.00799 -0.01116 2.12447 D32 -1.02423 -0.00016 -0.00238 -0.01478 -0.01716 -1.04138 D33 0.97727 -0.00011 -0.00267 -0.00549 -0.00817 0.96910 D34 3.11919 -0.00007 -0.00273 -0.00425 -0.00697 3.11222 D35 -1.04324 -0.00002 -0.00233 -0.00405 -0.00637 -1.04961 D36 2.99134 -0.00007 -0.00295 -0.00447 -0.00743 2.98391 D37 -1.14992 -0.00003 -0.00300 -0.00323 -0.00624 -1.15616 D38 0.97083 0.00002 -0.00260 -0.00303 -0.00563 0.96520 D39 -1.19064 -0.00010 -0.00263 -0.00485 -0.00749 -1.19812 D40 0.95129 -0.00006 -0.00268 -0.00362 -0.00629 0.94499 D41 3.07204 -0.00001 -0.00228 -0.00341 -0.00569 3.06635 D42 -0.02682 0.00011 0.00068 0.00589 0.00657 -0.02025 D43 3.13146 0.00022 -0.00004 0.01210 0.01207 -3.13966 D44 -1.01603 -0.00004 -0.00026 0.00058 0.00033 -1.01571 D45 -3.12228 0.00000 -0.00086 -0.00030 -0.00116 -3.12344 D46 1.01415 0.00005 0.00004 0.00090 0.00093 1.01508 D47 2.13647 -0.00008 0.00084 -0.00675 -0.00591 2.13056 D48 0.03023 -0.00004 0.00024 -0.00763 -0.00739 0.02284 D49 -2.11652 0.00001 0.00114 -0.00644 -0.00531 -2.12183 D50 -0.00537 -0.00003 0.00128 0.00116 0.00244 -0.00294 D51 -3.12964 -0.00006 0.00060 -0.00387 -0.00328 -3.13292 D52 3.12491 0.00001 0.00014 0.00876 0.00890 3.13381 D53 0.00064 -0.00001 -0.00054 0.00373 0.00318 0.00383 D54 1.06310 0.00007 -0.00337 -0.00446 -0.00784 1.05526 D55 -1.07165 0.00003 -0.00394 -0.00601 -0.00995 -1.08160 D56 -3.11658 0.00004 -0.00376 -0.00607 -0.00983 -3.12642 D57 -0.94301 -0.00002 -0.00386 -0.00537 -0.00922 -0.95223 D58 -3.07777 -0.00007 -0.00442 -0.00691 -0.01132 -3.08909 D59 1.16049 -0.00005 -0.00425 -0.00697 -0.01121 1.14928 D60 -3.11168 0.00003 -0.00268 -0.00445 -0.00713 -3.11881 D61 1.03675 -0.00002 -0.00324 -0.00599 -0.00924 1.02751 D62 -1.00818 0.00000 -0.00307 -0.00606 -0.00912 -1.01731 D63 1.01575 0.00000 0.00008 0.00008 0.00016 1.01590 D64 -2.14256 0.00002 0.00074 0.00494 0.00567 -2.13689 D65 3.12520 0.00003 -0.00090 -0.00012 -0.00102 3.12418 D66 -0.03311 0.00005 -0.00024 0.00474 0.00450 -0.02862 D67 -1.01459 -0.00004 0.00011 0.00015 0.00027 -1.01432 D68 2.11029 -0.00001 0.00077 0.00500 0.00578 2.11607 D69 1.09847 0.00004 -0.00277 -0.00534 -0.00811 1.09036 D70 -3.13780 0.00001 -0.00290 -0.00567 -0.00856 3.13682 D71 -1.03855 0.00004 -0.00316 -0.00417 -0.00732 -1.04587 D72 3.10816 0.00006 -0.00332 -0.00579 -0.00911 3.09905 D73 -1.12811 0.00003 -0.00344 -0.00612 -0.00957 -1.13768 D74 0.97114 0.00006 -0.00370 -0.00462 -0.00832 0.96281 D75 -1.01004 -0.00003 -0.00277 -0.00597 -0.00874 -1.01879 D76 1.03687 -0.00006 -0.00289 -0.00631 -0.00920 1.02767 D77 3.13612 -0.00004 -0.00316 -0.00480 -0.00796 3.12816 D78 -0.01975 0.00004 0.00498 0.00728 0.01226 -0.00749 D79 2.10480 0.00004 0.00539 0.00842 0.01381 2.11861 D80 -2.10481 0.00004 0.00609 0.00946 0.01555 -2.08926 D81 -2.14642 0.00003 0.00492 0.00885 0.01378 -2.13264 D82 -0.02188 0.00003 0.00534 0.00999 0.01533 -0.00655 D83 2.05170 0.00003 0.00603 0.01103 0.01707 2.06877 D84 2.05975 0.00008 0.00454 0.00932 0.01386 2.07361 D85 -2.09889 0.00007 0.00495 0.01046 0.01540 -2.08348 D86 -0.02531 0.00008 0.00564 0.01151 0.01715 -0.00816 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.042769 0.001800 NO RMS Displacement 0.008712 0.001200 NO Predicted change in Energy=-1.222093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478602 -1.760638 -1.912330 2 6 0 -1.415688 -3.249812 -1.638558 3 6 0 0.081855 -3.561003 -1.515696 4 6 0 0.772179 -2.230521 -1.740833 5 8 0 -0.190381 -1.256240 -1.944368 6 8 0 1.933983 -1.976941 -1.733857 7 8 0 -2.431910 -1.066033 -2.065478 8 6 0 -0.521416 -5.318400 0.098913 9 6 0 0.387151 -4.120464 -0.098774 10 6 0 -2.139829 -3.607516 -0.311334 11 6 0 -1.810203 -5.056748 -0.011609 12 1 0 -3.199921 -3.428302 -0.412830 13 1 0 1.435331 -4.367659 -0.020443 14 6 0 -1.535189 -2.745992 0.829860 15 1 0 -1.709551 -1.694861 0.635425 16 1 0 -2.043157 -2.992276 1.751952 17 6 0 -0.011784 -3.050409 0.953266 18 1 0 0.578622 -2.152888 0.814196 19 1 0 0.215843 -3.435795 1.937778 20 1 0 -0.119675 -6.287836 0.314760 21 1 0 -2.585627 -5.786444 0.106597 22 1 0 0.423785 -4.262700 -2.262847 23 1 0 -1.882212 -3.775402 -2.459771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515437 0.000000 3 C 2.415296 1.534461 0.000000 4 C 2.305691 2.415818 1.515723 0.000000 5 O 1.383819 2.359921 2.360043 1.384620 0.000000 6 O 3.424087 3.584631 2.446880 1.189176 2.253142 7 O 1.189423 2.446193 3.584152 3.424560 2.252842 8 C 4.197496 2.845625 2.461574 3.820086 4.559137 9 C 3.512662 2.525708 1.553664 2.533079 3.455943 10 C 2.532068 1.553659 2.527554 3.524113 3.463473 11 C 3.819298 2.463254 2.842431 4.200770 4.561057 12 H 2.827109 2.172039 3.464675 4.356127 4.015071 13 H 4.343593 3.463552 2.172183 2.822565 4.003169 14 C 2.914401 2.522143 2.963226 3.492581 3.424064 15 H 2.559046 2.770420 3.364363 3.477429 3.025822 16 H 3.906740 3.457687 3.939117 4.550377 4.484348 17 C 3.467954 2.954363 2.522945 2.923181 3.412804 18 H 3.438019 3.346120 2.767303 2.563527 3.000837 19 H 4.527762 3.935310 3.458340 3.910803 4.470631 20 H 5.225145 3.837277 3.290411 4.634941 5.515943 21 H 4.637746 3.293756 3.834043 5.228045 5.519639 22 H 3.162634 2.190740 1.080523 2.126882 3.085033 23 H 2.126468 1.080870 2.189703 3.154254 3.078004 6 7 8 9 10 6 O 0.000000 7 O 4.472219 0.000000 8 C 4.533583 5.139767 0.000000 9 C 3.108195 4.598323 1.516452 0.000000 10 C 4.612839 3.101849 2.390541 2.587262 0.000000 11 C 5.144927 4.531081 1.319716 2.390103 1.516166 12 H 5.496228 2.983521 3.317942 3.666715 1.079914 13 H 2.983282 5.480735 2.178765 1.079779 3.666634 14 C 4.381693 3.465451 2.859948 2.539079 1.552462 15 H 4.355273 2.865676 3.850915 3.289187 2.177094 16 H 5.385109 4.293519 3.234051 3.256438 2.155229 17 C 3.486972 4.348284 2.476576 1.552724 2.537352 18 H 2.891459 4.305471 3.426686 2.177505 3.282184 19 H 4.308267 5.352796 2.732979 2.155379 3.261469 20 H 5.195975 6.187018 1.071351 2.263932 3.414254 21 H 6.190837 5.198444 2.116623 3.413954 2.262992 22 H 2.790201 4.290994 2.754237 2.169052 3.287824 23 H 4.280742 2.792546 3.283211 3.292929 2.170331 11 12 13 14 15 11 C 0.000000 12 H 2.178102 0.000000 13 H 3.317893 4.745726 0.000000 14 C 2.474530 2.186586 3.489528 0.000000 15 H 3.425065 2.514927 4.179030 1.083090 0.000000 16 H 2.725152 2.492890 4.139195 1.081175 1.743907 17 C 2.861938 3.489017 2.185726 1.558416 2.195666 18 H 3.849784 4.172488 2.517098 2.195498 2.340402 19 H 3.245375 4.146426 2.488001 2.183901 2.904155 20 H 2.116597 4.265471 2.493489 3.848853 4.870930 21 H 1.071313 2.491585 4.265818 3.297102 4.217609 22 H 3.269448 4.153315 2.462239 3.962679 4.420961 23 H 2.764151 2.459025 4.160190 3.464359 3.733457 16 17 18 19 20 16 H 0.000000 17 C 2.183518 0.000000 18 H 2.908209 1.083265 0.000000 19 H 2.309614 1.081480 1.743530 0.000000 20 H 4.077502 3.301555 4.223133 3.298621 0.000000 21 H 3.287680 3.850637 4.869897 4.089866 2.525005 22 H 4.880408 3.464499 3.734096 4.286288 3.322737 23 H 4.286933 3.958906 4.405351 4.884220 4.137256 21 22 23 21 H 0.000000 22 H 4.122211 0.000000 23 H 3.335466 2.365134 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.415593 1.158253 -0.194478 2 6 0 0.111524 0.761764 -0.856860 3 6 0 0.120111 -0.772647 -0.847936 4 6 0 1.434621 -1.147359 -0.192902 5 8 0 2.103631 0.011771 0.162083 6 8 0 1.877687 -2.226558 0.037666 7 8 0 1.839748 2.245499 0.035120 8 6 0 -2.330815 -0.682062 -0.637925 9 6 0 -1.088357 -1.299506 -0.025806 10 6 0 -1.109172 1.287536 -0.052299 11 6 0 -2.340143 0.637533 -0.653105 12 1 0 -1.138502 2.366220 -0.094686 13 1 0 -1.100597 -2.379076 -0.043178 14 6 0 -0.987211 0.789978 1.413204 15 1 0 -0.094045 1.196561 1.871494 16 1 0 -1.834611 1.160475 1.973190 17 6 0 -0.968117 -0.768249 1.428244 18 1 0 -0.062073 -1.143563 1.888338 19 1 0 -1.801856 -1.148722 2.002455 20 1 0 -3.124277 -1.294682 -1.015954 21 1 0 -3.143508 1.230116 -1.041902 22 1 0 0.092540 -1.194783 -1.842204 23 1 0 0.090197 1.170301 -1.857321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2781978 0.9310301 0.6872065 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.6136037584 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003734 -0.000012 0.004076 Ang= -0.63 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=46075041. 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(RHF) = -605.718720113 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0018 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 -0.000171489 0.000211408 -0.000504791 2 6 -0.000371996 -0.000267815 0.000323128 3 6 0.000281771 -0.000159100 0.000313300 4 6 -0.000347568 0.000240375 0.000499075 5 8 0.000271597 -0.000152112 -0.000411373 6 8 0.000297543 0.000069225 -0.000041173 7 8 -0.000022739 0.000124846 0.000252262 8 6 -0.000329660 0.000064370 -0.000541141 9 6 -0.000048120 0.000059535 0.000055890 10 6 -0.000020540 -0.000071046 -0.000129486 11 6 0.000294878 -0.000192336 0.000051216 12 1 0.000118773 0.000053554 0.000081976 13 1 0.000003332 -0.000056836 -0.000031392 14 6 0.000044154 -0.000171722 -0.000341196 15 1 -0.000032927 0.000053727 0.000126373 16 1 -0.000082520 0.000080842 0.000141093 17 6 0.000135906 -0.000222638 -0.000027124 18 1 -0.000010888 0.000009170 0.000039386 19 1 -0.000031766 0.000112386 -0.000009271 20 1 0.000038208 0.000153550 0.000243598 21 1 0.000018266 0.000026238 0.000038096 22 1 0.000081995 -0.000038976 -0.000143803 23 1 -0.000116211 0.000073355 0.000015359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541141 RMS 0.000198779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385248 RMS 0.000088496 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -1.22D-05 DEPred=-1.22D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 2.1082D+00 2.5408D-01 Trust test= 1.00D+00 RLast= 8.47D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00073 0.00671 0.00784 0.01199 0.01461 Eigenvalues --- 0.02009 0.02208 0.02291 0.02919 0.03570 Eigenvalues --- 0.03841 0.04547 0.04730 0.04855 0.04957 Eigenvalues --- 0.05250 0.05322 0.05475 0.05818 0.06186 Eigenvalues --- 0.06441 0.07303 0.07719 0.07867 0.07912 Eigenvalues --- 0.08758 0.09182 0.09454 0.10189 0.10842 Eigenvalues --- 0.12427 0.15990 0.16174 0.16799 0.19319 Eigenvalues --- 0.19805 0.23818 0.24944 0.25954 0.26507 Eigenvalues --- 0.27207 0.27796 0.28514 0.29546 0.30308 Eigenvalues --- 0.31409 0.31499 0.31543 0.31598 0.31798 Eigenvalues --- 0.31851 0.33308 0.36084 0.37126 0.37190 Eigenvalues --- 0.37306 0.37813 0.42496 0.49312 0.51149 Eigenvalues --- 0.62368 1.20217 1.21516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.13471762D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88294 0.44721 -0.25500 -0.15017 0.07501 Iteration 1 RMS(Cart)= 0.00499084 RMS(Int)= 0.00001518 Iteration 2 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000838 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86376 0.00038 -0.00042 0.00035 -0.00007 2.86369 R2 2.61504 0.00018 0.00001 0.00068 0.00070 2.61574 R3 2.24768 0.00006 0.00000 -0.00004 -0.00004 2.24764 R4 2.89971 0.00039 -0.00016 0.00053 0.00035 2.90006 R5 2.93599 -0.00012 0.00020 0.00013 0.00032 2.93631 R6 2.04255 0.00000 -0.00018 0.00011 -0.00007 2.04248 R7 2.86430 0.00014 -0.00009 0.00012 0.00003 2.86433 R8 2.93600 -0.00018 0.00019 -0.00116 -0.00097 2.93503 R9 2.04189 0.00015 -0.00009 0.00024 0.00015 2.04204 R10 2.61655 -0.00011 0.00002 -0.00030 -0.00027 2.61628 R11 2.24722 0.00031 -0.00004 0.00013 0.00010 2.24732 R12 2.86568 -0.00009 0.00017 0.00048 0.00065 2.86633 R13 2.49390 -0.00027 -0.00009 0.00027 0.00018 2.49409 R14 2.02456 -0.00008 0.00007 -0.00013 -0.00005 2.02451 R15 2.04049 0.00001 -0.00002 0.00000 -0.00002 2.04047 R16 2.93422 -0.00011 -0.00003 0.00011 0.00008 2.93430 R17 2.86514 0.00007 0.00023 -0.00014 0.00010 2.86523 R18 2.04074 -0.00012 0.00015 -0.00017 -0.00002 2.04072 R19 2.93373 -0.00007 -0.00015 0.00022 0.00008 2.93380 R20 2.02449 -0.00003 -0.00003 0.00006 0.00003 2.02452 R21 2.04674 0.00003 -0.00003 0.00007 0.00004 2.04678 R22 2.04312 0.00014 -0.00022 0.00040 0.00018 2.04330 R23 2.94498 0.00001 -0.00021 -0.00034 -0.00055 2.94443 R24 2.04707 0.00000 -0.00008 0.00006 -0.00002 2.04705 R25 2.04370 -0.00006 0.00008 -0.00003 0.00005 2.04376 A1 1.90045 -0.00007 -0.00012 0.00014 0.00001 1.90046 A2 2.25286 0.00010 -0.00009 0.00027 0.00018 2.25304 A3 2.12972 -0.00003 0.00020 -0.00046 -0.00026 2.12946 A4 1.82789 -0.00008 0.00028 -0.00029 -0.00002 1.82787 A5 1.94037 0.00021 -0.00068 0.00108 0.00041 1.94079 A6 1.89934 -0.00009 0.00030 -0.00142 -0.00112 1.89822 A7 1.91748 -0.00010 -0.00029 -0.00025 -0.00056 1.91692 A8 1.96433 0.00013 -0.00015 -0.00005 -0.00019 1.96414 A9 1.91337 -0.00006 0.00051 0.00089 0.00140 1.91477 A10 1.82821 -0.00002 -0.00015 0.00016 0.00000 1.82820 A11 1.91540 -0.00002 0.00024 0.00040 0.00063 1.91602 A12 1.96619 0.00004 -0.00026 -0.00067 -0.00093 1.96526 A13 1.94126 0.00006 -0.00046 0.00059 0.00014 1.94141 A14 1.89991 -0.00002 0.00022 -0.00022 0.00000 1.89992 A15 1.91196 -0.00004 0.00037 -0.00023 0.00014 1.91210 A16 1.89956 0.00006 0.00003 0.00025 0.00025 1.89981 A17 2.25398 -0.00001 -0.00026 -0.00013 -0.00038 2.25360 A18 2.12939 -0.00004 0.00025 -0.00006 0.00020 2.12959 A19 1.96847 0.00012 -0.00003 -0.00007 -0.00010 1.96837 A20 2.00156 0.00013 -0.00029 0.00047 0.00017 2.00172 A21 2.11345 -0.00015 0.00025 -0.00045 -0.00021 2.11324 A22 2.16817 0.00002 0.00002 -0.00004 -0.00004 2.16814 A23 1.86044 -0.00005 0.00057 -0.00005 0.00052 1.86096 A24 1.91702 -0.00002 0.00030 -0.00002 0.00028 1.91730 A25 1.89576 0.00008 0.00000 0.00041 0.00040 1.89616 A26 1.97284 0.00002 -0.00028 0.00016 -0.00012 1.97272 A27 1.87773 -0.00001 -0.00038 -0.00074 -0.00112 1.87661 A28 1.93695 -0.00001 -0.00018 0.00023 0.00005 1.93700 A29 1.86253 0.00000 -0.00071 0.00004 -0.00067 1.86186 A30 1.91669 -0.00001 -0.00018 0.00072 0.00053 1.91722 A31 1.89511 0.00005 -0.00002 -0.00009 -0.00011 1.89500 A32 1.97210 0.00006 -0.00016 -0.00020 -0.00035 1.97175 A33 1.87596 -0.00004 0.00082 -0.00002 0.00080 1.87676 A34 1.93833 -0.00005 0.00024 -0.00045 -0.00020 1.93813 A35 2.00246 -0.00004 0.00015 -0.00041 -0.00026 2.00220 A36 2.16828 0.00002 -0.00020 0.00039 0.00021 2.16848 A37 2.11239 0.00002 -0.00001 0.00003 0.00004 2.11243 A38 1.92187 0.00003 -0.00016 -0.00051 -0.00066 1.92121 A39 1.89392 0.00002 -0.00028 0.00092 0.00064 1.89456 A40 1.90766 0.00003 0.00019 0.00032 0.00048 1.90814 A41 1.87396 -0.00006 0.00026 -0.00071 -0.00046 1.87350 A42 1.94031 0.00001 0.00007 -0.00027 -0.00019 1.94011 A43 1.92543 -0.00003 -0.00009 0.00027 0.00019 1.92562 A44 1.90934 -0.00002 -0.00014 -0.00002 -0.00019 1.90915 A45 1.92193 0.00002 0.00011 0.00009 0.00021 1.92214 A46 1.89351 0.00007 -0.00053 -0.00025 -0.00078 1.89273 A47 1.93989 0.00002 0.00025 0.00043 0.00068 1.94057 A48 1.92564 -0.00005 0.00013 -0.00037 -0.00023 1.92541 A49 1.87277 -0.00003 0.00017 0.00011 0.00028 1.87305 D1 -0.00208 0.00001 -0.00262 0.00090 -0.00172 -0.00380 D2 2.06779 -0.00005 -0.00315 0.00098 -0.00219 2.06560 D3 -2.10633 -0.00005 -0.00275 0.00183 -0.00092 -2.10725 D4 -3.12518 0.00013 -0.00192 0.00393 0.00201 -3.12317 D5 -1.05531 0.00007 -0.00245 0.00401 0.00155 -1.05376 D6 1.05375 0.00007 -0.00205 0.00486 0.00282 1.05657 D7 0.01408 -0.00012 0.00212 -0.00647 -0.00436 0.00971 D8 3.13874 -0.00023 0.00147 -0.00924 -0.00777 3.13096 D9 -0.00909 0.00009 0.00215 0.00427 0.00642 -0.00267 D10 2.07638 0.00014 0.00164 0.00525 0.00690 2.08329 D11 -2.07149 0.00011 0.00211 0.00479 0.00690 -2.06459 D12 -2.09439 -0.00006 0.00294 0.00329 0.00622 -2.08817 D13 -0.00892 -0.00001 0.00244 0.00427 0.00671 -0.00221 D14 2.12640 -0.00004 0.00290 0.00381 0.00670 2.13310 D15 2.05145 -0.00001 0.00260 0.00237 0.00496 2.05641 D16 -2.14626 0.00005 0.00210 0.00335 0.00545 -2.14081 D17 -0.01095 0.00001 0.00256 0.00288 0.00544 -0.00550 D18 -2.97112 0.00004 -0.00175 -0.00299 -0.00472 -2.97584 D19 1.16875 -0.00002 -0.00100 -0.00320 -0.00419 1.16455 D20 -0.95371 0.00002 -0.00117 -0.00303 -0.00420 -0.95791 D21 -0.95597 0.00000 -0.00198 -0.00286 -0.00484 -0.96081 D22 -3.09929 -0.00006 -0.00124 -0.00307 -0.00431 -3.10360 D23 1.06145 -0.00002 -0.00141 -0.00290 -0.00432 1.05713 D24 1.21128 0.00006 -0.00202 -0.00249 -0.00451 1.20677 D25 -0.93204 0.00000 -0.00128 -0.00270 -0.00398 -0.93602 D26 -3.05449 0.00004 -0.00145 -0.00253 -0.00399 -3.05848 D27 0.01756 -0.00016 -0.00104 -0.00817 -0.00921 0.00836 D28 3.13490 0.00002 -0.00050 -0.00519 -0.00569 3.12920 D29 -2.05047 -0.00016 -0.00101 -0.00904 -0.01002 -2.06050 D30 1.06686 0.00002 -0.00047 -0.00606 -0.00651 1.06035 D31 2.12447 -0.00014 -0.00132 -0.00898 -0.01029 2.11417 D32 -1.04138 0.00004 -0.00078 -0.00600 -0.00678 -1.04816 D33 0.96910 0.00000 -0.00165 -0.00299 -0.00464 0.96447 D34 3.11222 -0.00002 -0.00147 -0.00283 -0.00430 3.10792 D35 -1.04961 0.00000 -0.00151 -0.00230 -0.00380 -1.05341 D36 2.98391 0.00000 -0.00196 -0.00221 -0.00418 2.97974 D37 -1.15616 -0.00002 -0.00177 -0.00205 -0.00384 -1.15999 D38 0.96520 0.00000 -0.00181 -0.00152 -0.00334 0.96186 D39 -1.19812 -0.00002 -0.00173 -0.00226 -0.00399 -1.20211 D40 0.94499 -0.00004 -0.00155 -0.00210 -0.00365 0.94134 D41 3.06635 -0.00001 -0.00159 -0.00157 -0.00315 3.06320 D42 -0.02025 0.00018 -0.00066 0.00937 0.00872 -0.01153 D43 -3.13966 0.00001 -0.00114 0.00665 0.00552 -3.13414 D44 -1.01571 -0.00008 0.00073 -0.00240 -0.00166 -1.01737 D45 -3.12344 -0.00004 0.00015 -0.00244 -0.00229 -3.12572 D46 1.01508 -0.00003 0.00084 -0.00231 -0.00148 1.01360 D47 2.13056 0.00006 0.00394 0.00350 0.00745 2.13801 D48 0.02284 0.00011 0.00336 0.00346 0.00682 0.02966 D49 -2.12183 0.00012 0.00405 0.00359 0.00763 -2.11421 D50 -0.00294 0.00004 -0.00053 0.00445 0.00391 0.00098 D51 -3.13292 0.00009 0.00192 0.00308 0.00500 -3.12792 D52 3.13381 -0.00011 -0.00386 -0.00166 -0.00552 3.12828 D53 0.00383 -0.00006 -0.00140 -0.00303 -0.00444 -0.00061 D54 1.05526 0.00002 -0.00163 -0.00318 -0.00482 1.05045 D55 -1.08160 0.00000 -0.00192 -0.00376 -0.00568 -1.08728 D56 -3.12642 -0.00002 -0.00188 -0.00379 -0.00568 -3.13210 D57 -0.95223 0.00005 -0.00210 -0.00294 -0.00505 -0.95727 D58 -3.08909 0.00003 -0.00239 -0.00352 -0.00591 -3.09500 D59 1.14928 0.00001 -0.00235 -0.00356 -0.00591 1.14337 D60 -3.11881 0.00004 -0.00137 -0.00279 -0.00417 -3.12298 D61 1.02751 0.00002 -0.00166 -0.00337 -0.00503 1.02248 D62 -1.01731 0.00000 -0.00163 -0.00341 -0.00504 -1.02234 D63 1.01590 0.00005 0.00106 -0.00258 -0.00153 1.01437 D64 -2.13689 0.00000 -0.00131 -0.00126 -0.00258 -2.13947 D65 3.12418 0.00006 0.00025 -0.00178 -0.00153 3.12265 D66 -0.02862 0.00001 -0.00212 -0.00046 -0.00257 -0.03119 D67 -1.01432 0.00001 0.00103 -0.00249 -0.00145 -1.01577 D68 2.11607 -0.00004 -0.00134 -0.00117 -0.00250 2.11357 D69 1.09036 0.00000 -0.00167 -0.00313 -0.00480 1.08556 D70 3.13682 -0.00004 -0.00162 -0.00375 -0.00535 3.13147 D71 -1.04587 -0.00004 -0.00178 -0.00268 -0.00445 -1.05032 D72 3.09905 0.00001 -0.00208 -0.00314 -0.00523 3.09382 D73 -1.13768 -0.00004 -0.00203 -0.00375 -0.00578 -1.14346 D74 0.96281 -0.00004 -0.00219 -0.00268 -0.00488 0.95794 D75 -1.01879 0.00002 -0.00158 -0.00368 -0.00526 -1.02405 D76 1.02767 -0.00002 -0.00152 -0.00430 -0.00581 1.02186 D77 3.12816 -0.00003 -0.00168 -0.00323 -0.00491 3.12326 D78 -0.00749 0.00001 0.00259 0.00486 0.00745 -0.00004 D79 2.11861 0.00003 0.00280 0.00523 0.00803 2.12664 D80 -2.08926 -0.00002 0.00326 0.00541 0.00867 -2.08059 D81 -2.13264 -0.00005 0.00262 0.00546 0.00808 -2.12456 D82 -0.00655 -0.00003 0.00283 0.00583 0.00866 0.00212 D83 2.06877 -0.00009 0.00329 0.00601 0.00930 2.07807 D84 2.07361 0.00004 0.00231 0.00635 0.00866 2.08226 D85 -2.08348 0.00006 0.00252 0.00672 0.00924 -2.07424 D86 -0.00816 0.00000 0.00298 0.00690 0.00988 0.00171 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.022889 0.001800 NO RMS Displacement 0.004990 0.001200 NO Predicted change in Energy=-8.561644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482372 -1.763297 -1.918553 2 6 0 -1.416299 -3.251308 -1.639447 3 6 0 0.082088 -3.558883 -1.515461 4 6 0 0.769164 -2.225959 -1.736146 5 8 0 -0.194993 -1.255721 -1.950200 6 8 0 1.930152 -1.968740 -1.721744 7 8 0 -2.437056 -1.070774 -2.072390 8 6 0 -0.522112 -5.319458 0.095846 9 6 0 0.387770 -4.121875 -0.100586 10 6 0 -2.139044 -3.606357 -0.310550 11 6 0 -1.810961 -5.055957 -0.010659 12 1 0 -3.199113 -3.426034 -0.410176 13 1 0 1.435704 -4.370405 -0.023342 14 6 0 -1.531444 -2.744068 0.828548 15 1 0 -1.700792 -1.692884 0.629896 16 1 0 -2.041656 -2.984023 1.751179 17 6 0 -0.009805 -3.054594 0.954843 18 1 0 0.584890 -2.159018 0.821723 19 1 0 0.213251 -3.445965 1.938070 20 1 0 -0.121343 -6.288302 0.315980 21 1 0 -2.587280 -5.784052 0.111632 22 1 0 0.426046 -4.257404 -2.264767 23 1 0 -1.881192 -3.779799 -2.459673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515402 0.000000 3 C 2.415397 1.534646 0.000000 4 C 2.305805 2.415976 1.515737 0.000000 5 O 1.384189 2.360196 2.360154 1.384478 0.000000 6 O 3.424363 3.584758 2.446722 1.189228 2.253183 7 O 1.189402 2.446245 3.584263 3.424523 2.252993 8 C 4.198355 2.843951 2.461909 3.820121 4.561499 9 C 3.516436 2.525993 1.553149 2.532788 3.460567 10 C 2.532541 1.553830 2.527349 3.520723 3.463131 11 C 3.819639 2.462817 2.844169 4.200385 4.562342 12 H 2.826145 2.172570 3.464907 4.352653 4.013311 13 H 4.347873 3.463826 2.171927 2.824291 4.009141 14 C 2.917342 2.522211 2.960031 3.484090 3.423845 15 H 2.558761 2.767587 3.356064 3.461648 3.019178 16 H 3.907673 3.458158 3.938488 4.542775 4.483012 17 C 3.477399 2.957577 2.522926 2.921446 3.421917 18 H 3.455326 3.354879 2.770354 2.565372 3.017900 19 H 4.536524 3.935982 3.457865 3.911178 4.481348 20 H 5.226969 3.837178 3.293219 4.637548 5.519771 21 H 4.637774 3.294278 3.837231 5.228769 5.520867 22 H 3.159508 2.190318 1.080601 2.126955 3.081355 23 H 2.125594 1.080832 2.189705 3.156310 3.077954 6 7 8 9 10 6 O 0.000000 7 O 4.472337 0.000000 8 C 4.532609 5.139998 0.000000 9 C 3.105332 4.601833 1.516798 0.000000 10 C 4.607777 3.101947 2.390469 2.587398 0.000000 11 C 5.143408 4.530388 1.319814 2.390609 1.516217 12 H 5.491200 2.981768 3.317747 3.666847 1.079902 13 H 2.982791 5.484928 2.178979 1.079768 3.666753 14 C 4.368955 3.469220 2.861510 2.538705 1.552502 15 H 4.334751 2.869051 3.850524 3.285680 2.176667 16 H 5.372826 4.293780 3.240895 3.259732 2.155808 17 C 3.479458 4.357893 2.475872 1.552767 2.537581 18 H 2.883602 4.323462 3.426475 2.177687 3.285825 19 H 4.303973 5.361852 2.728466 2.154862 3.258114 20 H 5.198035 6.187846 1.071323 2.264095 3.414159 21 H 6.190724 5.196876 2.116841 3.414497 2.263075 22 H 2.791987 4.288237 2.756711 2.168758 3.289759 23 H 4.283785 2.792453 3.278463 3.290971 2.171474 11 12 13 14 15 11 C 0.000000 12 H 2.177895 0.000000 13 H 3.318279 4.745840 0.000000 14 C 2.475324 2.186466 3.489219 0.000000 15 H 3.425304 2.516053 4.175337 1.083111 0.000000 16 H 2.729507 2.491292 4.142826 1.081269 1.743704 17 C 2.860387 3.488972 2.185795 1.558127 2.195286 18 H 3.850353 4.176312 2.515601 2.195723 2.340602 19 H 3.238372 4.142328 2.489199 2.183497 2.906575 20 H 2.116642 4.265271 2.493565 3.848727 4.869401 21 H 1.071330 2.491359 4.266265 3.297008 4.218070 22 H 3.274583 4.156015 2.460928 3.961130 4.413534 23 H 2.762459 2.462214 4.157682 3.465178 3.732719 16 17 18 19 20 16 H 0.000000 17 C 2.183472 0.000000 18 H 2.905729 1.083254 0.000000 19 H 2.309313 1.081509 1.743725 0.000000 20 H 4.082359 3.298098 4.219659 3.289681 0.000000 21 H 3.290287 3.847639 4.869062 4.079890 2.525247 22 H 4.882508 3.464478 3.735623 4.285738 3.329330 23 H 4.288389 3.960672 4.413168 4.882446 4.134477 21 22 23 21 H 0.000000 22 H 4.130141 0.000000 23 H 3.335745 2.364200 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.421702 1.155086 -0.194839 2 6 0 0.114154 0.765139 -0.854159 3 6 0 0.117804 -0.769498 -0.850561 4 6 0 1.429121 -1.150707 -0.192846 5 8 0 2.106382 0.004858 0.157534 6 8 0 1.865334 -2.232300 0.039829 7 8 0 1.849505 2.240010 0.038830 8 6 0 -2.333363 -0.667954 -0.644498 9 6 0 -1.094560 -1.296076 -0.034986 10 6 0 -1.102649 1.291295 -0.043642 11 6 0 -2.337412 0.651848 -0.648111 12 1 0 -1.127122 2.370374 -0.077941 13 1 0 -1.112349 -2.375409 -0.059968 14 6 0 -0.980527 0.782557 1.418047 15 1 0 -0.081832 1.177844 1.875457 16 1 0 -1.822023 1.157410 1.984186 17 6 0 -0.975634 -0.775555 1.423094 18 1 0 -0.075496 -1.162731 1.884921 19 1 0 -1.815994 -1.151887 1.990395 20 1 0 -3.132017 -1.274003 -1.022108 21 1 0 -3.139348 1.251222 -1.029424 22 1 0 0.092375 -1.187189 -1.846848 23 1 0 0.092227 1.177003 -1.853202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2782160 0.9309608 0.6871288 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.5799437750 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001942 0.000051 0.002078 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=46075041. 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(RHF) = -605.718727883 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0018 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 -0.000028020 0.000437417 0.000085441 2 6 -0.000264358 -0.000092809 0.000210193 3 6 0.000164164 -0.000123698 0.000410384 4 6 -0.000268416 0.000134400 -0.000134617 5 8 0.000102722 -0.000201883 -0.000269730 6 8 0.000235607 0.000111035 0.000116927 7 8 -0.000011087 0.000062171 -0.000015560 8 6 -0.000389333 0.000272429 0.000181552 9 6 -0.000203746 -0.000192048 0.000002066 10 6 -0.000048694 -0.000162476 -0.000344366 11 6 0.000502302 -0.000155781 -0.000035621 12 1 0.000120418 0.000096116 0.000008181 13 1 -0.000000951 -0.000049897 -0.000027658 14 6 -0.000067362 -0.000077747 -0.000328528 15 1 -0.000039854 0.000072490 0.000145660 16 1 -0.000057921 0.000040098 0.000063841 17 6 0.000255923 -0.000353221 -0.000002029 18 1 -0.000030584 0.000005952 0.000017229 19 1 -0.000000336 0.000166712 -0.000004338 20 1 0.000056897 0.000066004 -0.000048527 21 1 0.000044341 0.000022093 -0.000023237 22 1 0.000134822 0.000014582 -0.000151845 23 1 -0.000206534 -0.000091939 0.000144581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502302 RMS 0.000176174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408441 RMS 0.000086880 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -7.77D-06 DEPred=-8.56D-06 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 5.25D-02 DXNew= 2.1082D+00 1.5735D-01 Trust test= 9.08D-01 RLast= 5.25D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00080 0.00592 0.00854 0.01041 0.01546 Eigenvalues --- 0.02031 0.02207 0.02468 0.02916 0.03578 Eigenvalues --- 0.04004 0.04567 0.04760 0.04876 0.04992 Eigenvalues --- 0.05267 0.05333 0.05460 0.05830 0.06277 Eigenvalues --- 0.06527 0.07457 0.07810 0.07870 0.07973 Eigenvalues --- 0.08878 0.09228 0.09715 0.10291 0.10862 Eigenvalues --- 0.12418 0.15989 0.16160 0.16869 0.19754 Eigenvalues --- 0.20283 0.23884 0.24957 0.25977 0.26511 Eigenvalues --- 0.27349 0.27891 0.28740 0.29773 0.30298 Eigenvalues --- 0.31406 0.31517 0.31542 0.31604 0.31833 Eigenvalues --- 0.31922 0.33304 0.36278 0.37154 0.37187 Eigenvalues --- 0.37333 0.38050 0.42052 0.48819 0.51016 Eigenvalues --- 0.62232 1.20205 1.20966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.31670096D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16962 0.01520 -0.33772 0.02308 0.12981 Iteration 1 RMS(Cart)= 0.00226744 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86369 0.00041 0.00021 0.00046 0.00067 2.86437 R2 2.61574 0.00000 0.00025 0.00011 0.00035 2.61609 R3 2.24764 0.00005 0.00000 -0.00001 -0.00001 2.24763 R4 2.90006 0.00030 0.00020 0.00050 0.00072 2.90078 R5 2.93631 -0.00033 0.00007 -0.00164 -0.00156 2.93475 R6 2.04248 0.00002 0.00008 -0.00005 0.00003 2.04250 R7 2.86433 0.00016 0.00004 0.00018 0.00021 2.86454 R8 2.93503 -0.00003 -0.00041 -0.00001 -0.00042 2.93461 R9 2.04204 0.00014 0.00006 0.00024 0.00031 2.04235 R10 2.61628 -0.00010 -0.00008 -0.00022 -0.00032 2.61597 R11 2.24732 0.00026 0.00005 0.00015 0.00020 2.24752 R12 2.86633 -0.00020 0.00024 -0.00050 -0.00026 2.86607 R13 2.49409 -0.00037 -0.00009 -0.00029 -0.00039 2.49369 R14 2.02451 -0.00005 -0.00007 0.00003 -0.00003 2.02447 R15 2.04047 0.00001 0.00002 -0.00003 -0.00002 2.04045 R16 2.93430 -0.00014 0.00003 -0.00042 -0.00039 2.93391 R17 2.86523 0.00008 -0.00006 0.00046 0.00040 2.86563 R18 2.04072 -0.00010 -0.00009 0.00000 -0.00009 2.04063 R19 2.93380 -0.00008 0.00013 -0.00006 0.00007 2.93387 R20 2.02452 -0.00005 0.00002 -0.00012 -0.00010 2.02442 R21 2.04678 0.00005 -0.00002 0.00019 0.00017 2.04695 R22 2.04330 0.00007 0.00018 -0.00006 0.00012 2.04342 R23 2.94443 0.00012 -0.00013 0.00029 0.00016 2.94460 R24 2.04705 -0.00001 0.00005 -0.00010 -0.00005 2.04700 R25 2.04376 -0.00006 -0.00002 -0.00001 -0.00003 2.04372 A1 1.90046 -0.00007 0.00009 -0.00048 -0.00038 1.90009 A2 2.25304 0.00009 0.00012 0.00015 0.00027 2.25331 A3 2.12946 -0.00001 -0.00020 0.00031 0.00010 2.12957 A4 1.82787 -0.00007 -0.00020 0.00028 0.00009 1.82796 A5 1.94079 0.00016 0.00038 0.00070 0.00106 1.94185 A6 1.89822 0.00001 -0.00045 -0.00019 -0.00064 1.89758 A7 1.91692 -0.00003 0.00002 -0.00051 -0.00048 1.91644 A8 1.96414 0.00011 -0.00022 0.00049 0.00026 1.96440 A9 1.91477 -0.00016 0.00045 -0.00070 -0.00025 1.91452 A10 1.82820 -0.00004 0.00010 -0.00032 -0.00023 1.82798 A11 1.91602 -0.00006 -0.00004 0.00054 0.00052 1.91654 A12 1.96526 0.00006 -0.00011 -0.00026 -0.00038 1.96489 A13 1.94141 0.00016 0.00052 0.00010 0.00062 1.94202 A14 1.89992 -0.00008 -0.00025 -0.00054 -0.00079 1.89913 A15 1.91210 -0.00003 -0.00019 0.00044 0.00024 1.91235 A16 1.89981 0.00004 0.00008 0.00015 0.00022 1.90003 A17 2.25360 0.00002 -0.00001 -0.00038 -0.00038 2.25322 A18 2.12959 -0.00006 -0.00009 0.00025 0.00017 2.12976 A19 1.96837 0.00014 -0.00006 0.00044 0.00036 1.96873 A20 2.00172 0.00010 0.00022 -0.00017 0.00005 2.00178 A21 2.11324 -0.00013 -0.00017 -0.00024 -0.00041 2.11283 A22 2.16814 0.00003 -0.00006 0.00045 0.00040 2.16853 A23 1.86096 -0.00001 0.00004 0.00113 0.00117 1.86213 A24 1.91730 -0.00001 -0.00011 0.00032 0.00021 1.91751 A25 1.89616 0.00005 0.00019 -0.00037 -0.00017 1.89599 A26 1.97272 0.00001 0.00007 -0.00049 -0.00042 1.97230 A27 1.87661 -0.00002 -0.00031 -0.00083 -0.00113 1.87548 A28 1.93700 -0.00001 0.00011 0.00025 0.00036 1.93736 A29 1.86186 0.00001 0.00014 -0.00074 -0.00059 1.86126 A30 1.91722 -0.00007 0.00032 -0.00031 0.00001 1.91723 A31 1.89500 0.00007 -0.00006 -0.00013 -0.00018 1.89481 A32 1.97175 0.00011 -0.00009 0.00051 0.00042 1.97217 A33 1.87676 -0.00008 -0.00016 0.00078 0.00062 1.87737 A34 1.93813 -0.00003 -0.00015 -0.00014 -0.00029 1.93784 A35 2.00220 0.00003 -0.00017 0.00030 0.00013 2.00233 A36 2.16848 -0.00003 0.00016 -0.00026 -0.00010 2.16839 A37 2.11243 0.00000 0.00003 -0.00006 -0.00003 2.11240 A38 1.92121 0.00003 -0.00018 0.00014 -0.00004 1.92117 A39 1.89456 0.00002 0.00037 -0.00018 0.00018 1.89475 A40 1.90814 0.00000 0.00006 0.00041 0.00050 1.90864 A41 1.87350 -0.00006 -0.00026 -0.00048 -0.00074 1.87276 A42 1.94011 0.00003 -0.00009 0.00013 0.00003 1.94014 A43 1.92562 -0.00002 0.00011 -0.00005 0.00005 1.92567 A44 1.90915 -0.00004 -0.00003 -0.00045 -0.00046 1.90869 A45 1.92214 0.00005 0.00008 -0.00008 -0.00001 1.92213 A46 1.89273 0.00007 -0.00008 0.00059 0.00050 1.89323 A47 1.94057 -0.00001 0.00018 -0.00017 0.00000 1.94057 A48 1.92541 -0.00001 -0.00016 0.00027 0.00010 1.92551 A49 1.87305 -0.00004 0.00001 -0.00012 -0.00010 1.87295 D1 -0.00380 0.00008 0.00189 0.00082 0.00271 -0.00110 D2 2.06560 0.00008 0.00198 0.00074 0.00273 2.06834 D3 -2.10725 -0.00001 0.00249 0.00018 0.00267 -2.10458 D4 -3.12317 0.00001 0.00111 0.00182 0.00293 -3.12024 D5 -1.05376 0.00002 0.00121 0.00174 0.00296 -1.05080 D6 1.05657 -0.00008 0.00171 0.00119 0.00290 1.05946 D7 0.00971 -0.00011 -0.00330 -0.00410 -0.00739 0.00232 D8 3.13096 -0.00005 -0.00259 -0.00502 -0.00760 3.12337 D9 -0.00267 -0.00002 0.00000 0.00232 0.00232 -0.00035 D10 2.08329 0.00012 0.00065 0.00254 0.00318 2.08647 D11 -2.06459 0.00008 0.00030 0.00331 0.00360 -2.06098 D12 -2.08817 -0.00015 -0.00034 0.00160 0.00126 -2.08691 D13 -0.00221 -0.00002 0.00031 0.00181 0.00212 -0.00009 D14 2.13310 -0.00006 -0.00004 0.00259 0.00255 2.13565 D15 2.05641 0.00001 -0.00078 0.00252 0.00175 2.05816 D16 -2.14081 0.00014 -0.00013 0.00273 0.00261 -2.13821 D17 -0.00550 0.00010 -0.00048 0.00351 0.00303 -0.00247 D18 -2.97584 0.00009 -0.00016 -0.00194 -0.00211 -2.97796 D19 1.16455 0.00000 -0.00034 -0.00192 -0.00226 1.16230 D20 -0.95791 0.00003 -0.00031 -0.00148 -0.00179 -0.95970 D21 -0.96081 0.00008 -0.00018 -0.00150 -0.00167 -0.96248 D22 -3.10360 -0.00001 -0.00035 -0.00147 -0.00182 -3.10541 D23 1.05713 0.00002 -0.00033 -0.00103 -0.00135 1.05578 D24 1.20677 0.00008 -0.00014 -0.00169 -0.00183 1.20493 D25 -0.93602 -0.00001 -0.00031 -0.00167 -0.00198 -0.93800 D26 -3.05848 0.00002 -0.00029 -0.00123 -0.00151 -3.06000 D27 0.00836 -0.00005 -0.00188 -0.00478 -0.00666 0.00170 D28 3.12920 -0.00005 -0.00276 -0.00337 -0.00613 3.12308 D29 -2.06050 -0.00003 -0.00216 -0.00529 -0.00745 -2.06795 D30 1.06035 -0.00003 -0.00304 -0.00387 -0.00692 1.05343 D31 2.11417 -0.00004 -0.00209 -0.00554 -0.00763 2.10655 D32 -1.04816 -0.00004 -0.00297 -0.00413 -0.00709 -1.05526 D33 0.96447 -0.00002 -0.00038 -0.00192 -0.00230 0.96217 D34 3.10792 -0.00002 -0.00033 -0.00163 -0.00196 3.10596 D35 -1.05341 -0.00002 -0.00014 -0.00136 -0.00150 -1.05491 D36 2.97974 -0.00002 0.00002 -0.00193 -0.00191 2.97783 D37 -1.15999 -0.00002 0.00007 -0.00164 -0.00157 -1.16156 D38 0.96186 -0.00001 0.00026 -0.00137 -0.00111 0.96075 D39 -1.20211 -0.00004 -0.00008 -0.00226 -0.00234 -1.20445 D40 0.94134 -0.00004 -0.00003 -0.00196 -0.00200 0.93934 D41 3.06320 -0.00003 0.00016 -0.00169 -0.00154 3.06166 D42 -0.01153 0.00010 0.00330 0.00568 0.00897 -0.00256 D43 -3.13414 0.00010 0.00410 0.00439 0.00849 -3.12565 D44 -1.01737 0.00003 -0.00028 0.00362 0.00333 -1.01404 D45 -3.12572 0.00005 -0.00022 0.00276 0.00254 -3.12318 D46 1.01360 0.00007 -0.00019 0.00335 0.00316 1.01676 D47 2.13801 -0.00002 -0.00024 0.00026 0.00002 2.13803 D48 0.02966 0.00000 -0.00017 -0.00060 -0.00077 0.02889 D49 -2.11421 0.00002 -0.00015 -0.00001 -0.00015 -2.11436 D50 0.00098 -0.00002 0.00052 -0.00365 -0.00313 -0.00215 D51 -3.12792 0.00000 -0.00094 -0.00273 -0.00367 -3.13159 D52 3.12828 0.00002 0.00047 -0.00017 0.00030 3.12858 D53 -0.00061 0.00004 -0.00098 0.00074 -0.00024 -0.00086 D54 1.05045 0.00000 -0.00030 -0.00147 -0.00176 1.04868 D55 -1.08728 0.00001 -0.00055 -0.00091 -0.00145 -1.08873 D56 -3.13210 0.00000 -0.00056 -0.00106 -0.00161 -3.13371 D57 -0.95727 0.00000 -0.00028 -0.00218 -0.00246 -0.95973 D58 -3.09500 0.00001 -0.00053 -0.00161 -0.00215 -3.09715 D59 1.14337 0.00000 -0.00054 -0.00176 -0.00231 1.14106 D60 -3.12298 0.00001 -0.00024 -0.00116 -0.00139 -3.12438 D61 1.02248 0.00002 -0.00049 -0.00059 -0.00109 1.02139 D62 -1.02234 0.00001 -0.00050 -0.00074 -0.00124 -1.02359 D63 1.01437 0.00006 -0.00048 0.00322 0.00274 1.01712 D64 -2.13947 0.00005 0.00093 0.00234 0.00327 -2.13620 D65 3.12265 0.00005 -0.00003 0.00264 0.00261 3.12526 D66 -0.03119 0.00003 0.00137 0.00176 0.00313 -0.02806 D67 -1.01577 0.00002 -0.00039 0.00335 0.00295 -1.01282 D68 2.11357 0.00000 0.00101 0.00247 0.00348 2.11705 D69 1.08556 -0.00002 -0.00033 -0.00123 -0.00157 1.08399 D70 3.13147 -0.00005 -0.00053 -0.00184 -0.00238 3.12909 D71 -1.05032 -0.00007 -0.00014 -0.00176 -0.00191 -1.05223 D72 3.09382 -0.00001 -0.00028 -0.00176 -0.00204 3.09178 D73 -1.14346 -0.00005 -0.00048 -0.00236 -0.00284 -1.14631 D74 0.95794 -0.00006 -0.00010 -0.00228 -0.00237 0.95556 D75 -1.02405 0.00004 -0.00060 -0.00068 -0.00128 -1.02533 D76 1.02186 0.00001 -0.00080 -0.00129 -0.00209 1.01977 D77 3.12326 -0.00001 -0.00041 -0.00121 -0.00162 3.12164 D78 -0.00004 -0.00001 0.00051 0.00187 0.00238 0.00234 D79 2.12664 0.00001 0.00070 0.00135 0.00206 2.12869 D80 -2.08059 -0.00005 0.00073 0.00127 0.00200 -2.07859 D81 -2.12456 -0.00007 0.00075 0.00133 0.00208 -2.12248 D82 0.00212 -0.00004 0.00094 0.00081 0.00175 0.00387 D83 2.07807 -0.00011 0.00097 0.00073 0.00169 2.07977 D84 2.08226 0.00000 0.00106 0.00189 0.00295 2.08521 D85 -2.07424 0.00002 0.00125 0.00136 0.00262 -2.07162 D86 0.00171 -0.00004 0.00128 0.00128 0.00256 0.00428 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.013771 0.001800 NO RMS Displacement 0.002268 0.001200 NO Predicted change in Energy=-3.979389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484164 -1.763853 -1.921125 2 6 0 -1.417155 -3.251621 -1.639028 3 6 0 0.081777 -3.558286 -1.514681 4 6 0 0.767748 -2.224579 -1.734839 5 8 0 -0.196560 -1.256651 -1.957420 6 8 0 1.928375 -1.965640 -1.714457 7 8 0 -2.439150 -1.071437 -2.073521 8 6 0 -0.522368 -5.319450 0.097200 9 6 0 0.387975 -4.122637 -0.100703 10 6 0 -2.138701 -3.605873 -0.310234 11 6 0 -1.810840 -5.055919 -0.011193 12 1 0 -3.198660 -3.424700 -0.408972 13 1 0 1.435712 -4.372197 -0.024231 14 6 0 -1.529729 -2.743431 0.828065 15 1 0 -1.697425 -1.692093 0.628337 16 1 0 -2.040811 -2.980963 1.750918 17 6 0 -0.008551 -3.056135 0.955602 18 1 0 0.587473 -2.161282 0.823787 19 1 0 0.213130 -3.448544 1.938709 20 1 0 -0.121546 -6.288381 0.316765 21 1 0 -2.587214 -5.784294 0.108610 22 1 0 0.426362 -4.255503 -2.265149 23 1 0 -1.882074 -3.781409 -2.458421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515758 0.000000 3 C 2.416063 1.535024 0.000000 4 C 2.306097 2.416153 1.515850 0.000000 5 O 1.384376 2.360324 2.360299 1.384311 0.000000 6 O 3.424741 3.584969 2.446703 1.189335 2.253229 7 O 1.189396 2.446725 3.584940 3.424710 2.253219 8 C 4.200114 2.844476 2.462691 3.820863 4.564422 9 C 3.518907 2.526579 1.552927 2.533230 3.464528 10 C 2.533067 1.553003 2.526555 3.519222 3.464676 11 C 3.819981 2.461772 2.843480 4.199591 4.563785 12 H 2.825689 2.171809 3.464347 4.350932 4.013818 13 H 4.350556 3.464405 2.171873 2.825706 4.013497 14 C 2.918852 2.521404 2.957938 3.480817 3.427358 15 H 2.559373 2.766157 3.352725 3.456186 3.021315 16 H 3.908339 3.457446 3.937361 4.539892 4.486233 17 C 3.481808 2.958797 2.522422 2.921061 3.429168 18 H 3.461816 3.357503 2.770520 2.565750 3.027900 19 H 4.540629 3.936598 3.457628 3.911604 4.489105 20 H 5.228406 3.837399 3.293775 4.638363 5.522305 21 H 4.636862 3.292067 3.835843 5.227394 5.521164 22 H 3.158604 2.190516 1.080765 2.126599 3.078285 23 H 2.125453 1.080847 2.190237 3.157349 3.076745 6 7 8 9 10 6 O 0.000000 7 O 4.472561 0.000000 8 C 4.531697 5.141176 0.000000 9 C 3.103171 4.603745 1.516658 0.000000 10 C 4.604706 3.102066 2.390582 2.587478 0.000000 11 C 5.141270 4.530349 1.319606 2.390359 1.516427 12 H 5.488135 2.980843 3.317955 3.666892 1.079854 13 H 2.981794 5.487181 2.178557 1.079760 3.666808 14 C 4.362093 3.470132 2.860911 2.538190 1.552539 15 H 4.325498 2.869740 3.849751 3.284499 2.176739 16 H 5.366016 4.293168 3.241754 3.260509 2.156024 17 C 3.474202 4.361471 2.474561 1.552558 2.538128 18 H 2.877321 4.329273 3.425449 2.177474 3.287076 19 H 4.299615 5.364999 2.726242 2.155034 3.257852 20 H 5.197512 6.188801 1.071305 2.263700 3.414366 21 H 6.188395 5.195636 2.116553 3.414186 2.263208 22 H 2.793345 4.287908 2.759124 2.168860 3.289873 23 H 4.286026 2.793282 3.278044 3.290653 2.170571 11 12 13 14 15 11 C 0.000000 12 H 2.178335 0.000000 13 H 3.317792 4.745859 0.000000 14 C 2.476081 2.186257 3.489001 0.000000 15 H 3.425958 2.516276 4.174368 1.083201 0.000000 16 H 2.731915 2.490510 4.144019 1.081334 1.743355 17 C 2.860432 3.489226 2.185861 1.558214 2.195452 18 H 3.850717 4.177406 2.515311 2.195782 2.340747 19 H 3.237626 4.141556 2.490176 2.183637 2.907304 20 H 2.116657 4.265676 2.492608 3.848517 4.868916 21 H 1.071279 2.491875 4.265629 3.298900 4.219947 22 H 3.275066 4.156490 2.460511 3.959877 4.410647 23 H 2.760140 2.461885 4.157164 3.464468 3.731945 16 17 18 19 20 16 H 0.000000 17 C 2.183634 0.000000 18 H 2.905051 1.083228 0.000000 19 H 2.309577 1.081492 1.743625 0.000000 20 H 4.084041 3.296710 4.218143 3.287459 0.000000 21 H 3.294601 3.848343 4.869941 4.080063 2.525262 22 H 4.882641 3.464227 3.735404 4.285915 3.331528 23 H 4.287708 3.961270 4.415468 4.882154 4.133524 21 22 23 21 H 0.000000 22 H 4.129597 0.000000 23 H 3.331429 2.364529 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.425644 1.152985 -0.194407 2 6 0 0.115705 0.767154 -0.852220 3 6 0 0.115707 -0.767870 -0.851475 4 6 0 1.425951 -1.153112 -0.193713 5 8 0 2.109607 0.000093 0.151324 6 8 0 1.856850 -2.236253 0.042186 7 8 0 1.855423 2.236307 0.043008 8 6 0 -2.335980 -0.660249 -0.645324 9 6 0 -1.098623 -1.293762 -0.038810 10 6 0 -1.098800 1.293715 -0.040106 11 6 0 -2.335147 0.659355 -0.647216 12 1 0 -1.120121 2.372929 -0.070571 13 1 0 -1.119785 -2.372929 -0.067651 14 6 0 -0.977380 0.779859 1.419889 15 1 0 -0.076543 1.170049 1.877677 16 1 0 -1.816329 1.156988 1.988415 17 6 0 -0.979333 -0.778354 1.420835 18 1 0 -0.081384 -1.170688 1.882510 19 1 0 -1.821821 -1.152581 1.986338 20 1 0 -3.135985 -1.263189 -1.024995 21 1 0 -3.134126 1.262068 -1.029327 22 1 0 0.091072 -1.183334 -1.848889 23 1 0 0.093530 1.181193 -1.850374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2782800 0.9308501 0.6869859 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.5492671771 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000897 0.000004 0.001300 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.718732468 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0018 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 0.000145191 0.000258003 0.000169053 2 6 -0.000029558 0.000052651 -0.000074469 3 6 0.000016395 -0.000125862 0.000245867 4 6 -0.000114385 0.000045579 -0.000183906 5 8 -0.000014193 -0.000075701 -0.000113038 6 8 0.000062777 0.000100987 0.000065761 7 8 0.000051778 0.000006769 -0.000083239 8 6 -0.000162073 0.000126123 -0.000373281 9 6 -0.000145546 -0.000142476 0.000308900 10 6 -0.000042148 -0.000176983 -0.000205738 11 6 0.000176370 -0.000039972 0.000166777 12 1 0.000066154 0.000033816 0.000029623 13 1 0.000015686 0.000013335 -0.000025909 14 6 -0.000149834 -0.000058597 -0.000151071 15 1 -0.000015756 0.000018716 0.000092432 16 1 -0.000021934 -0.000008681 0.000034162 17 6 0.000243361 -0.000158271 -0.000017024 18 1 -0.000021717 0.000027367 0.000022059 19 1 -0.000006717 0.000127506 -0.000011620 20 1 0.000008012 0.000041882 -0.000010045 21 1 -0.000003632 0.000028400 0.000098166 22 1 0.000079962 0.000027776 -0.000090628 23 1 -0.000138195 -0.000122367 0.000107169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373281 RMS 0.000120099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227031 RMS 0.000054584 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -4.58D-06 DEPred=-3.98D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 2.1082D+00 9.3033D-02 Trust test= 1.15D+00 RLast= 3.10D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00077 0.00503 0.00862 0.01291 0.01764 Eigenvalues --- 0.02076 0.02230 0.02664 0.02943 0.03611 Eigenvalues --- 0.03985 0.04528 0.04843 0.04984 0.05049 Eigenvalues --- 0.05284 0.05334 0.05427 0.05799 0.06212 Eigenvalues --- 0.06584 0.07437 0.07735 0.07890 0.07950 Eigenvalues --- 0.08804 0.09115 0.09704 0.10304 0.10862 Eigenvalues --- 0.12428 0.15952 0.16109 0.16930 0.19643 Eigenvalues --- 0.20746 0.23838 0.24993 0.26377 0.26549 Eigenvalues --- 0.27217 0.27786 0.28731 0.29706 0.30171 Eigenvalues --- 0.31392 0.31475 0.31549 0.31613 0.31766 Eigenvalues --- 0.31934 0.33233 0.33866 0.37122 0.37195 Eigenvalues --- 0.37314 0.37413 0.38834 0.49557 0.51042 Eigenvalues --- 0.61314 1.19919 1.20759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.26367190D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96172 0.32990 -0.22454 -0.25331 0.18623 Iteration 1 RMS(Cart)= 0.00211225 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86437 0.00023 0.00018 0.00053 0.00072 2.86509 R2 2.61609 -0.00012 0.00021 -0.00019 0.00002 2.61611 R3 2.24763 -0.00003 -0.00001 -0.00003 -0.00004 2.24760 R4 2.90078 0.00011 0.00020 0.00035 0.00056 2.90134 R5 2.93475 -0.00003 0.00002 -0.00050 -0.00047 2.93428 R6 2.04250 0.00004 0.00005 -0.00003 0.00002 2.04252 R7 2.86454 0.00013 0.00002 0.00031 0.00033 2.86487 R8 2.93461 0.00003 -0.00037 0.00003 -0.00034 2.93426 R9 2.04235 0.00007 0.00006 0.00019 0.00025 2.04260 R10 2.61597 -0.00010 -0.00008 -0.00028 -0.00037 2.61560 R11 2.24752 0.00008 0.00004 0.00010 0.00014 2.24766 R12 2.86607 -0.00011 0.00019 -0.00043 -0.00024 2.86583 R13 2.49369 -0.00017 0.00005 -0.00052 -0.00047 2.49323 R14 2.02447 -0.00004 -0.00005 0.00000 -0.00005 2.02443 R15 2.04045 0.00001 0.00001 0.00000 0.00001 2.04046 R16 2.93391 -0.00005 0.00002 -0.00021 -0.00019 2.93372 R17 2.86563 -0.00002 -0.00003 0.00026 0.00023 2.86586 R18 2.04063 -0.00006 -0.00007 -0.00002 -0.00009 2.04054 R19 2.93387 -0.00005 0.00007 -0.00039 -0.00032 2.93355 R20 2.02442 -0.00001 0.00002 -0.00008 -0.00006 2.02436 R21 2.04695 0.00000 0.00000 0.00012 0.00012 2.04707 R22 2.04342 0.00004 0.00014 -0.00007 0.00008 2.04350 R23 2.94460 0.00012 -0.00011 0.00043 0.00032 2.94491 R24 2.04700 0.00001 0.00004 -0.00005 -0.00002 2.04699 R25 2.04372 -0.00006 -0.00001 -0.00008 -0.00009 2.04363 A1 1.90009 0.00004 0.00008 -0.00009 -0.00002 1.90007 A2 2.25331 0.00003 0.00008 0.00008 0.00015 2.25347 A3 2.12957 -0.00007 -0.00017 0.00008 -0.00009 2.12948 A4 1.82796 -0.00008 -0.00017 -0.00002 -0.00019 1.82777 A5 1.94185 0.00013 0.00036 0.00020 0.00055 1.94240 A6 1.89758 0.00003 -0.00054 0.00068 0.00014 1.89772 A7 1.91644 -0.00003 -0.00002 -0.00018 -0.00018 1.91626 A8 1.96440 0.00008 -0.00010 0.00047 0.00036 1.96476 A9 1.91452 -0.00012 0.00044 -0.00107 -0.00063 1.91389 A10 1.82798 -0.00004 0.00008 -0.00023 -0.00015 1.82782 A11 1.91654 -0.00002 0.00003 0.00006 0.00009 1.91664 A12 1.96489 0.00004 -0.00015 0.00003 -0.00013 1.96476 A13 1.94202 0.00011 0.00028 0.00066 0.00094 1.94296 A14 1.89913 -0.00006 -0.00005 -0.00091 -0.00095 1.89818 A15 1.91235 -0.00002 -0.00017 0.00037 0.00020 1.91255 A16 1.90003 0.00005 0.00007 0.00017 0.00023 1.90026 A17 2.25322 0.00006 -0.00001 -0.00016 -0.00017 2.25305 A18 2.12976 -0.00010 -0.00004 -0.00005 -0.00009 2.12967 A19 1.96873 0.00003 -0.00004 0.00018 0.00013 1.96885 A20 2.00178 0.00009 0.00018 0.00004 0.00022 2.00200 A21 2.11283 -0.00007 -0.00017 -0.00026 -0.00043 2.11240 A22 2.16853 -0.00002 -0.00002 0.00017 0.00015 2.16868 A23 1.86213 -0.00008 -0.00015 -0.00019 -0.00034 1.86180 A24 1.91751 -0.00003 -0.00006 0.00001 -0.00005 1.91746 A25 1.89599 0.00007 0.00016 -0.00032 -0.00016 1.89583 A26 1.97230 0.00004 0.00004 -0.00027 -0.00023 1.97207 A27 1.87548 0.00003 -0.00012 0.00059 0.00047 1.87595 A28 1.93736 -0.00002 0.00012 0.00017 0.00029 1.93765 A29 1.86126 0.00000 0.00015 0.00023 0.00039 1.86165 A30 1.91723 0.00000 0.00030 -0.00013 0.00017 1.91740 A31 1.89481 0.00004 -0.00004 0.00006 0.00002 1.89484 A32 1.97217 0.00004 -0.00008 0.00037 0.00030 1.97247 A33 1.87737 -0.00004 -0.00017 -0.00030 -0.00047 1.87690 A34 1.93784 -0.00004 -0.00016 -0.00023 -0.00039 1.93745 A35 2.00233 -0.00002 -0.00016 0.00013 -0.00002 2.00231 A36 2.16839 0.00001 0.00013 -0.00013 0.00001 2.16839 A37 2.11240 0.00000 0.00001 0.00000 0.00002 2.11242 A38 1.92117 0.00002 -0.00013 0.00052 0.00038 1.92155 A39 1.89475 0.00000 0.00027 -0.00044 -0.00018 1.89457 A40 1.90864 0.00003 0.00007 0.00011 0.00020 1.90883 A41 1.87276 -0.00002 -0.00022 -0.00029 -0.00050 1.87226 A42 1.94014 -0.00001 -0.00006 0.00026 0.00019 1.94034 A43 1.92567 -0.00002 0.00008 -0.00018 -0.00011 1.92556 A44 1.90869 -0.00007 0.00000 -0.00025 -0.00024 1.90845 A45 1.92213 0.00005 0.00002 0.00003 0.00005 1.92218 A46 1.89323 0.00006 -0.00003 0.00074 0.00070 1.89393 A47 1.94057 0.00001 0.00012 -0.00037 -0.00025 1.94032 A48 1.92551 -0.00001 -0.00012 0.00018 0.00006 1.92557 A49 1.87295 -0.00004 0.00001 -0.00030 -0.00029 1.87266 D1 -0.00110 0.00005 0.00130 0.00048 0.00178 0.00068 D2 2.06834 0.00004 0.00137 0.00036 0.00173 2.07007 D3 -2.10458 -0.00001 0.00178 -0.00040 0.00138 -2.10320 D4 -3.12024 -0.00002 0.00222 -0.00280 -0.00058 -3.12081 D5 -1.05080 -0.00003 0.00229 -0.00292 -0.00062 -1.05143 D6 1.05946 -0.00008 0.00271 -0.00368 -0.00097 1.05849 D7 0.00232 -0.00006 -0.00272 -0.00242 -0.00514 -0.00281 D8 3.12337 0.00001 -0.00356 0.00058 -0.00298 3.12039 D9 -0.00035 -0.00003 0.00039 0.00138 0.00177 0.00141 D10 2.08647 0.00007 0.00078 0.00206 0.00283 2.08930 D11 -2.06098 0.00005 0.00048 0.00259 0.00307 -2.05792 D12 -2.08691 -0.00013 0.00007 0.00125 0.00131 -2.08559 D13 -0.00009 -0.00003 0.00045 0.00193 0.00238 0.00229 D14 2.13565 -0.00004 0.00015 0.00246 0.00261 2.13826 D15 2.05816 0.00000 -0.00042 0.00243 0.00201 2.06017 D16 -2.13821 0.00010 -0.00003 0.00310 0.00307 -2.13513 D17 -0.00247 0.00008 -0.00033 0.00364 0.00331 0.00084 D18 -2.97796 0.00007 -0.00026 -0.00084 -0.00110 -2.97906 D19 1.16230 0.00002 -0.00044 -0.00136 -0.00180 1.16049 D20 -0.95970 0.00004 -0.00040 -0.00105 -0.00144 -0.96114 D21 -0.96248 0.00003 -0.00026 -0.00086 -0.00112 -0.96360 D22 -3.10541 -0.00002 -0.00044 -0.00138 -0.00182 -3.10723 D23 1.05578 0.00000 -0.00040 -0.00106 -0.00146 1.05432 D24 1.20493 0.00002 -0.00010 -0.00111 -0.00122 1.20372 D25 -0.93800 -0.00003 -0.00028 -0.00164 -0.00192 -0.93992 D26 -3.06000 -0.00001 -0.00024 -0.00132 -0.00156 -3.06155 D27 0.00170 0.00000 -0.00196 -0.00283 -0.00479 -0.00309 D28 3.12308 -0.00002 -0.00127 -0.00490 -0.00617 3.11691 D29 -2.06795 -0.00001 -0.00218 -0.00310 -0.00529 -2.07324 D30 1.05343 -0.00003 -0.00149 -0.00517 -0.00667 1.04676 D31 2.10655 -0.00001 -0.00212 -0.00339 -0.00550 2.10104 D32 -1.05526 -0.00003 -0.00143 -0.00546 -0.00689 -1.06214 D33 0.96217 0.00001 -0.00032 -0.00102 -0.00134 0.96083 D34 3.10596 -0.00001 -0.00040 -0.00146 -0.00186 3.10410 D35 -1.05491 -0.00001 -0.00018 -0.00145 -0.00164 -1.05654 D36 2.97783 0.00002 -0.00004 -0.00088 -0.00092 2.97691 D37 -1.16156 0.00000 -0.00012 -0.00132 -0.00144 -1.16300 D38 0.96075 -0.00001 0.00009 -0.00131 -0.00122 0.95954 D39 -1.20445 0.00000 -0.00003 -0.00134 -0.00138 -1.20582 D40 0.93934 -0.00003 -0.00011 -0.00178 -0.00189 0.93745 D41 3.06166 -0.00003 0.00011 -0.00178 -0.00167 3.05999 D42 -0.00256 0.00004 0.00298 0.00336 0.00634 0.00378 D43 -3.12565 0.00005 0.00235 0.00526 0.00760 -3.11805 D44 -1.01404 -0.00010 -0.00075 -0.00192 -0.00267 -1.01671 D45 -3.12318 -0.00003 -0.00060 -0.00164 -0.00224 -3.12543 D46 1.01676 -0.00005 -0.00070 -0.00210 -0.00279 1.01397 D47 2.13803 -0.00003 -0.00031 0.00219 0.00188 2.13991 D48 0.02889 0.00004 -0.00017 0.00247 0.00231 0.03119 D49 -2.11436 0.00003 -0.00027 0.00202 0.00176 -2.11260 D50 -0.00215 0.00011 0.00114 0.00322 0.00436 0.00221 D51 -3.13159 0.00009 0.00189 0.00260 0.00449 -3.12711 D52 3.12858 0.00003 0.00070 -0.00105 -0.00036 3.12823 D53 -0.00086 0.00002 0.00144 -0.00167 -0.00023 -0.00109 D54 1.04868 0.00001 -0.00044 -0.00065 -0.00109 1.04759 D55 -1.08873 0.00001 -0.00060 -0.00005 -0.00065 -1.08938 D56 -3.13371 -0.00001 -0.00061 -0.00014 -0.00074 -3.13445 D57 -0.95973 0.00005 -0.00029 -0.00058 -0.00086 -0.96059 D58 -3.09715 0.00005 -0.00044 0.00002 -0.00042 -3.09757 D59 1.14106 0.00003 -0.00045 -0.00006 -0.00051 1.14055 D60 -3.12438 0.00000 -0.00033 -0.00075 -0.00108 -3.12546 D61 1.02139 0.00000 -0.00049 -0.00015 -0.00064 1.02075 D62 -1.02359 -0.00002 -0.00050 -0.00023 -0.00073 -1.02431 D63 1.01712 -0.00003 -0.00082 -0.00191 -0.00272 1.01439 D64 -2.13620 -0.00002 -0.00153 -0.00131 -0.00284 -2.13904 D65 3.12526 -0.00001 -0.00039 -0.00169 -0.00208 3.12318 D66 -0.02806 0.00001 -0.00111 -0.00109 -0.00220 -0.03026 D67 -1.01282 -0.00006 -0.00076 -0.00195 -0.00271 -1.01553 D68 2.11705 -0.00005 -0.00148 -0.00135 -0.00283 2.11422 D69 1.08399 0.00001 -0.00038 -0.00030 -0.00068 1.08331 D70 3.12909 0.00000 -0.00056 -0.00061 -0.00118 3.12791 D71 -1.05223 -0.00001 -0.00026 -0.00103 -0.00130 -1.05353 D72 3.09178 0.00001 -0.00031 -0.00016 -0.00046 3.09132 D73 -1.14631 0.00000 -0.00049 -0.00047 -0.00096 -1.14726 D74 0.95556 0.00000 -0.00019 -0.00089 -0.00108 0.95448 D75 -1.02533 0.00001 -0.00062 -0.00004 -0.00066 -1.02599 D76 1.01977 -0.00001 -0.00080 -0.00035 -0.00116 1.01861 D77 3.12164 -0.00001 -0.00050 -0.00078 -0.00128 3.12036 D78 0.00234 -0.00001 0.00065 0.00132 0.00197 0.00432 D79 2.12869 0.00002 0.00075 0.00095 0.00171 2.13040 D80 -2.07859 -0.00004 0.00077 0.00046 0.00122 -2.07737 D81 -2.12248 -0.00005 0.00081 0.00043 0.00123 -2.12125 D82 0.00387 -0.00002 0.00091 0.00006 0.00097 0.00484 D83 2.07977 -0.00007 0.00092 -0.00044 0.00048 2.08025 D84 2.08521 -0.00001 0.00107 0.00074 0.00181 2.08702 D85 -2.07162 0.00002 0.00118 0.00037 0.00155 -2.07008 D86 0.00428 -0.00003 0.00119 -0.00013 0.00106 0.00533 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.013346 0.001800 NO RMS Displacement 0.002113 0.001200 NO Predicted change in Energy=-2.939949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485170 -1.764246 -1.923290 2 6 0 -1.417425 -3.251962 -1.639066 3 6 0 0.082004 -3.557508 -1.514298 4 6 0 0.766838 -2.222916 -1.733833 5 8 0 -0.197689 -1.256919 -1.962547 6 8 0 1.926962 -1.961938 -1.707394 7 8 0 -2.440354 -1.072473 -2.077204 8 6 0 -0.522758 -5.320073 0.094968 9 6 0 0.388045 -4.123473 -0.101132 10 6 0 -2.138451 -3.605492 -0.310089 11 6 0 -1.811055 -5.055567 -0.010075 12 1 0 -3.198293 -3.423553 -0.408121 13 1 0 1.435621 -4.373892 -0.025198 14 6 0 -1.528661 -2.743180 0.827640 15 1 0 -1.695152 -1.691620 0.627744 16 1 0 -2.040410 -2.979533 1.750474 17 6 0 -0.007786 -3.057798 0.956118 18 1 0 0.589146 -2.163378 0.825541 19 1 0 0.212790 -3.450872 1.939152 20 1 0 -0.122056 -6.288934 0.314947 21 1 0 -2.587726 -5.783032 0.112991 22 1 0 0.427587 -4.253293 -2.265825 23 1 0 -1.882404 -3.783226 -2.457483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516138 0.000000 3 C 2.416423 1.535322 0.000000 4 C 2.306038 2.416386 1.516024 0.000000 5 O 1.384387 2.360634 2.360480 1.384114 0.000000 6 O 3.424666 3.585213 2.446834 1.189409 2.253063 7 O 1.189376 2.447146 3.585325 3.424544 2.253156 8 C 4.200418 2.843305 2.462136 3.820989 4.565989 9 C 3.520674 2.526755 1.552745 2.534031 3.467720 10 C 2.533650 1.552752 2.526429 3.518418 3.465972 11 C 3.820914 2.462020 2.844387 4.200093 4.565613 12 H 2.825568 2.171673 3.464380 4.349863 4.014246 13 H 4.352474 3.464558 2.171677 2.827260 4.017031 14 C 2.920244 2.521085 2.956696 3.478669 3.430103 15 H 2.560692 2.765905 3.350846 3.452639 3.023404 16 H 3.909189 3.457067 3.936679 4.538007 4.488825 17 C 3.485245 2.959689 2.522048 2.921114 3.434797 18 H 3.466723 3.359409 2.770495 2.566226 3.035493 19 H 4.543813 3.937106 3.457571 3.912245 4.495017 20 H 5.228823 3.836579 3.293701 4.638980 5.523936 21 H 4.638180 3.293269 3.837771 5.228603 5.523209 22 H 3.157741 2.190789 1.080896 2.126155 3.075907 23 H 2.125897 1.080857 2.190764 3.158594 3.076597 6 7 8 9 10 6 O 0.000000 7 O 4.472287 0.000000 8 C 4.530641 5.141752 0.000000 9 C 3.101705 4.605790 1.516532 0.000000 10 C 4.602315 3.103228 2.390465 2.587498 0.000000 11 C 5.140447 4.531454 1.319358 2.390216 1.516547 12 H 5.485679 2.981257 3.317887 3.666872 1.079805 13 H 2.981396 5.489379 2.178290 1.079764 3.666823 14 C 4.356383 3.472833 2.861648 2.538029 1.552370 15 H 4.318061 2.873223 3.850199 3.284034 2.176913 16 H 5.360261 4.295108 3.243779 3.261049 2.155773 17 C 3.469647 4.365769 2.474806 1.552457 2.538303 18 H 2.871601 4.335190 3.425608 2.177415 3.287724 19 H 4.295650 5.369084 2.726896 2.155427 3.257503 20 H 5.197233 6.189374 1.071281 2.263304 3.414290 21 H 6.188454 5.196926 2.116305 3.413971 2.263300 22 H 2.794687 4.286990 2.759441 2.168942 3.290759 23 H 4.288471 2.793582 3.274987 3.289847 2.169896 11 12 13 14 15 11 C 0.000000 12 H 2.178609 0.000000 13 H 3.317501 4.745833 0.000000 14 C 2.475610 2.185791 3.489058 0.000000 15 H 3.425841 2.516355 4.174046 1.083262 0.000000 16 H 2.731676 2.489453 4.144881 1.081375 1.743114 17 C 2.859438 3.489163 2.185980 1.558381 2.195786 18 H 3.850191 4.177878 2.515283 2.195742 2.340875 19 H 3.235812 4.140764 2.491175 2.183790 2.907749 20 H 2.116495 4.265732 2.491875 3.848865 4.869062 21 H 1.071247 2.492286 4.265219 3.297430 4.219161 22 H 3.277738 4.157709 2.459895 3.959403 4.409187 23 H 2.759302 2.461872 4.156223 3.463937 3.732091 16 17 18 19 20 16 H 0.000000 17 C 2.183733 0.000000 18 H 2.904510 1.083220 0.000000 19 H 2.309691 1.081442 1.743391 0.000000 20 H 4.085701 3.296118 4.217431 3.287059 0.000000 21 H 3.292494 3.846278 4.868484 4.076362 2.525124 22 H 4.883045 3.464054 3.735022 4.286239 3.332615 23 H 4.286932 3.961452 4.417093 4.881669 4.130831 21 22 23 21 H 0.000000 22 H 4.134123 0.000000 23 H 3.332272 2.365112 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.428462 1.151398 -0.193555 2 6 0 0.116732 0.768775 -0.850549 3 6 0 0.114472 -0.766544 -0.852364 4 6 0 1.424019 -1.154635 -0.194488 5 8 0 2.111997 -0.003242 0.147200 6 8 0 1.850684 -2.238762 0.044930 7 8 0 1.860697 2.233514 0.044802 8 6 0 -2.336675 -0.654097 -0.649022 9 6 0 -1.101720 -1.292071 -0.042602 10 6 0 -1.096220 1.295415 -0.036648 11 6 0 -2.334470 0.665252 -0.644552 12 1 0 -1.115242 2.374716 -0.063558 13 1 0 -1.125361 -2.371093 -0.074921 14 6 0 -0.975459 0.777130 1.421657 15 1 0 -0.073364 1.163376 1.880455 16 1 0 -1.812908 1.155445 1.991683 17 6 0 -0.982552 -0.781232 1.418550 18 1 0 -0.086274 -1.177464 1.880123 19 1 0 -1.826493 -1.154188 1.982628 20 1 0 -3.138050 -1.254493 -1.029765 21 1 0 -3.133549 1.270616 -1.022144 22 1 0 0.091020 -1.180230 -1.850687 23 1 0 0.093667 1.184879 -1.847834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784530 0.9305732 0.6868129 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.5068219913 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000791 0.000042 0.000936 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.718734294 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0018 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 0.000140013 0.000017503 -0.000171271 2 6 0.000075482 0.000128886 -0.000010299 3 6 -0.000040577 -0.000025161 -0.000001411 4 6 0.000022446 0.000023426 0.000106093 5 8 -0.000100921 -0.000020937 0.000026485 6 8 -0.000017175 0.000030604 -0.000073837 7 8 0.000030464 0.000000723 0.000026514 8 6 0.000087641 0.000126027 0.000217581 9 6 -0.000007803 -0.000115274 -0.000003086 10 6 -0.000009013 -0.000132282 -0.000002806 11 6 -0.000122115 0.000021761 -0.000132580 12 1 0.000019321 -0.000009480 -0.000002479 13 1 0.000016497 0.000043217 -0.000002158 14 6 -0.000128098 0.000001224 0.000058532 15 1 0.000021429 -0.000005406 0.000041263 16 1 0.000002993 -0.000011065 0.000035462 17 6 0.000119112 -0.000055746 -0.000036778 18 1 0.000010561 -0.000003437 -0.000018256 19 1 -0.000014423 0.000044692 -0.000003980 20 1 -0.000012312 -0.000002120 -0.000055237 21 1 -0.000025442 -0.000002733 -0.000012337 22 1 0.000001648 0.000007035 -0.000032658 23 1 -0.000069728 -0.000061458 0.000047244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217581 RMS 0.000066383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127153 RMS 0.000029906 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.83D-06 DEPred=-2.94D-06 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 2.1082D+00 7.3866D-02 Trust test= 6.21D-01 RLast= 2.46D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00077 0.00550 0.00782 0.01395 0.01784 Eigenvalues --- 0.02154 0.02238 0.02959 0.03008 0.03616 Eigenvalues --- 0.04275 0.04455 0.04847 0.04989 0.05129 Eigenvalues --- 0.05283 0.05323 0.05453 0.05779 0.06078 Eigenvalues --- 0.06543 0.07208 0.07680 0.07893 0.07964 Eigenvalues --- 0.08721 0.09087 0.09717 0.10298 0.10866 Eigenvalues --- 0.12442 0.15969 0.16095 0.16967 0.19596 Eigenvalues --- 0.21022 0.23555 0.24975 0.26066 0.26584 Eigenvalues --- 0.26923 0.27979 0.28439 0.29450 0.30248 Eigenvalues --- 0.31421 0.31479 0.31551 0.31629 0.31782 Eigenvalues --- 0.32037 0.32595 0.33421 0.37063 0.37190 Eigenvalues --- 0.37269 0.37363 0.38863 0.49694 0.51092 Eigenvalues --- 0.62644 1.19888 1.21120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.20064578D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80863 0.31632 -0.23842 -0.01423 0.12771 Iteration 1 RMS(Cart)= 0.00184524 RMS(Int)= 0.00000393 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86509 0.00003 0.00008 0.00010 0.00018 2.86526 R2 2.61611 -0.00013 -0.00016 -0.00014 -0.00030 2.61581 R3 2.24760 -0.00003 0.00002 -0.00002 0.00000 2.24759 R4 2.90134 0.00001 -0.00004 0.00002 -0.00002 2.90132 R5 2.93428 0.00008 -0.00028 0.00066 0.00038 2.93466 R6 2.04252 0.00002 0.00004 0.00005 0.00009 2.04261 R7 2.86487 0.00005 -0.00003 0.00020 0.00018 2.86505 R8 2.93426 0.00005 0.00024 -0.00002 0.00022 2.93449 R9 2.04260 0.00002 -0.00001 0.00005 0.00004 2.04264 R10 2.61560 -0.00003 0.00009 -0.00008 0.00000 2.61560 R11 2.24766 -0.00001 -0.00001 0.00001 -0.00001 2.24765 R12 2.86583 -0.00004 -0.00024 0.00011 -0.00013 2.86570 R13 2.49323 0.00009 0.00001 0.00005 0.00006 2.49328 R14 2.02443 -0.00001 0.00001 -0.00006 -0.00005 2.02438 R15 2.04046 0.00001 0.00000 0.00003 0.00004 2.04049 R16 2.93372 -0.00004 -0.00006 -0.00007 -0.00013 2.93358 R17 2.86586 -0.00009 -0.00002 -0.00027 -0.00029 2.86557 R18 2.04054 -0.00002 -0.00001 -0.00008 -0.00009 2.04045 R19 2.93355 0.00007 0.00003 0.00015 0.00018 2.93373 R20 2.02436 0.00002 -0.00001 0.00004 0.00003 2.02439 R21 2.04707 -0.00002 0.00002 -0.00009 -0.00008 2.04699 R22 2.04350 0.00003 -0.00001 0.00008 0.00007 2.04357 R23 2.94491 0.00009 0.00015 0.00020 0.00035 2.94526 R24 2.04699 0.00001 0.00001 0.00001 0.00002 2.04701 R25 2.04363 -0.00002 -0.00001 -0.00008 -0.00010 2.04353 A1 1.90007 0.00005 -0.00007 0.00015 0.00009 1.90016 A2 2.25347 -0.00001 -0.00004 0.00006 0.00002 2.25349 A3 2.12948 -0.00004 0.00010 -0.00022 -0.00013 2.12935 A4 1.82777 -0.00004 0.00002 -0.00007 -0.00005 1.82771 A5 1.94240 0.00008 0.00013 0.00071 0.00083 1.94323 A6 1.89772 0.00000 0.00001 0.00001 0.00002 1.89774 A7 1.91626 0.00000 0.00014 -0.00002 0.00013 1.91639 A8 1.96476 0.00003 0.00014 -0.00006 0.00008 1.96484 A9 1.91389 -0.00007 -0.00041 -0.00052 -0.00092 1.91296 A10 1.82782 -0.00002 0.00001 -0.00008 -0.00006 1.82777 A11 1.91664 0.00000 -0.00015 -0.00001 -0.00015 1.91649 A12 1.96476 0.00000 0.00025 -0.00012 0.00013 1.96488 A13 1.94296 0.00003 -0.00018 0.00035 0.00016 1.94312 A14 1.89818 -0.00001 0.00015 -0.00024 -0.00009 1.89809 A15 1.91255 0.00000 -0.00009 0.00009 0.00000 1.91255 A16 1.90026 0.00000 -0.00009 0.00009 0.00001 1.90027 A17 2.25305 0.00006 0.00012 0.00015 0.00027 2.25332 A18 2.12967 -0.00005 -0.00002 -0.00024 -0.00026 2.12941 A19 1.96885 0.00001 0.00010 -0.00009 0.00001 1.96887 A20 2.00200 0.00003 -0.00004 0.00031 0.00027 2.00226 A21 2.11240 -0.00001 0.00001 -0.00007 -0.00006 2.11234 A22 2.16868 -0.00003 0.00006 -0.00023 -0.00017 2.16851 A23 1.86180 -0.00001 -0.00011 0.00002 -0.00009 1.86171 A24 1.91746 -0.00001 -0.00002 -0.00020 -0.00022 1.91724 A25 1.89583 0.00004 -0.00014 -0.00008 -0.00022 1.89561 A26 1.97207 0.00003 0.00002 0.00033 0.00035 1.97242 A27 1.87595 -0.00003 0.00025 0.00005 0.00030 1.87625 A28 1.93765 -0.00002 -0.00002 -0.00012 -0.00014 1.93751 A29 1.86165 0.00000 0.00013 -0.00019 -0.00006 1.86159 A30 1.91740 -0.00001 -0.00014 0.00015 0.00001 1.91741 A31 1.89484 0.00002 0.00001 0.00052 0.00053 1.89537 A32 1.97247 -0.00001 0.00015 -0.00018 -0.00003 1.97244 A33 1.87690 0.00000 -0.00015 -0.00029 -0.00044 1.87646 A34 1.93745 0.00000 0.00000 0.00002 0.00001 1.93746 A35 2.00231 -0.00003 0.00007 -0.00024 -0.00017 2.00214 A36 2.16839 0.00003 -0.00006 0.00021 0.00015 2.16854 A37 2.11242 -0.00001 -0.00002 0.00003 0.00001 2.11243 A38 1.92155 0.00002 0.00019 0.00014 0.00033 1.92188 A39 1.89457 0.00003 -0.00011 0.00014 0.00003 1.89460 A40 1.90883 -0.00003 -0.00014 0.00005 -0.00008 1.90875 A41 1.87226 -0.00001 0.00006 -0.00008 -0.00001 1.87224 A42 1.94034 -0.00003 0.00003 -0.00017 -0.00015 1.94019 A43 1.92556 0.00001 -0.00002 -0.00008 -0.00011 1.92545 A44 1.90845 0.00001 0.00007 -0.00008 0.00001 1.90846 A45 1.92218 -0.00001 -0.00012 0.00015 0.00002 1.92221 A46 1.89393 0.00001 0.00031 0.00005 0.00036 1.89428 A47 1.94032 0.00001 -0.00023 0.00019 -0.00005 1.94027 A48 1.92557 -0.00002 0.00006 -0.00022 -0.00016 1.92541 A49 1.87266 0.00000 -0.00008 -0.00009 -0.00017 1.87249 D1 0.00068 -0.00003 0.00083 -0.00036 0.00048 0.00116 D2 2.07007 -0.00001 0.00108 -0.00006 0.00102 2.07109 D3 -2.10320 -0.00004 0.00066 -0.00025 0.00041 -2.10279 D4 -3.12081 0.00001 0.00130 0.00003 0.00133 -3.11949 D5 -1.05143 0.00003 0.00154 0.00033 0.00187 -1.04955 D6 1.05849 -0.00001 0.00112 0.00014 0.00126 1.05975 D7 -0.00281 0.00002 0.00067 -0.00029 0.00037 -0.00244 D8 3.12039 -0.00001 0.00024 -0.00065 -0.00040 3.11999 D9 0.00141 0.00002 -0.00185 0.00080 -0.00105 0.00037 D10 2.08930 0.00005 -0.00213 0.00117 -0.00096 2.08834 D11 -2.05792 0.00004 -0.00217 0.00120 -0.00098 -2.05889 D12 -2.08559 -0.00005 -0.00208 0.00001 -0.00206 -2.08765 D13 0.00229 -0.00002 -0.00236 0.00038 -0.00197 0.00032 D14 2.13826 -0.00003 -0.00240 0.00041 -0.00199 2.13627 D15 2.06017 0.00002 -0.00175 0.00073 -0.00102 2.05915 D16 -2.13513 0.00004 -0.00203 0.00110 -0.00093 -2.13607 D17 0.00084 0.00004 -0.00208 0.00113 -0.00095 -0.00011 D18 -2.97906 -0.00001 0.00142 -0.00082 0.00060 -2.97846 D19 1.16049 0.00001 0.00124 -0.00056 0.00067 1.16116 D20 -0.96114 0.00000 0.00132 -0.00100 0.00032 -0.96082 D21 -0.96360 -0.00001 0.00160 -0.00051 0.00110 -0.96250 D22 -3.10723 0.00001 0.00142 -0.00025 0.00117 -3.10606 D23 1.05432 0.00000 0.00150 -0.00069 0.00082 1.05514 D24 1.20372 -0.00001 0.00160 -0.00094 0.00066 1.20437 D25 -0.93992 0.00000 0.00141 -0.00068 0.00073 -0.93919 D26 -3.06155 -0.00001 0.00150 -0.00112 0.00038 -3.06118 D27 -0.00309 -0.00002 0.00231 -0.00100 0.00131 -0.00178 D28 3.11691 0.00003 0.00301 -0.00062 0.00239 3.11930 D29 -2.07324 -0.00002 0.00257 -0.00113 0.00144 -2.07181 D30 1.04676 0.00002 0.00327 -0.00075 0.00252 1.04928 D31 2.10104 -0.00003 0.00269 -0.00131 0.00138 2.10243 D32 -1.06214 0.00002 0.00339 -0.00093 0.00247 -1.05968 D33 0.96083 -0.00001 0.00154 -0.00045 0.00109 0.96191 D34 3.10410 0.00002 0.00149 -0.00016 0.00133 3.10543 D35 -1.05654 0.00001 0.00137 -0.00048 0.00089 -1.05566 D36 2.97691 -0.00001 0.00136 -0.00034 0.00102 2.97793 D37 -1.16300 0.00001 0.00131 -0.00005 0.00127 -1.16173 D38 0.95954 0.00001 0.00119 -0.00037 0.00082 0.96036 D39 -1.20582 -0.00001 0.00138 -0.00036 0.00102 -1.20480 D40 0.93745 0.00002 0.00133 -0.00006 0.00127 0.93872 D41 3.05999 0.00001 0.00121 -0.00039 0.00082 3.06081 D42 0.00378 0.00000 -0.00192 0.00084 -0.00109 0.00269 D43 -3.11805 -0.00005 -0.00256 0.00048 -0.00208 -3.12013 D44 -1.01671 0.00003 0.00107 0.00016 0.00123 -1.01548 D45 -3.12543 0.00004 0.00115 0.00020 0.00135 -3.12408 D46 1.01397 0.00005 0.00098 0.00010 0.00108 1.01505 D47 2.13991 -0.00003 -0.00045 -0.00078 -0.00123 2.13868 D48 0.03119 -0.00002 -0.00037 -0.00075 -0.00111 0.03008 D49 -2.11260 0.00000 -0.00054 -0.00084 -0.00138 -2.11398 D50 0.00221 -0.00005 -0.00198 -0.00030 -0.00228 -0.00007 D51 -3.12711 -0.00003 -0.00147 -0.00021 -0.00167 -3.12878 D52 3.12823 0.00001 -0.00040 0.00068 0.00028 3.12850 D53 -0.00109 0.00003 0.00011 0.00077 0.00088 -0.00021 D54 1.04759 0.00001 0.00154 0.00104 0.00258 1.05017 D55 -1.08938 0.00000 0.00186 0.00076 0.00262 -1.08676 D56 -3.13445 -0.00001 0.00184 0.00076 0.00260 -3.13185 D57 -0.96059 0.00002 0.00161 0.00103 0.00264 -0.95796 D58 -3.09757 0.00001 0.00193 0.00075 0.00268 -3.09489 D59 1.14055 0.00001 0.00191 0.00075 0.00266 1.14321 D60 -3.12546 0.00001 0.00142 0.00067 0.00208 -3.12337 D61 1.02075 -0.00001 0.00174 0.00038 0.00212 1.02288 D62 -1.02431 -0.00001 0.00172 0.00038 0.00210 -1.02221 D63 1.01439 0.00004 0.00102 0.00029 0.00130 1.01570 D64 -2.13904 0.00002 0.00052 0.00020 0.00072 -2.13832 D65 3.12318 0.00002 0.00103 0.00023 0.00125 3.12444 D66 -0.03026 0.00000 0.00053 0.00014 0.00067 -0.02958 D67 -1.01553 0.00001 0.00102 -0.00008 0.00094 -1.01459 D68 2.11422 0.00000 0.00052 -0.00016 0.00036 2.11457 D69 1.08331 0.00000 0.00151 0.00115 0.00266 1.08598 D70 3.12791 0.00002 0.00163 0.00123 0.00285 3.13077 D71 -1.05353 0.00003 0.00145 0.00124 0.00269 -1.05084 D72 3.09132 0.00000 0.00159 0.00104 0.00263 3.09395 D73 -1.14726 0.00002 0.00171 0.00111 0.00282 -1.14444 D74 0.95448 0.00004 0.00153 0.00113 0.00266 0.95714 D75 -1.02599 -0.00001 0.00168 0.00062 0.00230 -1.02369 D76 1.01861 0.00001 0.00180 0.00070 0.00249 1.02110 D77 3.12036 0.00003 0.00162 0.00072 0.00233 3.12269 D78 0.00432 -0.00002 -0.00249 -0.00127 -0.00376 0.00056 D79 2.13040 -0.00002 -0.00275 -0.00101 -0.00375 2.12665 D80 -2.07737 -0.00003 -0.00296 -0.00114 -0.00410 -2.08147 D81 -2.12125 -0.00002 -0.00265 -0.00137 -0.00402 -2.12527 D82 0.00484 -0.00001 -0.00291 -0.00111 -0.00402 0.00082 D83 2.08025 -0.00002 -0.00312 -0.00124 -0.00436 2.07589 D84 2.08702 0.00000 -0.00273 -0.00111 -0.00384 2.08318 D85 -2.07008 0.00000 -0.00298 -0.00085 -0.00384 -2.07391 D86 0.00533 -0.00001 -0.00319 -0.00099 -0.00418 0.00115 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.008377 0.001800 NO RMS Displacement 0.001845 0.001200 NO Predicted change in Energy=-1.015262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483677 -1.763408 -1.922934 2 6 0 -1.417112 -3.251297 -1.638833 3 6 0 0.082086 -3.557984 -1.514197 4 6 0 0.767948 -2.224053 -1.735192 5 8 0 -0.195955 -1.257180 -1.962851 6 8 0 1.928357 -1.964091 -1.711557 7 8 0 -2.438320 -1.070603 -2.075530 8 6 0 -0.522914 -5.319520 0.096045 9 6 0 0.387825 -4.123028 -0.100467 10 6 0 -2.138823 -3.605761 -0.310241 11 6 0 -1.811238 -5.055784 -0.010963 12 1 0 -3.198621 -3.424086 -0.408718 13 1 0 1.435506 -4.372990 -0.024221 14 6 0 -1.529993 -2.744530 0.828948 15 1 0 -1.698574 -1.692852 0.631662 16 1 0 -2.040517 -2.983966 1.751706 17 6 0 -0.008219 -3.056420 0.955658 18 1 0 0.586973 -2.161163 0.822792 19 1 0 0.214361 -3.447232 1.939086 20 1 0 -0.122101 -6.288398 0.315623 21 1 0 -2.587764 -5.783672 0.110645 22 1 0 0.427024 -4.254713 -2.265176 23 1 0 -1.882648 -3.782145 -2.457267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516232 0.000000 3 C 2.416440 1.535313 0.000000 4 C 2.305917 2.416403 1.516119 0.000000 5 O 1.384228 2.360660 2.360571 1.384117 0.000000 6 O 3.424460 3.585296 2.447072 1.189407 2.252903 7 O 1.189374 2.447243 3.585333 3.424388 2.252934 8 C 4.200628 2.843754 2.462095 3.821213 4.566022 9 C 3.520186 2.526713 1.552863 2.534349 3.467326 10 C 2.534613 1.552955 2.526703 3.519790 3.467231 11 C 3.821345 2.462006 2.843905 4.200461 4.566005 12 H 2.826966 2.171823 3.464542 4.351239 4.015820 13 H 4.351627 3.464476 2.171637 2.826834 4.015996 14 C 2.921917 2.521804 2.958180 3.482275 3.433075 15 H 2.564590 2.768235 3.354725 3.459466 3.029715 16 H 3.911881 3.457724 3.937139 4.541299 4.492452 17 C 3.483554 2.958774 2.521885 2.921634 3.433687 18 H 3.461909 3.356240 2.769032 2.565149 3.031495 19 H 4.542444 3.937207 3.457589 3.911898 4.493306 20 H 5.228820 3.836787 3.293189 4.638634 5.523590 21 H 4.638639 3.293026 3.836913 5.228652 5.523519 22 H 3.158243 2.190886 1.080917 2.126192 3.076476 23 H 2.126026 1.080905 2.190847 3.158275 3.076495 6 7 8 9 10 6 O 0.000000 7 O 4.471987 0.000000 8 C 4.531563 5.141772 0.000000 9 C 3.103202 4.604918 1.516462 0.000000 10 C 4.604424 3.103703 2.390230 2.587570 0.000000 11 C 5.141514 4.531814 1.319389 2.390382 1.516392 12 H 5.487703 2.982483 3.317659 3.666896 1.079757 13 H 2.982080 5.488184 2.178484 1.079783 3.666916 14 C 4.361587 3.473194 2.860407 2.538127 1.552463 15 H 4.326532 2.874597 3.849907 3.285548 2.177205 16 H 5.365286 4.297317 3.240239 3.259578 2.155903 17 C 3.472398 4.363137 2.474969 1.552386 2.538454 18 H 2.874208 4.329202 3.425673 2.177379 3.286426 19 H 4.297055 5.366770 2.728706 2.155589 3.259153 20 H 5.197448 6.189335 1.071256 2.263180 3.414003 21 H 6.189101 5.197568 2.116425 3.414153 2.263181 22 H 2.794180 4.287740 2.758905 2.169065 3.290361 23 H 4.287792 2.794093 3.275943 3.290251 2.169437 11 12 13 14 15 11 C 0.000000 12 H 2.178412 0.000000 13 H 3.317790 4.745881 0.000000 14 C 2.475165 2.185848 3.489121 0.000000 15 H 3.425635 2.515890 4.175618 1.083221 0.000000 16 H 2.729835 2.490449 4.143192 1.081410 1.743100 17 C 2.860541 3.489322 2.185832 1.558566 2.195813 18 H 3.850377 4.176400 2.515874 2.195883 2.340849 19 H 3.239318 4.142604 2.490541 2.183797 2.906291 20 H 2.116407 4.265434 2.492072 3.847683 4.868695 21 H 1.071262 2.492093 4.265550 3.297154 4.218641 22 H 3.276127 4.157123 2.460265 3.960324 4.412818 23 H 2.758924 2.461005 4.156796 3.464132 3.733699 16 17 18 19 20 16 H 0.000000 17 C 2.183845 0.000000 18 H 2.905786 1.083233 0.000000 19 H 2.309590 1.081391 1.743252 0.000000 20 H 4.081903 3.296710 4.218303 3.289538 0.000000 21 H 3.291036 3.847857 4.869157 4.080938 2.525126 22 H 4.882509 3.463974 3.734177 4.286381 3.331356 23 H 4.286894 3.960836 4.414226 4.882369 4.131555 21 22 23 21 H 0.000000 22 H 4.131729 0.000000 23 H 3.331286 2.365333 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.427043 1.152736 -0.193787 2 6 0 0.115928 0.767907 -0.850934 3 6 0 0.115570 -0.767406 -0.851263 4 6 0 1.426149 -1.153181 -0.193861 5 8 0 2.112120 -0.000566 0.147755 6 8 0 1.855613 -2.236435 0.044485 7 8 0 1.857381 2.235552 0.044812 8 6 0 -2.335675 -0.658704 -0.647561 9 6 0 -1.099641 -1.293480 -0.040159 10 6 0 -1.098896 1.294090 -0.039143 11 6 0 -2.335280 0.660685 -0.647088 12 1 0 -1.119777 2.373255 -0.068178 13 1 0 -1.121141 -2.372626 -0.070353 14 6 0 -0.979621 0.778797 1.420442 15 1 0 -0.080277 1.169198 1.881024 16 1 0 -1.820044 1.154649 1.987780 17 6 0 -0.980557 -0.779769 1.419917 18 1 0 -0.082081 -1.171650 1.880963 19 1 0 -1.822083 -1.154940 1.986031 20 1 0 -3.135589 -1.261184 -1.028015 21 1 0 -3.134745 1.263941 -1.027271 22 1 0 0.092020 -1.182220 -1.849139 23 1 0 0.092682 1.183113 -1.848641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784634 0.9302292 0.6866556 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.4529157120 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000511 0.000110 -0.000781 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.718735327 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0018 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 0.000034870 0.000003882 0.000081707 2 6 0.000002630 0.000055645 -0.000014370 3 6 -0.000027041 -0.000012753 0.000025175 4 6 0.000063188 0.000006260 -0.000022119 5 8 -0.000049593 -0.000051605 0.000010872 6 8 -0.000015873 -0.000014580 0.000006136 7 8 -0.000023225 -0.000016093 -0.000024908 8 6 0.000082199 -0.000012434 -0.000015043 9 6 0.000005958 -0.000007468 0.000015097 10 6 0.000039971 0.000035585 -0.000018188 11 6 -0.000039432 0.000018671 -0.000012977 12 1 -0.000010590 0.000007867 -0.000010641 13 1 -0.000004822 -0.000002118 0.000004816 14 6 -0.000045938 0.000031069 0.000000327 15 1 0.000006342 0.000018481 -0.000017545 16 1 -0.000000710 -0.000025956 -0.000003005 17 6 -0.000004104 -0.000025550 -0.000015807 18 1 0.000002059 -0.000001811 -0.000022228 19 1 0.000000035 0.000007919 0.000021499 20 1 0.000001343 -0.000011501 -0.000004121 21 1 -0.000001625 -0.000001510 0.000010120 22 1 -0.000005043 0.000022905 -0.000013298 23 1 -0.000010600 -0.000024905 0.000018503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082199 RMS 0.000025804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064312 RMS 0.000013904 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.03D-06 DEPred=-1.02D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 2.1082D+00 5.6756D-02 Trust test= 1.02D+00 RLast= 1.89D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00109 0.00568 0.00692 0.01412 0.01783 Eigenvalues --- 0.02187 0.02246 0.02957 0.03032 0.03559 Eigenvalues --- 0.04234 0.04493 0.04863 0.05020 0.05217 Eigenvalues --- 0.05266 0.05331 0.05469 0.05761 0.06037 Eigenvalues --- 0.06477 0.07235 0.07660 0.07897 0.07975 Eigenvalues --- 0.08927 0.09134 0.09719 0.10328 0.10888 Eigenvalues --- 0.12493 0.15982 0.16111 0.17078 0.19587 Eigenvalues --- 0.21980 0.24019 0.24927 0.26375 0.26913 Eigenvalues --- 0.27081 0.28115 0.28544 0.29415 0.30256 Eigenvalues --- 0.31397 0.31524 0.31545 0.31643 0.31831 Eigenvalues --- 0.32078 0.33409 0.34433 0.37045 0.37193 Eigenvalues --- 0.37349 0.37476 0.38788 0.49381 0.51036 Eigenvalues --- 0.63452 1.20020 1.21192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.26541918D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92357 0.09396 -0.04982 -0.04232 0.07462 Iteration 1 RMS(Cart)= 0.00035450 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86526 -0.00006 -0.00002 -0.00012 -0.00014 2.86512 R2 2.61581 -0.00003 -0.00004 -0.00005 -0.00009 2.61572 R3 2.24759 0.00001 0.00000 0.00002 0.00002 2.24761 R4 2.90132 0.00000 -0.00004 0.00001 -0.00003 2.90130 R5 2.93466 -0.00006 -0.00001 -0.00020 -0.00021 2.93445 R6 2.04261 0.00000 0.00000 0.00001 0.00000 2.04262 R7 2.86505 -0.00001 -0.00002 0.00001 -0.00001 2.86504 R8 2.93449 -0.00001 0.00006 -0.00002 0.00004 2.93452 R9 2.04264 -0.00001 -0.00002 0.00000 -0.00002 2.04262 R10 2.61560 0.00001 0.00002 0.00002 0.00004 2.61564 R11 2.24765 -0.00002 -0.00001 0.00000 -0.00001 2.24764 R12 2.86570 -0.00002 -0.00003 -0.00008 -0.00012 2.86558 R13 2.49328 0.00006 -0.00001 0.00008 0.00007 2.49335 R14 2.02438 0.00001 0.00001 0.00000 0.00001 2.02439 R15 2.04049 0.00000 0.00000 0.00000 0.00000 2.04049 R16 2.93358 0.00000 0.00001 -0.00001 0.00000 2.93359 R17 2.86557 0.00001 0.00001 0.00002 0.00002 2.86559 R18 2.04045 0.00001 0.00001 0.00001 0.00002 2.04046 R19 2.93373 -0.00002 -0.00003 -0.00008 -0.00011 2.93362 R20 2.02439 0.00000 0.00000 0.00001 0.00001 2.02440 R21 2.04699 0.00002 0.00000 0.00004 0.00004 2.04703 R22 2.04357 0.00000 -0.00002 0.00005 0.00003 2.04360 R23 2.94526 0.00002 0.00001 0.00008 0.00009 2.94535 R24 2.04701 0.00000 0.00000 0.00001 0.00001 2.04702 R25 2.04353 0.00002 0.00000 0.00003 0.00003 2.04357 A1 1.90016 -0.00001 0.00000 -0.00006 -0.00005 1.90011 A2 2.25349 -0.00002 -0.00002 -0.00005 -0.00007 2.25342 A3 2.12935 0.00003 0.00002 0.00010 0.00013 2.12948 A4 1.82771 0.00001 0.00000 0.00004 0.00004 1.82775 A5 1.94323 -0.00003 -0.00012 -0.00003 -0.00015 1.94308 A6 1.89774 0.00002 0.00011 0.00010 0.00021 1.89795 A7 1.91639 0.00002 0.00004 0.00002 0.00007 1.91646 A8 1.96484 -0.00001 0.00001 0.00008 0.00009 1.96493 A9 1.91296 0.00000 -0.00004 -0.00020 -0.00024 1.91273 A10 1.82777 0.00001 0.00001 0.00002 0.00003 1.82780 A11 1.91649 0.00000 -0.00005 0.00001 -0.00004 1.91645 A12 1.96488 -0.00001 0.00007 -0.00004 0.00003 1.96491 A13 1.94312 -0.00001 -0.00003 -0.00007 -0.00010 1.94303 A14 1.89809 -0.00001 0.00002 -0.00009 -0.00008 1.89801 A15 1.91255 0.00001 -0.00002 0.00016 0.00014 1.91269 A16 1.90027 -0.00003 -0.00002 -0.00012 -0.00014 1.90013 A17 2.25332 0.00000 0.00002 0.00004 0.00006 2.25338 A18 2.12941 0.00003 0.00000 0.00008 0.00008 2.12949 A19 1.96887 0.00003 0.00000 0.00012 0.00012 1.96898 A20 2.00226 -0.00002 -0.00003 -0.00002 -0.00005 2.00221 A21 2.11234 0.00001 0.00003 0.00003 0.00005 2.11239 A22 2.16851 0.00001 0.00001 -0.00001 0.00000 2.16851 A23 1.86171 0.00000 -0.00008 -0.00002 -0.00009 1.86162 A24 1.91724 0.00001 -0.00001 0.00004 0.00003 1.91726 A25 1.89561 -0.00003 -0.00001 -0.00017 -0.00018 1.89543 A26 1.97242 -0.00001 -0.00001 0.00004 0.00003 1.97245 A27 1.87625 0.00002 0.00011 0.00007 0.00018 1.87643 A28 1.93751 0.00001 0.00000 0.00002 0.00002 1.93753 A29 1.86159 -0.00001 0.00008 -0.00003 0.00005 1.86164 A30 1.91741 0.00000 -0.00004 -0.00005 -0.00009 1.91732 A31 1.89537 -0.00001 -0.00003 0.00006 0.00003 1.89540 A32 1.97244 0.00000 0.00002 0.00002 0.00004 1.97247 A33 1.87646 0.00001 -0.00005 0.00005 -0.00001 1.87646 A34 1.93746 0.00000 0.00002 -0.00003 -0.00001 1.93745 A35 2.00214 0.00001 0.00003 0.00002 0.00004 2.00218 A36 2.16854 0.00000 -0.00002 -0.00001 -0.00003 2.16850 A37 2.11243 0.00000 0.00000 -0.00001 -0.00001 2.11242 A38 1.92188 0.00000 0.00003 0.00005 0.00008 1.92197 A39 1.89460 0.00000 -0.00006 -0.00002 -0.00008 1.89452 A40 1.90875 -0.00001 -0.00004 -0.00011 -0.00015 1.90860 A41 1.87224 0.00001 0.00005 0.00014 0.00019 1.87243 A42 1.94019 0.00001 0.00003 -0.00004 -0.00001 1.94018 A43 1.92545 0.00000 -0.00001 -0.00001 -0.00002 1.92543 A44 1.90846 0.00001 0.00002 0.00011 0.00013 1.90859 A45 1.92221 -0.00001 -0.00002 -0.00021 -0.00023 1.92198 A46 1.89428 0.00000 0.00003 0.00020 0.00023 1.89451 A47 1.94027 0.00000 -0.00005 -0.00006 -0.00011 1.94016 A48 1.92541 0.00000 0.00003 -0.00004 -0.00002 1.92539 A49 1.87249 0.00000 -0.00001 0.00001 0.00000 1.87248 D1 0.00116 0.00001 0.00004 -0.00009 -0.00005 0.00111 D2 2.07109 0.00002 0.00003 -0.00005 -0.00002 2.07107 D3 -2.10279 0.00000 -0.00002 -0.00025 -0.00028 -2.10307 D4 -3.11949 -0.00001 -0.00036 -0.00006 -0.00041 -3.11990 D5 -1.04955 0.00000 -0.00037 -0.00002 -0.00039 -1.04994 D6 1.05975 -0.00002 -0.00042 -0.00022 -0.00064 1.05911 D7 -0.00244 0.00000 0.00045 0.00005 0.00050 -0.00194 D8 3.11999 0.00002 0.00080 0.00003 0.00083 3.12082 D9 0.00037 -0.00001 -0.00044 0.00008 -0.00036 0.00001 D10 2.08834 -0.00002 -0.00049 0.00002 -0.00047 2.08786 D11 -2.05889 0.00000 -0.00050 0.00020 -0.00030 -2.05919 D12 -2.08765 0.00001 -0.00032 0.00009 -0.00024 -2.08789 D13 0.00032 0.00001 -0.00038 0.00003 -0.00035 -0.00003 D14 2.13627 0.00002 -0.00038 0.00021 -0.00018 2.13610 D15 2.05915 0.00001 -0.00031 0.00027 -0.00004 2.05910 D16 -2.13607 0.00001 -0.00037 0.00021 -0.00016 -2.13623 D17 -0.00011 0.00002 -0.00037 0.00039 0.00002 -0.00009 D18 -2.97846 0.00000 0.00036 -0.00006 0.00030 -2.97816 D19 1.16116 0.00000 0.00030 -0.00003 0.00028 1.16144 D20 -0.96082 0.00001 0.00032 0.00001 0.00033 -0.96049 D21 -0.96250 0.00000 0.00031 -0.00001 0.00030 -0.96220 D22 -3.10606 0.00000 0.00026 0.00002 0.00028 -3.10579 D23 1.05514 0.00001 0.00028 0.00005 0.00033 1.05547 D24 1.20437 0.00000 0.00032 -0.00003 0.00029 1.20467 D25 -0.93919 0.00000 0.00027 0.00000 0.00027 -0.93892 D26 -3.06118 0.00001 0.00029 0.00004 0.00033 -3.06085 D27 -0.00178 0.00001 0.00072 -0.00006 0.00066 -0.00112 D28 3.11930 0.00000 0.00033 0.00021 0.00054 3.11984 D29 -2.07181 0.00001 0.00079 -0.00005 0.00074 -2.07107 D30 1.04928 0.00000 0.00040 0.00022 0.00061 1.04989 D31 2.10243 0.00000 0.00081 -0.00014 0.00067 2.10310 D32 -1.05968 -0.00001 0.00043 0.00013 0.00055 -1.05912 D33 0.96191 0.00001 0.00031 0.00000 0.00032 0.96223 D34 3.10543 0.00000 0.00025 0.00006 0.00031 3.10575 D35 -1.05566 0.00000 0.00024 0.00001 0.00024 -1.05542 D36 2.97793 0.00001 0.00028 -0.00001 0.00027 2.97821 D37 -1.16173 0.00000 0.00021 0.00006 0.00027 -1.16146 D38 0.96036 0.00000 0.00020 0.00000 0.00020 0.96056 D39 -1.20480 0.00001 0.00027 -0.00006 0.00021 -1.20459 D40 0.93872 0.00000 0.00021 0.00000 0.00020 0.93892 D41 3.06081 0.00000 0.00019 -0.00006 0.00013 3.06094 D42 0.00269 -0.00001 -0.00075 0.00000 -0.00074 0.00195 D43 -3.12013 0.00000 -0.00039 -0.00024 -0.00063 -3.12077 D44 -1.01548 0.00001 -0.00012 0.00005 -0.00008 -1.01555 D45 -3.12408 0.00000 -0.00005 -0.00001 -0.00007 -3.12414 D46 1.01505 -0.00002 -0.00012 -0.00012 -0.00024 1.01481 D47 2.13868 0.00001 -0.00043 0.00030 -0.00013 2.13854 D48 0.03008 0.00000 -0.00036 0.00023 -0.00012 0.02995 D49 -2.11398 -0.00002 -0.00043 0.00013 -0.00030 -2.11428 D50 -0.00007 0.00000 0.00006 -0.00003 0.00003 -0.00004 D51 -3.12878 0.00000 -0.00005 0.00021 0.00016 -3.12862 D52 3.12850 0.00000 0.00037 -0.00028 0.00009 3.12860 D53 -0.00021 0.00000 0.00027 -0.00005 0.00022 0.00001 D54 1.05017 -0.00001 0.00020 0.00012 0.00032 1.05049 D55 -1.08676 0.00000 0.00026 0.00026 0.00052 -1.08625 D56 -3.13185 0.00000 0.00026 0.00025 0.00051 -3.13134 D57 -0.95796 0.00000 0.00024 0.00018 0.00042 -0.95754 D58 -3.09489 0.00000 0.00030 0.00032 0.00062 -3.09427 D59 1.14321 0.00000 0.00030 0.00031 0.00062 1.14382 D60 -3.12337 -0.00001 0.00018 0.00007 0.00025 -3.12313 D61 1.02288 0.00000 0.00024 0.00021 0.00044 1.02332 D62 -1.02221 0.00000 0.00024 0.00020 0.00044 -1.02177 D63 1.01570 -0.00001 -0.00012 0.00004 -0.00008 1.01562 D64 -2.13832 -0.00001 -0.00002 -0.00019 -0.00020 -2.13853 D65 3.12444 -0.00001 -0.00010 -0.00004 -0.00014 3.12430 D66 -0.02958 -0.00001 0.00000 -0.00026 -0.00026 -0.02985 D67 -1.01459 0.00000 -0.00011 -0.00003 -0.00014 -1.01473 D68 2.11457 0.00000 0.00000 -0.00026 -0.00026 2.11431 D69 1.08598 -0.00001 0.00019 0.00001 0.00020 1.08618 D70 3.13077 0.00000 0.00024 0.00019 0.00043 3.13119 D71 -1.05084 -0.00001 0.00016 0.00010 0.00026 -1.05058 D72 3.09395 -0.00001 0.00025 0.00002 0.00027 3.09422 D73 -1.14444 0.00000 0.00029 0.00021 0.00050 -1.14395 D74 0.95714 -0.00001 0.00022 0.00011 0.00033 0.95747 D75 -1.02369 0.00000 0.00025 0.00006 0.00030 -1.02338 D76 1.02110 0.00001 0.00029 0.00024 0.00053 1.02163 D77 3.12269 0.00000 0.00022 0.00015 0.00036 3.12305 D78 0.00056 0.00000 -0.00031 -0.00021 -0.00052 0.00004 D79 2.12665 -0.00001 -0.00035 -0.00044 -0.00079 2.12586 D80 -2.08147 -0.00001 -0.00038 -0.00049 -0.00087 -2.08234 D81 -2.12527 0.00001 -0.00034 -0.00017 -0.00051 -2.12578 D82 0.00082 0.00000 -0.00038 -0.00040 -0.00078 0.00004 D83 2.07589 0.00000 -0.00041 -0.00046 -0.00087 2.07502 D84 2.08318 -0.00001 -0.00042 -0.00031 -0.00072 2.08246 D85 -2.07391 -0.00002 -0.00045 -0.00054 -0.00099 -2.07490 D86 0.00115 -0.00002 -0.00048 -0.00060 -0.00108 0.00008 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001732 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-1.025391D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3842 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R5 R(2,10) 1.553 -DE/DX = -0.0001 ! ! R6 R(2,23) 1.0809 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5161 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(3,22) 1.0809 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3841 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1894 -DE/DX = 0.0 ! ! R12 R(8,9) 1.5165 -DE/DX = 0.0 ! ! R13 R(8,11) 1.3194 -DE/DX = 0.0001 ! ! R14 R(8,20) 1.0713 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0798 -DE/DX = 0.0 ! ! R16 R(9,17) 1.5524 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5164 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0798 -DE/DX = 0.0 ! ! R19 R(10,14) 1.5525 -DE/DX = 0.0 ! ! R20 R(11,21) 1.0713 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0832 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R23 R(14,17) 1.5586 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0832 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.8709 -DE/DX = 0.0 ! ! A2 A(2,1,7) 129.1154 -DE/DX = 0.0 ! ! A3 A(5,1,7) 122.0028 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.7203 -DE/DX = 0.0 ! ! A5 A(1,2,10) 111.339 -DE/DX = 0.0 ! ! A6 A(1,2,23) 108.7326 -DE/DX = 0.0 ! ! A7 A(3,2,10) 109.8011 -DE/DX = 0.0 ! ! A8 A(3,2,23) 112.577 -DE/DX = 0.0 ! ! A9 A(10,2,23) 109.6046 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.7235 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.8067 -DE/DX = 0.0 ! ! A12 A(2,3,22) 112.5795 -DE/DX = 0.0 ! ! A13 A(4,3,9) 111.3327 -DE/DX = 0.0 ! ! A14 A(4,3,22) 108.7526 -DE/DX = 0.0 ! ! A15 A(9,3,22) 109.5811 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.8773 -DE/DX = 0.0 ! ! A17 A(3,4,6) 129.1058 -DE/DX = 0.0 ! ! A18 A(5,4,6) 122.0065 -DE/DX = 0.0 ! ! A19 A(1,5,4) 112.8078 -DE/DX = 0.0 ! ! A20 A(9,8,11) 114.7211 -DE/DX = 0.0 ! ! A21 A(9,8,20) 121.028 -DE/DX = 0.0 ! ! A22 A(11,8,20) 124.2466 -DE/DX = 0.0 ! ! A23 A(3,9,8) 106.6681 -DE/DX = 0.0 ! ! A24 A(3,9,13) 109.8497 -DE/DX = 0.0 ! ! A25 A(3,9,17) 108.6104 -DE/DX = 0.0 ! ! A26 A(8,9,13) 113.0114 -DE/DX = 0.0 ! ! A27 A(8,9,17) 107.5014 -DE/DX = 0.0 ! ! A28 A(13,9,17) 111.0111 -DE/DX = 0.0 ! ! A29 A(2,10,11) 106.6613 -DE/DX = 0.0 ! ! A30 A(2,10,12) 109.8594 -DE/DX = 0.0 ! ! A31 A(2,10,14) 108.5965 -DE/DX = 0.0 ! ! A32 A(11,10,12) 113.0122 -DE/DX = 0.0 ! ! A33 A(11,10,14) 107.5134 -DE/DX = 0.0 ! ! A34 A(12,10,14) 111.0084 -DE/DX = 0.0 ! ! A35 A(8,11,10) 114.7142 -DE/DX = 0.0 ! ! A36 A(8,11,21) 124.248 -DE/DX = 0.0 ! ! A37 A(10,11,21) 121.0335 -DE/DX = 0.0 ! ! A38 A(10,14,15) 110.1158 -DE/DX = 0.0 ! ! A39 A(10,14,16) 108.5524 -DE/DX = 0.0 ! ! A40 A(10,14,17) 109.3633 -DE/DX = 0.0 ! ! A41 A(15,14,16) 107.2715 -DE/DX = 0.0 ! ! A42 A(15,14,17) 111.1646 -DE/DX = 0.0 ! ! A43 A(16,14,17) 110.3203 -DE/DX = 0.0 ! ! A44 A(9,17,14) 109.3465 -DE/DX = 0.0 ! ! A45 A(9,17,18) 110.1343 -DE/DX = 0.0 ! ! A46 A(9,17,19) 108.5344 -DE/DX = 0.0 ! ! A47 A(14,17,18) 111.1696 -DE/DX = 0.0 ! ! A48 A(14,17,19) 110.3176 -DE/DX = 0.0 ! ! A49 A(18,17,19) 107.2857 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0663 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) 118.6648 -DE/DX = 0.0 ! ! D3 D(5,1,2,23) -120.4811 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -178.7335 -DE/DX = 0.0 ! ! D5 D(7,1,2,10) -60.135 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) 60.7191 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -0.1399 -DE/DX = 0.0 ! ! D8 D(7,1,5,4) 178.762 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0209 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 119.6529 -DE/DX = 0.0 ! ! D11 D(1,2,3,22) -117.9658 -DE/DX = 0.0 ! ! D12 D(10,2,3,4) -119.6138 -DE/DX = 0.0 ! ! D13 D(10,2,3,9) 0.0181 -DE/DX = 0.0 ! ! D14 D(10,2,3,22) 122.3995 -DE/DX = 0.0 ! ! D15 D(23,2,3,4) 117.9804 -DE/DX = 0.0 ! ! D16 D(23,2,3,9) -122.3877 -DE/DX = 0.0 ! ! D17 D(23,2,3,22) -0.0064 -DE/DX = 0.0 ! ! D18 D(1,2,10,11) -170.6531 -DE/DX = 0.0 ! ! D19 D(1,2,10,12) 66.5298 -DE/DX = 0.0 ! ! D20 D(1,2,10,14) -55.0511 -DE/DX = 0.0 ! ! D21 D(3,2,10,11) -55.1472 -DE/DX = 0.0 ! ! D22 D(3,2,10,12) -177.9643 -DE/DX = 0.0 ! ! D23 D(3,2,10,14) 60.4548 -DE/DX = 0.0 ! ! D24 D(23,2,10,11) 69.0055 -DE/DX = 0.0 ! ! D25 D(23,2,10,12) -53.8116 -DE/DX = 0.0 ! ! D26 D(23,2,10,14) -175.3925 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -0.102 -DE/DX = 0.0 ! ! D28 D(2,3,4,6) 178.7229 -DE/DX = 0.0 ! ! D29 D(9,3,4,5) -118.7057 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) 60.1191 -DE/DX = 0.0 ! ! D31 D(22,3,4,5) 120.4602 -DE/DX = 0.0 ! ! D32 D(22,3,4,6) -60.7149 -DE/DX = 0.0 ! ! D33 D(2,3,9,8) 55.1136 -DE/DX = 0.0 ! ! D34 D(2,3,9,13) 177.9282 -DE/DX = 0.0 ! ! D35 D(2,3,9,17) -60.4848 -DE/DX = 0.0 ! ! D36 D(4,3,9,8) 170.6231 -DE/DX = 0.0 ! ! D37 D(4,3,9,13) -66.5623 -DE/DX = 0.0 ! ! D38 D(4,3,9,17) 55.0247 -DE/DX = 0.0 ! ! D39 D(22,3,9,8) -69.03 -DE/DX = 0.0 ! ! D40 D(22,3,9,13) 53.7846 -DE/DX = 0.0 ! ! D41 D(22,3,9,17) 175.3716 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) 0.1542 -DE/DX = 0.0 ! ! D43 D(6,4,5,1) -178.7705 -DE/DX = 0.0 ! ! D44 D(11,8,9,3) -58.1825 -DE/DX = 0.0 ! ! D45 D(11,8,9,13) -178.9963 -DE/DX = 0.0 ! ! D46 D(11,8,9,17) 58.1582 -DE/DX = 0.0 ! ! D47 D(20,8,9,3) 122.5371 -DE/DX = 0.0 ! ! D48 D(20,8,9,13) 1.7233 -DE/DX = 0.0 ! ! D49 D(20,8,9,17) -121.1222 -DE/DX = 0.0 ! ! D50 D(9,8,11,10) -0.0038 -DE/DX = 0.0 ! ! D51 D(9,8,11,21) -179.2658 -DE/DX = 0.0 ! ! D52 D(20,8,11,10) 179.2501 -DE/DX = 0.0 ! ! D53 D(20,8,11,21) -0.0118 -DE/DX = 0.0 ! ! D54 D(3,9,17,14) 60.1705 -DE/DX = 0.0 ! ! D55 D(3,9,17,18) -62.267 -DE/DX = 0.0 ! ! D56 D(3,9,17,19) -179.4418 -DE/DX = 0.0 ! ! D57 D(8,9,17,14) -54.8868 -DE/DX = 0.0 ! ! D58 D(8,9,17,18) -177.3243 -DE/DX = 0.0 ! ! D59 D(8,9,17,19) 65.5009 -DE/DX = 0.0 ! ! D60 D(13,9,17,14) -178.9561 -DE/DX = 0.0 ! ! D61 D(13,9,17,18) 58.6064 -DE/DX = 0.0 ! ! D62 D(13,9,17,19) -58.5683 -DE/DX = 0.0 ! ! D63 D(2,10,11,8) 58.1953 -DE/DX = 0.0 ! ! D64 D(2,10,11,21) -122.5167 -DE/DX = 0.0 ! ! D65 D(12,10,11,8) 179.017 -DE/DX = 0.0 ! ! D66 D(12,10,11,21) -1.6949 -DE/DX = 0.0 ! ! D67 D(14,10,11,8) -58.1319 -DE/DX = 0.0 ! ! D68 D(14,10,11,21) 121.1561 -DE/DX = 0.0 ! ! D69 D(2,10,14,15) 62.2219 -DE/DX = 0.0 ! ! D70 D(2,10,14,16) 179.3797 -DE/DX = 0.0 ! ! D71 D(2,10,14,17) -60.2085 -DE/DX = 0.0 ! ! D72 D(11,10,14,15) 177.2704 -DE/DX = 0.0 ! ! D73 D(11,10,14,16) -65.5718 -DE/DX = 0.0 ! ! D74 D(11,10,14,17) 54.8401 -DE/DX = 0.0 ! ! D75 D(12,10,14,15) -58.6529 -DE/DX = 0.0 ! ! D76 D(12,10,14,16) 58.5049 -DE/DX = 0.0 ! ! D77 D(12,10,14,17) 178.9167 -DE/DX = 0.0 ! ! D78 D(10,14,17,9) 0.0319 -DE/DX = 0.0 ! ! D79 D(10,14,17,18) 121.848 -DE/DX = 0.0 ! ! D80 D(10,14,17,19) -119.2595 -DE/DX = 0.0 ! ! D81 D(15,14,17,9) -121.7691 -DE/DX = 0.0 ! ! D82 D(15,14,17,18) 0.0471 -DE/DX = 0.0 ! ! D83 D(15,14,17,19) 118.9396 -DE/DX = 0.0 ! ! D84 D(16,14,17,9) 119.3575 -DE/DX = 0.0 ! ! D85 D(16,14,17,18) -118.8264 -DE/DX = 0.0 ! ! D86 D(16,14,17,19) 0.0661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483677 -1.763408 -1.922934 2 6 0 -1.417112 -3.251297 -1.638833 3 6 0 0.082086 -3.557984 -1.514197 4 6 0 0.767948 -2.224053 -1.735192 5 8 0 -0.195955 -1.257180 -1.962851 6 8 0 1.928357 -1.964091 -1.711557 7 8 0 -2.438320 -1.070603 -2.075530 8 6 0 -0.522914 -5.319520 0.096045 9 6 0 0.387825 -4.123028 -0.100467 10 6 0 -2.138823 -3.605761 -0.310241 11 6 0 -1.811238 -5.055784 -0.010963 12 1 0 -3.198621 -3.424086 -0.408718 13 1 0 1.435506 -4.372990 -0.024221 14 6 0 -1.529993 -2.744530 0.828948 15 1 0 -1.698574 -1.692852 0.631662 16 1 0 -2.040517 -2.983966 1.751706 17 6 0 -0.008219 -3.056420 0.955658 18 1 0 0.586973 -2.161163 0.822792 19 1 0 0.214361 -3.447232 1.939086 20 1 0 -0.122101 -6.288398 0.315623 21 1 0 -2.587764 -5.783672 0.110645 22 1 0 0.427024 -4.254713 -2.265176 23 1 0 -1.882648 -3.782145 -2.457267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516232 0.000000 3 C 2.416440 1.535313 0.000000 4 C 2.305917 2.416403 1.516119 0.000000 5 O 1.384228 2.360660 2.360571 1.384117 0.000000 6 O 3.424460 3.585296 2.447072 1.189407 2.252903 7 O 1.189374 2.447243 3.585333 3.424388 2.252934 8 C 4.200628 2.843754 2.462095 3.821213 4.566022 9 C 3.520186 2.526713 1.552863 2.534349 3.467326 10 C 2.534613 1.552955 2.526703 3.519790 3.467231 11 C 3.821345 2.462006 2.843905 4.200461 4.566005 12 H 2.826966 2.171823 3.464542 4.351239 4.015820 13 H 4.351627 3.464476 2.171637 2.826834 4.015996 14 C 2.921917 2.521804 2.958180 3.482275 3.433075 15 H 2.564590 2.768235 3.354725 3.459466 3.029715 16 H 3.911881 3.457724 3.937139 4.541299 4.492452 17 C 3.483554 2.958774 2.521885 2.921634 3.433687 18 H 3.461909 3.356240 2.769032 2.565149 3.031495 19 H 4.542444 3.937207 3.457589 3.911898 4.493306 20 H 5.228820 3.836787 3.293189 4.638634 5.523590 21 H 4.638639 3.293026 3.836913 5.228652 5.523519 22 H 3.158243 2.190886 1.080917 2.126192 3.076476 23 H 2.126026 1.080905 2.190847 3.158275 3.076495 6 7 8 9 10 6 O 0.000000 7 O 4.471987 0.000000 8 C 4.531563 5.141772 0.000000 9 C 3.103202 4.604918 1.516462 0.000000 10 C 4.604424 3.103703 2.390230 2.587570 0.000000 11 C 5.141514 4.531814 1.319389 2.390382 1.516392 12 H 5.487703 2.982483 3.317659 3.666896 1.079757 13 H 2.982080 5.488184 2.178484 1.079783 3.666916 14 C 4.361587 3.473194 2.860407 2.538127 1.552463 15 H 4.326532 2.874597 3.849907 3.285548 2.177205 16 H 5.365286 4.297317 3.240239 3.259578 2.155903 17 C 3.472398 4.363137 2.474969 1.552386 2.538454 18 H 2.874208 4.329202 3.425673 2.177379 3.286426 19 H 4.297055 5.366770 2.728706 2.155589 3.259153 20 H 5.197448 6.189335 1.071256 2.263180 3.414003 21 H 6.189101 5.197568 2.116425 3.414153 2.263181 22 H 2.794180 4.287740 2.758905 2.169065 3.290361 23 H 4.287792 2.794093 3.275943 3.290251 2.169437 11 12 13 14 15 11 C 0.000000 12 H 2.178412 0.000000 13 H 3.317790 4.745881 0.000000 14 C 2.475165 2.185848 3.489121 0.000000 15 H 3.425635 2.515890 4.175618 1.083221 0.000000 16 H 2.729835 2.490449 4.143192 1.081410 1.743100 17 C 2.860541 3.489322 2.185832 1.558566 2.195813 18 H 3.850377 4.176400 2.515874 2.195883 2.340849 19 H 3.239318 4.142604 2.490541 2.183797 2.906291 20 H 2.116407 4.265434 2.492072 3.847683 4.868695 21 H 1.071262 2.492093 4.265550 3.297154 4.218641 22 H 3.276127 4.157123 2.460265 3.960324 4.412818 23 H 2.758924 2.461005 4.156796 3.464132 3.733699 16 17 18 19 20 16 H 0.000000 17 C 2.183845 0.000000 18 H 2.905786 1.083233 0.000000 19 H 2.309590 1.081391 1.743252 0.000000 20 H 4.081903 3.296710 4.218303 3.289538 0.000000 21 H 3.291036 3.847857 4.869157 4.080938 2.525126 22 H 4.882509 3.463974 3.734177 4.286381 3.331356 23 H 4.286894 3.960836 4.414226 4.882369 4.131555 21 22 23 21 H 0.000000 22 H 4.131729 0.000000 23 H 3.331286 2.365333 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.427043 1.152736 -0.193787 2 6 0 0.115928 0.767907 -0.850934 3 6 0 0.115570 -0.767406 -0.851263 4 6 0 1.426149 -1.153181 -0.193861 5 8 0 2.112120 -0.000566 0.147755 6 8 0 1.855613 -2.236435 0.044485 7 8 0 1.857381 2.235552 0.044812 8 6 0 -2.335675 -0.658704 -0.647561 9 6 0 -1.099641 -1.293480 -0.040159 10 6 0 -1.098896 1.294090 -0.039143 11 6 0 -2.335280 0.660685 -0.647088 12 1 0 -1.119777 2.373255 -0.068178 13 1 0 -1.121141 -2.372626 -0.070353 14 6 0 -0.979621 0.778797 1.420442 15 1 0 -0.080277 1.169198 1.881024 16 1 0 -1.820044 1.154649 1.987780 17 6 0 -0.980557 -0.779769 1.419917 18 1 0 -0.082081 -1.171650 1.880963 19 1 0 -1.822083 -1.154940 1.986031 20 1 0 -3.135589 -1.261184 -1.028015 21 1 0 -3.134745 1.263941 -1.027271 22 1 0 0.092020 -1.182220 -1.849139 23 1 0 0.092682 1.183113 -1.848641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784634 0.9302292 0.6866556 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53633 -20.47974 -20.47926 -11.35746 -11.35650 Alpha occ. eigenvalues -- -11.22239 -11.22198 -11.21106 -11.20988 -11.19220 Alpha occ. eigenvalues -- -11.19215 -11.18710 -11.18676 -1.51590 -1.44890 Alpha occ. eigenvalues -- -1.39692 -1.21004 -1.08761 -1.06657 -1.03902 Alpha occ. eigenvalues -- -0.93997 -0.87615 -0.86611 -0.83384 -0.78333 Alpha occ. eigenvalues -- -0.74281 -0.70981 -0.70608 -0.68738 -0.66311 Alpha occ. eigenvalues -- -0.64121 -0.62271 -0.61989 -0.60330 -0.59049 Alpha occ. eigenvalues -- -0.57056 -0.56901 -0.56756 -0.53956 -0.52672 Alpha occ. eigenvalues -- -0.47813 -0.47330 -0.46665 -0.45805 -0.45575 Alpha occ. eigenvalues -- -0.42764 -0.37743 Alpha virt. eigenvalues -- 0.13893 0.16421 0.16709 0.23647 0.26438 Alpha virt. eigenvalues -- 0.28208 0.29982 0.30549 0.32359 0.32524 Alpha virt. eigenvalues -- 0.34315 0.35471 0.35657 0.36263 0.37110 Alpha virt. eigenvalues -- 0.37882 0.40180 0.41099 0.41131 0.45229 Alpha virt. eigenvalues -- 0.45905 0.48960 0.55490 0.57978 0.59783 Alpha virt. eigenvalues -- 0.64543 0.65891 0.68169 0.83363 0.88300 Alpha virt. eigenvalues -- 0.91581 0.95885 0.96917 0.97534 0.98829 Alpha virt. eigenvalues -- 0.99058 1.00257 1.01520 1.04121 1.04563 Alpha virt. eigenvalues -- 1.04791 1.06052 1.07665 1.09347 1.11448 Alpha virt. eigenvalues -- 1.13325 1.16853 1.17322 1.19462 1.23344 Alpha virt. eigenvalues -- 1.23799 1.27258 1.29414 1.29668 1.30705 Alpha virt. eigenvalues -- 1.33073 1.33762 1.34108 1.37082 1.38641 Alpha virt. eigenvalues -- 1.40623 1.40809 1.41195 1.49280 1.61276 Alpha virt. eigenvalues -- 1.63631 1.68004 1.68049 1.79577 1.79938 Alpha virt. eigenvalues -- 1.82108 1.89052 1.90313 1.95176 1.97148 Alpha virt. eigenvalues -- 1.98687 2.03817 2.04362 2.07783 2.17235 Alpha virt. eigenvalues -- 2.25951 2.27014 2.44685 2.56443 2.76345 Alpha virt. eigenvalues -- 2.87904 3.41981 3.55613 3.69106 3.91141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.444191 0.088478 -0.060677 -0.075672 0.180507 -0.001194 2 C 0.088478 6.225415 0.038249 -0.060697 -0.099197 0.002385 3 C -0.060677 0.038249 6.225720 0.088428 -0.099215 -0.084337 4 C -0.075672 -0.060697 0.088428 4.444100 0.180554 0.571632 5 O 0.180507 -0.099197 -0.099215 0.180554 8.636522 -0.046935 6 O -0.001194 0.002385 -0.084337 0.571632 -0.046935 8.122257 7 O 0.571650 -0.084297 0.002384 -0.001195 -0.046932 -0.000002 8 C -0.000467 0.004636 -0.110413 0.005016 -0.000050 -0.000002 9 C 0.006058 -0.045686 0.181727 -0.055605 0.001362 0.003036 10 C -0.055576 0.181860 -0.045699 0.006064 0.001357 -0.000017 11 C 0.005014 -0.110449 0.004646 -0.000467 -0.000050 0.000000 12 H -0.000231 -0.040335 0.003070 -0.000083 0.000034 0.000000 13 H -0.000083 0.003071 -0.040366 -0.000231 0.000034 0.002052 14 C -0.008860 -0.103733 0.004518 0.002225 0.000554 0.000025 15 H 0.003625 -0.002938 0.000774 -0.000338 -0.000239 -0.000002 16 H -0.000089 0.004037 -0.000263 0.000009 0.000005 0.000000 17 C 0.002220 0.004559 -0.103662 -0.008890 0.000551 -0.001755 18 H -0.000336 0.000768 -0.002931 0.003635 -0.000243 0.001277 19 H 0.000009 -0.000262 0.004041 -0.000089 0.000005 -0.000007 20 H 0.000002 0.000059 0.001450 -0.000021 0.000000 0.000000 21 H -0.000021 0.001450 0.000059 0.000002 0.000000 0.000000 22 H 0.002612 -0.030793 0.393504 -0.031285 0.001280 -0.000256 23 H -0.031311 0.393489 -0.030800 0.002613 0.001282 -0.000005 7 8 9 10 11 12 1 C 0.571650 -0.000467 0.006058 -0.055576 0.005014 -0.000231 2 C -0.084297 0.004636 -0.045686 0.181860 -0.110449 -0.040335 3 C 0.002384 -0.110413 0.181727 -0.045699 0.004646 0.003070 4 C -0.001195 0.005016 -0.055605 0.006064 -0.000467 -0.000083 5 O -0.046932 -0.000050 0.001362 0.001357 -0.000050 0.000034 6 O -0.000002 -0.000002 0.003036 -0.000017 0.000000 0.000000 7 O 8.122147 0.000000 -0.000017 0.003028 -0.000002 0.002050 8 C 0.000000 5.362581 0.284187 -0.101276 0.484408 0.002982 9 C -0.000017 0.284187 5.691327 -0.079515 -0.101240 -0.000359 10 C 0.003028 -0.101276 -0.079515 5.691168 0.284110 0.410202 11 C -0.000002 0.484408 -0.101240 0.284110 5.362577 -0.029936 12 H 0.002050 0.002982 -0.000359 0.410202 -0.029936 0.427101 13 H 0.000000 -0.029930 0.410203 -0.000359 0.002981 0.000005 14 C -0.001750 0.009026 -0.063488 0.248311 -0.114055 -0.028620 15 H 0.001269 -0.000258 0.003058 -0.043077 0.004539 -0.001385 16 H -0.000007 0.001017 0.003099 -0.042249 -0.001520 -0.001790 17 C 0.000025 -0.114131 0.248245 -0.063421 0.009030 0.002575 18 H -0.000002 0.004538 -0.043041 0.003059 -0.000258 -0.000038 19 H 0.000000 -0.001526 -0.042297 0.003095 0.001021 -0.000044 20 H 0.000000 0.404490 -0.027210 0.002664 -0.033194 -0.000031 21 H 0.000000 -0.033189 0.002663 -0.027207 0.404488 -0.001699 22 H -0.000005 -0.003206 -0.024450 0.001659 0.001006 -0.000031 23 H -0.000252 0.001006 0.001659 -0.024411 -0.003209 -0.001039 13 14 15 16 17 18 1 C -0.000083 -0.008860 0.003625 -0.000089 0.002220 -0.000336 2 C 0.003071 -0.103733 -0.002938 0.004037 0.004559 0.000768 3 C -0.040366 0.004518 0.000774 -0.000263 -0.103662 -0.002931 4 C -0.000231 0.002225 -0.000338 0.000009 -0.008890 0.003635 5 O 0.000034 0.000554 -0.000239 0.000005 0.000551 -0.000243 6 O 0.002052 0.000025 -0.000002 0.000000 -0.001755 0.001277 7 O 0.000000 -0.001750 0.001269 -0.000007 0.000025 -0.000002 8 C -0.029930 0.009026 -0.000258 0.001017 -0.114131 0.004538 9 C 0.410203 -0.063488 0.003058 0.003099 0.248245 -0.043041 10 C -0.000359 0.248311 -0.043077 -0.042249 -0.063421 0.003059 11 C 0.002981 -0.114055 0.004539 -0.001520 0.009030 -0.000258 12 H 0.000005 -0.028620 -0.001385 -0.001790 0.002575 -0.000038 13 H 0.427126 0.002578 -0.000038 -0.000044 -0.028621 -0.001387 14 C 0.002578 5.508062 0.387275 0.396542 0.225127 -0.040371 15 H -0.000038 0.387275 0.472736 -0.020990 -0.040389 -0.002356 16 H -0.000044 0.396542 -0.020990 0.463926 -0.038642 0.001696 17 C -0.028621 0.225127 -0.040389 -0.038642 5.508060 0.387286 18 H -0.001387 -0.040371 -0.002356 0.001696 0.387286 0.472611 19 H -0.001790 -0.038658 0.001700 -0.004128 0.396544 -0.020972 20 H -0.001699 0.000005 0.000001 -0.000006 0.000870 -0.000012 21 H -0.000031 0.000870 -0.000012 0.000112 0.000005 0.000001 22 H -0.001042 -0.000096 -0.000004 0.000002 0.002598 0.000015 23 H -0.000031 0.002597 0.000015 -0.000029 -0.000097 -0.000004 19 20 21 22 23 1 C 0.000009 0.000002 -0.000021 0.002612 -0.031311 2 C -0.000262 0.000059 0.001450 -0.030793 0.393489 3 C 0.004041 0.001450 0.000059 0.393504 -0.030800 4 C -0.000089 -0.000021 0.000002 -0.031285 0.002613 5 O 0.000005 0.000000 0.000000 0.001280 0.001282 6 O -0.000007 0.000000 0.000000 -0.000256 -0.000005 7 O 0.000000 0.000000 0.000000 -0.000005 -0.000252 8 C -0.001526 0.404490 -0.033189 -0.003206 0.001006 9 C -0.042297 -0.027210 0.002663 -0.024450 0.001659 10 C 0.003095 0.002664 -0.027207 0.001659 -0.024411 11 C 0.001021 -0.033194 0.404488 0.001006 -0.003209 12 H -0.000044 -0.000031 -0.001699 -0.000031 -0.001039 13 H -0.001790 -0.001699 -0.000031 -0.001042 -0.000031 14 C -0.038658 0.000005 0.000870 -0.000096 0.002597 15 H 0.001700 0.000001 -0.000012 -0.000004 0.000015 16 H -0.004128 -0.000006 0.000112 0.000002 -0.000029 17 C 0.396544 0.000870 0.000005 0.002598 -0.000097 18 H -0.020972 -0.000012 0.000001 0.000015 -0.000004 19 H 0.463963 0.000112 -0.000006 -0.000029 0.000002 20 H 0.000112 0.409619 -0.001313 0.000060 -0.000003 21 H -0.000006 -0.001313 0.409603 -0.000003 0.000061 22 H -0.000029 0.000060 -0.000003 0.393275 -0.001600 23 H 0.000002 -0.000003 0.000061 -0.001600 0.393309 Mulliken charges: 1 1 C 0.930151 2 C -0.370065 3 C -0.370209 4 C 0.930296 5 O -0.711184 6 O -0.568153 7 O -0.568093 8 C -0.169441 9 C -0.353718 10 C -0.353770 11 C -0.169440 12 H 0.257603 13 H 0.257602 14 C -0.388084 15 H 0.237035 16 H 0.239313 17 C -0.388089 18 H 0.237062 19 H 0.239316 20 H 0.244155 21 H 0.244166 22 H 0.296788 23 H 0.296759 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.930151 2 C -0.073306 3 C -0.073421 4 C 0.930296 5 O -0.711184 6 O -0.568153 7 O -0.568093 8 C 0.074713 9 C -0.096116 10 C -0.096167 11 C 0.074727 14 C 0.088264 17 C 0.088290 Electronic spatial extent (au): = 1810.7761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5148 Y= 0.0026 Z= -1.8413 Tot= 5.8141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2769 YY= -85.8418 ZZ= -71.6371 XY= -0.0002 XZ= -2.7305 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3583 YY= -4.9232 ZZ= 9.2815 XY= -0.0002 XZ= -2.7305 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9524 YYY= 0.0320 ZZZ= 0.4078 XYY= -31.5924 XXY= -0.0155 XXZ= -10.0742 XZZ= 9.7040 YZZ= -0.0044 YYZ= -4.6819 XYZ= -0.0048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.5692 YYYY= -856.6983 ZZZZ= -362.2658 XXXY= -0.0388 XXXZ= 7.1613 YYYX= 0.0002 YYYZ= 0.0012 ZZZX= -7.1077 ZZZY= 0.0103 XXYY= -366.4078 XXZZ= -244.9576 YYZZ= -180.5156 XXYZ= -0.0074 YYXZ= -0.8006 ZZXY= 0.0029 N-N= 8.384529157120D+02 E-N=-3.094187922379D+03 KE= 6.046332790307D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C10H10O3|JS4211|29-Nov-2 013|0||# opt hf/3-21g geom=connectivity||JS_exo_product_opt||0,1|C,-1. 4836765106,-1.7634081954,-1.9229343866|C,-1.417111738,-3.2512974702,-1 .6388331729|C,0.0820862041,-3.5579840933,-1.5141965028|C,0.7679479171, -2.2240530014,-1.7351919571|O,-0.1959547869,-1.2571804497,-1.962850668 3|O,1.9283570896,-1.9640911868,-1.7115572194|O,-2.4383202552,-1.070602 7323,-2.075529564|C,-0.5229142544,-5.3195203606,0.0960449026|C,0.38782 45308,-4.1230275075,-0.1004665352|C,-2.1388229678,-3.6057614081,-0.310 2405813|C,-1.8112384258,-5.055784486,-0.0109626214|H,-3.1986209803,-3. 4240859669,-0.408717739|H,1.4355059892,-4.3729902473,-0.0242206502|C,- 1.5299933062,-2.7445302553,0.8289475522|H,-1.6985741828,-1.6928518874, 0.6316621891|H,-2.0405174668,-2.9839656724,1.7517055337|C,-0.008218950 2,-3.0564201369,0.9556584997|H,0.5869731533,-2.1611625171,0.8227918356 |H,0.214361114,-3.4472324278,1.9390858963|H,-0.1221008698,-6.288398223 1,0.3156227318|H,-2.5877644816,-5.7836720284,0.1106445153|H,0.42702367 7,-4.254712622,-2.2651755015|H,-1.8826478188,-3.7821445943,-2.45726672 64||Version=EM64W-G09RevD.01|State=1-A|HF=-605.7187353|RMSD=5.579e-009 |RMSF=2.580e-005|Dipole=-0.4926387,-2.1182852,0.7089259|Quadrupole=-3. 6564489,-1.5266394,5.1830883,0.0774533,0.1444314,4.3092428|PG=C01 [X(C 10H10O3)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 10:36:19 2013.