Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 556. 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 20-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Di els-Alder\iii_endo_HF2.chk Default route: MaxDisk=10GB ------------------------------------- # opt freq 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.04351 -0.89979 1.35867 C 1.11997 -1.2545 -0.13767 C 0.92392 1.33074 0.15375 C 0.82285 0.63552 1.52496 H 0.24679 -1.45769 1.8347 H 1.96975 -1.20125 1.83284 H -0.14142 0.83661 1.97775 H 1.57248 1.05408 2.18492 C -0.12657 -0.71956 -0.86848 H -0.12688 -1.06669 -1.89443 C -0.19262 0.81253 -0.77622 H -0.11924 1.29603 -1.74101 H 0.82001 2.40213 0.2664 H 1.17507 -2.32728 -0.26667 C 2.27764 0.97605 -0.49147 H 2.39895 1.52274 -1.41952 C 2.35328 -0.56367 -0.75142 H 2.39593 -0.76656 -1.81586 C -1.40624 -1.19518 -0.20677 C -1.56005 1.10481 -0.19134 O -1.75257 -2.30557 0.0426 O -2.07546 2.15462 0.02484 O -2.17827 -0.0944 0.11883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 estimate D2E/DX2 ! ! R2 R(1,4) 1.56 estimate D2E/DX2 ! ! R3 R(1,5) 1.0829 estimate D2E/DX2 ! ! R4 R(1,6) 1.0833 estimate D2E/DX2 ! ! R5 R(2,9) 1.5408 estimate D2E/DX2 ! ! R6 R(2,14) 1.0819 estimate D2E/DX2 ! ! R7 R(2,17) 1.5411 estimate D2E/DX2 ! ! R8 R(3,4) 1.5407 estimate D2E/DX2 ! ! R9 R(3,11) 1.5427 estimate D2E/DX2 ! ! R10 R(3,13) 1.0823 estimate D2E/DX2 ! ! R11 R(3,15) 1.541 estimate D2E/DX2 ! ! R12 R(4,7) 1.0841 estimate D2E/DX2 ! ! R13 R(4,8) 1.0829 estimate D2E/DX2 ! ! R14 R(9,10) 1.0831 estimate D2E/DX2 ! ! R15 R(9,11) 1.5363 estimate D2E/DX2 ! ! R16 R(9,19) 1.5171 estimate D2E/DX2 ! ! R17 R(11,12) 1.0817 estimate D2E/DX2 ! ! R18 R(11,20) 1.5157 estimate D2E/DX2 ! ! R19 R(15,16) 1.0839 estimate D2E/DX2 ! ! R20 R(15,17) 1.5633 estimate D2E/DX2 ! ! R21 R(17,18) 1.0844 estimate D2E/DX2 ! ! R22 R(19,21) 1.1896 estimate D2E/DX2 ! ! R23 R(19,23) 1.3834 estimate D2E/DX2 ! ! R24 R(20,22) 1.1893 estimate D2E/DX2 ! ! R25 R(20,23) 1.3844 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.7158 estimate D2E/DX2 ! ! A2 A(2,1,5) 110.1859 estimate D2E/DX2 ! ! A3 A(2,1,6) 108.5903 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.8625 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.3739 estimate D2E/DX2 ! ! A6 A(5,1,6) 107.0538 estimate D2E/DX2 ! ! A7 A(1,2,9) 109.9246 estimate D2E/DX2 ! ! A8 A(1,2,14) 110.2942 estimate D2E/DX2 ! ! A9 A(1,2,17) 108.8752 estimate D2E/DX2 ! ! A10 A(9,2,14) 109.2017 estimate D2E/DX2 ! ! A11 A(9,2,17) 107.6324 estimate D2E/DX2 ! ! A12 A(14,2,17) 110.8701 estimate D2E/DX2 ! ! A13 A(4,3,11) 109.7209 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.3504 estimate D2E/DX2 ! ! A15 A(4,3,15) 109.0504 estimate D2E/DX2 ! ! A16 A(11,3,13) 109.013 estimate D2E/DX2 ! ! A17 A(11,3,15) 107.8228 estimate D2E/DX2 ! ! A18 A(13,3,15) 110.8406 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.874 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.6642 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.3313 estimate D2E/DX2 ! ! A22 A(3,4,7) 110.2652 estimate D2E/DX2 ! ! A23 A(3,4,8) 108.8187 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.8276 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.7696 estimate D2E/DX2 ! ! A26 A(2,9,11) 110.642 estimate D2E/DX2 ! ! A27 A(2,9,19) 111.511 estimate D2E/DX2 ! ! A28 A(10,9,11) 112.1169 estimate D2E/DX2 ! ! A29 A(10,9,19) 108.2068 estimate D2E/DX2 ! ! A30 A(11,9,19) 104.4884 estimate D2E/DX2 ! ! A31 A(3,11,9) 109.8817 estimate D2E/DX2 ! ! A32 A(3,11,12) 109.7806 estimate D2E/DX2 ! ! A33 A(3,11,20) 110.8271 estimate D2E/DX2 ! ! A34 A(9,11,12) 112.9108 estimate D2E/DX2 ! ! A35 A(9,11,20) 104.7305 estimate D2E/DX2 ! ! A36 A(12,11,20) 108.6142 estimate D2E/DX2 ! ! A37 A(3,15,16) 109.9203 estimate D2E/DX2 ! ! A38 A(3,15,17) 109.8048 estimate D2E/DX2 ! ! A39 A(16,15,17) 110.4238 estimate D2E/DX2 ! ! A40 A(2,17,15) 109.6675 estimate D2E/DX2 ! ! A41 A(2,17,18) 109.7865 estimate D2E/DX2 ! ! A42 A(15,17,18) 110.4494 estimate D2E/DX2 ! ! A43 A(9,19,21) 129.0228 estimate D2E/DX2 ! ! A44 A(9,19,23) 108.9007 estimate D2E/DX2 ! ! A45 A(21,19,23) 122.0688 estimate D2E/DX2 ! ! A46 A(11,20,22) 129.1482 estimate D2E/DX2 ! ! A47 A(11,20,23) 108.8014 estimate D2E/DX2 ! ! A48 A(22,20,23) 122.0311 estimate D2E/DX2 ! ! A49 A(19,23,20) 112.7888 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -53.9741 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -174.4404 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 63.6996 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 68.3571 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -52.1092 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -173.9692 estimate D2E/DX2 ! ! D7 D(6,1,2,9) -174.6859 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 64.8478 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -57.0122 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -6.8945 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 115.1083 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -126.8768 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -128.8223 estimate D2E/DX2 ! ! D14 D(5,1,4,7) -6.8196 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 111.1953 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 112.7318 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -125.2654 estimate D2E/DX2 ! ! D18 D(6,1,4,8) -7.2505 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -173.5464 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 62.1953 estimate D2E/DX2 ! ! D21 D(1,2,9,19) -53.6433 estimate D2E/DX2 ! ! D22 D(14,2,9,10) -52.422 estimate D2E/DX2 ! ! D23 D(14,2,9,11) -176.6803 estimate D2E/DX2 ! ! D24 D(14,2,9,19) 67.4811 estimate D2E/DX2 ! ! D25 D(17,2,9,10) 68.0108 estimate D2E/DX2 ! ! D26 D(17,2,9,11) -56.2474 estimate D2E/DX2 ! ! D27 D(17,2,9,19) -172.0861 estimate D2E/DX2 ! ! D28 D(1,2,17,15) -55.8818 estimate D2E/DX2 ! ! D29 D(1,2,17,18) -177.4078 estimate D2E/DX2 ! ! D30 D(9,2,17,15) 63.2337 estimate D2E/DX2 ! ! D31 D(9,2,17,18) -58.2923 estimate D2E/DX2 ! ! D32 D(14,2,17,15) -177.3914 estimate D2E/DX2 ! ! D33 D(14,2,17,18) 61.0825 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 62.6154 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -59.6245 estimate D2E/DX2 ! ! D36 D(11,3,4,8) -176.487 estimate D2E/DX2 ! ! D37 D(13,3,4,1) -177.247 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 60.5131 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -56.3494 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -55.274 estimate D2E/DX2 ! ! D41 D(15,3,4,7) -177.5139 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 65.6237 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -54.9418 estimate D2E/DX2 ! ! D44 D(4,3,11,12) -179.6911 estimate D2E/DX2 ! ! D45 D(4,3,11,20) 60.3266 estimate D2E/DX2 ! ! D46 D(13,3,11,9) -175.8901 estimate D2E/DX2 ! ! D47 D(13,3,11,12) 59.3606 estimate D2E/DX2 ! ! D48 D(13,3,11,20) -60.6217 estimate D2E/DX2 ! ! D49 D(15,3,11,9) 63.7086 estimate D2E/DX2 ! ! D50 D(15,3,11,12) -61.0407 estimate D2E/DX2 ! ! D51 D(15,3,11,20) 178.977 estimate D2E/DX2 ! ! D52 D(4,3,15,16) -175.3387 estimate D2E/DX2 ! ! D53 D(4,3,15,17) 62.9925 estimate D2E/DX2 ! ! D54 D(11,3,15,16) 65.5829 estimate D2E/DX2 ! ! D55 D(11,3,15,17) -56.0858 estimate D2E/DX2 ! ! D56 D(13,3,15,16) -53.6625 estimate D2E/DX2 ! ! D57 D(13,3,15,17) -175.3313 estimate D2E/DX2 ! ! D58 D(2,9,11,3) -6.312 estimate D2E/DX2 ! ! D59 D(2,9,11,12) 116.6122 estimate D2E/DX2 ! ! D60 D(2,9,11,20) -125.3907 estimate D2E/DX2 ! ! D61 D(10,9,11,3) -129.2171 estimate D2E/DX2 ! ! D62 D(10,9,11,12) -6.2928 estimate D2E/DX2 ! ! D63 D(10,9,11,20) 111.7042 estimate D2E/DX2 ! ! D64 D(19,9,11,3) 113.8236 estimate D2E/DX2 ! ! D65 D(19,9,11,12) -123.2522 estimate D2E/DX2 ! ! D66 D(19,9,11,20) -5.2551 estimate D2E/DX2 ! ! D67 D(2,9,19,21) -54.5858 estimate D2E/DX2 ! ! D68 D(2,9,19,23) 124.4043 estimate D2E/DX2 ! ! D69 D(10,9,19,21) 66.2353 estimate D2E/DX2 ! ! D70 D(10,9,19,23) -114.7745 estimate D2E/DX2 ! ! D71 D(11,9,19,21) -174.1377 estimate D2E/DX2 ! ! D72 D(11,9,19,23) 4.8525 estimate D2E/DX2 ! ! D73 D(3,11,20,22) 64.0746 estimate D2E/DX2 ! ! D74 D(3,11,20,23) -114.3304 estimate D2E/DX2 ! ! D75 D(9,11,20,22) -177.4857 estimate D2E/DX2 ! ! D76 D(9,11,20,23) 4.1093 estimate D2E/DX2 ! ! D77 D(12,11,20,22) -56.6018 estimate D2E/DX2 ! ! D78 D(12,11,20,23) 124.9931 estimate D2E/DX2 ! ! D79 D(3,15,17,2) -6.2956 estimate D2E/DX2 ! ! D80 D(3,15,17,18) 114.8315 estimate D2E/DX2 ! ! D81 D(16,15,17,2) -127.6627 estimate D2E/DX2 ! ! D82 D(16,15,17,18) -6.5357 estimate D2E/DX2 ! ! D83 D(9,19,23,20) -2.4472 estimate D2E/DX2 ! ! D84 D(21,19,23,20) 176.6269 estimate D2E/DX2 ! ! D85 D(11,20,23,19) -1.1339 estimate D2E/DX2 ! ! D86 D(22,20,23,19) -179.6748 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 1.043508 -0.899790 1.358665 2 6 0 1.119973 -1.254503 -0.137667 3 6 0 0.923916 1.330744 0.153747 4 6 0 0.822850 0.635523 1.524955 5 1 0 0.246792 -1.457690 1.834699 6 1 0 1.969751 -1.201249 1.832841 7 1 0 -0.141419 0.836608 1.977745 8 1 0 1.572480 1.054077 2.184916 9 6 0 -0.126572 -0.719561 -0.868482 10 1 0 -0.126875 -1.066686 -1.894433 11 6 0 -0.192620 0.812525 -0.776218 12 1 0 -0.119236 1.296030 -1.741010 13 1 0 0.820010 2.402130 0.266395 14 1 0 1.175070 -2.327282 -0.266671 15 6 0 2.277643 0.976049 -0.491466 16 1 0 2.398946 1.522736 -1.419516 17 6 0 2.353280 -0.563666 -0.751418 18 1 0 2.395932 -0.766555 -1.815859 19 6 0 -1.406244 -1.195175 -0.206766 20 6 0 -1.560052 1.104813 -0.191335 21 8 0 -1.752566 -2.305567 0.042603 22 8 0 -2.075460 2.154615 0.024844 23 8 0 -2.178268 -0.094396 0.118833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539701 0.000000 3 C 2.537994 2.608996 0.000000 4 C 1.559977 2.534717 1.540700 0.000000 5 H 1.082874 2.166554 3.325577 2.193017 0.000000 6 H 1.083350 2.146593 3.213116 2.187214 1.741939 7 H 2.191436 3.230917 2.169350 1.084098 2.331303 8 H 2.186344 3.305858 2.150076 1.082904 2.861656 9 C 2.522252 1.540821 2.520363 2.909673 2.826910 10 H 3.461257 2.162437 3.323684 3.935951 3.768148 11 C 3.002959 2.530465 1.542737 2.521489 3.487671 12 H 3.972604 3.257540 2.163209 3.462705 4.527985 13 H 3.485065 3.691099 1.082291 2.169074 4.205516 14 H 2.167201 1.081912 3.690662 3.480258 2.456348 15 C 2.909441 2.537860 1.541001 2.509648 3.931728 16 H 3.927357 3.315413 2.165117 3.455595 4.909646 17 C 2.506179 1.541101 2.539920 2.993684 3.453197 18 H 3.453173 2.163907 3.231848 3.949867 4.292207 19 C 2.922176 2.527858 3.455413 3.364398 2.639890 20 C 3.633106 3.570964 2.517980 2.973904 3.733085 21 O 3.395034 3.064101 4.516488 4.180926 2.815659 22 O 4.564694 4.675392 3.113139 3.599746 4.660169 23 O 3.544811 3.505715 3.414057 3.393622 3.268590 6 7 8 9 10 6 H 0.000000 7 H 2.937839 0.000000 8 H 2.316954 1.740018 0.000000 9 C 3.453077 3.243901 3.918649 0.000000 10 H 4.278612 4.314684 4.901687 1.083084 0.000000 11 C 3.941868 2.754544 3.455755 1.536282 2.187730 12 H 4.834530 3.747092 4.281745 2.196353 2.367704 13 H 4.093898 2.510762 2.462556 3.453827 4.195051 14 H 2.511458 4.096431 4.195450 2.154348 2.435934 15 C 3.199660 3.459524 2.768820 2.966055 3.452939 16 H 4.264051 4.297163 3.727548 3.421955 3.648345 17 C 2.689238 3.953811 3.442208 2.487503 2.776811 18 H 3.699135 4.837325 4.472021 2.694950 2.541812 19 C 3.944284 3.240372 4.433066 1.517115 2.121677 20 C 4.677042 2.605640 3.932162 2.416968 3.109654 21 O 4.275525 4.026640 5.189667 2.447314 2.815991 22 O 5.558274 3.048193 4.380018 3.585678 4.225800 23 O 4.622663 2.910511 4.433486 2.361160 3.034271 11 12 13 14 15 11 C 0.000000 12 H 1.081659 0.000000 13 H 2.153905 2.476957 0.000000 14 H 3.462456 4.120351 4.772585 0.000000 15 C 2.491992 2.721907 2.175489 3.489727 0.000000 16 H 2.763050 2.548724 2.471572 4.201138 1.083909 17 C 2.894153 3.248245 3.490388 2.175661 1.563336 18 H 3.205456 3.253603 4.106078 2.515225 2.191958 19 C 2.414129 3.196310 4.256841 2.819297 4.285591 20 C 1.515715 2.124619 2.749044 4.389287 3.851566 21 O 3.581396 4.338265 5.369417 2.944007 5.224636 22 O 2.447037 2.771682 2.916052 5.544216 4.539284 23 O 2.359326 3.103532 3.904368 4.047131 4.623144 16 17 18 19 20 16 H 0.000000 17 C 2.191236 0.000000 18 H 2.323349 1.084444 0.000000 19 C 4.830867 3.850905 4.150836 0.000000 20 C 4.166144 4.290884 4.668073 2.305177 0.000000 21 O 5.833416 4.530194 4.799216 1.189577 3.423811 22 O 4.744023 5.254081 5.649316 3.423826 1.189312 23 O 5.092398 4.638155 5.011800 1.383384 1.384376 21 22 23 21 O 0.000000 22 O 4.471890 0.000000 23 O 2.253067 2.253321 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 -1.124769 0.891414 1.349063 2 6 0 -1.200870 1.236952 -0.149432 3 6 0 -0.976547 -1.344265 0.156930 4 6 0 -0.887312 -0.640368 1.524528 5 1 0 -0.335779 1.460894 1.824250 6 1 0 -2.055726 1.185023 1.818913 7 1 0 0.077840 -0.828051 1.981175 8 1 0 -1.634096 -1.063693 2.184672 9 6 0 0.053745 0.712071 -0.873704 10 1 0 0.053123 1.053493 -1.901567 11 6 0 0.136781 -0.818638 -0.772723 12 1 0 0.071658 -1.308274 -1.735012 13 1 0 -0.860905 -2.413771 0.275838 14 1 0 -1.267675 2.308311 -0.284565 15 6 0 -2.332301 -1.008444 -0.494101 16 1 0 -2.444735 -1.561594 -1.419434 17 6 0 -2.424524 0.528857 -0.762837 18 1 0 -2.466361 0.725356 -1.828508 19 6 0 1.326045 1.205749 -0.211005 20 6 0 1.505712 -1.092236 -0.182329 21 8 0 1.659107 2.321342 0.033162 22 8 0 2.032284 -2.134943 0.041159 23 8 0 2.109472 0.115571 0.122916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2535284 0.9266055 0.6850694 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 834.3988722847 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= 3.92D-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) = -605.603170307 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0025 ********************************************************************** 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 -- -20.54410 -20.48791 -20.48696 -11.36598 -11.36501 Alpha occ. eigenvalues -- -11.23226 -11.23174 -11.23121 -11.23085 -11.22159 Alpha occ. eigenvalues -- -11.21723 -11.18871 -11.18616 -1.52351 -1.45619 Alpha occ. eigenvalues -- -1.40444 -1.20786 -1.08114 -1.07747 -1.02146 Alpha occ. eigenvalues -- -0.94747 -0.87433 -0.86018 -0.84459 -0.78935 Alpha occ. eigenvalues -- -0.74268 -0.71241 -0.70774 -0.68996 -0.67182 Alpha occ. eigenvalues -- -0.64780 -0.62746 -0.61140 -0.60047 -0.58603 Alpha occ. eigenvalues -- -0.57385 -0.57011 -0.55235 -0.53468 -0.52896 Alpha occ. eigenvalues -- -0.48611 -0.47471 -0.46917 -0.46561 -0.45122 Alpha occ. eigenvalues -- -0.43659 -0.33757 Alpha virt. eigenvalues -- 0.04224 0.14470 0.15668 0.22691 0.25887 Alpha virt. eigenvalues -- 0.27568 0.29843 0.31138 0.31465 0.32131 Alpha virt. eigenvalues -- 0.33300 0.34051 0.35377 0.35642 0.35934 Alpha virt. eigenvalues -- 0.37128 0.39196 0.39426 0.40696 0.42524 Alpha virt. eigenvalues -- 0.45081 0.46081 0.51931 0.56144 0.57448 Alpha virt. eigenvalues -- 0.59983 0.64709 0.66342 0.82159 0.88889 Alpha virt. eigenvalues -- 0.93768 0.96039 0.97308 0.97402 0.98188 Alpha virt. eigenvalues -- 0.99171 0.99279 1.01335 1.02598 1.03387 Alpha virt. eigenvalues -- 1.04141 1.04912 1.05846 1.07360 1.08340 Alpha virt. eigenvalues -- 1.10379 1.14106 1.17489 1.18013 1.19509 Alpha virt. eigenvalues -- 1.23085 1.24032 1.26111 1.28389 1.29460 Alpha virt. eigenvalues -- 1.31458 1.31805 1.33784 1.35453 1.38393 Alpha virt. eigenvalues -- 1.38928 1.40816 1.41586 1.48091 1.55355 Alpha virt. eigenvalues -- 1.57988 1.60915 1.69446 1.72463 1.80605 Alpha virt. eigenvalues -- 1.83318 1.88137 1.89600 1.94610 1.96753 Alpha virt. eigenvalues -- 1.98201 2.02471 2.04347 2.12477 2.16776 Alpha virt. eigenvalues -- 2.24663 2.27718 2.44264 2.58433 2.70571 Alpha virt. eigenvalues -- 2.89438 3.33165 3.54724 3.68462 3.89613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.518629 0.225710 -0.061443 0.217419 0.388021 0.396682 2 C 0.225710 5.726215 -0.068614 -0.062775 -0.043138 -0.042922 3 C -0.061443 -0.068614 5.722606 0.224296 0.003152 0.002661 4 C 0.217419 -0.062775 0.224296 5.519648 -0.039355 -0.038680 5 H 0.388021 -0.043138 0.003152 -0.039355 0.468963 -0.020267 6 H 0.396682 -0.042922 0.002661 -0.038680 -0.020267 0.457184 7 H -0.040909 0.002686 -0.045389 0.389734 -0.003515 0.001925 8 H -0.037806 0.003186 -0.041039 0.396442 0.001390 -0.003684 9 C -0.087252 0.161754 -0.052938 0.000352 -0.002473 0.004196 10 H 0.002761 -0.026565 0.001880 -0.000093 -0.000013 -0.000029 11 C 0.007346 -0.048367 0.177597 -0.095960 0.000326 -0.000125 12 H -0.000179 0.001786 -0.026805 0.002975 0.000001 0.000002 13 H 0.002652 -0.000400 0.404135 -0.030473 -0.000043 -0.000061 14 H -0.031612 0.405839 -0.000355 0.002761 -0.002164 -0.001937 15 C 0.001154 -0.074319 0.267527 -0.092138 -0.000203 0.001307 16 H -0.000203 0.004976 -0.062524 0.003528 0.000002 -0.000004 17 C -0.091536 0.270217 -0.072107 0.005971 0.003388 -0.001183 18 H 0.003739 -0.063919 0.005595 -0.000204 -0.000047 0.000083 19 C -0.012135 -0.052374 0.006765 0.001859 0.004531 -0.000043 20 C 0.001205 0.005313 -0.056550 -0.005708 -0.000128 0.000003 21 O -0.002136 0.003873 -0.000011 0.000009 0.002383 -0.000002 22 O 0.000016 -0.000019 0.002032 -0.000929 0.000001 0.000000 23 O 0.000151 0.001659 0.000602 0.000926 -0.000381 0.000000 7 8 9 10 11 12 1 C -0.040909 -0.037806 -0.087252 0.002761 0.007346 -0.000179 2 C 0.002686 0.003186 0.161754 -0.026565 -0.048367 0.001786 3 C -0.045389 -0.041039 -0.052938 0.001880 0.177597 -0.026805 4 C 0.389734 0.396442 0.000352 -0.000093 -0.095960 0.002975 5 H -0.003515 0.001390 -0.002473 -0.000013 0.000326 0.000001 6 H 0.001925 -0.003684 0.004196 -0.000029 -0.000125 0.000002 7 H 0.481334 -0.020513 0.001031 0.000000 -0.002531 0.000011 8 H -0.020513 0.455020 -0.000194 0.000002 0.004068 -0.000025 9 C 0.001031 -0.000194 6.252652 0.394491 0.043441 -0.030612 10 H 0.000000 0.000002 0.394491 0.400475 -0.032336 -0.001589 11 C -0.002531 0.004068 0.043441 -0.032336 6.247449 0.393997 12 H 0.000011 -0.000025 -0.030612 -0.001589 0.393997 0.401304 13 H -0.001603 -0.002581 0.003236 -0.000039 -0.054528 -0.001389 14 H -0.000058 -0.000048 -0.050803 -0.001850 0.002976 -0.000041 15 C 0.003430 -0.000668 -0.007659 -0.000411 -0.098381 -0.004143 16 H -0.000047 0.000028 -0.000339 -0.000026 0.004742 0.002399 17 C -0.000273 0.000238 -0.099145 -0.003521 -0.015197 -0.000447 18 H 0.000003 0.000003 0.005658 0.002311 -0.000358 -0.000048 19 C -0.000378 -0.000005 0.090980 -0.032495 -0.062427 0.002464 20 C 0.002353 -0.000126 -0.056417 0.002273 0.085439 -0.031840 21 O -0.000019 0.000000 -0.085898 -0.000264 0.002331 -0.000007 22 O 0.000093 -0.000007 0.002354 -0.000002 -0.083711 -0.000036 23 O 0.000578 0.000012 -0.100457 0.001323 -0.098310 0.001449 13 14 15 16 17 18 1 C 0.002652 -0.031612 0.001154 -0.000203 -0.091536 0.003739 2 C -0.000400 0.405839 -0.074319 0.004976 0.270217 -0.063919 3 C 0.404135 -0.000355 0.267527 -0.062524 -0.072107 0.005595 4 C -0.030473 0.002761 -0.092138 0.003528 0.005971 -0.000204 5 H -0.000043 -0.002164 -0.000203 0.000002 0.003388 -0.000047 6 H -0.000061 -0.001937 0.001307 -0.000004 -0.001183 0.000083 7 H -0.001603 -0.000058 0.003430 -0.000047 -0.000273 0.000003 8 H -0.002581 -0.000048 -0.000668 0.000028 0.000238 0.000003 9 C 0.003236 -0.050803 -0.007659 -0.000339 -0.099145 0.005658 10 H -0.000039 -0.001850 -0.000411 -0.000026 -0.003521 0.002311 11 C -0.054528 0.002976 -0.098381 0.004742 -0.015197 -0.000358 12 H -0.001389 -0.000041 -0.004143 0.002399 -0.000447 -0.000048 13 H 0.441960 0.000011 -0.031095 -0.002550 0.003235 -0.000081 14 H 0.000011 0.442121 0.003060 -0.000056 -0.032400 -0.002487 15 C -0.031095 0.003060 5.401197 0.382665 0.472129 -0.045928 16 H -0.002550 -0.000056 0.382665 0.481716 -0.045358 -0.000965 17 C 0.003235 -0.032400 0.472129 -0.045358 5.400931 0.379814 18 H -0.000081 -0.002487 -0.045928 -0.000965 0.379814 0.483124 19 C -0.000076 0.000516 0.000346 0.000013 0.004009 -0.000169 20 C 0.001077 -0.000052 0.004014 -0.000161 0.000552 0.000017 21 O 0.000000 0.002073 0.000000 0.000000 0.000007 0.000000 22 O 0.002608 0.000000 -0.000002 0.000001 -0.000001 0.000000 23 O 0.000037 0.000024 -0.000049 0.000000 -0.000047 0.000000 19 20 21 22 23 1 C -0.012135 0.001205 -0.002136 0.000016 0.000151 2 C -0.052374 0.005313 0.003873 -0.000019 0.001659 3 C 0.006765 -0.056550 -0.000011 0.002032 0.000602 4 C 0.001859 -0.005708 0.000009 -0.000929 0.000926 5 H 0.004531 -0.000128 0.002383 0.000001 -0.000381 6 H -0.000043 0.000003 -0.000002 0.000000 0.000000 7 H -0.000378 0.002353 -0.000019 0.000093 0.000578 8 H -0.000005 -0.000126 0.000000 -0.000007 0.000012 9 C 0.090980 -0.056417 -0.085898 0.002354 -0.100457 10 H -0.032495 0.002273 -0.000264 -0.000002 0.001323 11 C -0.062427 0.085439 0.002331 -0.083711 -0.098310 12 H 0.002464 -0.031840 -0.000007 -0.000036 0.001449 13 H -0.000076 0.001077 0.000000 0.002608 0.000037 14 H 0.000516 -0.000052 0.002073 0.000000 0.000024 15 C 0.000346 0.004014 0.000000 -0.000002 -0.000049 16 H 0.000013 -0.000161 0.000000 0.000001 0.000000 17 C 0.004009 0.000552 0.000007 -0.000001 -0.000047 18 H -0.000169 0.000017 0.000000 0.000000 0.000000 19 C 4.426512 -0.071581 0.570609 -0.001208 0.184299 20 C -0.071581 4.437192 -0.001127 0.573581 0.177074 21 O 0.570609 -0.001127 8.118521 -0.000002 -0.046785 22 O -0.001208 0.573581 -0.000002 8.112385 -0.046698 23 O 0.184299 0.177074 -0.046785 -0.046698 8.632650 Mulliken charges: 1 1 C -0.400275 2 C -0.329802 3 C -0.331072 4 C -0.399602 5 H 0.239570 6 H 0.244893 7 H 0.232056 8 H 0.246307 9 C -0.385957 10 H 0.293716 11 C -0.377480 12 H 0.290772 13 H 0.265967 14 H 0.264479 15 C -0.181833 16 H 0.232163 17 C -0.179275 18 H 0.233857 19 C 0.939987 20 C 0.933599 21 O -0.563558 22 O -0.560455 23 O -0.708057 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084188 2 C -0.065323 3 C -0.065105 4 C 0.078762 9 C -0.092240 11 C -0.086708 15 C 0.050329 17 C 0.054582 19 C 0.939987 20 C 0.933599 21 O -0.563558 22 O -0.560455 23 O -0.708057 Electronic spatial extent (au): = 1818.4083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9763 Y= -0.4248 Z= -2.3901 Tot= 4.6587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.0131 YY= -87.1420 ZZ= -69.2854 XY= 0.3279 XZ= -2.1950 YZ= 0.0863 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8663 YY= -3.9952 ZZ= 13.8614 XY= 0.3279 XZ= -2.1950 YZ= 0.0863 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.1991 YYY= -4.6238 ZZZ= -4.8589 XYY= -23.3782 XXY= 4.9149 XXZ= -5.9506 XZZ= 5.7705 YZZ= 0.1811 YYZ= -4.2629 XYZ= -1.1684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1325.9219 YYYY= -872.1102 ZZZZ= -365.8207 XXXY= 6.0062 XXXZ= -17.3046 YYYX= -3.3703 YYYZ= 0.7312 ZZZX= 3.5543 ZZZY= -0.2690 XXYY= -388.1402 XXZZ= -240.7395 YYZZ= -183.1186 XXYZ= 3.5786 YYXZ= -3.4323 ZZXY= 1.2444 N-N= 8.343988722847D+02 E-N=-3.084977225567D+03 KE= 6.040859129817D+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 -0.001670700 -0.000066754 0.003511685 2 6 0.029594717 -0.011086887 0.019349238 3 6 0.027021362 0.008619543 0.029911067 4 6 -0.002404989 -0.000833435 0.003923354 5 1 -0.000445668 0.000322498 -0.000311462 6 1 -0.000981722 0.000913835 -0.001373690 7 1 -0.000308726 -0.000244208 -0.000269399 8 1 -0.000478794 -0.000585290 -0.001325731 9 6 -0.000714969 0.009485603 -0.007115137 10 1 -0.000339625 0.000055208 0.000257454 11 6 0.001327094 -0.007622781 -0.007923160 12 1 -0.000338405 -0.000166282 0.000446516 13 1 -0.001405009 -0.000635665 0.000791067 14 1 -0.002103702 -0.000091474 0.001011270 15 6 -0.046612798 -0.148923630 -0.063134990 16 1 0.029721678 0.007884216 0.011277572 17 6 -0.068355313 0.152737327 0.002677857 18 1 0.037424025 -0.009390836 0.005603972 19 6 -0.000269357 -0.002749906 0.001978229 20 6 -0.000704000 0.002054936 0.002543251 21 8 0.000509424 0.001454005 -0.000837009 22 8 0.000799912 -0.001231587 -0.000834750 23 8 0.000735567 0.000101563 -0.000157204 ------------------------------------------------------------------- Cartesian Forces: Max 0.152737327 RMS 0.030061800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123022887 RMS 0.011825629 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 --- 0.00284 0.00537 0.00650 0.00791 0.00855 Eigenvalues --- 0.01305 0.01889 0.01988 0.02785 0.02841 Eigenvalues --- 0.03148 0.03526 0.04142 0.04342 0.04450 Eigenvalues --- 0.04806 0.04920 0.05043 0.05175 0.05411 Eigenvalues --- 0.05650 0.06330 0.07482 0.07595 0.07793 Eigenvalues --- 0.07821 0.08065 0.08242 0.08798 0.09247 Eigenvalues --- 0.09993 0.11114 0.12504 0.16085 0.18963 Eigenvalues --- 0.21790 0.23897 0.24415 0.24636 0.24990 Eigenvalues --- 0.24996 0.26544 0.26994 0.27024 0.28211 Eigenvalues --- 0.28237 0.28433 0.29449 0.30566 0.35463 Eigenvalues --- 0.35504 0.35526 0.35593 0.35624 0.35646 Eigenvalues --- 0.35649 0.35719 0.35764 0.35795 0.44276 Eigenvalues --- 0.47024 1.10240 1.10382 RFO step: Lambda=-8.82183068D-02 EMin= 2.84353994D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.02461163 RMS(Int)= 0.00431678 Iteration 2 RMS(Cart)= 0.00570640 RMS(Int)= 0.00098431 Iteration 3 RMS(Cart)= 0.00001556 RMS(Int)= 0.00098426 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90961 -0.00161 0.00000 -0.00078 -0.00101 2.90860 R2 2.94793 -0.01108 0.00000 -0.01661 -0.01744 2.93049 R3 2.04634 0.00002 0.00000 0.00004 0.00004 2.04637 R4 2.04723 -0.00169 0.00000 -0.00253 -0.00253 2.04470 R5 2.91173 0.00219 0.00000 0.00862 0.00842 2.92015 R6 2.04452 -0.00014 0.00000 -0.00020 -0.00020 2.04431 R7 2.91226 -0.00383 0.00000 -0.01320 -0.01278 2.89948 R8 2.91150 -0.00077 0.00000 -0.00069 -0.00100 2.91050 R9 2.91535 0.00177 0.00000 0.00781 0.00774 2.92309 R10 2.04523 -0.00041 0.00000 -0.00061 -0.00061 2.04462 R11 2.91207 -0.00343 0.00000 -0.01145 -0.01093 2.90114 R12 2.04865 0.00012 0.00000 0.00017 0.00017 2.04882 R13 2.04639 -0.00137 0.00000 -0.00204 -0.00204 2.04435 R14 2.04673 -0.00026 0.00000 -0.00039 -0.00039 2.04634 R15 2.90315 -0.01248 0.00000 -0.00786 -0.00829 2.89486 R16 2.86693 -0.00039 0.00000 -0.00019 -0.00019 2.86674 R17 2.04404 -0.00050 0.00000 -0.00074 -0.00074 2.04330 R18 2.86429 -0.00015 0.00000 -0.00030 -0.00030 2.86399 R19 2.04829 -0.00235 0.00000 -0.00352 -0.00352 2.04477 R20 2.95428 -0.12302 0.00000 -0.24915 -0.24791 2.70637 R21 2.04930 -0.00227 0.00000 -0.00340 -0.00340 2.04590 R22 2.24798 -0.00168 0.00000 -0.00094 -0.00094 2.24704 R23 2.61422 0.00186 0.00000 0.00177 0.00177 2.61599 R24 2.24747 -0.00159 0.00000 -0.00088 -0.00088 2.24659 R25 2.61609 0.00194 0.00000 0.00166 0.00167 2.61776 A1 1.91490 -0.00390 0.00000 -0.00437 -0.00450 1.91040 A2 1.92311 0.00166 0.00000 0.00488 0.00483 1.92794 A3 1.89526 0.00042 0.00000 -0.00372 -0.00373 1.89153 A4 1.93492 0.00631 0.00000 0.01248 0.01266 1.94758 A5 1.92639 -0.00431 0.00000 -0.01121 -0.01138 1.91500 A6 1.86844 -0.00020 0.00000 0.00175 0.00179 1.87024 A7 1.91855 0.00984 0.00000 0.00740 0.00773 1.92628 A8 1.92500 -0.00663 0.00000 -0.01548 -0.01599 1.90901 A9 1.90023 0.00010 0.00000 0.00872 0.00907 1.90930 A10 1.90593 0.00051 0.00000 0.01168 0.01188 1.91781 A11 1.87854 -0.01345 0.00000 -0.03462 -0.03492 1.84362 A12 1.93505 0.00964 0.00000 0.02198 0.02210 1.95715 A13 1.91499 0.01061 0.00000 0.00849 0.00882 1.92381 A14 1.92598 -0.00719 0.00000 -0.01459 -0.01507 1.91090 A15 1.90329 0.00267 0.00000 0.01639 0.01644 1.91973 A16 1.90264 0.00068 0.00000 0.01083 0.01097 1.91360 A17 1.88186 -0.01685 0.00000 -0.04408 -0.04397 1.83789 A18 1.93453 0.01000 0.00000 0.02234 0.02238 1.95692 A19 1.91766 -0.00736 0.00000 -0.01013 -0.01040 1.90726 A20 1.93145 0.00807 0.00000 0.01431 0.01452 1.94597 A21 1.92564 -0.00393 0.00000 -0.00963 -0.00972 1.91593 A22 1.92449 0.00149 0.00000 0.00430 0.00444 1.92893 A23 1.89925 0.00275 0.00000 0.00019 0.00009 1.89933 A24 1.86449 -0.00087 0.00000 0.00109 0.00109 1.86558 A25 1.91584 0.00256 0.00000 0.00582 0.00586 1.92170 A26 1.93107 -0.00638 0.00000 -0.01106 -0.01136 1.91971 A27 1.94623 0.00201 0.00000 0.00131 0.00147 1.94770 A28 1.95681 -0.00041 0.00000 -0.00006 0.00004 1.95685 A29 1.88857 -0.00075 0.00000 0.00180 0.00173 1.89029 A30 1.82367 0.00310 0.00000 0.00223 0.00229 1.82595 A31 1.91780 -0.00522 0.00000 -0.00894 -0.00914 1.90865 A32 1.91603 0.00149 0.00000 0.00258 0.00267 1.91870 A33 1.93430 0.00254 0.00000 0.00314 0.00318 1.93748 A34 1.97067 -0.00070 0.00000 -0.00180 -0.00178 1.96889 A35 1.82789 0.00254 0.00000 0.00261 0.00268 1.83058 A36 1.89568 -0.00047 0.00000 0.00264 0.00258 1.89826 A37 1.91847 0.01815 0.00000 0.08758 0.08380 2.00228 A38 1.91646 0.01608 0.00000 0.03890 0.03858 1.95504 A39 1.92726 -0.00358 0.00000 0.01812 0.01133 1.93859 A40 1.91406 0.01421 0.00000 0.03487 0.03458 1.94864 A41 1.91614 0.01909 0.00000 0.09270 0.08902 2.00516 A42 1.92771 -0.00288 0.00000 0.01875 0.01184 1.93955 A43 2.25187 0.00119 0.00000 0.00105 0.00107 2.25294 A44 1.90068 -0.00292 0.00000 -0.00319 -0.00323 1.89744 A45 2.13050 0.00171 0.00000 0.00212 0.00214 2.13264 A46 2.25406 0.00092 0.00000 0.00087 0.00090 2.25496 A47 1.89894 -0.00262 0.00000 -0.00330 -0.00335 1.89559 A48 2.12984 0.00170 0.00000 0.00246 0.00248 2.13232 A49 1.96854 -0.00010 0.00000 0.00171 0.00165 1.97019 D1 -0.94202 -0.00431 0.00000 -0.01316 -0.01336 -0.95538 D2 -3.04456 -0.00704 0.00000 -0.02254 -0.02279 -3.06735 D3 1.11177 -0.01486 0.00000 -0.04565 -0.04586 1.06591 D4 1.19306 0.00210 0.00000 0.00277 0.00272 1.19578 D5 -0.90948 -0.00063 0.00000 -0.00661 -0.00671 -0.91619 D6 -3.03634 -0.00845 0.00000 -0.02972 -0.02978 -3.06612 D7 -3.04884 0.00305 0.00000 0.00547 0.00542 -3.04342 D8 1.13181 0.00032 0.00000 -0.00391 -0.00401 1.12780 D9 -0.99505 -0.00750 0.00000 -0.02702 -0.02708 -1.02213 D10 -0.12033 0.00122 0.00000 0.00339 0.00331 -0.11702 D11 2.00902 0.00350 0.00000 0.01148 0.01147 2.02049 D12 -2.21442 0.00498 0.00000 0.01569 0.01567 -2.19875 D13 -2.24837 -0.00241 0.00000 -0.00803 -0.00814 -2.25651 D14 -0.11902 -0.00014 0.00000 0.00005 0.00002 -0.11901 D15 1.94072 0.00135 0.00000 0.00426 0.00422 1.94494 D16 1.96754 -0.00340 0.00000 -0.01095 -0.01101 1.95653 D17 -2.18629 -0.00113 0.00000 -0.00286 -0.00285 -2.18915 D18 -0.12655 0.00035 0.00000 0.00135 0.00135 -0.12520 D19 -3.02896 0.00043 0.00000 0.00405 0.00420 -3.02476 D20 1.08551 0.00357 0.00000 0.00769 0.00791 1.09343 D21 -0.93625 0.00247 0.00000 0.01100 0.01122 -0.92503 D22 -0.91494 -0.00127 0.00000 -0.00303 -0.00312 -0.91805 D23 -3.08365 0.00187 0.00000 0.00061 0.00060 -3.08305 D24 1.17777 0.00077 0.00000 0.00392 0.00391 1.18168 D25 1.18701 0.00268 0.00000 0.00968 0.00939 1.19641 D26 -0.98170 0.00582 0.00000 0.01332 0.01311 -0.96859 D27 -3.00347 0.00473 0.00000 0.01663 0.01642 -2.98705 D28 -0.97532 0.00228 0.00000 0.01378 0.01480 -0.96052 D29 -3.09635 -0.01548 0.00000 -0.09117 -0.09309 3.09374 D30 1.10364 0.00643 0.00000 0.00777 0.00919 1.11282 D31 -1.01739 -0.01133 0.00000 -0.09718 -0.09871 -1.11610 D32 -3.09606 0.00435 0.00000 0.01337 0.01442 -3.08164 D33 1.06609 -0.01341 0.00000 -0.09158 -0.09347 0.97262 D34 1.09284 0.00403 0.00000 0.01108 0.01136 1.10420 D35 -1.04064 -0.00219 0.00000 -0.00297 -0.00283 -1.04347 D36 -3.08028 -0.00359 0.00000 -0.00684 -0.00673 -3.08701 D37 -3.09354 0.00710 0.00000 0.02072 0.02097 -3.07258 D38 1.05615 0.00089 0.00000 0.00667 0.00678 1.06293 D39 -0.98348 -0.00052 0.00000 0.00280 0.00288 -0.98061 D40 -0.96471 0.01669 0.00000 0.04987 0.04990 -0.91482 D41 -3.09820 0.01047 0.00000 0.03582 0.03571 -3.06249 D42 1.14535 0.00907 0.00000 0.03195 0.03181 1.17715 D43 -0.95891 -0.00462 0.00000 -0.01338 -0.01356 -0.97248 D44 -3.13620 -0.00116 0.00000 -0.00673 -0.00688 3.14010 D45 1.05290 -0.00315 0.00000 -0.01367 -0.01388 1.03902 D46 -3.06986 -0.00276 0.00000 -0.00746 -0.00741 -3.07727 D47 1.03604 0.00071 0.00000 -0.00081 -0.00072 1.03531 D48 -1.05805 -0.00129 0.00000 -0.00775 -0.00772 -1.06577 D49 1.11193 -0.00529 0.00000 -0.01465 -0.01457 1.09735 D50 -1.06536 -0.00182 0.00000 -0.00800 -0.00789 -1.07325 D51 3.12374 -0.00382 0.00000 -0.01495 -0.01488 3.10885 D52 -3.06024 0.01378 0.00000 0.07628 0.07803 -2.98221 D53 1.09943 -0.00392 0.00000 -0.02811 -0.02926 1.07017 D54 1.14464 0.00925 0.00000 0.08223 0.08377 1.22841 D55 -0.97888 -0.00845 0.00000 -0.02216 -0.02352 -1.00240 D56 -0.93659 0.01298 0.00000 0.08322 0.08507 -0.85152 D57 -3.06011 -0.00472 0.00000 -0.02117 -0.02223 -3.08233 D58 -0.11017 0.00077 0.00000 0.00398 0.00387 -0.10630 D59 2.03527 -0.00165 0.00000 -0.00054 -0.00062 2.03465 D60 -2.18848 -0.00102 0.00000 0.00332 0.00322 -2.18526 D61 -2.25526 0.00240 0.00000 0.00454 0.00451 -2.25076 D62 -0.10983 -0.00002 0.00000 0.00003 0.00002 -0.10981 D63 1.94961 0.00061 0.00000 0.00388 0.00386 1.95347 D64 1.98660 0.00167 0.00000 0.00112 0.00109 1.98768 D65 -2.15116 -0.00075 0.00000 -0.00340 -0.00340 -2.15456 D66 -0.09172 -0.00012 0.00000 0.00046 0.00044 -0.09128 D67 -0.95270 -0.00354 0.00000 -0.00949 -0.00964 -0.96234 D68 2.17127 -0.00421 0.00000 -0.01070 -0.01089 2.16038 D69 1.15602 0.00038 0.00000 -0.00028 -0.00030 1.15572 D70 -2.00319 -0.00029 0.00000 -0.00148 -0.00155 -2.00474 D71 -3.03928 0.00117 0.00000 0.00170 0.00179 -3.03749 D72 0.08469 0.00050 0.00000 0.00049 0.00054 0.08523 D73 1.11831 0.00279 0.00000 0.00699 0.00712 1.12544 D74 -1.99544 0.00284 0.00000 0.00584 0.00600 -1.98945 D75 -3.09771 -0.00065 0.00000 -0.00050 -0.00055 -3.09826 D76 0.07172 -0.00060 0.00000 -0.00165 -0.00168 0.07004 D77 -0.98789 -0.00032 0.00000 0.00017 0.00017 -0.98772 D78 2.18154 -0.00027 0.00000 -0.00099 -0.00096 2.18058 D79 -0.10988 0.00192 0.00000 0.01057 0.01055 -0.09932 D80 2.00419 0.03311 0.00000 0.16082 0.16019 2.16438 D81 -2.22814 -0.02896 0.00000 -0.13606 -0.13550 -2.36363 D82 -0.11407 0.00222 0.00000 0.01419 0.01414 -0.09993 D83 -0.04271 -0.00077 0.00000 -0.00157 -0.00163 -0.04434 D84 3.08272 -0.00138 0.00000 -0.00268 -0.00278 3.07994 D85 -0.01979 0.00111 0.00000 0.00223 0.00229 -0.01750 D86 -3.13592 0.00116 0.00000 0.00119 0.00128 -3.13464 Item Value Threshold Converged? Maximum Force 0.123023 0.000450 NO RMS Force 0.011826 0.000300 NO Maximum Displacement 0.142087 0.001800 NO RMS Displacement 0.027589 0.001200 NO Predicted change in Energy=-4.782286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037363 -0.894102 1.364951 2 6 0 1.116291 -1.238382 -0.133137 3 6 0 0.921853 1.315395 0.157139 4 6 0 0.818829 0.631890 1.533488 5 1 0 0.251047 -1.464459 1.843553 6 1 0 1.970150 -1.183037 1.830966 7 1 0 -0.138586 0.847623 1.994233 8 1 0 1.580095 1.040976 2.184232 9 6 0 -0.137036 -0.717042 -0.871549 10 1 0 -0.134622 -1.061845 -1.898062 11 6 0 -0.203489 0.810442 -0.776302 12 1 0 -0.127642 1.294231 -1.740323 13 1 0 0.839397 2.387267 0.279376 14 1 0 1.193421 -2.310935 -0.251372 15 6 0 2.232416 0.911292 -0.532800 16 1 0 2.458560 1.465026 -1.434498 17 6 0 2.304513 -0.500288 -0.763642 18 1 0 2.471121 -0.716369 -1.811337 19 6 0 -1.414941 -1.197857 -0.210413 20 6 0 -1.569376 1.104835 -0.189279 21 8 0 -1.758556 -2.308866 0.037584 22 8 0 -2.082842 2.154531 0.029451 23 8 0 -2.187129 -0.096594 0.117145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539164 0.000000 3 C 2.520720 2.577565 0.000000 4 C 1.550746 2.522704 1.540172 0.000000 5 H 1.082894 2.169576 3.319874 2.193899 0.000000 6 H 1.082009 2.142391 3.184773 2.169790 1.742031 7 H 2.193731 3.232929 2.172154 1.084191 2.349519 8 H 2.170325 3.283411 2.148882 1.081825 2.856508 9 C 2.532291 1.545276 2.512021 2.918475 2.842714 10 H 3.471159 2.170463 3.315308 3.943773 3.782926 11 C 3.005021 2.520548 1.546831 2.532221 3.499346 12 H 3.973508 3.247236 2.168468 3.471648 4.538496 13 H 3.461943 3.659531 1.081966 2.157445 4.198643 14 H 2.155056 1.081804 3.659358 3.462118 2.448121 15 C 2.879073 2.454906 1.535217 2.519095 3.900906 16 H 3.927111 3.286889 2.217469 3.491672 4.919412 17 C 2.508319 1.534337 2.460954 2.960725 3.455983 18 H 3.489420 2.219103 3.225398 3.966828 4.341266 19 C 2.930500 2.532735 3.451397 3.373261 2.658076 20 C 3.634071 3.564635 2.523998 2.982470 3.748016 21 O 3.403031 3.072430 4.509341 4.186727 2.830733 22 O 4.562171 4.666127 3.122282 3.605587 4.672804 23 O 3.548294 3.504127 3.414833 3.401837 3.285764 6 7 8 9 10 6 H 0.000000 7 H 2.932064 0.000000 8 H 2.285426 1.739928 0.000000 9 C 3.458464 3.265101 3.921348 0.000000 10 H 4.283737 4.335441 4.901759 1.082878 0.000000 11 C 3.936561 2.771544 3.463969 1.531893 2.183701 12 H 4.826146 3.761182 4.287498 2.190907 2.361361 13 H 4.053776 2.503535 2.447368 3.451780 4.193606 14 H 2.492306 4.097983 4.161369 2.166848 2.456728 15 C 3.168972 3.465775 2.797249 2.894914 3.370472 16 H 4.232497 4.345406 3.747896 3.437361 3.650282 17 C 2.703689 3.923196 3.404444 2.453526 2.748025 18 H 3.706092 4.872268 4.454970 2.772307 2.629976 19 C 3.953010 3.267037 4.440376 1.517012 2.122705 20 C 4.673756 2.623175 3.944211 2.415849 3.110139 21 O 4.288001 4.051691 5.193855 2.447397 2.817614 22 O 5.550816 3.057533 4.393199 3.583838 4.225629 23 O 4.626068 2.934542 4.445098 2.359100 3.034065 11 12 13 14 15 11 C 0.000000 12 H 1.081269 0.000000 13 H 2.165282 2.491802 0.000000 14 H 3.459755 4.118180 4.741322 0.000000 15 C 2.450122 2.678549 2.186008 3.397273 0.000000 16 H 2.819257 2.609816 2.531716 4.154304 1.082045 17 C 2.829886 3.176410 3.401827 2.185267 1.432147 18 H 3.248999 3.286506 4.082421 2.570730 2.083487 19 C 2.412698 3.195038 4.263221 2.836224 4.225595 20 C 1.515556 2.126078 2.768837 4.393676 3.822184 21 O 3.579208 4.336259 5.372289 2.966086 5.159711 22 O 2.446994 2.773991 2.942127 5.545552 4.525839 23 O 2.357072 3.102591 3.918641 4.057983 4.579371 16 17 18 19 20 16 H 0.000000 17 C 2.082363 0.000000 18 H 2.213740 1.082642 0.000000 19 C 4.857298 3.824527 4.230398 0.000000 20 C 4.231380 4.232415 4.719478 2.307962 0.000000 21 O 5.847508 4.519010 4.883106 1.189081 3.426458 22 O 4.821089 5.189022 5.689389 3.426680 1.188845 23 O 5.140883 4.594954 5.079612 1.384323 1.385260 21 22 23 21 O 0.000000 22 O 4.475170 0.000000 23 O 2.254807 2.255245 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 -1.123901 0.889126 1.358450 2 6 0 -1.204943 1.222077 -0.142083 3 6 0 -0.986062 -1.327594 0.166316 4 6 0 -0.890761 -0.633458 1.537892 5 1 0 -0.343522 1.470414 1.833605 6 1 0 -2.059813 1.172296 1.821729 7 1 0 0.068321 -0.836674 2.000853 8 1 0 -1.648563 -1.045300 2.190937 9 6 0 0.053961 0.707703 -0.875878 10 1 0 0.049044 1.045236 -1.904796 11 6 0 0.135100 -0.818360 -0.769826 12 1 0 0.064711 -1.309629 -1.730473 13 1 0 -0.893347 -2.397732 0.296159 14 1 0 -1.292342 2.292976 -0.267926 15 6 0 -2.299912 -0.941050 -0.527422 16 1 0 -2.519965 -1.503275 -1.425365 17 6 0 -2.385465 0.468108 -0.768253 18 1 0 -2.553308 0.675191 -1.817566 19 6 0 1.326624 1.205495 -0.217199 20 6 0 1.503295 -1.095390 -0.179735 21 8 0 1.659282 2.321493 0.023221 22 8 0 2.026707 -2.138506 0.046762 23 8 0 2.109157 0.114083 0.118677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603772 0.9295077 0.6914100 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 837.1680780468 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= 3.72D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000984 0.000310 0.000530 Ang= 0.13 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) = -605.652141917 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.000333693 -0.001174654 0.002408622 2 6 0.023723976 -0.014879291 0.009880969 3 6 0.022222418 0.014134464 0.020705154 4 6 -0.000782656 0.000298837 0.002149256 5 1 -0.000735865 0.000447052 -0.000974474 6 1 -0.000264124 -0.000818026 -0.000939871 7 1 -0.000411356 -0.000469554 -0.001050111 8 1 -0.000355697 0.001092183 -0.000840892 9 6 -0.001886060 0.003803263 -0.003172556 10 1 0.000340225 -0.000550190 0.000624951 11 6 -0.001378088 -0.003055230 -0.003422659 12 1 -0.000038613 0.000584340 0.000862721 13 1 -0.000858089 -0.000412598 -0.001752910 14 1 -0.001670478 0.000505695 -0.001489494 15 6 -0.035064693 -0.098136115 -0.048245551 16 1 0.020164425 0.013218732 0.015956098 17 6 -0.051608979 0.102406803 -0.003616591 18 1 0.028743209 -0.016689647 0.010598058 19 6 0.000397429 -0.000097064 0.001070327 20 6 0.000208705 -0.000315910 0.001244331 21 8 -0.000145999 0.000681028 -0.000370061 22 8 -0.000001745 -0.000652991 -0.000268054 23 8 -0.000264253 0.000078871 0.000642738 ------------------------------------------------------------------- Cartesian Forces: Max 0.102406803 RMS 0.021022750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068783358 RMS 0.007149969 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= -4.90D-02 DEPred=-4.78D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 5.0454D-01 1.3203D+00 Trust test= 1.02D+00 RLast= 4.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00542 0.00581 0.00791 0.00855 Eigenvalues --- 0.01305 0.01527 0.01913 0.02353 0.02810 Eigenvalues --- 0.03066 0.03461 0.04128 0.04330 0.04404 Eigenvalues --- 0.04862 0.04951 0.05105 0.05179 0.05420 Eigenvalues --- 0.05626 0.06334 0.07483 0.07592 0.07687 Eigenvalues --- 0.07802 0.07995 0.08747 0.09006 0.09968 Eigenvalues --- 0.10266 0.11948 0.12721 0.16120 0.19062 Eigenvalues --- 0.20262 0.23569 0.24051 0.24491 0.24993 Eigenvalues --- 0.25008 0.26454 0.26800 0.27069 0.28168 Eigenvalues --- 0.28278 0.28441 0.29452 0.30565 0.35471 Eigenvalues --- 0.35504 0.35530 0.35599 0.35625 0.35649 Eigenvalues --- 0.35651 0.35720 0.35766 0.35795 0.44249 Eigenvalues --- 0.47027 1.10239 1.10382 RFO step: Lambda=-1.40036998D-02 EMin= 2.81325121D-03 Quartic linear search produced a step of 1.01624. Iteration 1 RMS(Cart)= 0.03518881 RMS(Int)= 0.01963642 Iteration 2 RMS(Cart)= 0.01536532 RMS(Int)= 0.00454444 Iteration 3 RMS(Cart)= 0.00067755 RMS(Int)= 0.00448874 Iteration 4 RMS(Cart)= 0.00000162 RMS(Int)= 0.00448874 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00448874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90860 -0.00155 -0.00103 -0.00042 -0.00201 2.90658 R2 2.93049 -0.00468 -0.01773 0.02388 0.00357 2.93405 R3 2.04637 -0.00013 0.00004 -0.00076 -0.00072 2.04565 R4 2.04470 -0.00041 -0.00257 0.00254 -0.00004 2.04467 R5 2.92015 0.00246 0.00856 0.00807 0.01516 2.93531 R6 2.04431 -0.00046 -0.00021 -0.00201 -0.00222 2.04210 R7 2.89948 -0.00323 -0.01299 -0.01137 -0.02196 2.87751 R8 2.91050 -0.00144 -0.00102 -0.00153 -0.00371 2.90679 R9 2.92309 0.00250 0.00786 0.00865 0.01582 2.93891 R10 2.04462 -0.00054 -0.00062 -0.00169 -0.00231 2.04231 R11 2.90114 -0.00285 -0.01111 -0.01143 -0.02001 2.88113 R12 2.04882 -0.00018 0.00018 -0.00125 -0.00107 2.04775 R13 2.04435 -0.00034 -0.00207 0.00199 -0.00008 2.04427 R14 2.04634 -0.00042 -0.00040 -0.00145 -0.00185 2.04449 R15 2.89486 -0.00312 -0.00843 0.02378 0.01239 2.90725 R16 2.86674 -0.00022 -0.00020 0.00076 0.00061 2.86735 R17 2.04330 -0.00051 -0.00075 -0.00129 -0.00204 2.04126 R18 2.86399 -0.00007 -0.00030 0.00056 0.00033 2.86432 R19 2.04477 -0.00232 -0.00358 -0.00561 -0.00919 2.03557 R20 2.70637 -0.06878 -0.25194 -0.02204 -0.26822 2.43814 R21 2.04590 -0.00250 -0.00346 -0.00682 -0.01028 2.03562 R22 2.24704 -0.00067 -0.00095 0.00026 -0.00069 2.24635 R23 2.61599 0.00130 0.00180 0.00006 0.00166 2.61765 R24 2.24659 -0.00063 -0.00090 0.00026 -0.00064 2.24595 R25 2.61776 0.00125 0.00170 -0.00045 0.00105 2.61882 A1 1.91040 -0.00160 -0.00457 0.00919 0.00410 1.91451 A2 1.92794 0.00032 0.00491 -0.01320 -0.00848 1.91946 A3 1.89153 -0.00040 -0.00379 -0.00752 -0.01104 1.88049 A4 1.94758 0.00407 0.01287 0.00117 0.01430 1.96188 A5 1.91500 -0.00260 -0.01157 0.01052 -0.00106 1.91394 A6 1.87024 0.00008 0.00182 -0.00053 0.00117 1.87141 A7 1.92628 0.00437 0.00786 -0.02466 -0.01644 1.90984 A8 1.90901 -0.00380 -0.01625 0.01623 -0.00077 1.90823 A9 1.90930 -0.00040 0.00921 -0.02816 -0.01799 1.89130 A10 1.91781 0.00138 0.01208 0.01100 0.02281 1.94062 A11 1.84362 -0.00775 -0.03549 0.01224 -0.02387 1.81975 A12 1.95715 0.00629 0.02246 0.01201 0.03400 1.99114 A13 1.92381 0.00474 0.00897 -0.02479 -0.01552 1.90829 A14 1.91090 -0.00387 -0.01532 0.02144 0.00563 1.91653 A15 1.91973 0.00122 0.01671 -0.01907 -0.00367 1.91606 A16 1.91360 0.00131 0.01114 0.00798 0.01852 1.93213 A17 1.83789 -0.00980 -0.04469 0.00069 -0.04224 1.79565 A18 1.95692 0.00645 0.02274 0.01199 0.03418 1.99109 A19 1.90726 -0.00338 -0.01057 0.01331 0.00162 1.90888 A20 1.94597 0.00481 0.01475 -0.00324 0.01178 1.95775 A21 1.91593 -0.00221 -0.00988 0.01312 0.00359 1.91952 A22 1.92893 0.00029 0.00451 -0.01751 -0.01239 1.91654 A23 1.89933 0.00071 0.00009 -0.00579 -0.00577 1.89356 A24 1.86558 -0.00022 0.00110 -0.00017 0.00068 1.86626 A25 1.92170 0.00098 0.00595 -0.00947 -0.00340 1.91830 A26 1.91971 -0.00357 -0.01154 0.01134 -0.00115 1.91857 A27 1.94770 0.00166 0.00149 -0.00246 -0.00054 1.94716 A28 1.95685 0.00005 0.00004 0.00385 0.00418 1.96102 A29 1.89029 -0.00009 0.00175 0.00238 0.00389 1.89418 A30 1.82595 0.00106 0.00232 -0.00545 -0.00278 1.82318 A31 1.90865 -0.00295 -0.00929 0.00877 -0.00093 1.90772 A32 1.91870 0.00031 0.00271 -0.01237 -0.00931 1.90939 A33 1.93748 0.00205 0.00323 0.00416 0.00723 1.94471 A34 1.96889 -0.00024 -0.00180 0.00327 0.00145 1.97034 A35 1.83058 0.00090 0.00273 -0.00373 -0.00068 1.82990 A36 1.89826 0.00005 0.00262 0.00055 0.00301 1.90126 A37 2.00228 0.00591 0.08517 -0.03466 0.02240 2.02467 A38 1.95504 0.01018 0.03921 0.02351 0.06119 2.01623 A39 1.93859 0.00273 0.01151 0.14243 0.12905 2.06764 A40 1.94864 0.00910 0.03515 0.02066 0.05408 2.00272 A41 2.00516 0.00689 0.09047 -0.02856 0.03430 2.03945 A42 1.93955 0.00274 0.01203 0.13907 0.12562 2.06516 A43 2.25294 0.00078 0.00109 -0.00002 0.00112 2.25406 A44 1.89744 -0.00106 -0.00328 0.00581 0.00241 1.89986 A45 2.13264 0.00027 0.00217 -0.00588 -0.00366 2.12898 A46 2.25496 0.00074 0.00091 0.00104 0.00200 2.25696 A47 1.89559 -0.00099 -0.00340 0.00457 0.00107 1.89666 A48 2.13232 0.00024 0.00252 -0.00577 -0.00322 2.12910 A49 1.97019 0.00008 0.00168 -0.00090 0.00028 1.97048 D1 -0.95538 -0.00295 -0.01357 -0.00396 -0.01827 -0.97365 D2 -3.06735 -0.00497 -0.02316 -0.01245 -0.03560 -3.10295 D3 1.06591 -0.01006 -0.04660 -0.01963 -0.06558 1.00033 D4 1.19578 0.00131 0.00276 -0.00506 -0.00316 1.19262 D5 -0.91619 -0.00072 -0.00682 -0.01354 -0.02049 -0.93668 D6 -3.06612 -0.00580 -0.03026 -0.02072 -0.05047 -3.11659 D7 -3.04342 0.00136 0.00551 -0.01758 -0.01281 -3.05623 D8 1.12780 -0.00066 -0.00408 -0.02607 -0.03014 1.09766 D9 -1.02213 -0.00575 -0.02752 -0.03324 -0.06012 -1.08225 D10 -0.11702 0.00071 0.00336 0.00967 0.01256 -0.10446 D11 2.02049 0.00195 0.01165 -0.00544 0.00584 2.02633 D12 -2.19875 0.00323 0.01592 0.00074 0.01646 -2.18229 D13 -2.25651 -0.00133 -0.00827 0.01923 0.01073 -2.24579 D14 -0.11901 -0.00009 0.00002 0.00412 0.00401 -0.11500 D15 1.94494 0.00119 0.00429 0.01030 0.01463 1.95957 D16 1.95653 -0.00229 -0.01119 0.01236 0.00093 1.95746 D17 -2.18915 -0.00106 -0.00290 -0.00275 -0.00579 -2.19493 D18 -0.12520 0.00022 0.00137 0.00343 0.00483 -0.12037 D19 -3.02476 0.00011 0.00426 -0.00305 0.00213 -3.02263 D20 1.09343 0.00184 0.00804 -0.00922 -0.00004 1.09339 D21 -0.92503 0.00175 0.01140 -0.00803 0.00439 -0.92064 D22 -0.91805 -0.00092 -0.00317 0.00845 0.00516 -0.91289 D23 -3.08305 0.00080 0.00061 0.00228 0.00299 -3.08006 D24 1.18168 0.00071 0.00397 0.00348 0.00742 1.18910 D25 1.19641 0.00276 0.00955 0.03605 0.04404 1.24044 D26 -0.96859 0.00448 0.01333 0.02988 0.04187 -0.92672 D27 -2.98705 0.00439 0.01669 0.03107 0.04629 -2.94075 D28 -0.96052 0.00242 0.01504 -0.01597 0.00004 -0.96048 D29 3.09374 -0.01547 -0.09461 -0.20433 -0.30144 2.79230 D30 1.11282 0.00306 0.00933 -0.05265 -0.04025 1.07257 D31 -1.11610 -0.01484 -0.10031 -0.24101 -0.34173 -1.45783 D32 -3.08164 0.00335 0.01466 -0.02496 -0.00880 -3.09044 D33 0.97262 -0.01455 -0.09499 -0.21332 -0.31028 0.66234 D34 1.10420 0.00254 0.01154 -0.00975 0.00293 1.10713 D35 -1.04347 -0.00141 -0.00287 -0.00309 -0.00474 -1.04821 D36 -3.08701 -0.00173 -0.00684 0.01062 0.00479 -3.08222 D37 -3.07258 0.00467 0.02131 -0.00181 0.01959 -3.05298 D38 1.06293 0.00073 0.00689 0.00485 0.01192 1.07486 D39 -0.98061 0.00040 0.00292 0.01857 0.02145 -0.95916 D40 -0.91482 0.01098 0.05071 0.01494 0.06424 -0.85057 D41 -3.06249 0.00703 0.03629 0.02160 0.05657 -3.00592 D42 1.17715 0.00671 0.03232 0.03531 0.06610 1.24325 D43 -0.97248 -0.00277 -0.01378 -0.00210 -0.01670 -0.98917 D44 3.14010 -0.00067 -0.00699 -0.00384 -0.01168 3.12842 D45 1.03902 -0.00225 -0.01410 0.00092 -0.01394 1.02508 D46 -3.07727 -0.00180 -0.00753 -0.01809 -0.02554 -3.10280 D47 1.03531 0.00030 -0.00074 -0.01983 -0.02052 1.01479 D48 -1.06577 -0.00128 -0.00784 -0.01506 -0.02278 -1.08855 D49 1.09735 -0.00448 -0.01481 -0.03697 -0.05098 1.04638 D50 -1.07325 -0.00238 -0.00802 -0.03870 -0.04596 -1.11921 D51 3.10885 -0.00396 -0.01513 -0.03394 -0.04822 3.06063 D52 -2.98221 0.01352 0.07930 0.15293 0.23413 -2.74808 D53 1.07017 -0.00458 -0.02974 -0.03781 -0.06832 1.00185 D54 1.22841 0.01284 0.08513 0.19157 0.27669 1.50510 D55 -1.00240 -0.00526 -0.02390 0.00083 -0.02576 -1.02816 D56 -0.85152 0.01384 0.08645 0.17503 0.26287 -0.58865 D57 -3.08233 -0.00426 -0.02259 -0.01571 -0.03958 -3.12191 D58 -0.10630 0.00062 0.00393 0.00944 0.01281 -0.09349 D59 2.03465 -0.00129 -0.00063 0.00215 0.00120 2.03585 D60 -2.18526 -0.00080 0.00327 0.00223 0.00518 -2.18008 D61 -2.25076 0.00190 0.00458 0.01077 0.01510 -2.23565 D62 -0.10981 -0.00001 0.00002 0.00348 0.00349 -0.10632 D63 1.95347 0.00048 0.00392 0.00356 0.00747 1.96094 D64 1.98768 0.00135 0.00110 0.00922 0.01002 1.99770 D65 -2.15456 -0.00055 -0.00345 0.00194 -0.00159 -2.15615 D66 -0.09128 -0.00007 0.00045 0.00201 0.00238 -0.08889 D67 -0.96234 -0.00210 -0.00979 0.00807 -0.00212 -0.96446 D68 2.16038 -0.00252 -0.01106 0.00275 -0.00883 2.15155 D69 1.15572 0.00010 -0.00031 -0.00368 -0.00411 1.15161 D70 -2.00474 -0.00032 -0.00158 -0.00901 -0.01082 -2.01557 D71 -3.03749 0.00067 0.00182 -0.00094 0.00117 -3.03631 D72 0.08523 0.00025 0.00055 -0.00626 -0.00554 0.07969 D73 1.12544 0.00154 0.00724 -0.01402 -0.00651 1.11893 D74 -1.98945 0.00166 0.00609 -0.00704 -0.00060 -1.99005 D75 -3.09826 -0.00040 -0.00056 -0.00369 -0.00434 -3.10259 D76 0.07004 -0.00027 -0.00170 0.00330 0.00157 0.07161 D77 -0.98772 -0.00016 0.00017 -0.00164 -0.00146 -0.98918 D78 2.18058 -0.00003 -0.00097 0.00535 0.00445 2.18503 D79 -0.09932 0.00171 0.01073 0.03462 0.04619 -0.05314 D80 2.16438 0.02095 0.16279 0.12933 0.30338 2.46776 D81 -2.36363 -0.01719 -0.13770 -0.05825 -0.20710 -2.57074 D82 -0.09993 0.00205 0.01437 0.03646 0.05009 -0.04984 D83 -0.04434 -0.00041 -0.00166 0.00864 0.00682 -0.03752 D84 3.07994 -0.00078 -0.00283 0.00381 0.00074 3.08068 D85 -0.01750 0.00049 0.00233 -0.00799 -0.00549 -0.02299 D86 -3.13464 0.00060 0.00130 -0.00170 -0.00019 -3.13483 Item Value Threshold Converged? Maximum Force 0.068783 0.000450 NO RMS Force 0.007150 0.000300 NO Maximum Displacement 0.339553 0.001800 NO RMS Displacement 0.048119 0.001200 NO Predicted change in Energy=-4.870325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027935 -0.889847 1.340416 2 6 0 1.112194 -1.237083 -0.155602 3 6 0 0.920482 1.324602 0.138035 4 6 0 0.822431 0.639557 1.511784 5 1 0 0.241897 -1.467033 1.810347 6 1 0 1.961445 -1.185549 1.800660 7 1 0 -0.129656 0.875144 1.972509 8 1 0 1.592266 1.046320 2.153776 9 6 0 -0.159788 -0.716369 -0.879243 10 1 0 -0.166341 -1.059287 -1.905336 11 6 0 -0.232245 0.816770 -0.774098 12 1 0 -0.172240 1.307135 -1.734697 13 1 0 0.867627 2.397247 0.259058 14 1 0 1.216009 -2.306688 -0.269320 15 6 0 2.169114 0.841643 -0.591460 16 1 0 2.548771 1.493584 -1.360322 17 6 0 2.249616 -0.433434 -0.771296 18 1 0 2.650805 -0.793755 -1.703810 19 6 0 -1.426387 -1.203011 -0.200119 20 6 0 -1.589172 1.100290 -0.161065 21 8 0 -1.764088 -2.314967 0.049990 22 8 0 -2.104504 2.144424 0.077190 23 8 0 -2.195333 -0.105964 0.152003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538098 0.000000 3 C 2.522112 2.585577 0.000000 4 C 1.552634 2.527037 1.538210 0.000000 5 H 1.082513 2.162232 3.324203 2.205420 0.000000 6 H 1.081991 2.133271 3.185715 2.170671 1.742461 7 H 2.203349 3.245389 2.161040 1.083622 2.377002 8 H 2.174572 3.282929 2.142883 1.081783 2.873739 9 C 2.523424 1.553298 2.523371 2.918955 2.821124 10 H 3.462646 2.174358 3.322571 3.942138 3.760215 11 C 2.995290 2.531475 1.555204 2.523688 3.481368 12 H 3.965283 3.258275 2.168288 3.460444 4.520492 13 H 3.464104 3.666075 1.080744 2.158898 4.210783 14 H 2.152688 1.080631 3.665998 3.465198 2.445185 15 C 2.834165 2.372373 1.524630 2.505600 3.848743 16 H 3.909945 3.312348 2.219224 3.458122 4.913254 17 C 2.481964 1.522715 2.384150 2.898382 3.429889 18 H 3.451124 2.227288 3.297552 3.967037 4.313402 19 C 2.914621 2.539199 3.465684 3.373848 2.625805 20 C 3.614462 3.572215 2.537348 2.970947 3.718928 21 O 3.389921 3.078490 4.523398 4.190004 2.800326 22 O 4.540343 4.672893 3.134700 3.590213 4.642419 23 O 3.523671 3.509101 3.428559 3.392891 3.246954 6 7 8 9 10 6 H 0.000000 7 H 2.940865 0.000000 8 H 2.289590 1.739877 0.000000 9 C 3.449874 3.265931 3.921220 0.000000 10 H 4.275257 4.333711 4.899252 1.081898 0.000000 11 C 3.930767 2.749142 3.457453 1.538448 2.191719 12 H 4.823363 3.732533 4.278052 2.196935 2.372573 13 H 4.050851 2.499457 2.437225 3.470722 4.207293 14 H 2.469301 4.118333 4.153989 2.189506 2.478598 15 C 3.142430 3.443748 2.812644 2.816737 3.285446 16 H 4.185034 4.320208 3.669310 3.528686 3.766434 17 C 2.695121 3.860281 3.343326 2.428360 2.741275 18 H 3.593053 4.902194 4.403107 2.930074 2.836800 19 C 3.934567 3.274224 4.439884 1.517334 2.125121 20 C 4.656211 2.594805 3.934837 2.420572 3.119407 21 O 4.268492 4.067462 5.195120 2.448013 2.820076 22 O 5.530913 3.017172 4.379971 3.588987 4.236821 23 O 4.600258 2.922984 4.436300 2.362098 3.042742 11 12 13 14 15 11 C 0.000000 12 H 1.080189 0.000000 13 H 2.185185 2.498945 0.000000 14 H 3.479688 4.139357 4.746320 0.000000 15 C 2.408423 2.646812 2.199353 3.305173 0.000000 16 H 2.921607 2.752966 2.503047 4.172362 1.077180 17 C 2.778966 3.134184 3.314253 2.197591 1.290210 18 H 3.430763 3.519130 4.149104 2.530883 2.035651 19 C 2.415562 3.198225 4.293622 2.864463 4.154682 20 C 1.515732 2.127627 2.809708 4.414550 3.791682 21 O 3.582379 4.340358 5.401351 2.997166 5.083869 22 O 2.448001 2.778063 2.988403 5.564016 4.517537 23 O 2.358562 3.106346 3.957177 4.081416 4.527593 16 17 18 19 20 16 H 0.000000 17 C 2.037116 0.000000 18 H 2.315236 1.077203 0.000000 19 C 4.941617 3.798880 4.364868 0.000000 20 C 4.326138 4.178634 4.893350 2.309376 0.000000 21 O 5.924086 4.508270 4.988104 1.188715 3.426240 22 O 4.913553 5.130657 5.866670 3.426669 1.188507 23 O 5.229934 4.551625 5.234707 1.385200 1.385818 21 22 23 21 O 0.000000 22 O 4.472448 0.000000 23 O 2.253014 2.253463 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 -1.105874 0.874883 1.357685 2 6 0 -1.215849 1.221923 -0.136709 3 6 0 -0.997526 -1.338112 0.152710 4 6 0 -0.884557 -0.652745 1.525152 5 1 0 -0.317816 1.458687 1.815911 6 1 0 -2.034811 1.162317 1.832197 7 1 0 0.076422 -0.880241 1.971249 8 1 0 -1.641001 -1.066397 2.178558 9 6 0 0.049455 0.712514 -0.879840 10 1 0 0.037454 1.055850 -1.905744 11 6 0 0.136773 -0.819978 -0.776569 12 1 0 0.066433 -1.310493 -1.736390 13 1 0 -0.933554 -2.410303 0.272384 14 1 0 -1.330636 2.290629 -0.248307 15 6 0 -2.261230 -0.865724 -0.557500 16 1 0 -2.646862 -1.520650 -1.320832 17 6 0 -2.355491 0.408673 -0.735459 18 1 0 -2.773902 0.765845 -1.661595 19 6 0 1.321962 1.209864 -0.219786 20 6 0 1.505258 -1.091954 -0.184353 21 8 0 1.653784 2.324613 0.025719 22 8 0 2.033171 -2.131670 0.045531 23 8 0 2.105638 0.119393 0.120073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2706032 0.9359736 0.6950994 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 840.2883511076 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= 3.35D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002800 -0.002226 -0.000667 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) = -605.690693538 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311549 -0.002610537 0.004065446 2 6 0.010352632 -0.003485639 0.008830437 3 6 0.010122247 0.001216061 0.010609005 4 6 -0.000436648 0.001115393 0.002820686 5 1 -0.001142065 0.001818425 0.000755265 6 1 -0.000427908 -0.000512613 0.000525012 7 1 -0.000465259 -0.002013827 0.000525863 8 1 -0.000163455 0.000060273 0.000149026 9 6 -0.002479377 0.000628411 0.000271891 10 1 0.000053719 0.000075184 -0.000062047 11 6 -0.003191765 -0.000511048 -0.000138408 12 1 -0.000490502 0.000174472 -0.000146966 13 1 0.000396732 -0.000425095 -0.003724559 14 1 -0.000601997 0.001250744 -0.004006562 15 6 -0.023609509 0.048936932 -0.018559272 16 1 0.014776045 0.006459515 0.013211335 17 6 -0.022974568 -0.042289907 -0.028635027 18 1 0.019158079 -0.009365354 0.012368645 19 6 0.000204970 0.001987469 0.000954085 20 6 0.000863176 -0.002300962 0.001150467 21 8 -0.000298388 -0.000939539 -0.000436271 22 8 -0.000356702 0.000831976 -0.000345329 23 8 0.000398995 -0.000100333 -0.000182723 ------------------------------------------------------------------- Cartesian Forces: Max 0.048936932 RMS 0.010765287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047362322 RMS 0.004789513 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 DE= -3.86D-02 DEPred=-4.87D-02 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 9.04D-01 DXNew= 8.4853D-01 2.7130D+00 Trust test= 7.92D-01 RLast= 9.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00466 0.00545 0.00790 0.00853 Eigenvalues --- 0.00928 0.01307 0.01383 0.01924 0.02820 Eigenvalues --- 0.03075 0.03428 0.04098 0.04294 0.04388 Eigenvalues --- 0.04935 0.04954 0.05048 0.05101 0.05413 Eigenvalues --- 0.05621 0.06440 0.07495 0.07733 0.07783 Eigenvalues --- 0.07900 0.08094 0.08744 0.09754 0.10531 Eigenvalues --- 0.11556 0.11865 0.14543 0.16136 0.19214 Eigenvalues --- 0.21841 0.24029 0.24390 0.24988 0.24997 Eigenvalues --- 0.25495 0.26275 0.26640 0.28045 0.28210 Eigenvalues --- 0.28425 0.29454 0.30562 0.35410 0.35504 Eigenvalues --- 0.35510 0.35594 0.35624 0.35646 0.35650 Eigenvalues --- 0.35708 0.35756 0.35795 0.42371 0.44306 Eigenvalues --- 0.47031 1.10243 1.10386 RFO step: Lambda=-3.13679290D-02 EMin= 2.76663795D-03 Quartic linear search produced a step of 0.14431. Iteration 1 RMS(Cart)= 0.04239565 RMS(Int)= 0.01729494 Iteration 2 RMS(Cart)= 0.01315787 RMS(Int)= 0.00345355 Iteration 3 RMS(Cart)= 0.00048761 RMS(Int)= 0.00341084 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00341084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90658 0.00514 -0.00029 0.01371 0.01264 2.91922 R2 2.93405 0.00157 0.00051 0.00383 0.00216 2.93621 R3 2.04565 0.00019 -0.00010 0.00053 0.00043 2.04608 R4 2.04467 -0.00001 -0.00001 0.00008 0.00007 2.04474 R5 2.93531 0.00368 0.00219 0.00943 0.01108 2.94638 R6 2.04210 -0.00087 -0.00032 -0.00159 -0.00191 2.04019 R7 2.87751 -0.00252 -0.00317 -0.00495 -0.00638 2.87113 R8 2.90679 0.00451 -0.00054 0.01328 0.01197 2.91877 R9 2.93891 0.00431 0.00228 0.00986 0.01150 2.95041 R10 2.04231 -0.00086 -0.00033 -0.00153 -0.00186 2.04045 R11 2.88113 -0.00294 -0.00289 -0.00652 -0.00791 2.87322 R12 2.04775 0.00019 -0.00015 0.00060 0.00044 2.04819 R13 2.04427 -0.00001 -0.00001 0.00007 0.00006 2.04433 R14 2.04449 0.00003 -0.00027 0.00038 0.00011 2.04460 R15 2.90725 0.00611 0.00179 0.01790 0.01831 2.92556 R16 2.86735 0.00006 0.00009 -0.00004 0.00012 2.86746 R17 2.04126 0.00018 -0.00029 0.00075 0.00045 2.04172 R18 2.86432 -0.00024 0.00005 -0.00082 -0.00068 2.86364 R19 2.03557 -0.00031 -0.00133 0.00085 -0.00048 2.03510 R20 2.43814 0.04736 -0.03871 0.18046 0.14567 2.58381 R21 2.03562 -0.00044 -0.00148 0.00073 -0.00075 2.03487 R22 2.24635 0.00087 -0.00010 0.00084 0.00074 2.24708 R23 2.61765 -0.00130 0.00024 -0.00218 -0.00222 2.61543 R24 2.24595 0.00082 -0.00009 0.00078 0.00069 2.24664 R25 2.61882 -0.00113 0.00015 -0.00182 -0.00194 2.61688 A1 1.91451 0.00202 0.00059 0.00849 0.00887 1.92337 A2 1.91946 0.00034 -0.00122 0.00538 0.00435 1.92380 A3 1.88049 -0.00044 -0.00159 0.00153 -0.00012 1.88037 A4 1.96188 -0.00245 0.00206 -0.01716 -0.01519 1.94669 A5 1.91394 0.00016 -0.00015 0.00177 0.00180 1.91574 A6 1.87141 0.00041 0.00017 0.00050 0.00060 1.87200 A7 1.90984 -0.00492 -0.00237 -0.01689 -0.01913 1.89072 A8 1.90823 0.00095 -0.00011 0.00384 0.00324 1.91147 A9 1.89130 0.00404 -0.00260 0.01514 0.01370 1.90500 A10 1.94062 0.00216 0.00329 0.01076 0.01380 1.95442 A11 1.81975 0.00090 -0.00344 -0.00131 -0.00408 1.81567 A12 1.99114 -0.00331 0.00491 -0.01228 -0.00853 1.98262 A13 1.90829 -0.00527 -0.00224 -0.01905 -0.02105 1.88725 A14 1.91653 0.00127 0.00081 0.00481 0.00505 1.92158 A15 1.91606 0.00383 -0.00053 0.01734 0.01787 1.93393 A16 1.93213 0.00217 0.00267 0.01179 0.01429 1.94642 A17 1.79565 0.00150 -0.00610 -0.00092 -0.00643 1.78922 A18 1.99109 -0.00370 0.00493 -0.01492 -0.01104 1.98005 A19 1.90888 0.00329 0.00023 0.01470 0.01476 1.92364 A20 1.95775 -0.00302 0.00170 -0.01919 -0.01741 1.94034 A21 1.91952 -0.00006 0.00052 0.00016 0.00062 1.92014 A22 1.91654 0.00014 -0.00179 0.00334 0.00160 1.91814 A23 1.89356 -0.00107 -0.00083 0.00009 -0.00066 1.89290 A24 1.86626 0.00068 0.00010 0.00103 0.00105 1.86731 A25 1.91830 -0.00011 -0.00049 0.00227 0.00193 1.92023 A26 1.91857 0.00215 -0.00017 0.01072 0.01028 1.92884 A27 1.94716 -0.00165 -0.00008 -0.00990 -0.01008 1.93708 A28 1.96102 0.00054 0.00060 0.00030 0.00114 1.96216 A29 1.89418 0.00038 0.00056 -0.00064 -0.00024 1.89394 A30 1.82318 -0.00141 -0.00040 -0.00344 -0.00376 1.81942 A31 1.90772 0.00169 -0.00013 0.00822 0.00763 1.91535 A32 1.90939 -0.00010 -0.00134 0.00120 0.00004 1.90943 A33 1.94471 -0.00134 0.00104 -0.00678 -0.00574 1.93897 A34 1.97034 0.00068 0.00021 0.00094 0.00150 1.97184 A35 1.82990 -0.00138 -0.00010 -0.00350 -0.00354 1.82635 A36 1.90126 0.00037 0.00043 -0.00051 -0.00026 1.90101 A37 2.02467 0.00625 0.00323 0.08911 0.07193 2.09661 A38 2.01623 -0.00550 0.00883 -0.02207 -0.01453 2.00170 A39 2.06764 0.00497 0.01862 0.06693 0.06515 2.13278 A40 2.00272 -0.00435 0.00780 -0.01579 -0.01000 1.99272 A41 2.03945 0.00566 0.00495 0.08667 0.06998 2.10943 A42 2.06516 0.00480 0.01813 0.06964 0.06624 2.13141 A43 2.25406 -0.00091 0.00016 -0.00274 -0.00262 2.25144 A44 1.89986 0.00126 0.00035 0.00311 0.00354 1.90340 A45 2.12898 -0.00034 -0.00053 -0.00023 -0.00081 2.12817 A46 2.25696 -0.00092 0.00029 -0.00279 -0.00256 2.25440 A47 1.89666 0.00131 0.00015 0.00339 0.00364 1.90030 A48 2.12910 -0.00038 -0.00046 -0.00032 -0.00086 2.12825 A49 1.97048 0.00023 0.00004 0.00081 0.00053 1.97100 D1 -0.97365 0.00065 -0.00264 0.00473 0.00161 -0.97204 D2 -3.10295 0.00049 -0.00514 -0.00029 -0.00532 -3.10827 D3 1.00033 0.00132 -0.00946 0.00250 -0.00595 0.99438 D4 1.19262 -0.00084 -0.00046 -0.00749 -0.00858 1.18404 D5 -0.93668 -0.00100 -0.00296 -0.01251 -0.01551 -0.95219 D6 -3.11659 -0.00017 -0.00728 -0.00972 -0.01613 -3.13272 D7 -3.05623 -0.00042 -0.00185 -0.00312 -0.00558 -3.06181 D8 1.09766 -0.00059 -0.00435 -0.00815 -0.01251 1.08515 D9 -1.08225 0.00025 -0.00868 -0.00535 -0.01313 -1.09538 D10 -0.10446 -0.00011 0.00181 0.00329 0.00525 -0.09921 D11 2.02633 0.00035 0.00084 0.00499 0.00580 2.03213 D12 -2.18229 -0.00077 0.00238 -0.00589 -0.00347 -2.18576 D13 -2.24579 -0.00030 0.00155 0.00212 0.00386 -2.24193 D14 -0.11500 0.00015 0.00058 0.00381 0.00441 -0.11058 D15 1.95957 -0.00097 0.00211 -0.00707 -0.00486 1.95471 D16 1.95746 0.00065 0.00013 0.01127 0.01154 1.96899 D17 -2.19493 0.00111 -0.00084 0.01297 0.01209 -2.18284 D18 -0.12037 -0.00001 0.00070 0.00209 0.00282 -0.11755 D19 -3.02263 0.00071 0.00031 -0.00244 -0.00135 -3.02397 D20 1.09339 -0.00136 -0.00001 -0.01170 -0.01126 1.08213 D21 -0.92064 0.00004 0.00063 -0.00818 -0.00690 -0.92754 D22 -0.91289 0.00003 0.00074 -0.00191 -0.00127 -0.91416 D23 -3.08006 -0.00203 0.00043 -0.01118 -0.01118 -3.09124 D24 1.18910 -0.00064 0.00107 -0.00766 -0.00682 1.18227 D25 1.24044 -0.00219 0.00636 -0.01158 -0.00648 1.23397 D26 -0.92672 -0.00426 0.00604 -0.02084 -0.01639 -0.94311 D27 -2.94075 -0.00286 0.00668 -0.01732 -0.01204 -2.95279 D28 -0.96048 0.00254 0.00001 0.00211 0.00196 -0.95852 D29 2.79230 -0.00849 -0.04350 -0.23767 -0.28277 2.50953 D30 1.07257 -0.00083 -0.00581 -0.01109 -0.01590 1.05668 D31 -1.45783 -0.01185 -0.04932 -0.25086 -0.30063 -1.75846 D32 -3.09044 0.00057 -0.00127 -0.00571 -0.00650 -3.09694 D33 0.66234 -0.01046 -0.04478 -0.24548 -0.29123 0.37110 D34 1.10713 -0.00090 0.00042 -0.00933 -0.00828 1.09885 D35 -1.04821 0.00060 -0.00068 0.00271 0.00265 -1.04556 D36 -3.08222 0.00032 0.00069 -0.00043 0.00088 -3.08134 D37 -3.05298 -0.00078 0.00283 -0.00387 -0.00093 -3.05392 D38 1.07486 0.00072 0.00172 0.00817 0.01000 1.08486 D39 -0.95916 0.00045 0.00310 0.00504 0.00823 -0.95092 D40 -0.85057 -0.00189 0.00927 -0.00722 0.00140 -0.84917 D41 -3.00592 -0.00039 0.00816 0.00481 0.01234 -2.99358 D42 1.24325 -0.00066 0.00954 0.00168 0.01057 1.25382 D43 -0.98917 0.00114 -0.00241 0.00523 0.00244 -0.98674 D44 3.12842 -0.00076 -0.00169 -0.00218 -0.00457 3.12385 D45 1.02508 -0.00030 -0.00201 0.00200 -0.00062 1.02446 D46 -3.10280 0.00162 -0.00369 0.00416 0.00098 -3.10183 D47 1.01479 -0.00028 -0.00296 -0.00325 -0.00603 1.00876 D48 -1.08855 0.00018 -0.00329 0.00094 -0.00208 -1.09063 D49 1.04638 0.00401 -0.00736 0.01637 0.01066 1.05704 D50 -1.11921 0.00211 -0.00663 0.00896 0.00365 -1.11556 D51 3.06063 0.00257 -0.00696 0.01315 0.00760 3.06823 D52 -2.74808 0.00700 0.03379 0.20377 0.23920 -2.50888 D53 1.00185 -0.00356 -0.00986 -0.02606 -0.03545 0.96639 D54 1.50510 0.01062 0.03993 0.21860 0.25907 1.76417 D55 -1.02816 0.00006 -0.00372 -0.01124 -0.01558 -1.04375 D56 -0.58865 0.00894 0.03794 0.21267 0.25162 -0.33703 D57 -3.12191 -0.00162 -0.00571 -0.01716 -0.02303 3.13824 D58 -0.09349 0.00031 0.00185 0.00620 0.00812 -0.08536 D59 2.03585 0.00186 0.00017 0.01427 0.01472 2.05057 D60 -2.18008 0.00180 0.00075 0.01196 0.01300 -2.16708 D61 -2.23565 -0.00146 0.00218 -0.00467 -0.00269 -2.23834 D62 -0.10632 0.00008 0.00050 0.00340 0.00391 -0.10240 D63 1.96094 0.00002 0.00108 0.00109 0.00219 1.96312 D64 1.99770 -0.00134 0.00145 -0.00199 -0.00073 1.99697 D65 -2.15615 0.00020 -0.00023 0.00608 0.00587 -2.15028 D66 -0.08889 0.00014 0.00034 0.00377 0.00414 -0.08475 D67 -0.96446 0.00038 -0.00031 -0.00308 -0.00356 -0.96801 D68 2.15155 0.00078 -0.00127 0.00309 0.00157 2.15312 D69 1.15161 -0.00055 -0.00059 -0.00693 -0.00764 1.14398 D70 -2.01557 -0.00015 -0.00156 -0.00076 -0.00250 -2.01807 D71 -3.03631 -0.00050 0.00017 -0.00875 -0.00844 -3.04475 D72 0.07969 -0.00010 -0.00080 -0.00258 -0.00331 0.07638 D73 1.11893 -0.00025 -0.00094 0.00224 0.00158 1.12052 D74 -1.99005 -0.00052 -0.00009 -0.00780 -0.00751 -1.99755 D75 -3.10259 0.00027 -0.00063 0.00649 0.00566 -3.09693 D76 0.07161 -0.00001 0.00023 -0.00355 -0.00343 0.06819 D77 -0.98918 0.00048 -0.00021 0.00537 0.00532 -0.98386 D78 2.18503 0.00020 0.00064 -0.00467 -0.00377 2.18126 D79 -0.05314 0.00054 0.00667 0.01587 0.02262 -0.03051 D80 2.46776 0.01199 0.04378 0.26507 0.31227 2.78003 D81 -2.57074 -0.01063 -0.02989 -0.22689 -0.26001 -2.83075 D82 -0.04984 0.00082 0.00723 0.02231 0.02964 -0.02020 D83 -0.03752 0.00002 0.00098 0.00017 0.00103 -0.03649 D84 3.08068 0.00037 0.00011 0.00576 0.00570 3.08638 D85 -0.02299 -0.00012 -0.00079 0.00187 0.00126 -0.02173 D86 -3.13483 -0.00036 -0.00003 -0.00723 -0.00700 3.14135 Item Value Threshold Converged? Maximum Force 0.047362 0.000450 NO RMS Force 0.004790 0.000300 NO Maximum Displacement 0.350407 0.001800 NO RMS Displacement 0.052829 0.001200 NO Predicted change in Energy=-2.725242D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020695 -0.887645 1.316391 2 6 0 1.100689 -1.253082 -0.182416 3 6 0 0.909636 1.348110 0.113251 4 6 0 0.823057 0.644219 1.485352 5 1 0 0.226728 -1.446139 1.795997 6 1 0 1.950761 -1.189843 1.779470 7 1 0 -0.128150 0.866795 1.954829 8 1 0 1.594522 1.048565 2.126966 9 6 0 -0.183690 -0.718806 -0.886617 10 1 0 -0.213445 -1.061451 -1.912453 11 6 0 -0.261014 0.823486 -0.776677 12 1 0 -0.230484 1.316879 -1.737384 13 1 0 0.860223 2.419042 0.241852 14 1 0 1.204207 -2.322535 -0.287932 15 6 0 2.138777 0.886912 -0.653725 16 1 0 2.684281 1.582224 -1.269145 17 6 0 2.228926 -0.466270 -0.827703 18 1 0 2.836233 -0.904873 -1.601211 19 6 0 -1.434256 -1.206732 -0.179155 20 6 0 -1.603263 1.094440 -0.127599 21 8 0 -1.766191 -2.320913 0.070631 22 8 0 -2.120408 2.135580 0.121410 23 8 0 -2.196996 -0.114232 0.195271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544786 0.000000 3 C 2.541354 2.624904 0.000000 4 C 1.553775 2.541315 1.544545 0.000000 5 H 1.082738 2.171450 3.332541 2.195839 0.000000 6 H 1.082029 2.139070 3.209584 2.173017 1.743057 7 H 2.192147 3.251421 2.167966 1.083856 2.345385 8 H 2.176056 3.297681 2.147986 1.081814 2.864254 9 C 2.516405 1.559160 2.543077 2.915066 2.809604 10 H 3.461032 2.180986 3.342270 3.940650 3.754243 11 C 2.991936 2.553334 1.561289 2.514780 3.465219 12 H 3.968743 3.285521 2.173867 3.456652 4.508669 13 H 3.480598 3.704366 1.079757 2.167410 4.213823 14 H 2.160194 1.079620 3.704235 3.477275 2.462985 15 C 2.877589 2.424734 1.520441 2.523027 3.885897 16 H 3.943699 3.424574 2.261679 3.454165 4.960407 17 C 2.496901 1.519338 2.432672 2.925726 3.442781 18 H 3.436404 2.268555 3.424483 3.997428 4.317813 19 C 2.892276 2.535371 3.479447 3.360367 2.591797 20 C 3.591507 3.581232 2.537128 2.948107 3.674728 21 O 3.372374 3.069738 4.541321 4.183019 2.777381 22 O 4.520443 4.685169 3.130710 3.570502 4.598044 23 O 3.494083 3.509182 3.434579 3.370501 3.195425 6 7 8 9 10 6 H 0.000000 7 H 2.929569 0.000000 8 H 2.293061 1.740767 0.000000 9 C 3.447575 3.254386 3.920117 0.000000 10 H 4.281422 4.322185 4.902838 1.081957 0.000000 11 C 3.934377 2.735078 3.453232 1.548138 2.201190 12 H 4.838362 3.720953 4.282037 2.206810 2.384825 13 H 4.071559 2.514089 2.443574 3.494180 4.231740 14 H 2.472749 4.120313 4.165141 2.203776 2.497827 15 C 3.204481 3.455997 2.838061 2.833094 3.303552 16 H 4.185267 4.337697 3.606374 3.696799 3.974881 17 C 2.719978 3.882699 3.380423 2.426512 2.737901 18 H 3.506319 4.956994 4.388288 3.108890 3.069515 19 C 3.910861 3.249510 4.424709 1.517395 2.125043 20 C 4.635293 2.562087 3.912926 2.424697 3.124926 21 O 4.244429 4.049057 5.184234 2.446912 2.816006 22 O 5.511989 2.990040 4.359422 3.593677 4.241947 23 O 4.568426 2.887661 4.411253 2.364190 3.045357 11 12 13 14 15 11 C 0.000000 12 H 1.080429 0.000000 13 H 2.200085 2.514316 0.000000 14 H 3.504739 4.171880 4.783466 0.000000 15 C 2.403775 2.640565 2.187277 3.362703 0.000000 16 H 3.081066 2.964036 2.512083 4.289585 1.076928 17 C 2.804617 3.171095 3.367837 2.187949 1.367295 18 H 3.641431 3.789390 4.283679 2.529421 2.143517 19 C 2.419776 3.200899 4.311394 2.866765 4.168348 20 C 1.515371 2.127301 2.821317 4.425303 3.784539 21 O 3.587580 4.342907 5.421673 2.991962 5.105252 22 O 2.446528 2.774383 2.996501 5.576327 4.505626 23 O 2.360514 3.106510 3.970672 4.083904 4.530122 16 17 18 19 20 16 H 0.000000 17 C 2.144422 0.000000 18 H 2.513764 1.076805 0.000000 19 C 5.092023 3.793125 4.511146 0.000000 20 C 4.463641 4.196622 5.087033 2.307945 0.000000 21 O 6.069281 4.495293 5.097306 1.189106 3.424978 22 O 5.032383 5.156273 6.064657 3.425229 1.188873 23 O 5.371158 4.556226 5.402393 1.384024 1.384792 21 22 23 21 O 0.000000 22 O 4.470837 0.000000 23 O 2.251793 2.252327 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 -1.073512 0.869402 1.365150 2 6 0 -1.213625 1.242353 -0.127378 3 6 0 -0.998041 -1.359327 0.146317 4 6 0 -0.861694 -0.662273 1.517865 5 1 0 -0.264320 1.429525 1.816582 6 1 0 -1.986370 1.164230 1.865705 7 1 0 0.108179 -0.882315 1.948764 8 1 0 -1.605546 -1.074079 2.186762 9 6 0 0.045064 0.718599 -0.883925 10 1 0 0.033138 1.066829 -1.908242 11 6 0 0.134417 -0.823826 -0.785563 12 1 0 0.069020 -1.312273 -1.747057 13 1 0 -0.938238 -2.430650 0.267005 14 1 0 -1.326586 2.311789 -0.222902 15 6 0 -2.258419 -0.900558 -0.569729 16 1 0 -2.823932 -1.595465 -1.167285 17 6 0 -2.362122 0.453033 -0.732619 18 1 0 -3.001285 0.892521 -1.479499 19 6 0 1.319729 1.209355 -0.222958 20 6 0 1.502264 -1.091133 -0.190677 21 8 0 1.655487 2.323932 0.019857 22 8 0 2.033975 -2.130838 0.032298 23 8 0 2.101985 0.118924 0.115504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2623089 0.9361071 0.6916278 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 837.7400131618 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= 3.27D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002074 -0.004846 0.000633 Ang= -0.61 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) = -605.707244711 A.U. after 13 cycles NFock= 13 Conv=0.75D-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 0.004031550 -0.000667259 0.002109675 2 6 0.003997407 0.007194528 0.001961455 3 6 0.004343623 -0.007888364 -0.001374864 4 6 0.003433210 0.000621978 0.001681075 5 1 -0.000473811 0.000440305 -0.000642873 6 1 -0.000401936 -0.000206120 0.000568732 7 1 0.000043031 -0.000097337 -0.000411699 8 1 -0.000104662 -0.000252546 0.000300468 9 6 -0.003335747 0.001275027 0.002602713 10 1 0.000409665 0.000740417 0.000227084 11 6 -0.003668213 -0.001659115 0.001655945 12 1 -0.000353527 -0.000685197 0.000172302 13 1 -0.001617337 0.000026612 -0.003643979 14 1 -0.002147207 0.000595160 -0.004328158 15 6 -0.002228181 -0.048957987 -0.016130120 16 1 0.005235532 -0.001238842 0.009501032 17 6 -0.011960604 0.052295136 -0.004067260 18 1 0.006273480 -0.001096819 0.010606942 19 6 -0.000838903 0.001443271 -0.000793114 20 6 -0.000263971 -0.001581751 -0.001009460 21 8 -0.000192520 -0.000881729 -0.000047460 22 8 -0.000212822 0.000765014 0.000265747 23 8 0.000031944 -0.000184383 0.000795817 ------------------------------------------------------------------- Cartesian Forces: Max 0.052295136 RMS 0.009409964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046413863 RMS 0.004282370 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= -1.66D-02 DEPred=-2.73D-02 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 8.12D-01 DXNew= 1.4270D+00 2.4373D+00 Trust test= 6.07D-01 RLast= 8.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00344 0.00539 0.00790 0.00850 Eigenvalues --- 0.01024 0.01292 0.01308 0.01894 0.02806 Eigenvalues --- 0.03077 0.03438 0.04053 0.04258 0.04380 Eigenvalues --- 0.04924 0.04975 0.05031 0.05093 0.05408 Eigenvalues --- 0.05677 0.06508 0.07578 0.07851 0.07877 Eigenvalues --- 0.07977 0.08244 0.08737 0.10325 0.10676 Eigenvalues --- 0.11913 0.13827 0.15872 0.16074 0.19139 Eigenvalues --- 0.21942 0.23963 0.24347 0.24993 0.24999 Eigenvalues --- 0.25498 0.26236 0.26656 0.27839 0.28215 Eigenvalues --- 0.28403 0.29451 0.30565 0.35433 0.35504 Eigenvalues --- 0.35510 0.35598 0.35625 0.35648 0.35651 Eigenvalues --- 0.35712 0.35760 0.35795 0.44242 0.47032 Eigenvalues --- 0.57627 1.10236 1.10380 RFO step: Lambda=-1.59366822D-02 EMin= 2.72593284D-03 Quartic linear search produced a step of 0.09625. Iteration 1 RMS(Cart)= 0.04582031 RMS(Int)= 0.00567463 Iteration 2 RMS(Cart)= 0.00511152 RMS(Int)= 0.00170451 Iteration 3 RMS(Cart)= 0.00005573 RMS(Int)= 0.00170320 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00170320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91922 -0.00117 0.00122 0.00280 0.00376 2.92298 R2 2.93621 -0.00710 0.00021 -0.00341 -0.00401 2.93220 R3 2.04608 -0.00016 0.00004 -0.00045 -0.00041 2.04567 R4 2.04474 -0.00004 0.00001 0.00049 0.00050 2.04524 R5 2.94638 0.00039 0.00107 0.00116 0.00197 2.94836 R6 2.04019 -0.00037 -0.00018 -0.00141 -0.00160 2.03859 R7 2.87113 0.00092 -0.00061 -0.00036 0.00016 2.87129 R8 2.91877 -0.00098 0.00115 0.00293 0.00380 2.92256 R9 2.95041 0.00051 0.00111 0.00254 0.00308 2.95348 R10 2.04045 -0.00033 -0.00018 -0.00123 -0.00141 2.03903 R11 2.87322 0.00120 -0.00076 -0.00141 -0.00162 2.87160 R12 2.04819 -0.00024 0.00004 -0.00070 -0.00066 2.04753 R13 2.04433 0.00001 0.00001 0.00050 0.00050 2.04483 R14 2.04460 -0.00046 0.00001 -0.00127 -0.00126 2.04335 R15 2.92556 -0.00895 0.00176 -0.02258 -0.02194 2.90362 R16 2.86746 0.00014 0.00001 0.00069 0.00075 2.86821 R17 2.04172 -0.00048 0.00004 -0.00120 -0.00115 2.04056 R18 2.86364 0.00010 -0.00007 0.00057 0.00051 2.86415 R19 2.03510 -0.00358 -0.00005 -0.00919 -0.00924 2.02586 R20 2.58381 -0.04641 0.01402 -0.10698 -0.09092 2.49289 R21 2.03487 -0.00363 -0.00007 -0.00956 -0.00963 2.02523 R22 2.24708 0.00087 0.00007 0.00083 0.00090 2.24799 R23 2.61543 0.00050 -0.00021 0.00007 -0.00022 2.61521 R24 2.24664 0.00082 0.00007 0.00078 0.00085 2.24749 R25 2.61688 0.00084 -0.00019 0.00069 0.00040 2.61728 A1 1.92337 -0.00330 0.00085 -0.01759 -0.01705 1.90632 A2 1.92380 0.00079 0.00042 0.00031 0.00078 1.92459 A3 1.88037 0.00132 -0.00001 0.01031 0.01037 1.89075 A4 1.94669 0.00181 -0.00146 0.00099 -0.00058 1.94611 A5 1.91574 -0.00008 0.00017 0.00564 0.00608 1.92182 A6 1.87200 -0.00046 0.00006 0.00134 0.00132 1.87333 A7 1.89072 0.00420 -0.00184 0.01003 0.00838 1.89910 A8 1.91147 -0.00100 0.00031 0.01120 0.01138 1.92285 A9 1.90500 -0.00343 0.00132 -0.02242 -0.02098 1.88403 A10 1.95442 -0.00306 0.00133 -0.02820 -0.02719 1.92723 A11 1.81567 0.00163 -0.00039 0.03746 0.03783 1.85350 A12 1.98262 0.00190 -0.00082 -0.00699 -0.00821 1.97440 A13 1.88725 0.00382 -0.00203 0.00956 0.00794 1.89518 A14 1.92158 -0.00114 0.00049 0.00535 0.00555 1.92713 A15 1.93393 -0.00318 0.00172 -0.02617 -0.02473 1.90920 A16 1.94642 -0.00284 0.00138 -0.02388 -0.02276 1.92365 A17 1.78922 0.00194 -0.00062 0.04534 0.04542 1.83463 A18 1.98005 0.00169 -0.00106 -0.00799 -0.00933 1.97072 A19 1.92364 -0.00291 0.00142 -0.01287 -0.01174 1.91190 A20 1.94034 0.00196 -0.00168 0.00070 -0.00097 1.93937 A21 1.92014 -0.00044 0.00006 0.00371 0.00391 1.92405 A22 1.91814 0.00041 0.00015 -0.00199 -0.00183 1.91632 A23 1.89290 0.00149 -0.00006 0.01074 0.01081 1.90371 A24 1.86731 -0.00042 0.00010 0.00046 0.00051 1.86782 A25 1.92023 0.00076 0.00019 -0.00030 -0.00021 1.92001 A26 1.92884 -0.00293 0.00099 -0.01010 -0.00926 1.91958 A27 1.93708 0.00206 -0.00097 0.01247 0.01157 1.94864 A28 1.96216 -0.00112 0.00011 -0.00800 -0.00782 1.95434 A29 1.89394 -0.00042 -0.00002 0.00253 0.00243 1.89638 A30 1.81942 0.00178 -0.00036 0.00424 0.00392 1.82333 A31 1.91535 -0.00291 0.00073 -0.01298 -0.01260 1.90276 A32 1.90943 0.00036 0.00000 0.00158 0.00164 1.91107 A33 1.93897 0.00265 -0.00055 0.01369 0.01314 1.95211 A34 1.97184 -0.00082 0.00014 -0.00540 -0.00517 1.96668 A35 1.82635 0.00129 -0.00034 0.00231 0.00215 1.82851 A36 1.90101 -0.00043 -0.00002 0.00142 0.00127 1.90228 A37 2.09661 0.00007 0.00692 0.00693 0.00434 2.10095 A38 2.00170 0.00347 -0.00140 0.00082 -0.00118 2.00052 A39 2.13278 -0.00230 0.00627 0.04127 0.03843 2.17121 A40 1.99272 0.00445 -0.00096 0.00742 0.00487 1.99759 A41 2.10943 -0.00070 0.00673 0.00443 -0.00017 2.10926 A42 2.13141 -0.00236 0.00638 0.04265 0.03822 2.16963 A43 2.25144 0.00038 -0.00025 0.00035 0.00010 2.25153 A44 1.90340 -0.00113 0.00034 -0.00135 -0.00101 1.90238 A45 2.12817 0.00075 -0.00008 0.00093 0.00084 2.12901 A46 2.25440 0.00032 -0.00025 0.00022 0.00001 2.25441 A47 1.90030 -0.00087 0.00035 -0.00033 -0.00005 1.90025 A48 2.12825 0.00054 -0.00008 0.00010 0.00004 2.12829 A49 1.97100 -0.00105 0.00005 -0.00405 -0.00420 1.96680 D1 -0.97204 -0.00284 0.00015 -0.02156 -0.02165 -0.99370 D2 -3.10827 -0.00110 -0.00051 -0.00018 -0.00055 -3.10882 D3 0.99438 -0.00049 -0.00057 0.01621 0.01626 1.01064 D4 1.18404 -0.00226 -0.00083 -0.03216 -0.03337 1.15067 D5 -0.95219 -0.00052 -0.00149 -0.01078 -0.01226 -0.96445 D6 -3.13272 0.00008 -0.00155 0.00562 0.00455 -3.12817 D7 -3.06181 -0.00163 -0.00054 -0.02448 -0.02533 -3.08714 D8 1.08515 0.00011 -0.00120 -0.00310 -0.00423 1.08092 D9 -1.09538 0.00072 -0.00126 0.01330 0.01258 -1.08280 D10 -0.09921 0.00026 0.00051 0.00833 0.00888 -0.09033 D11 2.03213 0.00009 0.00056 -0.00258 -0.00205 2.03009 D12 -2.18576 0.00052 -0.00033 0.00078 0.00047 -2.18529 D13 -2.24193 0.00032 0.00037 0.01967 0.02013 -2.22180 D14 -0.11058 0.00016 0.00042 0.00876 0.00920 -0.10138 D15 1.95471 0.00059 -0.00047 0.01212 0.01171 1.96642 D16 1.96899 -0.00019 0.00111 0.01373 0.01489 1.98388 D17 -2.18284 -0.00035 0.00116 0.00282 0.00396 -2.17889 D18 -0.11755 0.00007 0.00027 0.00619 0.00647 -0.11108 D19 -3.02397 0.00014 -0.00013 0.00090 0.00117 -3.02280 D20 1.08213 0.00308 -0.00108 0.01843 0.01767 1.09980 D21 -0.92754 0.00143 -0.00066 0.01189 0.01163 -0.91592 D22 -0.91416 -0.00023 -0.00012 0.00388 0.00380 -0.91036 D23 -3.09124 0.00271 -0.00108 0.02142 0.02030 -3.07094 D24 1.18227 0.00106 -0.00066 0.01487 0.01425 1.19653 D25 1.23397 0.00141 -0.00062 0.00370 0.00234 1.23630 D26 -0.94311 0.00435 -0.00158 0.02123 0.01884 -0.92428 D27 -2.95279 0.00270 -0.00116 0.01469 0.01279 -2.94000 D28 -0.95852 -0.00377 0.00019 -0.03124 -0.03163 -0.99015 D29 2.50953 -0.00778 -0.02722 -0.21272 -0.23909 2.27044 D30 1.05668 0.00035 -0.00153 -0.01079 -0.01259 1.04408 D31 -1.75846 -0.00366 -0.02893 -0.19227 -0.22006 -1.97852 D32 -3.09694 -0.00124 -0.00063 -0.02430 -0.02550 -3.12244 D33 0.37110 -0.00525 -0.02803 -0.20578 -0.23296 0.13814 D34 1.09885 0.00307 -0.00080 0.01382 0.01328 1.11213 D35 -1.04556 0.00228 0.00026 0.02289 0.02344 -1.02211 D36 -3.08134 0.00170 0.00008 0.01729 0.01763 -3.06371 D37 -3.05392 0.00130 -0.00009 -0.00617 -0.00627 -3.06018 D38 1.08486 0.00051 0.00096 0.00290 0.00390 1.08876 D39 -0.95092 -0.00007 0.00079 -0.00270 -0.00192 -0.95284 D40 -0.84917 0.00032 0.00014 -0.03176 -0.03198 -0.88115 D41 -2.99358 -0.00047 0.00119 -0.02269 -0.02181 -3.01539 D42 1.25382 -0.00105 0.00102 -0.02829 -0.02762 1.22620 D43 -0.98674 -0.00303 0.00023 -0.02156 -0.02159 -1.00832 D44 3.12385 -0.00027 -0.00044 -0.00709 -0.00785 3.11600 D45 1.02446 -0.00166 -0.00006 -0.01855 -0.01898 1.00548 D46 -3.10183 -0.00236 0.00009 -0.01966 -0.01951 -3.12134 D47 1.00876 0.00039 -0.00058 -0.00520 -0.00577 1.00299 D48 -1.09063 -0.00099 -0.00020 -0.01666 -0.01691 -1.10754 D49 1.05704 -0.00410 0.00103 -0.02536 -0.02372 1.03332 D50 -1.11556 -0.00135 0.00035 -0.01089 -0.00998 -1.12554 D51 3.06823 -0.00273 0.00073 -0.02236 -0.02112 3.04712 D52 -2.50888 0.00725 0.02302 0.20280 0.22542 -2.28346 D53 0.96639 0.00383 -0.00341 0.04325 0.04033 1.00673 D54 1.76417 0.00319 0.02493 0.17913 0.20351 1.96767 D55 -1.04375 -0.00023 -0.00150 0.01957 0.01842 -1.02533 D56 -0.33703 0.00452 0.02422 0.18327 0.20705 -0.12998 D57 3.13824 0.00110 -0.00222 0.02371 0.02196 -3.12298 D58 -0.08536 0.00053 0.00078 0.00635 0.00706 -0.07830 D59 2.05057 -0.00171 0.00142 -0.00483 -0.00338 2.04720 D60 -2.16708 -0.00185 0.00125 -0.00452 -0.00323 -2.17031 D61 -2.23834 0.00251 -0.00026 0.01998 0.01957 -2.21877 D62 -0.10240 0.00028 0.00038 0.00879 0.00913 -0.09327 D63 1.96312 0.00014 0.00021 0.00910 0.00929 1.97241 D64 1.99697 0.00251 -0.00007 0.01842 0.01826 2.01523 D65 -2.15028 0.00028 0.00056 0.00724 0.00782 -2.14245 D66 -0.08475 0.00014 0.00040 0.00755 0.00798 -0.07677 D67 -0.96801 -0.00124 -0.00034 -0.00884 -0.00924 -0.97726 D68 2.15312 -0.00157 0.00015 -0.01301 -0.01293 2.14019 D69 1.14398 0.00071 -0.00073 0.00017 -0.00061 1.14337 D70 -2.01807 0.00038 -0.00024 -0.00400 -0.00430 -2.02237 D71 -3.04475 0.00015 -0.00081 -0.00562 -0.00642 -3.05117 D72 0.07638 -0.00018 -0.00032 -0.00979 -0.01011 0.06627 D73 1.12052 0.00106 0.00015 0.00333 0.00367 1.12418 D74 -1.99755 0.00124 -0.00072 0.00407 0.00360 -1.99396 D75 -3.09693 -0.00031 0.00055 -0.00380 -0.00336 -3.10029 D76 0.06819 -0.00013 -0.00033 -0.00306 -0.00343 0.06475 D77 -0.98386 -0.00077 0.00051 -0.00812 -0.00758 -0.99144 D78 2.18126 -0.00059 -0.00036 -0.00738 -0.00765 2.17360 D79 -0.03051 -0.00008 0.00218 -0.00645 -0.00434 -0.03485 D80 2.78003 0.00436 0.03006 0.16949 0.20302 2.98305 D81 -2.83075 -0.00411 -0.02503 -0.16217 -0.19027 -3.02102 D82 -0.02020 0.00033 0.00285 0.01376 0.01708 -0.00312 D83 -0.03649 0.00022 0.00010 0.00882 0.00884 -0.02764 D84 3.08638 -0.00008 0.00055 0.00500 0.00545 3.09183 D85 -0.02173 0.00009 0.00012 -0.00317 -0.00298 -0.02471 D86 3.14135 0.00026 -0.00067 -0.00250 -0.00304 3.13831 Item Value Threshold Converged? Maximum Force 0.046414 0.000450 NO RMS Force 0.004282 0.000300 NO Maximum Displacement 0.280128 0.001800 NO RMS Displacement 0.048810 0.001200 NO Predicted change in Energy=-1.058292D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035518 -0.881244 1.294254 2 6 0 1.085793 -1.228219 -0.212262 3 6 0 0.899890 1.330974 0.072489 4 6 0 0.845074 0.649751 1.459847 5 1 0 0.242220 -1.434666 1.780314 6 1 0 1.968754 -1.191230 1.746290 7 1 0 -0.098197 0.875832 1.942664 8 1 0 1.627270 1.058745 2.085778 9 6 0 -0.221754 -0.714244 -0.890782 10 1 0 -0.262402 -1.050280 -1.917729 11 6 0 -0.302608 0.816366 -0.783013 12 1 0 -0.293311 1.302746 -1.747045 13 1 0 0.850621 2.403713 0.177685 14 1 0 1.185040 -2.294137 -0.345386 15 6 0 2.141817 0.865648 -0.669285 16 1 0 2.796938 1.578271 -1.129995 17 6 0 2.225167 -0.440247 -0.836416 18 1 0 2.955549 -0.924967 -1.452974 19 6 0 -1.460368 -1.211270 -0.167946 20 6 0 -1.632071 1.086329 -0.107132 21 8 0 -1.784557 -2.328570 0.080345 22 8 0 -2.145107 2.127457 0.152351 23 8 0 -2.218438 -0.123026 0.227346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546774 0.000000 3 C 2.530812 2.581688 0.000000 4 C 1.551656 2.525998 1.546555 0.000000 5 H 1.082521 2.173613 3.316317 2.193382 0.000000 6 H 1.082293 2.148700 3.210232 2.175757 1.743944 7 H 2.189306 3.236135 2.168153 1.083506 2.341078 8 H 2.177209 3.287003 2.157898 1.082080 2.868584 9 C 2.526461 1.560205 2.523666 2.919599 2.805180 10 H 3.468430 2.181264 3.313950 3.940130 3.752055 11 C 2.997916 2.536483 1.562916 2.524947 3.454654 12 H 3.973046 3.265466 2.176058 3.465036 4.496941 13 H 3.474458 3.660368 1.079010 2.172637 4.203775 14 H 2.169572 1.078774 3.660240 3.470003 2.479153 15 C 2.851493 2.389213 1.519585 2.502270 3.860110 16 H 3.876699 3.412717 2.259627 3.373308 4.906554 17 C 2.479817 1.519421 2.391587 2.892330 3.430484 18 H 3.351968 2.264358 3.412043 3.926623 4.251599 19 C 2.911425 2.546603 3.477302 3.380558 2.597004 20 C 3.598786 3.571410 2.550087 2.963489 3.664811 21 O 3.394282 3.087928 4.538566 4.205755 2.792272 22 O 4.524666 4.672496 3.148456 3.582505 4.586755 23 O 3.507338 3.511787 3.444135 3.391364 3.191700 6 7 8 9 10 6 H 0.000000 7 H 2.929777 0.000000 8 H 2.300924 1.741026 0.000000 9 C 3.461212 3.251465 3.927122 0.000000 10 H 4.292198 4.317350 4.903766 1.081292 0.000000 11 C 3.948025 2.733978 3.465998 1.536528 2.184849 12 H 4.851828 3.719446 4.294030 2.192385 2.359410 13 H 4.078524 2.519886 2.460272 3.466016 4.190423 14 H 2.491129 4.114678 4.165087 2.184625 2.472758 15 C 3.177373 3.440937 2.809345 2.851593 3.318081 16 H 4.077872 4.279773 3.461102 3.798071 4.109667 17 C 2.701868 3.854007 3.338215 2.462814 2.780176 18 H 3.358563 4.909032 4.268748 3.233530 3.253753 19 C 3.927286 3.265912 4.445869 1.517792 2.126683 20 C 4.646331 2.568802 3.928475 2.417678 3.117588 21 O 4.261016 4.071884 5.209244 2.447752 2.818383 22 O 5.520705 2.993598 4.371626 3.586458 4.234126 23 O 4.580484 2.904386 4.431684 2.363577 3.047494 11 12 13 14 15 11 C 0.000000 12 H 1.079818 0.000000 13 H 2.184616 2.495054 0.000000 14 H 3.475607 4.133731 4.738696 0.000000 15 C 2.447565 2.698604 2.179493 3.317315 0.000000 16 H 3.210619 3.163273 2.485866 4.267244 1.072039 17 C 2.823398 3.195309 3.317512 2.181716 1.319182 18 H 3.754554 3.950224 4.262614 2.497214 2.117222 19 C 2.414545 3.189961 4.304443 2.863960 4.188158 20 C 1.515641 2.128011 2.824956 4.406862 3.821903 21 O 3.582204 4.330084 5.417392 3.000156 5.116775 22 O 2.447176 2.777950 3.008545 5.557708 4.543673 23 O 2.360866 3.104377 3.975676 4.077426 4.559961 16 17 18 19 20 16 H 0.000000 17 C 2.118378 0.000000 18 H 2.528967 1.071707 0.000000 19 C 5.179935 3.824199 4.607992 0.000000 20 C 4.572130 4.211956 5.186797 2.304809 0.000000 21 O 6.141533 4.525936 5.175883 1.189582 3.423440 22 O 5.135156 5.164307 6.157195 3.423238 1.189321 23 O 5.467246 4.580158 5.498793 1.383908 1.385006 21 22 23 21 O 0.000000 22 O 4.471170 0.000000 23 O 2.252618 2.252926 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 -1.084808 0.866363 1.354677 2 6 0 -1.200335 1.228359 -0.144697 3 6 0 -1.013352 -1.334239 0.106776 4 6 0 -0.894007 -0.666940 1.496848 5 1 0 -0.268274 1.411786 1.810351 6 1 0 -1.995682 1.175620 1.850687 7 1 0 0.068743 -0.901545 1.935091 8 1 0 -1.649469 -1.078940 2.152919 9 6 0 0.073522 0.715854 -0.885551 10 1 0 0.070058 1.061823 -1.909996 11 6 0 0.152278 -0.816055 -0.796274 12 1 0 0.098055 -1.292874 -1.763596 13 1 0 -0.964229 -2.408151 0.199311 14 1 0 -1.300655 2.295926 -0.262977 15 6 0 -2.284888 -0.856654 -0.574580 16 1 0 -2.962965 -1.562072 -1.012605 17 6 0 -2.369770 0.451147 -0.725219 18 1 0 -3.124628 0.944841 -1.304019 19 6 0 1.345184 1.200767 -0.213668 20 6 0 1.509208 -1.097990 -0.182742 21 8 0 1.685031 2.314259 0.030764 22 8 0 2.028622 -2.143672 0.043629 23 8 0 2.115205 0.105652 0.137034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2769140 0.9261604 0.6866694 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 837.9301663456 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= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001728 0.001843 0.003910 Ang= -0.53 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) = -605.716886531 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.001121461 -0.001456585 0.001164873 2 6 -0.000013785 -0.000356371 -0.000587965 3 6 -0.000286622 0.000509928 -0.000971537 4 6 0.000504452 0.001093230 0.001871876 5 1 -0.000456037 0.000106286 -0.000281323 6 1 -0.000461902 -0.000304008 -0.000330881 7 1 -0.000126435 -0.000081954 0.000195077 8 1 -0.000073320 0.000318396 -0.000747048 9 6 0.000881480 0.000130739 0.001425361 10 1 0.000435740 -0.000917198 0.000159524 11 6 0.001891666 -0.000295590 0.002110892 12 1 -0.000162471 0.000622948 0.000167304 13 1 -0.000637694 0.000838061 -0.001567616 14 1 -0.000492577 -0.000455873 -0.002092548 15 6 -0.005483613 0.001907550 -0.005208029 16 1 0.002910857 -0.000816680 0.003850748 17 6 -0.004984988 -0.000651183 -0.004204538 18 1 0.003175229 -0.000287709 0.004394130 19 6 0.000979517 -0.000821749 0.000849245 20 6 0.000783250 0.000964640 0.000855104 21 8 -0.000231539 0.000027514 -0.000401640 22 8 -0.000036447 -0.000068794 -0.000063732 23 8 0.000763780 -0.000005600 -0.000587277 ------------------------------------------------------------------- Cartesian Forces: Max 0.005483613 RMS 0.001688587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003183864 RMS 0.000746043 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -9.64D-03 DEPred=-1.06D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 6.40D-01 DXNew= 2.4000D+00 1.9206D+00 Trust test= 9.11D-01 RLast= 6.40D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00290 0.00551 0.00791 0.00848 Eigenvalues --- 0.00920 0.01303 0.01429 0.01944 0.02833 Eigenvalues --- 0.03085 0.03436 0.04135 0.04351 0.04447 Eigenvalues --- 0.04929 0.04996 0.05042 0.05071 0.05435 Eigenvalues --- 0.05608 0.06499 0.07513 0.07711 0.07763 Eigenvalues --- 0.07830 0.08525 0.08792 0.09947 0.10517 Eigenvalues --- 0.11977 0.15158 0.16026 0.16342 0.19084 Eigenvalues --- 0.21989 0.24014 0.24269 0.24992 0.24998 Eigenvalues --- 0.25515 0.26148 0.26577 0.27842 0.28335 Eigenvalues --- 0.28466 0.29451 0.30567 0.35402 0.35503 Eigenvalues --- 0.35506 0.35601 0.35625 0.35649 0.35654 Eigenvalues --- 0.35720 0.35766 0.35795 0.44252 0.47021 Eigenvalues --- 0.57007 1.10235 1.10379 RFO step: Lambda=-1.87418241D-03 EMin= 2.45527268D-03 Quartic linear search produced a step of 0.29553. Iteration 1 RMS(Cart)= 0.03420678 RMS(Int)= 0.00187693 Iteration 2 RMS(Cart)= 0.00156781 RMS(Int)= 0.00101684 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00101684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92298 0.00075 0.00111 0.00290 0.00373 2.92670 R2 2.93220 0.00153 -0.00118 0.01512 0.01337 2.94557 R3 2.04567 0.00015 -0.00012 0.00057 0.00045 2.04612 R4 2.04524 -0.00045 0.00015 -0.00151 -0.00136 2.04388 R5 2.94836 -0.00285 0.00058 -0.01465 -0.01435 2.93401 R6 2.03859 0.00066 -0.00047 0.00272 0.00224 2.04083 R7 2.87129 -0.00136 0.00005 -0.00520 -0.00500 2.86629 R8 2.92256 0.00103 0.00112 0.00627 0.00730 2.92986 R9 2.95348 -0.00318 0.00091 -0.01763 -0.01694 2.93654 R10 2.03903 0.00071 -0.00042 0.00288 0.00246 2.04150 R11 2.87160 -0.00120 -0.00048 -0.00594 -0.00548 2.86612 R12 2.04753 0.00018 -0.00020 0.00069 0.00049 2.04802 R13 2.04483 -0.00036 0.00015 -0.00124 -0.00109 2.04375 R14 2.04335 0.00012 -0.00037 0.00060 0.00023 2.04358 R15 2.90362 0.00140 -0.00648 0.00677 -0.00044 2.90318 R16 2.86821 -0.00079 0.00022 -0.00290 -0.00270 2.86551 R17 2.04056 0.00013 -0.00034 0.00063 0.00029 2.04085 R18 2.86415 -0.00075 0.00015 -0.00297 -0.00279 2.86135 R19 2.02586 -0.00042 -0.00273 -0.00001 -0.00274 2.02312 R20 2.49289 0.00134 -0.02687 0.02119 -0.00439 2.48851 R21 2.02523 -0.00023 -0.00285 0.00071 -0.00213 2.02310 R22 2.24799 -0.00005 0.00027 -0.00017 0.00010 2.24809 R23 2.61521 0.00027 -0.00007 0.00018 0.00011 2.61532 R24 2.24749 -0.00006 0.00025 -0.00017 0.00008 2.24757 R25 2.61728 0.00036 0.00012 0.00023 0.00037 2.61765 A1 1.90632 0.00000 -0.00504 0.00369 -0.00185 1.90447 A2 1.92459 0.00001 0.00023 -0.00231 -0.00199 1.92260 A3 1.89075 -0.00031 0.00307 -0.00570 -0.00243 1.88832 A4 1.94611 -0.00010 -0.00017 0.00034 0.00027 1.94638 A5 1.92182 0.00032 0.00180 0.00283 0.00481 1.92663 A6 1.87333 0.00007 0.00039 0.00089 0.00118 1.87451 A7 1.89910 -0.00040 0.00248 -0.00972 -0.00695 1.89215 A8 1.92285 0.00042 0.00336 0.01435 0.01758 1.94043 A9 1.88403 -0.00048 -0.00620 -0.01115 -0.01728 1.86675 A10 1.92723 0.00007 -0.00804 -0.00160 -0.00976 1.91747 A11 1.85350 0.00019 0.01118 0.00636 0.01756 1.87105 A12 1.97440 0.00016 -0.00243 0.00069 -0.00165 1.97276 A13 1.89518 -0.00043 0.00235 -0.00556 -0.00314 1.89205 A14 1.92713 0.00034 0.00164 0.01207 0.01359 1.94072 A15 1.90920 -0.00038 -0.00731 -0.00832 -0.01552 1.89368 A16 1.92365 0.00010 -0.00673 -0.00087 -0.00772 1.91594 A17 1.83463 0.00011 0.01342 -0.00237 0.01150 1.84613 A18 1.97072 0.00021 -0.00276 0.00383 0.00078 1.97150 A19 1.91190 -0.00012 -0.00347 0.00511 0.00138 1.91328 A20 1.93937 -0.00019 -0.00029 -0.00130 -0.00161 1.93776 A21 1.92405 0.00049 0.00115 0.00399 0.00532 1.92937 A22 1.91632 0.00014 -0.00054 -0.00093 -0.00135 1.91497 A23 1.90371 -0.00037 0.00319 -0.00781 -0.00459 1.89912 A24 1.86782 0.00005 0.00015 0.00063 0.00073 1.86855 A25 1.92001 -0.00019 -0.00006 -0.00430 -0.00426 1.91575 A26 1.91958 0.00028 -0.00274 0.00714 0.00414 1.92372 A27 1.94864 -0.00061 0.00342 -0.01227 -0.00884 1.93980 A28 1.95434 0.00004 -0.00231 0.01037 0.00804 1.96238 A29 1.89638 0.00027 0.00072 -0.00090 -0.00030 1.89608 A30 1.82333 0.00022 0.00116 -0.00002 0.00130 1.82464 A31 1.90276 0.00059 -0.00372 0.00893 0.00498 1.90774 A32 1.91107 -0.00021 0.00049 -0.00424 -0.00385 1.90723 A33 1.95211 -0.00066 0.00388 -0.01091 -0.00682 1.94529 A34 1.96668 -0.00014 -0.00153 0.00625 0.00488 1.97156 A35 1.82851 0.00014 0.00064 0.00149 0.00208 1.83058 A36 1.90228 0.00026 0.00038 -0.00148 -0.00119 1.90108 A37 2.10095 0.00101 0.00128 0.01004 0.00404 2.10499 A38 2.00052 0.00016 -0.00035 0.00473 0.00269 2.00321 A39 2.17121 -0.00089 0.01136 -0.00032 0.00375 2.17496 A40 1.99759 0.00043 0.00144 0.00444 0.00561 2.00320 A41 2.10926 0.00036 -0.00005 0.00111 -0.00376 2.10550 A42 2.16963 -0.00060 0.01130 -0.00204 0.00450 2.17413 A43 2.25153 0.00037 0.00003 0.00152 0.00157 2.25310 A44 1.90238 -0.00070 -0.00030 -0.00212 -0.00258 1.89981 A45 2.12901 0.00033 0.00025 0.00098 0.00124 2.13025 A46 2.25441 0.00038 0.00000 0.00193 0.00190 2.25631 A47 1.90025 -0.00068 -0.00001 -0.00282 -0.00293 1.89732 A48 2.12829 0.00031 0.00001 0.00128 0.00126 2.12955 A49 1.96680 0.00102 -0.00124 0.00482 0.00348 1.97028 D1 -0.99370 0.00013 -0.00640 -0.01318 -0.01964 -1.01334 D2 -3.10882 0.00004 -0.00016 -0.01393 -0.01402 -3.12284 D3 1.01064 -0.00011 0.00481 -0.01657 -0.01158 0.99906 D4 1.15067 0.00001 -0.00986 -0.01180 -0.02183 1.12884 D5 -0.96445 -0.00008 -0.00362 -0.01256 -0.01621 -0.98066 D6 -3.12817 -0.00023 0.00134 -0.01519 -0.01377 3.14124 D7 -3.08714 -0.00008 -0.00749 -0.01537 -0.02294 -3.11008 D8 1.08092 -0.00016 -0.00125 -0.01613 -0.01732 1.06360 D9 -1.08280 -0.00031 0.00372 -0.01876 -0.01488 -1.09768 D10 -0.09033 0.00012 0.00263 0.02881 0.03134 -0.05899 D11 2.03009 0.00009 -0.00060 0.03022 0.02952 2.05960 D12 -2.18529 0.00035 0.00014 0.03274 0.03282 -2.15247 D13 -2.22180 0.00017 0.00595 0.02897 0.03494 -2.18687 D14 -0.10138 0.00014 0.00272 0.03038 0.03312 -0.06827 D15 1.96642 0.00040 0.00346 0.03290 0.03642 2.00284 D16 1.98388 -0.00007 0.00440 0.02579 0.03012 2.01400 D17 -2.17889 -0.00010 0.00117 0.02720 0.02830 -2.15059 D18 -0.11108 0.00016 0.00191 0.02972 0.03160 -0.07948 D19 -3.02280 0.00011 0.00035 0.00215 0.00263 -3.02017 D20 1.09980 -0.00001 0.00522 -0.01290 -0.00745 1.09235 D21 -0.91592 -0.00009 0.00344 -0.00999 -0.00634 -0.92225 D22 -0.91036 0.00041 0.00112 0.01266 0.01384 -0.89652 D23 -3.07094 0.00030 0.00600 -0.00239 0.00375 -3.06719 D24 1.19653 0.00022 0.00421 0.00052 0.00487 1.20140 D25 1.23630 0.00076 0.00069 0.01658 0.01712 1.25342 D26 -0.92428 0.00065 0.00557 0.00153 0.00703 -0.91725 D27 -2.94000 0.00057 0.00378 0.00444 0.00815 -2.93185 D28 -0.99015 -0.00044 -0.00935 -0.02929 -0.03887 -1.02902 D29 2.27044 -0.00212 -0.07066 -0.06019 -0.13029 2.14015 D30 1.04408 -0.00105 -0.00372 -0.04275 -0.04662 0.99746 D31 -1.97852 -0.00272 -0.06503 -0.07365 -0.13804 -2.11656 D32 -3.12244 -0.00075 -0.00754 -0.04002 -0.04784 3.11290 D33 0.13814 -0.00242 -0.06885 -0.07092 -0.13926 -0.00112 D34 1.11213 -0.00035 0.00392 -0.02569 -0.02160 1.09053 D35 -1.02211 -0.00014 0.00693 -0.02679 -0.01962 -1.04173 D36 -3.06371 -0.00006 0.00521 -0.02249 -0.01708 -3.08079 D37 -3.06018 -0.00030 -0.00185 -0.02287 -0.02476 -3.08495 D38 1.08876 -0.00008 0.00115 -0.02397 -0.02278 1.06597 D39 -0.95284 0.00000 -0.00057 -0.01967 -0.02025 -0.97309 D40 -0.88115 -0.00006 -0.00945 -0.01551 -0.02539 -0.90654 D41 -3.01539 0.00016 -0.00645 -0.01662 -0.02341 -3.03880 D42 1.22620 0.00024 -0.00816 -0.01232 -0.02088 1.20532 D43 -1.00832 -0.00013 -0.00638 -0.00545 -0.01192 -1.02024 D44 3.11600 -0.00022 -0.00232 -0.01633 -0.01876 3.09725 D45 1.00548 0.00002 -0.00561 -0.00445 -0.01029 0.99519 D46 -3.12134 -0.00034 -0.00577 -0.01624 -0.02190 3.13995 D47 1.00299 -0.00043 -0.00171 -0.02712 -0.02874 0.97425 D48 -1.10754 -0.00019 -0.00500 -0.01524 -0.02027 -1.12780 D49 1.03332 -0.00072 -0.00701 -0.01893 -0.02549 1.00783 D50 -1.12554 -0.00080 -0.00295 -0.02980 -0.03232 -1.15786 D51 3.04712 -0.00056 -0.00624 -0.01793 -0.02385 3.02327 D52 -2.28346 0.00186 0.06662 0.07287 0.13943 -2.14403 D53 1.00673 -0.00004 0.01192 -0.02844 -0.01622 0.99051 D54 1.96767 0.00247 0.06014 0.08455 0.14451 2.11219 D55 -1.02533 0.00058 0.00544 -0.01677 -0.01114 -1.03646 D56 -0.12998 0.00216 0.06119 0.08501 0.14605 0.01607 D57 -3.12298 0.00027 0.00649 -0.01631 -0.00960 -3.13258 D58 -0.07830 0.00006 0.00209 0.01833 0.02062 -0.05769 D59 2.04720 0.00013 -0.00100 0.02339 0.02253 2.06972 D60 -2.17031 0.00046 -0.00095 0.02581 0.02496 -2.14535 D61 -2.21877 0.00008 0.00578 0.01159 0.01750 -2.20126 D62 -0.09327 0.00014 0.00270 0.01665 0.01941 -0.07386 D63 1.97241 0.00047 0.00274 0.01907 0.02185 1.99425 D64 2.01523 -0.00039 0.00540 0.00749 0.01303 2.02826 D65 -2.14245 -0.00033 0.00231 0.01255 0.01494 -2.12752 D66 -0.07677 0.00001 0.00236 0.01496 0.01737 -0.05941 D67 -0.97726 -0.00004 -0.00273 -0.02271 -0.02560 -1.00285 D68 2.14019 0.00012 -0.00382 -0.00475 -0.00875 2.13144 D69 1.14337 -0.00048 -0.00018 -0.03654 -0.03669 1.10668 D70 -2.02237 -0.00032 -0.00127 -0.01857 -0.01984 -2.04221 D71 -3.05117 -0.00019 -0.00190 -0.02492 -0.02677 -3.07794 D72 0.06627 -0.00003 -0.00299 -0.00695 -0.00992 0.05636 D73 1.12418 -0.00032 0.00108 -0.00520 -0.00398 1.12020 D74 -1.99396 -0.00054 0.00106 -0.02491 -0.02367 -2.01763 D75 -3.10029 0.00013 -0.00099 0.00075 -0.00031 -3.10060 D76 0.06475 -0.00008 -0.00102 -0.01896 -0.02000 0.04475 D77 -0.99144 0.00018 -0.00224 0.00817 0.00598 -0.98546 D78 2.17360 -0.00003 -0.00226 -0.01154 -0.01371 2.15989 D79 -0.03485 0.00032 -0.00128 0.04463 0.04343 0.00858 D80 2.98305 0.00214 0.06000 0.07702 0.13832 3.12136 D81 -3.02102 -0.00184 -0.05623 -0.06237 -0.11937 -3.14039 D82 -0.00312 -0.00003 0.00505 -0.02998 -0.02449 -0.02761 D83 -0.02764 -0.00004 0.00261 -0.00539 -0.00283 -0.03048 D84 3.09183 0.00011 0.00161 0.01109 0.01261 3.10443 D85 -0.02471 0.00005 -0.00088 0.01559 0.01478 -0.00994 D86 3.13831 -0.00014 -0.00090 -0.00243 -0.00322 3.13509 Item Value Threshold Converged? Maximum Force 0.003184 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.220080 0.001800 NO RMS Displacement 0.034133 0.001200 NO Predicted change in Energy=-1.723656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022831 -0.876866 1.277058 2 6 0 1.074255 -1.227270 -0.230650 3 6 0 0.889140 1.339746 0.042004 4 6 0 0.859674 0.664968 1.437568 5 1 0 0.214723 -1.413926 1.757572 6 1 0 1.946583 -1.207426 1.732262 7 1 0 -0.068721 0.907369 1.941426 8 1 0 1.662104 1.071041 2.038285 9 6 0 -0.230065 -0.713752 -0.898222 10 1 0 -0.273877 -1.053033 -1.924100 11 6 0 -0.319510 0.815536 -0.782092 12 1 0 -0.338264 1.310561 -1.741745 13 1 0 0.834613 2.415331 0.126998 14 1 0 1.168381 -2.292616 -0.380630 15 6 0 2.127217 0.866562 -0.695289 16 1 0 2.847654 1.570292 -1.058462 17 6 0 2.224409 -0.439901 -0.828821 18 1 0 3.022781 -0.940887 -1.336513 19 6 0 -1.456389 -1.223589 -0.166412 20 6 0 -1.630100 1.075520 -0.069736 21 8 0 -1.783624 -2.345035 0.058330 22 8 0 -2.143379 2.111808 0.208174 23 8 0 -2.209599 -0.140703 0.252396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548745 0.000000 3 C 2.540985 2.588084 0.000000 4 C 1.558729 2.531711 1.550417 0.000000 5 H 1.082758 2.174089 3.313717 2.200037 0.000000 6 H 1.081572 2.148109 3.234694 2.184966 1.744311 7 H 2.194622 3.252843 2.170772 1.083766 2.345752 8 H 2.186888 3.282661 2.157502 1.081504 2.889424 9 C 2.515591 1.552612 2.520615 2.923066 2.782323 10 H 3.458309 2.171541 3.308105 3.941735 3.731445 11 C 2.984327 2.533718 1.553951 2.517943 3.421374 12 H 3.968702 3.274020 2.165441 3.458306 4.469211 13 H 3.492367 3.667953 1.080314 2.186776 4.207878 14 H 2.184826 1.079962 3.667513 3.485463 2.500694 15 C 2.854709 2.389299 1.516686 2.489253 3.856784 16 H 3.843594 3.414172 2.258308 3.316903 4.875236 17 C 2.463627 1.516777 2.389231 2.867012 3.417161 18 H 3.291604 2.258695 3.413799 3.866953 4.205034 19 C 2.889698 2.531462 3.480751 3.391688 2.555496 20 C 3.558610 3.555596 2.535521 2.939301 3.597188 21 O 3.393672 3.082269 4.552092 4.236678 2.783484 22 O 4.483254 4.657808 3.133666 3.552897 4.515759 23 O 3.469938 3.492514 3.440665 3.387354 3.124738 6 7 8 9 10 6 H 0.000000 7 H 2.928747 0.000000 8 H 2.316460 1.741243 0.000000 9 C 3.449777 3.273785 3.922864 0.000000 10 H 4.280568 4.339073 4.894916 1.081414 0.000000 11 C 3.943289 2.736582 3.456386 1.536297 2.190391 12 H 4.861019 3.714965 4.283395 2.195696 2.371492 13 H 4.115545 2.526284 2.478886 3.460603 4.179150 14 H 2.499510 4.142737 4.172421 2.171720 2.449281 15 C 3.197977 3.431628 2.780389 2.845233 3.310600 16 H 4.039280 4.236040 3.353300 3.835999 4.168347 17 C 2.688015 3.840293 3.289290 2.470679 2.795890 18 H 3.262916 4.870145 4.157950 3.290091 3.350491 19 C 3.896851 3.302966 4.455448 1.516361 2.125298 20 C 4.609956 2.551657 3.909268 2.418260 3.131891 21 O 4.243896 4.130990 5.240500 2.447370 2.806890 22 O 5.483425 2.959568 4.349046 3.587293 4.249452 23 O 4.538915 2.921410 4.432584 2.360267 3.052294 11 12 13 14 15 11 C 0.000000 12 H 1.079970 0.000000 13 H 2.172047 2.467460 0.000000 14 H 3.469237 4.135880 4.746984 0.000000 15 C 2.448797 2.714922 2.178454 3.316442 0.000000 16 H 3.267562 3.268702 2.484299 4.266318 1.070589 17 C 2.837222 3.234941 3.316244 2.179133 1.316861 18 H 3.816191 4.065693 4.265459 2.485897 2.116619 19 C 2.414454 3.186501 4.310048 2.842205 4.182185 20 C 1.514162 2.125958 2.812224 4.390045 3.814761 21 O 3.583176 4.323507 5.433319 2.984924 5.116344 22 O 2.446926 2.775359 2.994520 5.541967 4.539258 23 O 2.357328 3.095910 3.976966 4.054899 4.551995 16 17 18 19 20 16 H 0.000000 17 C 2.117084 0.000000 18 H 2.532588 1.070577 0.000000 19 C 5.208292 3.821155 4.638105 0.000000 20 C 4.612229 4.210694 5.226846 2.307687 0.000000 21 O 6.166502 4.525583 5.197956 1.189636 3.426392 22 O 5.177646 5.163734 6.196306 3.425951 1.189363 23 O 5.497423 4.573726 5.526547 1.383968 1.385203 21 22 23 21 O 0.000000 22 O 4.473849 0.000000 23 O 2.253485 2.253918 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 -1.050812 0.851154 1.360443 2 6 0 -1.175729 1.243347 -0.132605 3 6 0 -1.024309 -1.332953 0.062146 4 6 0 -0.908149 -0.697063 1.471381 5 1 0 -0.208436 1.360921 1.810892 6 1 0 -1.942745 1.185049 1.873052 7 1 0 0.041022 -0.969059 1.918191 8 1 0 -1.684963 -1.105472 2.103372 9 6 0 0.081470 0.725820 -0.882419 10 1 0 0.077032 1.092125 -1.899894 11 6 0 0.148414 -0.807378 -0.811499 12 1 0 0.106913 -1.276319 -1.783460 13 1 0 -0.985418 -2.411234 0.115786 14 1 0 -1.257801 2.313848 -0.249262 15 6 0 -2.290769 -0.818599 -0.595010 16 1 0 -3.042489 -1.499656 -0.937411 17 6 0 -2.370530 0.492499 -0.688744 18 1 0 -3.185265 1.020811 -1.139553 19 6 0 1.354243 1.194327 -0.204260 20 6 0 1.489924 -1.109213 -0.177517 21 8 0 1.713822 2.303429 0.032021 22 8 0 1.997823 -2.161378 0.045132 23 8 0 2.108309 0.087617 0.144947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2795857 0.9312453 0.6869796 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 838.8234589587 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.005990 -0.001037 0.005720 Ang= -0.96 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) = -605.718446535 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 0.000723416 -0.000439437 0.001086710 2 6 0.000530689 0.000544713 0.000164169 3 6 -0.000816378 -0.000263232 -0.002342784 4 6 0.000013695 0.000312474 0.001088388 5 1 -0.000102602 0.000544156 0.000379704 6 1 -0.000228674 0.000317782 0.000647598 7 1 0.000166000 -0.000336880 0.000331394 8 1 0.000314910 -0.000483672 -0.000192006 9 6 0.000267128 0.000281747 0.000016006 10 1 -0.000030498 0.000144531 -0.000062090 11 6 0.000977762 -0.000107985 0.000803580 12 1 -0.000533377 -0.000217147 -0.000373871 13 1 0.000090724 -0.000320743 0.000189711 14 1 0.000106922 0.000243599 0.000239461 15 6 0.000987448 0.003500804 0.003594926 16 1 0.000851134 -0.000277276 -0.000406616 17 6 -0.002850923 -0.003381808 -0.004777472 18 1 0.001531776 0.000342573 0.000895690 19 6 -0.001507772 0.000306638 -0.001849701 20 6 -0.001626303 -0.000718691 -0.002262401 21 8 0.000311631 0.000332071 0.000460860 22 8 0.000639353 -0.000268645 0.000924453 23 8 0.000183939 -0.000055570 0.001444289 ------------------------------------------------------------------- Cartesian Forces: Max 0.004777472 RMS 0.001233075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002279807 RMS 0.000444375 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.56D-03 DEPred=-1.72D-03 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 3.2300D+00 1.3158D+00 Trust test= 9.05D-01 RLast= 4.39D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00300 0.00552 0.00694 0.00811 Eigenvalues --- 0.00872 0.01280 0.01691 0.01992 0.02852 Eigenvalues --- 0.03094 0.03457 0.04134 0.04342 0.04460 Eigenvalues --- 0.04916 0.04988 0.05028 0.05071 0.05421 Eigenvalues --- 0.05621 0.06562 0.07535 0.07734 0.07809 Eigenvalues --- 0.07891 0.08778 0.08856 0.09666 0.10607 Eigenvalues --- 0.11988 0.15491 0.15995 0.16134 0.19027 Eigenvalues --- 0.22159 0.23957 0.24274 0.25000 0.25004 Eigenvalues --- 0.25574 0.26164 0.26586 0.27799 0.28268 Eigenvalues --- 0.29100 0.29456 0.30729 0.35433 0.35505 Eigenvalues --- 0.35510 0.35599 0.35625 0.35648 0.35651 Eigenvalues --- 0.35735 0.35789 0.35810 0.44274 0.47029 Eigenvalues --- 0.56846 1.10238 1.10381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.41961164D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.03850 -0.03850 Iteration 1 RMS(Cart)= 0.02218000 RMS(Int)= 0.00195403 Iteration 2 RMS(Cart)= 0.00134626 RMS(Int)= 0.00115523 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00115522 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92670 0.00185 0.00014 0.01185 0.01216 2.93886 R2 2.94557 -0.00053 0.00051 0.00340 0.00335 2.94892 R3 2.04612 -0.00002 0.00002 0.00011 0.00013 2.04624 R4 2.04388 -0.00002 -0.00005 -0.00061 -0.00066 2.04321 R5 2.93401 0.00100 -0.00055 -0.00747 -0.00811 2.92590 R6 2.04083 -0.00026 0.00009 0.00029 0.00037 2.04120 R7 2.86629 -0.00005 -0.00019 -0.00166 -0.00016 2.86613 R8 2.92986 0.00126 0.00028 0.00290 0.00262 2.93249 R9 2.93654 0.00071 -0.00065 -0.00146 -0.00247 2.93407 R10 2.04150 -0.00031 0.00009 0.00025 0.00035 2.04185 R11 2.86612 -0.00012 -0.00021 -0.00151 -0.00233 2.86379 R12 2.04802 -0.00006 0.00002 0.00001 0.00003 2.04805 R13 2.04375 -0.00005 -0.00004 -0.00060 -0.00064 2.04310 R14 2.04358 0.00001 0.00001 0.00016 0.00017 2.04374 R15 2.90318 -0.00022 -0.00002 -0.00228 -0.00307 2.90011 R16 2.86551 0.00049 -0.00010 -0.00006 -0.00027 2.86523 R17 2.04085 0.00024 0.00001 0.00083 0.00084 2.04169 R18 2.86135 0.00050 -0.00011 0.00101 0.00098 2.86233 R19 2.02312 0.00053 -0.00011 0.00052 0.00041 2.02353 R20 2.48851 0.00228 -0.00017 0.00744 0.00853 2.49704 R21 2.02310 0.00056 -0.00008 0.00088 0.00080 2.02389 R22 2.24809 -0.00031 0.00000 -0.00026 -0.00025 2.24783 R23 2.61532 -0.00039 0.00000 -0.00088 -0.00089 2.61443 R24 2.24757 -0.00029 0.00000 -0.00025 -0.00025 2.24732 R25 2.61765 -0.00035 0.00001 -0.00031 -0.00020 2.61746 A1 1.90447 -0.00030 -0.00007 0.00354 0.00357 1.90804 A2 1.92260 0.00050 -0.00008 0.00044 0.00053 1.92313 A3 1.88832 0.00047 -0.00009 0.00633 0.00600 1.89432 A4 1.94638 -0.00047 0.00001 -0.00785 -0.00794 1.93843 A5 1.92663 -0.00007 0.00019 -0.00074 -0.00054 1.92609 A6 1.87451 -0.00009 0.00005 -0.00138 -0.00134 1.87317 A7 1.89215 0.00033 -0.00027 0.00380 0.00355 1.89570 A8 1.94043 -0.00016 0.00068 0.00354 0.00404 1.94447 A9 1.86675 0.00015 -0.00067 0.00667 0.00632 1.87307 A10 1.91747 0.00002 -0.00038 -0.00239 -0.00293 1.91455 A11 1.87105 -0.00013 0.00068 -0.00936 -0.00826 1.86280 A12 1.97276 -0.00019 -0.00006 -0.00225 -0.00276 1.97000 A13 1.89205 0.00026 -0.00012 0.00258 0.00332 1.89537 A14 1.94072 -0.00025 0.00052 0.00197 0.00226 1.94298 A15 1.89368 -0.00026 -0.00060 -0.02548 -0.02650 1.86717 A16 1.91594 0.00012 -0.00030 -0.00238 -0.00300 1.91293 A17 1.84613 0.00035 0.00044 0.02507 0.02510 1.87123 A18 1.97150 -0.00018 0.00003 -0.00073 -0.00031 1.97119 A19 1.91328 0.00029 0.00005 -0.00610 -0.00676 1.90652 A20 1.93776 -0.00044 -0.00006 0.00149 0.00190 1.93966 A21 1.92937 -0.00022 0.00020 -0.00339 -0.00328 1.92609 A22 1.91497 0.00023 -0.00005 0.00818 0.00815 1.92312 A23 1.89912 0.00001 -0.00018 -0.00322 -0.00302 1.89610 A24 1.86855 0.00014 0.00003 0.00327 0.00319 1.87174 A25 1.91575 0.00002 -0.00016 -0.00250 -0.00279 1.91296 A26 1.92372 -0.00001 0.00016 -0.00529 -0.00531 1.91841 A27 1.93980 0.00026 -0.00034 0.00419 0.00419 1.94399 A28 1.96238 0.00009 0.00031 0.00202 0.00245 1.96484 A29 1.89608 -0.00017 -0.00001 -0.00093 -0.00098 1.89510 A30 1.82464 -0.00019 0.00005 0.00296 0.00290 1.82754 A31 1.90774 0.00006 0.00019 0.00770 0.00752 1.91526 A32 1.90723 0.00005 -0.00015 0.00226 0.00238 1.90961 A33 1.94529 0.00028 -0.00026 -0.00417 -0.00457 1.94072 A34 1.97156 0.00006 0.00019 0.00026 0.00022 1.97178 A35 1.83058 -0.00035 0.00008 -0.00289 -0.00229 1.82829 A36 1.90108 -0.00011 -0.00005 -0.00356 -0.00370 1.89738 A37 2.10499 0.00102 0.00016 0.00726 0.00562 2.11061 A38 2.00321 -0.00036 0.00010 -0.00189 -0.00186 2.00135 A39 2.17496 -0.00065 0.00014 -0.00479 -0.00634 2.16863 A40 2.00320 -0.00030 0.00022 0.00061 -0.00340 1.99980 A41 2.10550 0.00097 -0.00014 0.00645 -0.00295 2.10255 A42 2.17413 -0.00064 0.00017 -0.00148 -0.01028 2.16385 A43 2.25310 -0.00019 0.00006 0.00035 -0.00021 2.25289 A44 1.89981 0.00053 -0.00010 -0.00024 -0.00107 1.89874 A45 2.13025 -0.00035 0.00005 -0.00053 -0.00111 2.12914 A46 2.25631 -0.00028 0.00007 -0.00083 -0.00222 2.25408 A47 1.89732 0.00061 -0.00011 0.00194 0.00067 1.89799 A48 2.12955 -0.00034 0.00005 -0.00144 -0.00287 2.12668 A49 1.97028 -0.00059 0.00013 -0.00090 -0.00058 1.96970 D1 -1.01334 0.00026 -0.00076 0.00195 0.00091 -1.01243 D2 -3.12284 0.00011 -0.00054 0.00025 -0.00030 -3.12314 D3 0.99906 0.00035 -0.00045 -0.00365 -0.00370 0.99537 D4 1.12884 -0.00020 -0.00084 -0.00521 -0.00630 1.12254 D5 -0.98066 -0.00035 -0.00062 -0.00692 -0.00751 -0.98817 D6 3.14124 -0.00011 -0.00053 -0.01082 -0.01091 3.13033 D7 -3.11008 0.00024 -0.00088 -0.00295 -0.00411 -3.11420 D8 1.06360 0.00009 -0.00067 -0.00466 -0.00532 1.05828 D9 -1.09768 0.00033 -0.00057 -0.00856 -0.00872 -1.10640 D10 -0.05899 -0.00004 0.00121 -0.00351 -0.00195 -0.06095 D11 2.05960 0.00015 0.00114 0.00365 0.00498 2.06459 D12 -2.15247 -0.00010 0.00126 0.00650 0.00806 -2.14441 D13 -2.18687 -0.00016 0.00135 -0.00134 0.00016 -2.18671 D14 -0.06827 0.00003 0.00128 0.00582 0.00709 -0.06118 D15 2.00284 -0.00022 0.00140 0.00867 0.01017 2.01301 D16 2.01400 0.00031 0.00116 0.00597 0.00728 2.02128 D17 -2.15059 0.00050 0.00109 0.01313 0.01422 -2.13637 D18 -0.07948 0.00025 0.00122 0.01597 0.01730 -0.06218 D19 -3.02017 -0.00006 0.00010 -0.00612 -0.00584 -3.02601 D20 1.09235 -0.00018 -0.00029 -0.00331 -0.00340 1.08895 D21 -0.92225 -0.00010 -0.00024 -0.00623 -0.00621 -0.92847 D22 -0.89652 -0.00003 0.00053 -0.00085 -0.00044 -0.89696 D23 -3.06719 -0.00015 0.00014 0.00196 0.00200 -3.06519 D24 1.20140 -0.00007 0.00019 -0.00096 -0.00082 1.20058 D25 1.25342 -0.00034 0.00066 -0.01098 -0.01071 1.24271 D26 -0.91725 -0.00045 0.00027 -0.00817 -0.00828 -0.92552 D27 -2.93185 -0.00037 0.00031 -0.01109 -0.01109 -2.94294 D28 -1.02902 0.00042 -0.00150 0.06900 0.06715 -0.96187 D29 2.14015 -0.00074 -0.00502 -0.14444 -0.14978 1.99036 D30 0.99746 0.00082 -0.00180 0.07209 0.07028 1.06775 D31 -2.11656 -0.00035 -0.00532 -0.14136 -0.14664 -2.26320 D32 3.11290 0.00064 -0.00184 0.06130 0.05938 -3.11091 D33 -0.00112 -0.00052 -0.00536 -0.15214 -0.15755 -0.15867 D34 1.09053 -0.00013 -0.00083 -0.00362 -0.00429 1.08624 D35 -1.04173 0.00009 -0.00076 -0.00681 -0.00752 -1.04925 D36 -3.08079 -0.00022 -0.00066 -0.01351 -0.01422 -3.09501 D37 -3.08495 0.00003 -0.00095 -0.00367 -0.00445 -3.08939 D38 1.06597 0.00025 -0.00088 -0.00686 -0.00767 1.05830 D39 -0.97309 -0.00005 -0.00078 -0.01356 -0.01438 -0.98747 D40 -0.90654 -0.00054 -0.00098 -0.02122 -0.02164 -0.92818 D41 -3.03880 -0.00033 -0.00090 -0.02441 -0.02487 -3.06367 D42 1.20532 -0.00063 -0.00080 -0.03111 -0.03157 1.17375 D43 -1.02024 0.00020 -0.00046 -0.00066 -0.00144 -1.02169 D44 3.09725 0.00004 -0.00072 -0.00755 -0.00832 3.08893 D45 0.99519 -0.00003 -0.00040 -0.00194 -0.00236 0.99283 D46 3.13995 0.00027 -0.00084 -0.00324 -0.00445 3.13550 D47 0.97425 0.00011 -0.00111 -0.01014 -0.01133 0.96293 D48 -1.12780 0.00003 -0.00078 -0.00452 -0.00537 -1.13318 D49 1.00783 0.00020 -0.00098 -0.01614 -0.01773 0.99010 D50 -1.15786 0.00005 -0.00124 -0.02303 -0.02461 -1.18247 D51 3.02327 -0.00003 -0.00092 -0.01742 -0.01865 3.00461 D52 -2.14403 0.00047 0.00537 0.00132 0.00636 -2.13767 D53 0.99051 0.00097 -0.00062 0.08827 0.08762 1.07812 D54 2.11219 0.00012 0.00556 -0.00228 0.00283 2.11502 D55 -1.03646 0.00061 -0.00043 0.08466 0.08409 -0.95238 D56 0.01607 -0.00016 0.00562 -0.01533 -0.00997 0.00610 D57 -3.13258 0.00034 -0.00037 0.07162 0.07129 -3.06130 D58 -0.05769 0.00005 0.00079 -0.00189 -0.00142 -0.05911 D59 2.06972 0.00021 0.00087 0.00669 0.00722 2.07694 D60 -2.14535 -0.00011 0.00096 0.00072 0.00143 -2.14392 D61 -2.20126 -0.00002 0.00067 0.00376 0.00432 -2.19695 D62 -0.07386 0.00013 0.00075 0.01235 0.01296 -0.06089 D63 1.99425 -0.00018 0.00084 0.00637 0.00717 2.00142 D64 2.02826 0.00024 0.00050 0.00206 0.00248 2.03074 D65 -2.12752 0.00040 0.00058 0.01065 0.01112 -2.11640 D66 -0.05941 0.00008 0.00067 0.00467 0.00533 -0.05408 D67 -1.00285 0.00030 -0.00099 0.03381 0.03275 -0.97010 D68 2.13144 -0.00034 -0.00034 -0.03427 -0.03468 2.09676 D69 1.10668 0.00037 -0.00141 0.03273 0.03126 1.13794 D70 -2.04221 -0.00027 -0.00076 -0.03536 -0.03617 -2.07839 D71 -3.07794 0.00029 -0.00103 0.03622 0.03521 -3.04273 D72 0.05636 -0.00035 -0.00038 -0.03186 -0.03222 0.02413 D73 1.12020 -0.00053 -0.00015 -0.07961 -0.07957 1.04063 D74 -2.01763 0.00026 -0.00091 0.01861 0.01788 -1.99975 D75 -3.10060 -0.00053 -0.00001 -0.07428 -0.07431 3.10827 D76 0.04475 0.00027 -0.00077 0.02394 0.02314 0.06789 D77 -0.98546 -0.00070 0.00023 -0.07744 -0.07724 -1.06270 D78 2.15989 0.00009 -0.00053 0.02078 0.02021 2.18010 D79 0.00858 -0.00101 0.00167 -0.10241 -0.10042 -0.09184 D80 3.12136 0.00024 0.00533 0.12076 0.12530 -3.03652 D81 -3.14039 -0.00049 -0.00460 -0.01143 -0.01603 3.12676 D82 -0.02761 0.00076 -0.00094 0.21175 0.20969 0.18209 D83 -0.03048 0.00057 -0.00011 0.05057 0.05035 0.01988 D84 3.10443 -0.00002 0.00049 -0.01177 -0.01135 3.09308 D85 -0.00994 -0.00053 0.00057 -0.04731 -0.04668 -0.05662 D86 3.13509 0.00020 -0.00012 0.04236 0.04225 -3.10584 Item Value Threshold Converged? Maximum Force 0.002280 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.148634 0.001800 NO RMS Displacement 0.022277 0.001200 NO Predicted change in Energy=-6.192557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021174 -0.869646 1.265798 2 6 0 1.062765 -1.225875 -0.247461 3 6 0 0.880219 1.340841 0.027764 4 6 0 0.857459 0.673676 1.428646 5 1 0 0.212455 -1.400303 1.752507 6 1 0 1.943898 -1.200234 1.722231 7 1 0 -0.064672 0.916630 1.943655 8 1 0 1.669322 1.077983 2.017145 9 6 0 -0.240698 -0.717745 -0.910848 10 1 0 -0.282404 -1.058125 -1.936542 11 6 0 -0.326050 0.810023 -0.793121 12 1 0 -0.353616 1.306031 -1.752557 13 1 0 0.821304 2.417029 0.104086 14 1 0 1.157206 -2.291127 -0.399322 15 6 0 2.139954 0.866098 -0.668144 16 1 0 2.868883 1.565125 -1.024020 17 6 0 2.202636 -0.438970 -0.865381 18 1 0 3.061401 -0.944460 -1.257859 19 6 0 -1.467792 -1.229230 -0.181786 20 6 0 -1.633976 1.069038 -0.074443 21 8 0 -1.779077 -2.349864 0.067605 22 8 0 -2.111131 2.103531 0.266760 23 8 0 -2.198420 -0.146695 0.274690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555178 0.000000 3 C 2.537489 2.587876 0.000000 4 C 1.560502 2.541610 1.551805 0.000000 5 H 1.082824 2.180211 3.306738 2.195975 0.000000 6 H 1.081221 2.157948 3.234145 2.185882 1.743226 7 H 2.197575 3.265337 2.177937 1.083783 2.341264 8 H 2.185836 3.286960 2.156250 1.081164 2.886935 9 C 2.520552 1.548320 2.524920 2.935173 2.786520 10 H 3.462632 2.165783 3.311378 3.952583 3.737787 11 C 2.979169 2.524170 1.552644 2.521019 3.414053 12 H 3.966621 3.268332 2.166357 3.462171 4.464320 13 H 3.491670 3.667784 1.080498 2.189759 4.202382 14 H 2.193567 1.080159 3.667467 3.495908 2.513262 15 C 2.829242 2.390327 1.515454 2.465431 3.835541 16 H 3.819085 3.413911 2.260827 3.294856 4.853811 17 C 2.474522 1.516691 2.390443 2.882714 3.426123 18 H 3.246070 2.257133 3.410716 3.833150 4.169723 19 C 2.901680 2.531411 3.487453 3.409008 2.567876 20 C 3.550290 3.545274 2.530908 2.936466 3.583950 21 O 3.386460 3.072244 4.549147 4.236219 2.776105 22 O 4.432742 4.628497 3.096287 3.493851 4.459076 23 O 3.445393 3.474564 3.428083 3.367940 3.093185 6 7 8 9 10 6 H 0.000000 7 H 2.926515 0.000000 8 H 2.313576 1.743035 0.000000 9 C 3.455193 3.293988 3.930134 0.000000 10 H 4.285235 4.359242 4.899370 1.081501 0.000000 11 C 3.939644 2.751295 3.457008 1.534673 2.190729 12 H 4.861490 3.727882 4.284266 2.194742 2.372373 13 H 4.118641 2.533804 2.484345 3.461899 4.178400 14 H 2.511955 4.155987 4.177616 2.165946 2.440454 15 C 3.165764 3.418248 2.734441 2.869663 3.343544 16 H 4.005584 4.222959 3.305289 3.859248 4.200565 17 C 2.709650 3.856036 3.300685 2.459606 2.775998 18 H 3.192988 4.846203 4.093142 3.328013 3.413879 19 C 3.907141 3.330309 4.472137 1.516215 2.124521 20 C 4.602044 2.560988 3.909807 2.415242 3.133525 21 O 4.233199 4.138687 5.238539 2.446997 2.815177 22 O 5.429229 2.899777 4.290387 3.583976 4.265542 23 O 4.512662 2.910152 4.415361 2.358872 3.064534 11 12 13 14 15 11 C 0.000000 12 H 1.080417 0.000000 13 H 2.168840 2.462088 0.000000 14 H 3.460095 4.129573 4.746892 0.000000 15 C 2.469805 2.754520 2.177284 3.317548 0.000000 16 H 3.291062 3.313970 2.488161 4.265063 1.070806 17 C 2.821251 3.219710 3.317329 2.177296 1.321375 18 H 3.843048 4.119682 4.262926 2.485268 2.115408 19 C 2.415752 3.183749 4.314729 2.839993 4.200330 20 C 1.514680 2.124042 2.806661 4.380291 3.825730 21 O 3.582879 4.325562 5.430154 2.973757 5.122747 22 O 2.446022 2.793297 2.953628 5.517129 4.525153 23 O 2.358241 3.102168 3.964911 4.038949 4.553699 16 17 18 19 20 16 H 0.000000 17 C 2.117888 0.000000 18 H 2.527798 1.070999 0.000000 19 C 5.227287 3.816261 4.663970 0.000000 20 C 4.628557 4.197530 5.244160 2.306768 0.000000 21 O 6.174327 4.513980 5.211741 1.189502 3.424926 22 O 5.172672 5.133677 6.194337 3.423796 1.189232 23 O 5.504047 4.555708 5.536322 1.383499 1.385099 21 22 23 21 O 0.000000 22 O 4.470196 0.000000 23 O 2.252262 2.251933 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 -1.027218 0.836973 1.368599 2 6 0 -1.148261 1.259423 -0.123200 3 6 0 -1.035013 -1.321190 0.034011 4 6 0 -0.905459 -0.716249 1.457163 5 1 0 -0.173349 1.320989 1.825922 6 1 0 -1.909160 1.175702 1.894413 7 1 0 0.037495 -1.009462 1.903761 8 1 0 -1.693303 -1.120496 2.077486 9 6 0 0.095097 0.740655 -0.886244 10 1 0 0.086079 1.123634 -1.897625 11 6 0 0.136473 -0.792675 -0.837194 12 1 0 0.089493 -1.247338 -1.816160 13 1 0 -1.007473 -2.400973 0.062049 14 1 0 -1.216171 2.332644 -0.224825 15 6 0 -2.317975 -0.778318 -0.562564 16 1 0 -3.089949 -1.438578 -0.901296 17 6 0 -2.348954 0.535367 -0.701499 18 1 0 -3.212547 1.083502 -1.018979 19 6 0 1.380347 1.182192 -0.213870 20 6 0 1.476071 -1.122588 -0.211980 21 8 0 1.743281 2.280899 0.061876 22 8 0 1.938245 -2.185039 0.056094 23 8 0 2.100754 0.058994 0.151521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2799796 0.9360121 0.6898489 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 839.4205255412 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= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.005546 -0.001089 0.007344 Ang= -1.06 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) = -605.716846698 A.U. after 13 cycles NFock= 13 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 -0.000420734 0.000015773 -0.000213730 2 6 -0.001155324 -0.000328860 -0.001603442 3 6 0.000478018 0.000953159 0.002210582 4 6 -0.000535518 -0.000650580 0.000638796 5 1 -0.000010519 -0.000172223 -0.000417596 6 1 0.000254396 0.000079572 -0.000173343 7 1 0.000364953 -0.000389138 -0.000034611 8 1 0.000135005 -0.000113354 0.000149107 9 6 -0.002470907 -0.000132159 -0.003550731 10 1 0.000424058 0.000646563 -0.000268882 11 6 -0.001708559 0.000461545 -0.004437892 12 1 0.000748113 -0.000581936 -0.000612343 13 1 0.000054366 -0.000513385 0.000570267 14 1 0.000210389 0.000262292 0.001107740 15 6 -0.007244831 -0.000768522 -0.013659520 16 1 0.002122754 -0.000091726 0.003008303 17 6 0.008565529 0.000493547 0.017040014 18 1 -0.002180428 0.000286664 -0.006451085 19 6 0.004129023 0.000776515 0.006959478 20 6 0.005559177 -0.000781996 0.010947462 21 8 -0.001671659 -0.000376149 -0.002723452 22 8 -0.002313116 0.000743960 -0.003847724 23 8 -0.003334187 0.000180438 -0.004637399 ------------------------------------------------------------------- Cartesian Forces: Max 0.017040014 RMS 0.003811261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004248415 RMS 0.000907753 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= 1.60D-03 DEPred=-6.19D-04 R=-2.58D+00 Trust test=-2.58D+00 RLast= 4.61D-01 DXMaxT set to 9.60D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00275 0.00328 0.00551 0.00803 0.00881 Eigenvalues --- 0.01248 0.01417 0.01982 0.02840 0.03074 Eigenvalues --- 0.03374 0.03465 0.04137 0.04359 0.04441 Eigenvalues --- 0.04925 0.04992 0.05036 0.05079 0.05427 Eigenvalues --- 0.05622 0.06540 0.07534 0.07704 0.07729 Eigenvalues --- 0.07917 0.08731 0.08889 0.09611 0.10604 Eigenvalues --- 0.11953 0.14845 0.15847 0.16068 0.19008 Eigenvalues --- 0.22121 0.24014 0.24263 0.24871 0.24931 Eigenvalues --- 0.25568 0.26154 0.26641 0.27596 0.28260 Eigenvalues --- 0.28762 0.29459 0.30617 0.35409 0.35505 Eigenvalues --- 0.35508 0.35598 0.35625 0.35647 0.35651 Eigenvalues --- 0.35729 0.35780 0.35792 0.44245 0.47030 Eigenvalues --- 0.56763 1.10236 1.10385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.67514509D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.21861 0.82289 -0.04151 Iteration 1 RMS(Cart)= 0.02157003 RMS(Int)= 0.00277206 Iteration 2 RMS(Cart)= 0.00165085 RMS(Int)= 0.00033669 Iteration 3 RMS(Cart)= 0.00000940 RMS(Int)= 0.00033655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93886 -0.00087 -0.00934 0.00780 -0.00176 2.93710 R2 2.94892 -0.00015 -0.00206 -0.00230 -0.00433 2.94459 R3 2.04624 -0.00010 -0.00008 -0.00012 -0.00020 2.04604 R4 2.04321 0.00012 0.00046 -0.00003 0.00043 2.04364 R5 2.92590 0.00162 0.00574 0.00244 0.00822 2.93412 R6 2.04120 -0.00040 -0.00020 -0.00093 -0.00112 2.04008 R7 2.86613 0.00062 -0.00008 0.00079 0.00029 2.86642 R8 2.93249 0.00115 -0.00175 0.00398 0.00247 2.93496 R9 2.93407 -0.00024 0.00123 0.00279 0.00395 2.93802 R10 2.04185 -0.00047 -0.00017 -0.00109 -0.00126 2.04059 R11 2.86379 0.00054 0.00159 0.00014 0.00214 2.86594 R12 2.04805 -0.00041 -0.00001 -0.00044 -0.00045 2.04761 R13 2.04310 0.00014 0.00046 -0.00011 0.00034 2.04345 R14 2.04374 0.00004 -0.00012 0.00005 -0.00007 2.04367 R15 2.90011 -0.00081 0.00238 -0.00248 -0.00008 2.90003 R16 2.86523 0.00033 0.00010 0.00152 0.00167 2.86690 R17 2.04169 0.00026 -0.00065 0.00087 0.00022 2.04191 R18 2.86233 0.00072 -0.00088 0.00239 0.00149 2.86382 R19 2.02353 0.00039 -0.00043 0.00150 0.00107 2.02460 R20 2.49704 -0.00164 -0.00685 0.00637 -0.00046 2.49657 R21 2.02389 0.00048 -0.00071 0.00167 0.00096 2.02486 R22 2.24783 0.00022 0.00020 -0.00023 -0.00003 2.24780 R23 2.61443 0.00032 0.00070 -0.00080 -0.00012 2.61431 R24 2.24732 0.00047 0.00020 -0.00017 0.00003 2.24735 R25 2.61746 -0.00011 0.00017 -0.00066 -0.00055 2.61691 A1 1.90804 0.00020 -0.00286 0.00079 -0.00229 1.90575 A2 1.92313 -0.00015 -0.00050 0.00306 0.00256 1.92569 A3 1.89432 -0.00030 -0.00479 0.00616 0.00150 1.89582 A4 1.93843 0.00012 0.00622 -0.00584 0.00035 1.93879 A5 1.92609 -0.00003 0.00063 -0.00320 -0.00239 1.92370 A6 1.87317 0.00015 0.00109 -0.00072 0.00035 1.87352 A7 1.89570 0.00010 -0.00307 0.00574 0.00257 1.89828 A8 1.94447 -0.00042 -0.00242 -0.00349 -0.00580 1.93867 A9 1.87307 -0.00016 -0.00565 0.00467 -0.00093 1.87213 A10 1.91455 0.00034 0.00188 0.00093 0.00280 1.91735 A11 1.86280 -0.00001 0.00718 -0.00627 0.00098 1.86378 A12 1.97000 0.00016 0.00209 -0.00135 0.00067 1.97067 A13 1.89537 0.00017 -0.00272 0.00451 0.00134 1.89671 A14 1.94298 0.00003 -0.00120 -0.00454 -0.00565 1.93732 A15 1.86717 0.00044 0.02007 -0.01062 0.00978 1.87695 A16 1.91293 -0.00003 0.00203 0.00177 0.00393 1.91686 A17 1.87123 -0.00077 -0.01913 0.01003 -0.00873 1.86250 A18 1.97119 0.00014 0.00028 -0.00062 -0.00064 1.97055 A19 1.90652 -0.00025 0.00534 -0.00225 0.00341 1.90993 A20 1.93966 0.00000 -0.00155 -0.00092 -0.00275 1.93691 A21 1.92609 -0.00014 0.00278 -0.00549 -0.00260 1.92349 A22 1.92312 0.00010 -0.00643 0.00675 0.00029 1.92341 A23 1.89610 0.00034 0.00217 -0.00025 0.00180 1.89790 A24 1.87174 -0.00003 -0.00246 0.00226 -0.00016 1.87158 A25 1.91296 0.00042 0.00201 0.00046 0.00252 1.91547 A26 1.91841 -0.00013 0.00432 -0.00294 0.00147 1.91988 A27 1.94399 -0.00010 -0.00364 0.00529 0.00149 1.94548 A28 1.96484 -0.00038 -0.00158 -0.00312 -0.00472 1.96012 A29 1.89510 0.00025 0.00075 -0.00047 0.00028 1.89538 A30 1.82754 -0.00009 -0.00221 0.00098 -0.00123 1.82631 A31 1.91526 0.00017 -0.00567 0.00238 -0.00327 1.91199 A32 1.90961 0.00010 -0.00202 0.00302 0.00092 1.91053 A33 1.94072 -0.00058 0.00329 0.00019 0.00356 1.94428 A34 1.97178 -0.00043 0.00003 -0.00389 -0.00366 1.96812 A35 1.82829 0.00016 0.00188 -0.00152 0.00016 1.82845 A36 1.89738 0.00056 0.00285 -0.00043 0.00241 1.89979 A37 2.11061 -0.00006 -0.00422 0.00856 0.00212 2.11273 A38 2.00135 0.00039 0.00156 -0.00240 -0.00071 2.00064 A39 2.16863 -0.00013 0.00511 -0.00271 0.00023 2.16886 A40 1.99980 0.00009 0.00289 -0.00292 0.00144 2.00124 A41 2.10255 0.00066 0.00215 0.00808 0.01055 2.11310 A42 2.16385 -0.00005 0.00822 -0.00362 0.00489 2.16874 A43 2.25289 -0.00004 0.00023 -0.00080 -0.00029 2.25259 A44 1.89874 0.00031 0.00073 0.00150 0.00256 1.90130 A45 2.12914 -0.00010 0.00092 -0.00158 -0.00038 2.12876 A46 2.25408 0.00003 0.00182 -0.00146 0.00068 2.25476 A47 1.89799 0.00013 -0.00065 0.00292 0.00250 1.90049 A48 2.12668 0.00018 0.00230 -0.00167 0.00095 2.12762 A49 1.96970 -0.00040 0.00060 -0.00272 -0.00221 1.96749 D1 -1.01243 0.00006 -0.00153 -0.00825 -0.00963 -1.02206 D2 -3.12314 -0.00017 -0.00035 -0.01100 -0.01116 -3.13429 D3 0.99537 0.00001 0.00241 -0.01027 -0.00767 0.98770 D4 1.12254 0.00024 0.00402 -0.01303 -0.00903 1.11350 D5 -0.98817 0.00001 0.00520 -0.01578 -0.01056 -0.99874 D6 3.13033 0.00020 0.00795 -0.01505 -0.00707 3.12326 D7 -3.11420 0.00016 0.00226 -0.00855 -0.00627 -3.12047 D8 1.05828 -0.00006 0.00344 -0.01130 -0.00780 1.05048 D9 -1.10640 0.00012 0.00620 -0.01057 -0.00431 -1.11071 D10 -0.06095 0.00032 0.00283 0.01532 0.01802 -0.04293 D11 2.06459 0.00027 -0.00267 0.02167 0.01888 2.08347 D12 -2.14441 0.00015 -0.00494 0.02037 0.01527 -2.12914 D13 -2.18671 0.00030 0.00133 0.01476 0.01611 -2.17060 D14 -0.06118 0.00025 -0.00417 0.02111 0.01697 -0.04421 D15 2.01301 0.00012 -0.00644 0.01981 0.01336 2.02637 D16 2.02128 0.00005 -0.00444 0.02143 0.01698 2.03827 D17 -2.13637 0.00000 -0.00994 0.02779 0.01785 -2.11852 D18 -0.06218 -0.00012 -0.01220 0.02648 0.01424 -0.04794 D19 -3.02601 -0.00027 0.00467 -0.01918 -0.01448 -3.04049 D20 1.08895 0.00001 0.00235 -0.01355 -0.01124 1.07771 D21 -0.92847 0.00026 0.00459 -0.01608 -0.01151 -0.93997 D22 -0.89696 -0.00051 0.00092 -0.01926 -0.01825 -0.91521 D23 -3.06519 -0.00024 -0.00140 -0.01364 -0.01501 -3.08020 D24 1.20058 0.00001 0.00084 -0.01616 -0.01528 1.18530 D25 1.24271 -0.00013 0.00908 -0.02422 -0.01518 1.22753 D26 -0.92552 0.00015 0.00676 -0.01859 -0.01193 -0.93746 D27 -2.94294 0.00040 0.00900 -0.02112 -0.01220 -2.95514 D28 -0.96187 -0.00204 -0.05408 0.01754 -0.03658 -0.99845 D29 1.99036 0.00182 0.11163 0.02560 0.13783 2.12820 D30 1.06775 -0.00201 -0.05685 0.02336 -0.03357 1.03418 D31 -2.26320 0.00185 0.10886 0.03141 0.14084 -2.12236 D32 -3.11091 -0.00149 -0.04838 0.01952 -0.02903 -3.13994 D33 -0.15867 0.00237 0.11733 0.02757 0.14538 -0.01329 D34 1.08624 -0.00012 0.00245 -0.01122 -0.00881 1.07743 D35 -1.04925 -0.00002 0.00506 -0.01296 -0.00781 -1.05706 D36 -3.09501 -0.00024 0.01040 -0.01939 -0.00884 -3.10386 D37 -3.08939 -0.00003 0.00245 -0.00890 -0.00659 -3.09598 D38 1.05830 0.00007 0.00505 -0.01064 -0.00559 1.05271 D39 -0.98747 -0.00015 0.01040 -0.01706 -0.00662 -0.99409 D40 -0.92818 0.00046 0.01585 -0.01968 -0.00437 -0.93255 D41 -3.06367 0.00057 0.01846 -0.02142 -0.00337 -3.06704 D42 1.17375 0.00034 0.02380 -0.02785 -0.00440 1.16935 D43 -1.02169 0.00012 0.00063 -0.01089 -0.01013 -1.03181 D44 3.08893 0.00048 0.00572 -0.00966 -0.00396 3.08497 D45 0.99283 0.00008 0.00142 -0.01121 -0.00983 0.98299 D46 3.13550 0.00000 0.00257 -0.00925 -0.00645 3.12905 D47 0.96293 0.00036 0.00766 -0.00801 -0.00029 0.96264 D48 -1.13318 -0.00004 0.00336 -0.00956 -0.00616 -1.13934 D49 0.99010 0.00033 0.01280 -0.01583 -0.00257 0.98753 D50 -1.18247 0.00069 0.01789 -0.01459 0.00359 -1.17888 D51 3.00461 0.00029 0.01358 -0.01615 -0.00228 3.00233 D52 -2.13767 0.00047 0.00082 0.07609 0.07733 -2.06034 D53 1.07812 -0.00232 -0.06914 0.02700 -0.04210 1.03603 D54 2.11502 0.00043 0.00379 0.07118 0.07529 2.19031 D55 -0.95238 -0.00236 -0.06617 0.02209 -0.04414 -0.99651 D56 0.00610 0.00091 0.01385 0.06255 0.07667 0.08277 D57 -3.06130 -0.00188 -0.05610 0.01346 -0.04276 -3.10405 D58 -0.05911 0.00019 0.00197 0.01815 0.02025 -0.03886 D59 2.07694 0.00015 -0.00471 0.02109 0.01655 2.09350 D60 -2.14392 0.00070 -0.00008 0.01758 0.01763 -2.12629 D61 -2.19695 0.00000 -0.00265 0.02187 0.01923 -2.17771 D62 -0.06089 -0.00004 -0.00932 0.02480 0.01553 -0.04536 D63 2.00142 0.00051 -0.00470 0.02129 0.01661 2.01804 D64 2.03074 -0.00004 -0.00139 0.02345 0.02206 2.05279 D65 -2.11640 -0.00009 -0.00807 0.02638 0.01836 -2.09804 D66 -0.05408 0.00047 -0.00344 0.02287 0.01944 -0.03464 D67 -0.97010 -0.00204 -0.02665 -0.00996 -0.03659 -1.00669 D68 2.09676 0.00061 0.02674 -0.02362 0.00314 2.09990 D69 1.13794 -0.00142 -0.02595 -0.00640 -0.03234 1.10559 D70 -2.07839 0.00124 0.02744 -0.02006 0.00739 -2.07100 D71 -3.04273 -0.00179 -0.02862 -0.00975 -0.03838 -3.08111 D72 0.02413 0.00087 0.02477 -0.02342 0.00135 0.02548 D73 1.04063 0.00230 0.06201 -0.01979 0.04222 1.08285 D74 -1.99975 -0.00163 -0.01495 -0.01736 -0.03232 -2.03207 D75 3.10827 0.00230 0.05805 -0.01775 0.04024 -3.13467 D76 0.06789 -0.00163 -0.01891 -0.01532 -0.03430 0.03359 D77 -1.06270 0.00217 0.06060 -0.02337 0.03727 -1.02543 D78 2.18010 -0.00176 -0.01636 -0.02094 -0.03727 2.14283 D79 -0.09184 0.00275 0.08027 -0.02489 0.05521 -0.03663 D80 -3.03652 -0.00135 -0.09217 -0.03471 -0.12622 3.12045 D81 3.12676 -0.00015 0.00757 -0.07638 -0.06868 3.05808 D82 0.18209 -0.00425 -0.16487 -0.08619 -0.25011 -0.06803 D83 0.01988 -0.00204 -0.03946 0.01480 -0.02461 -0.00474 D84 3.09308 0.00039 0.00939 0.00232 0.01174 3.10482 D85 -0.05662 0.00237 0.03709 0.00067 0.03778 -0.01884 D86 -3.10584 -0.00121 -0.03315 0.00291 -0.03025 -3.13609 Item Value Threshold Converged? Maximum Force 0.004248 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.161547 0.001800 NO RMS Displacement 0.022266 0.001200 NO Predicted change in Energy=-1.897943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019186 -0.861890 1.281169 2 6 0 1.067644 -1.224764 -0.229344 3 6 0 0.884599 1.342544 0.027098 4 6 0 0.871175 0.681862 1.432615 5 1 0 0.202493 -1.380979 1.766796 6 1 0 1.936174 -1.196888 1.746400 7 1 0 -0.043324 0.934362 1.956074 8 1 0 1.692503 1.080800 2.011905 9 6 0 -0.234228 -0.717822 -0.906782 10 1 0 -0.264314 -1.050423 -1.935391 11 6 0 -0.328897 0.809063 -0.785316 12 1 0 -0.364785 1.303453 -1.745444 13 1 0 0.829152 2.418166 0.104555 14 1 0 1.162810 -2.290933 -0.369646 15 6 0 2.133036 0.865992 -0.690079 16 1 0 2.892025 1.557185 -0.996710 17 6 0 2.213802 -0.443718 -0.843437 18 1 0 3.018748 -0.944001 -1.343346 19 6 0 -1.469120 -1.236446 -0.194277 20 6 0 -1.634382 1.058308 -0.057148 21 8 0 -1.795963 -2.360422 0.017208 22 8 0 -2.134352 2.090589 0.257070 23 8 0 -2.213146 -0.160307 0.255433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554245 0.000000 3 C 2.539751 2.586569 0.000000 4 C 1.558208 2.536914 1.553112 0.000000 5 H 1.082717 2.181162 3.302938 2.194113 0.000000 6 H 1.081448 2.158399 3.241994 2.182289 1.743547 7 H 2.193386 3.266822 2.179128 1.083547 2.336035 8 H 2.182057 3.275557 2.158860 1.081345 2.888004 9 C 2.525655 1.552670 2.523691 2.941736 2.789001 10 H 3.468310 2.171428 3.301160 3.953936 3.746113 11 C 2.979895 2.529009 1.554732 2.524989 3.404694 12 H 3.970450 3.277543 2.168961 3.466126 4.456884 13 H 3.489885 3.665965 1.079832 2.186380 4.193954 14 H 2.188146 1.079564 3.665646 3.488654 2.512888 15 C 2.848167 2.391359 1.516588 2.476293 3.848651 16 H 3.814208 3.414155 2.263628 3.278970 4.848027 17 C 2.473040 1.516845 2.390679 2.872279 3.425951 18 H 3.300465 2.264208 3.414820 3.868005 4.218439 19 C 2.917002 2.537033 3.498598 3.435646 2.580889 20 C 3.538315 3.541611 2.536366 2.939204 3.556825 21 O 3.430490 3.090429 4.571375 4.286315 2.830935 22 O 4.439675 4.634753 3.118738 3.521308 4.448809 23 O 3.462994 3.483054 3.450612 3.407058 3.099931 6 7 8 9 10 6 H 0.000000 7 H 2.916265 0.000000 8 H 2.306021 1.742887 0.000000 9 C 3.461145 3.310906 3.932692 0.000000 10 H 4.291757 4.373980 4.894118 1.081464 0.000000 11 C 3.945120 2.759070 3.461841 1.534632 2.187358 12 H 4.872278 3.733738 4.289484 2.192248 2.363664 13 H 4.121864 2.528044 2.484332 3.462369 4.169911 14 H 2.504531 4.155268 4.161844 2.171384 2.455016 15 C 3.198540 3.426856 2.746076 2.856461 3.312210 16 H 4.002902 4.209883 3.273768 3.867455 4.200383 17 C 2.711383 3.851101 3.278550 2.464143 2.775160 18 H 3.283664 4.877571 4.137204 3.289925 3.337715 19 C 3.919671 3.371841 4.498080 1.517099 2.125474 20 C 4.592120 2.569025 3.917863 2.415977 3.138731 21 O 4.274665 4.205538 5.290579 2.447633 2.806187 22 O 5.440109 2.931872 4.329427 3.584995 4.262615 23 O 4.529276 2.966244 4.458658 2.361712 3.064305 11 12 13 14 15 11 C 0.000000 12 H 1.080534 0.000000 13 H 2.173053 2.467907 0.000000 14 H 3.465249 4.140770 4.744661 0.000000 15 C 2.464432 2.746684 2.177338 3.318161 0.000000 16 H 3.313414 3.351387 2.491890 4.265139 1.071371 17 C 2.835165 3.242736 3.317578 2.177445 1.321130 18 H 3.819864 4.081793 4.265550 2.491350 2.118330 19 C 2.415273 3.174391 4.327533 2.840730 4.200189 20 C 1.515467 2.126573 2.818574 4.374854 3.825052 21 O 3.583568 4.310359 5.452867 2.984764 5.132936 22 O 2.447150 2.785859 2.985451 5.519219 4.539529 23 O 2.360769 3.092336 3.990847 4.040714 4.564710 16 17 18 19 20 16 H 0.000000 17 C 2.118276 0.000000 18 H 2.528270 1.071509 0.000000 19 C 5.240979 3.822792 4.641858 0.000000 20 C 4.649733 4.205098 5.226391 2.304780 0.000000 21 O 6.192972 4.526884 5.199884 1.189485 3.423354 22 O 5.207778 5.151725 6.190679 3.422778 1.189247 23 O 5.529956 4.570088 5.526571 1.383435 1.384809 21 22 23 21 O 0.000000 22 O 4.470296 0.000000 23 O 2.251955 2.252275 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 -1.030119 0.822672 1.385983 2 6 0 -1.141631 1.266626 -0.099327 3 6 0 -1.055017 -1.315908 0.016241 4 6 0 -0.940322 -0.731601 1.450671 5 1 0 -0.167886 1.282381 1.852349 6 1 0 -1.906545 1.168844 1.916617 7 1 0 -0.011404 -1.047685 1.910319 8 1 0 -1.746632 -1.127601 2.052631 9 6 0 0.100438 0.744785 -0.871163 10 1 0 0.091085 1.129898 -1.881691 11 6 0 0.136172 -0.788947 -0.832626 12 1 0 0.100943 -1.232864 -1.817131 13 1 0 -1.041483 -2.395475 0.035910 14 1 0 -1.198466 2.341670 -0.179995 15 6 0 -2.317654 -0.752707 -0.607128 16 1 0 -3.120329 -1.395914 -0.906849 17 6 0 -2.350428 0.565461 -0.689240 18 1 0 -3.158260 1.123173 -1.118769 19 6 0 1.391711 1.175361 -0.201232 20 6 0 1.465983 -1.128194 -0.189856 21 8 0 1.776702 2.272653 0.048981 22 8 0 1.937202 -2.194757 0.044031 23 8 0 2.111618 0.048141 0.152324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2791645 0.9288296 0.6863211 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 838.2440703399 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003672 0.001969 0.003769 Ang= -0.64 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) = -605.718423738 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 -0.000182205 0.000294279 -0.000997467 2 6 -0.000772483 -0.000182240 -0.001087757 3 6 0.000359827 0.000382097 0.001220724 4 6 -0.000409017 -0.000149373 0.000379597 5 1 -0.000236644 -0.000394547 -0.000464575 6 1 0.000020123 -0.000287991 -0.000425065 7 1 0.000026828 0.000208929 -0.000127430 8 1 0.000019508 0.000361258 -0.000194733 9 6 -0.001075676 -0.000216823 -0.000742697 10 1 0.000394524 -0.000184615 0.000172624 11 6 0.001153912 0.000237010 0.000297728 12 1 -0.000031731 -0.000054554 -0.000021015 13 1 -0.000165030 0.000031795 0.000030987 14 1 -0.000068680 -0.000132161 0.000166345 15 6 0.000522044 -0.002492352 0.001399509 16 1 -0.001513657 0.000262477 -0.002761578 17 6 -0.000078211 0.002099825 0.000202728 18 1 0.000801524 -0.000044558 0.001748037 19 6 0.001386170 -0.000488757 0.002182741 20 6 0.000156029 0.000276060 0.001307885 21 8 -0.000349331 -0.000193584 -0.000857608 22 8 0.000000853 0.000288015 -0.000275454 23 8 0.000041322 0.000379810 -0.001153525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002761578 RMS 0.000828263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001598161 RMS 0.000402449 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.58D-03 DEPred=-1.90D-03 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 4.44D-01 DXNew= 1.6150D+00 1.3328D+00 Trust test= 8.31D-01 RLast= 4.44D-01 DXMaxT set to 1.33D+00 ITU= 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00542 0.00729 0.00821 0.01240 Eigenvalues --- 0.01318 0.01555 0.01975 0.02840 0.03067 Eigenvalues --- 0.03300 0.03575 0.04149 0.04372 0.04482 Eigenvalues --- 0.04923 0.04992 0.05022 0.05120 0.05432 Eigenvalues --- 0.05656 0.06519 0.07532 0.07702 0.07743 Eigenvalues --- 0.07918 0.08843 0.09113 0.09675 0.10603 Eigenvalues --- 0.11942 0.15426 0.15703 0.16009 0.19055 Eigenvalues --- 0.22247 0.23949 0.24196 0.24983 0.25013 Eigenvalues --- 0.25587 0.26156 0.26638 0.27651 0.28247 Eigenvalues --- 0.29199 0.29506 0.30604 0.35342 0.35499 Eigenvalues --- 0.35508 0.35597 0.35626 0.35648 0.35655 Eigenvalues --- 0.35711 0.35763 0.35791 0.44281 0.47036 Eigenvalues --- 0.57139 1.10236 1.10391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.04534878D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.31867 0.14786 0.58257 -0.04909 Iteration 1 RMS(Cart)= 0.02455167 RMS(Int)= 0.00039263 Iteration 2 RMS(Cart)= 0.00043960 RMS(Int)= 0.00011287 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93710 -0.00120 -0.00510 0.00677 0.00167 2.93877 R2 2.94459 0.00051 0.00182 -0.00320 -0.00132 2.94327 R3 2.04604 0.00016 0.00009 -0.00005 0.00005 2.04609 R4 2.04364 -0.00008 -0.00001 -0.00003 -0.00003 2.04361 R5 2.93412 -0.00091 -0.00198 0.00434 0.00233 2.93645 R6 2.04008 0.00010 0.00068 -0.00125 -0.00057 2.03951 R7 2.86642 0.00001 -0.00036 0.00119 0.00066 2.86708 R8 2.93496 -0.00048 -0.00272 0.00560 0.00292 2.93788 R9 2.93802 -0.00104 -0.00220 0.00212 -0.00003 2.93799 R10 2.04059 0.00004 0.00079 -0.00153 -0.00074 2.03985 R11 2.86594 0.00002 -0.00049 0.00077 0.00037 2.86630 R12 2.04761 -0.00004 0.00031 -0.00065 -0.00034 2.04726 R13 2.04345 0.00004 0.00006 -0.00003 0.00003 2.04347 R14 2.04367 -0.00012 -0.00003 -0.00006 -0.00009 2.04358 R15 2.90003 0.00015 0.00167 -0.00321 -0.00153 2.89850 R16 2.86690 -0.00035 -0.00112 0.00200 0.00090 2.86780 R17 2.04191 -0.00001 -0.00059 0.00109 0.00050 2.04242 R18 2.86382 -0.00006 -0.00167 0.00299 0.00128 2.86510 R19 2.02460 -0.00011 -0.00108 0.00194 0.00086 2.02545 R20 2.49657 -0.00160 -0.00445 0.00541 0.00085 2.49743 R21 2.02486 -0.00019 -0.00119 0.00206 0.00087 2.02573 R22 2.24780 0.00013 0.00016 -0.00025 -0.00009 2.24771 R23 2.61431 0.00044 0.00056 -0.00066 -0.00006 2.61425 R24 2.24735 0.00018 0.00012 -0.00014 -0.00003 2.24732 R25 2.61691 0.00005 0.00050 -0.00097 -0.00046 2.61645 A1 1.90575 0.00066 -0.00043 0.00019 -0.00036 1.90539 A2 1.92569 -0.00055 -0.00213 0.00342 0.00130 1.92699 A3 1.89582 -0.00050 -0.00434 0.00600 0.00172 1.89754 A4 1.93879 0.00024 0.00401 -0.00526 -0.00120 1.93759 A5 1.92370 -0.00007 0.00215 -0.00382 -0.00163 1.92207 A6 1.87352 0.00019 0.00053 -0.00030 0.00024 1.87376 A7 1.89828 -0.00032 -0.00399 0.00579 0.00177 1.90004 A8 1.93867 -0.00007 0.00266 -0.00646 -0.00375 1.93492 A9 1.87213 -0.00027 -0.00358 0.00225 -0.00144 1.87069 A10 1.91735 0.00017 -0.00083 0.00192 0.00114 1.91848 A11 1.86378 0.00026 0.00460 -0.00194 0.00266 1.86644 A12 1.97067 0.00021 0.00093 -0.00110 -0.00011 1.97056 A13 1.89671 -0.00014 -0.00284 0.00595 0.00298 1.89968 A14 1.93732 0.00013 0.00331 -0.00555 -0.00216 1.93517 A15 1.87695 0.00037 0.00671 -0.00640 0.00040 1.87735 A16 1.91686 -0.00011 -0.00145 0.00139 -0.00002 1.91684 A17 1.86250 -0.00048 -0.00688 0.00590 -0.00099 1.86151 A18 1.97055 0.00020 0.00064 -0.00068 -0.00002 1.97053 A19 1.90993 -0.00073 0.00135 -0.00180 -0.00052 1.90940 A20 1.93691 0.00037 0.00078 -0.00196 -0.00121 1.93570 A21 1.92349 0.00041 0.00378 -0.00561 -0.00175 1.92174 A22 1.92341 0.00006 -0.00461 0.00680 0.00224 1.92566 A23 1.89790 0.00002 0.00016 0.00005 0.00022 1.89812 A24 1.87158 -0.00012 -0.00156 0.00263 0.00106 1.87265 A25 1.91547 0.00003 -0.00043 0.00170 0.00131 1.91679 A26 1.91988 -0.00031 0.00203 -0.00322 -0.00126 1.91862 A27 1.94548 -0.00021 -0.00368 0.00426 0.00060 1.94608 A28 1.96012 0.00010 0.00230 -0.00373 -0.00140 1.95872 A29 1.89538 0.00019 0.00031 0.00063 0.00093 1.89631 A30 1.82631 0.00022 -0.00065 0.00040 -0.00024 1.82607 A31 1.91199 0.00040 -0.00154 0.00219 0.00063 1.91262 A32 1.91053 0.00001 -0.00209 0.00316 0.00105 1.91158 A33 1.94428 -0.00040 -0.00032 0.00160 0.00135 1.94562 A34 1.96812 -0.00030 0.00261 -0.00608 -0.00341 1.96471 A35 1.82845 0.00018 0.00122 -0.00101 0.00014 1.82858 A36 1.89979 0.00010 0.00028 -0.00007 0.00022 1.90000 A37 2.11273 -0.00022 -0.00424 0.00838 0.00423 2.11695 A38 2.00064 0.00038 0.00161 -0.00205 -0.00060 2.00004 A39 2.16886 -0.00014 0.00341 -0.00623 -0.00275 2.16611 A40 2.00124 0.00016 0.00111 -0.00229 -0.00090 2.00034 A41 2.11310 -0.00008 -0.00580 0.00890 0.00398 2.11708 A42 2.16874 -0.00007 0.00237 -0.00678 -0.00353 2.16521 A43 2.25259 0.00004 0.00039 -0.00078 -0.00038 2.25222 A44 1.90130 -0.00045 -0.00130 0.00235 0.00108 1.90238 A45 2.12876 0.00043 0.00091 -0.00116 -0.00023 2.12853 A46 2.25476 -0.00006 0.00082 -0.00151 -0.00066 2.25410 A47 1.90049 -0.00045 -0.00220 0.00316 0.00088 1.90138 A48 2.12762 0.00052 0.00095 -0.00091 0.00006 2.12769 A49 1.96749 0.00051 0.00198 -0.00322 -0.00123 1.96626 D1 -1.02206 -0.00027 0.00511 -0.02262 -0.01748 -1.03953 D2 -3.13429 -0.00023 0.00707 -0.02474 -0.01768 3.13121 D3 0.98770 -0.00026 0.00663 -0.02080 -0.01423 0.97347 D4 1.11350 0.00011 0.00845 -0.02685 -0.01837 1.09513 D5 -0.99874 0.00015 0.01041 -0.02897 -0.01858 -1.01731 D6 3.12326 0.00012 0.00996 -0.02503 -0.01512 3.10813 D7 -3.12047 -0.00027 0.00534 -0.02170 -0.01631 -3.13678 D8 1.05048 -0.00023 0.00730 -0.02382 -0.01652 1.03396 D9 -1.11071 -0.00026 0.00686 -0.01988 -0.01307 -1.12378 D10 -0.04293 0.00009 -0.00969 0.03820 0.02846 -0.01447 D11 2.08347 -0.00007 -0.01407 0.04425 0.03013 2.11360 D12 -2.12914 0.00027 -0.01309 0.04271 0.02958 -2.09956 D13 -2.17060 0.00019 -0.00934 0.03721 0.02785 -2.14275 D14 -0.04421 0.00002 -0.01372 0.04326 0.02953 -0.01468 D15 2.02637 0.00037 -0.01274 0.04171 0.02898 2.05535 D16 2.03827 -0.00016 -0.01398 0.04336 0.02936 2.06763 D17 -2.11852 -0.00032 -0.01836 0.04941 0.03103 -2.08749 D18 -0.04794 0.00002 -0.01738 0.04787 0.03048 -0.01746 D19 -3.04049 -0.00004 0.01311 -0.02972 -0.01667 -3.05715 D20 1.07771 0.00003 0.00911 -0.02399 -0.01494 1.06276 D21 -0.93997 0.00008 0.01084 -0.02504 -0.01423 -0.95421 D22 -0.91521 -0.00022 0.01335 -0.03280 -0.01946 -0.93467 D23 -3.08020 -0.00015 0.00935 -0.02707 -0.01773 -3.09794 D24 1.18530 -0.00010 0.01108 -0.02812 -0.01702 1.16828 D25 1.22753 0.00029 0.01690 -0.03421 -0.01725 1.21028 D26 -0.93746 0.00036 0.01289 -0.02848 -0.01553 -0.95299 D27 -2.95514 0.00041 0.01463 -0.02953 -0.01482 -2.96996 D28 -0.99845 -0.00037 -0.01281 -0.01300 -0.02576 -1.02422 D29 2.12820 -0.00025 -0.02040 -0.02493 -0.04534 2.08286 D30 1.03418 -0.00074 -0.01691 -0.00615 -0.02311 1.01107 D31 -2.12236 -0.00062 -0.02451 -0.01808 -0.04268 -2.16504 D32 -3.13994 -0.00024 -0.01425 -0.00574 -0.01997 3.12328 D33 -0.01329 -0.00011 -0.02184 -0.01766 -0.03954 -0.05283 D34 1.07743 -0.00009 0.00723 -0.02506 -0.01790 1.05953 D35 -1.05706 -0.00011 0.00837 -0.02585 -0.01750 -1.07456 D36 -3.10386 -0.00001 0.01277 -0.03295 -0.02021 -3.12406 D37 -3.09598 -0.00024 0.00565 -0.02294 -0.01734 -3.11332 D38 1.05271 -0.00026 0.00678 -0.02372 -0.01694 1.03577 D39 -0.99409 -0.00016 0.01119 -0.03082 -0.01965 -1.01373 D40 -0.93255 0.00035 0.01327 -0.03166 -0.01846 -0.95101 D41 -3.06704 0.00032 0.01441 -0.03245 -0.01807 -3.08511 D42 1.16935 0.00043 0.01881 -0.03954 -0.02077 1.14858 D43 -1.03181 -0.00027 0.00708 -0.02183 -0.01470 -1.04651 D44 3.08497 -0.00017 0.00622 -0.01779 -0.01154 3.07343 D45 0.98299 -0.00005 0.00746 -0.02082 -0.01337 0.96962 D46 3.12905 -0.00028 0.00569 -0.01962 -0.01391 3.11513 D47 0.96264 -0.00018 0.00483 -0.01558 -0.01075 0.95189 D48 -1.13934 -0.00005 0.00607 -0.01861 -0.01258 -1.15192 D49 0.98753 -0.00016 0.00996 -0.02328 -0.01327 0.97426 D50 -1.17888 -0.00006 0.00909 -0.01923 -0.01011 -1.18898 D51 3.00233 0.00007 0.01033 -0.02226 -0.01194 2.99040 D52 -2.06034 -0.00111 -0.04924 -0.00473 -0.05410 -2.11444 D53 1.03603 -0.00068 -0.01886 -0.00273 -0.02160 1.01443 D54 2.19031 -0.00089 -0.04571 -0.01143 -0.05725 2.13306 D55 -0.99651 -0.00046 -0.01533 -0.00944 -0.02475 -1.02126 D56 0.08277 -0.00055 -0.03975 -0.01670 -0.05655 0.02622 D57 -3.10405 -0.00012 -0.00937 -0.01471 -0.02405 -3.12811 D58 -0.03886 -0.00009 -0.01203 0.03778 0.02579 -0.01307 D59 2.09350 0.00001 -0.01403 0.03925 0.02525 2.11875 D60 -2.12629 0.00007 -0.01155 0.03536 0.02381 -2.10248 D61 -2.17771 0.00003 -0.01455 0.04049 0.02598 -2.15174 D62 -0.04536 0.00013 -0.01655 0.04196 0.02544 -0.01992 D63 2.01804 0.00020 -0.01407 0.03807 0.02400 2.04204 D64 2.05279 -0.00037 -0.01571 0.04140 0.02572 2.07851 D65 -2.09804 -0.00027 -0.01771 0.04287 0.02518 -2.07286 D66 -0.03464 -0.00021 -0.01523 0.03898 0.02374 -0.01090 D67 -1.00669 -0.00062 0.00620 -0.04198 -0.03583 -1.04252 D68 2.09990 0.00003 0.01593 -0.02874 -0.01286 2.08704 D69 1.10559 -0.00059 0.00356 -0.03676 -0.03320 1.07240 D70 -2.07100 0.00006 0.01329 -0.02352 -0.01022 -2.08122 D71 -3.08111 -0.00026 0.00605 -0.04058 -0.03449 -3.11560 D72 0.02548 0.00038 0.01578 -0.02734 -0.01152 0.01396 D73 1.08285 -0.00005 0.01349 -0.00946 0.00404 1.08689 D74 -2.03207 -0.00044 0.01132 -0.04180 -0.03047 -2.06254 D75 -3.13467 0.00033 0.01221 -0.00663 0.00556 -3.12911 D76 0.03359 -0.00006 0.01004 -0.03898 -0.02895 0.00465 D77 -1.02543 0.00012 0.01611 -0.01436 0.00174 -1.02369 D78 2.14283 -0.00026 0.01394 -0.04671 -0.03277 2.11006 D79 -0.03663 0.00104 0.01809 0.02075 0.03881 0.00218 D80 3.12045 0.00091 0.02594 0.03296 0.05892 -3.10381 D81 3.05808 0.00148 0.04949 0.02326 0.07256 3.13064 D82 -0.06803 0.00135 0.05734 0.03546 0.09267 0.02464 D83 -0.00474 -0.00045 -0.01023 0.00312 -0.00711 -0.01185 D84 3.10482 0.00014 -0.00132 0.01524 0.01391 3.11873 D85 -0.01884 0.00032 -0.00011 0.02338 0.02327 0.00443 D86 -3.13609 -0.00003 -0.00209 -0.00614 -0.00824 3.13886 Item Value Threshold Converged? Maximum Force 0.001598 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.133787 0.001800 NO RMS Displacement 0.024546 0.001200 NO Predicted change in Energy=-3.329880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008938 -0.855400 1.288050 2 6 0 1.065486 -1.222395 -0.222096 3 6 0 0.887453 1.344382 0.024068 4 6 0 0.888923 0.690555 1.434553 5 1 0 0.177519 -1.356581 1.767519 6 1 0 1.914633 -1.205128 1.764392 7 1 0 -0.010921 0.959000 1.974828 8 1 0 1.728384 1.077049 1.996039 9 6 0 -0.231507 -0.715078 -0.911340 10 1 0 -0.247797 -1.036183 -1.943857 11 6 0 -0.333430 0.809369 -0.776149 12 1 0 -0.384507 1.308223 -1.733575 13 1 0 0.833477 2.419889 0.098683 14 1 0 1.159421 -2.289302 -0.355105 15 6 0 2.128561 0.864728 -0.704089 16 1 0 2.862805 1.555827 -1.067507 17 6 0 2.220429 -0.447758 -0.828664 18 1 0 3.049036 -0.950804 -1.286347 19 6 0 -1.473377 -1.245097 -0.218616 20 6 0 -1.632345 1.045315 -0.030598 21 8 0 -1.813825 -2.372230 -0.049996 22 8 0 -2.136324 2.072690 0.293101 23 8 0 -2.220193 -0.177342 0.246107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555128 0.000000 3 C 2.539970 2.584692 0.000000 4 C 1.557511 2.536737 1.554657 0.000000 5 H 1.082742 2.182902 3.292237 2.192652 0.000000 6 H 1.081432 2.160435 3.253279 2.180479 1.743707 7 H 2.191763 3.277745 2.181985 1.083365 2.332467 8 H 2.180185 3.262973 2.160393 1.081360 2.894815 9 C 2.528974 1.553905 2.523575 2.955398 2.784801 10 H 3.472361 2.173442 3.290685 3.960733 3.749382 11 C 2.972259 2.528242 1.554716 2.528926 3.379742 12 H 3.969027 3.284977 2.169908 3.469895 4.435619 13 H 3.488968 3.663735 1.079442 2.185914 4.180552 14 H 2.186019 1.079262 3.663523 3.486486 2.517863 15 C 2.860247 2.391344 1.516783 2.478069 3.853521 16 H 3.847011 3.415200 2.266774 3.302304 4.871371 17 C 2.472724 1.517195 2.390762 2.861960 3.426311 18 H 3.286125 2.267346 3.414309 3.842322 4.211456 19 C 2.929812 2.538967 3.512523 3.472777 2.585077 20 C 3.511115 3.529514 2.538072 2.937569 3.503989 21 O 3.472626 3.105185 4.595171 4.346192 2.881034 22 O 4.410930 4.623267 3.121864 3.516436 4.391773 23 O 3.460159 3.479517 3.467335 3.439804 3.074789 6 7 8 9 10 6 H 0.000000 7 H 2.904392 0.000000 8 H 2.301451 1.743435 0.000000 9 C 3.464911 3.343824 3.937732 0.000000 10 H 4.296016 4.403744 4.888130 1.081418 0.000000 11 C 3.945419 2.773856 3.465220 1.533820 2.185621 12 H 4.882494 3.743498 4.292757 2.189344 2.357784 13 H 4.133307 2.523316 2.490790 3.461553 4.157590 14 H 2.497608 4.165304 4.145348 2.173077 2.464692 15 C 3.228539 3.429704 2.737866 2.847571 3.285965 16 H 4.067131 4.227329 3.301735 3.841376 4.142747 17 C 2.718650 3.849345 3.247474 2.467851 2.771650 18 H 3.264744 4.862710 4.078034 3.310311 3.362844 19 C 3.925880 3.436280 4.533027 1.517573 2.126534 20 C 4.568100 2.580349 3.924635 2.415995 3.148041 21 O 4.307614 4.295052 5.350797 2.447815 2.797172 22 O 5.414705 2.930162 4.339039 3.584780 4.270316 23 O 4.523088 3.026654 4.497446 2.362989 3.069836 11 12 13 14 15 11 C 0.000000 12 H 1.080800 0.000000 13 H 2.172735 2.465047 0.000000 14 H 3.465205 4.150432 4.742219 0.000000 15 C 2.463667 2.751734 2.177202 3.317970 0.000000 16 H 3.295150 3.324153 2.494950 4.265449 1.071824 17 C 2.846985 3.269255 3.317681 2.177449 1.321581 18 H 3.847023 4.134300 4.264807 2.495883 2.117181 19 C 2.414778 3.162306 4.342163 2.835599 4.202499 20 C 1.516145 2.127521 2.826030 4.361070 3.824998 21 O 3.583496 4.292216 5.476744 2.990010 5.142775 22 O 2.447386 2.785800 2.996342 5.505368 4.543435 23 O 2.361881 3.081523 4.011514 4.030338 4.571700 16 17 18 19 20 16 H 0.000000 17 C 2.117557 0.000000 18 H 2.523048 1.071969 0.000000 19 C 5.231469 3.827808 4.656058 0.000000 20 C 4.641355 4.208330 5.241824 2.303608 0.000000 21 O 6.191594 4.537083 5.215019 1.189439 3.422415 22 O 5.206697 5.156773 6.206780 3.421851 1.189233 23 O 5.528683 4.576831 5.541790 1.383403 1.384566 21 22 23 21 O 0.000000 22 O 4.469791 0.000000 23 O 2.251743 2.252084 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 -1.013882 0.798435 1.406949 2 6 0 -1.119770 1.280281 -0.067852 3 6 0 -1.081347 -1.303629 -0.017209 4 6 0 -0.978072 -0.758411 1.435041 5 1 0 -0.132839 1.215665 1.878132 6 1 0 -1.874069 1.160780 1.953097 7 1 0 -0.071121 -1.115798 1.907686 8 1 0 -1.811429 -1.139129 2.009419 9 6 0 0.111339 0.755458 -0.857503 10 1 0 0.097859 1.151758 -1.863600 11 6 0 0.129838 -0.778129 -0.838197 12 1 0 0.106442 -1.205779 -1.830516 13 1 0 -1.087154 -2.383038 -0.023351 14 1 0 -1.157062 2.357712 -0.118448 15 6 0 -2.325036 -0.703055 -0.644250 16 1 0 -3.114869 -1.323440 -1.018539 17 6 0 -2.345453 0.618140 -0.668810 18 1 0 -3.163711 1.198987 -1.045889 19 6 0 1.413395 1.162791 -0.192855 20 6 0 1.446295 -1.140542 -0.179188 21 8 0 1.826981 2.253624 0.039082 22 8 0 1.903760 -2.215506 0.043192 23 8 0 2.117273 0.023663 0.154632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2790050 0.9251051 0.6844854 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 837.6436080329 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.006826 0.001189 0.007478 Ang= -1.17 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) = -605.718583819 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 -0.000552749 0.000475855 -0.001256416 2 6 0.000748271 -0.000712228 0.001045546 3 6 -0.000194019 0.000800063 0.000062975 4 6 -0.000333835 -0.000154487 -0.000698063 5 1 -0.000320695 -0.000621870 -0.000415505 6 1 -0.000043550 -0.000597653 -0.000573647 7 1 -0.000138056 0.000627416 -0.000393232 8 1 -0.000079601 0.000699158 -0.000397511 9 6 0.000078126 -0.000185410 0.000642386 10 1 0.000358839 -0.000618404 0.000497700 11 6 0.001867854 0.000270110 0.002346962 12 1 -0.000350558 0.000271556 0.000329134 13 1 -0.000147978 0.000354453 -0.000084525 14 1 -0.000198877 -0.000390878 -0.000234440 15 6 0.000007951 -0.002996218 -0.000423609 16 1 -0.000330613 0.000014631 0.000734069 17 6 0.000196555 0.002893971 0.001120160 18 1 -0.001243886 -0.000164879 -0.000759916 19 6 0.000028311 -0.001169727 -0.000693664 20 6 -0.002290183 0.000768119 -0.003218635 21 8 0.000340912 -0.000175678 0.000286713 22 8 0.000967203 0.000265063 0.001441591 23 8 0.001630579 0.000347038 0.000641927 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218635 RMS 0.000972894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001923484 RMS 0.000486281 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.60D-04 DEPred=-3.33D-04 R= 4.81D-01 Trust test= 4.81D-01 RLast= 2.60D-01 DXMaxT set to 1.33D+00 ITU= 0 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00548 0.00761 0.01025 0.01254 Eigenvalues --- 0.01498 0.01786 0.01979 0.02869 0.03073 Eigenvalues --- 0.03530 0.03804 0.04150 0.04429 0.04556 Eigenvalues --- 0.04941 0.04999 0.05025 0.05356 0.05434 Eigenvalues --- 0.05645 0.06617 0.07526 0.07718 0.07919 Eigenvalues --- 0.08102 0.08852 0.09668 0.09854 0.10608 Eigenvalues --- 0.12229 0.15654 0.15781 0.16010 0.19063 Eigenvalues --- 0.22413 0.23957 0.24182 0.24994 0.25016 Eigenvalues --- 0.25710 0.26152 0.26664 0.27917 0.28241 Eigenvalues --- 0.29438 0.30317 0.33641 0.35482 0.35497 Eigenvalues --- 0.35516 0.35596 0.35633 0.35646 0.35672 Eigenvalues --- 0.35743 0.35786 0.36730 0.44447 0.47053 Eigenvalues --- 0.57895 1.10239 1.10405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.54029808D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43254 0.21184 0.07440 0.29759 -0.01638 Iteration 1 RMS(Cart)= 0.00699462 RMS(Int)= 0.00010417 Iteration 2 RMS(Cart)= 0.00006107 RMS(Int)= 0.00007854 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93877 -0.00192 -0.00368 0.00063 -0.00305 2.93571 R2 2.94327 0.00102 0.00157 0.00014 0.00175 2.94502 R3 2.04609 0.00035 0.00002 0.00042 0.00044 2.04652 R4 2.04361 -0.00010 0.00003 -0.00013 -0.00010 2.04351 R5 2.93645 -0.00165 -0.00220 0.00053 -0.00166 2.93479 R6 2.03951 0.00040 0.00066 -0.00031 0.00035 2.03986 R7 2.86708 -0.00029 -0.00051 0.00008 -0.00054 2.86655 R8 2.93788 -0.00157 -0.00315 0.00129 -0.00183 2.93604 R9 2.93799 -0.00164 -0.00097 -0.00116 -0.00209 2.93590 R10 2.03985 0.00035 0.00081 -0.00055 0.00026 2.04011 R11 2.86630 -0.00014 -0.00041 -0.00016 -0.00055 2.86575 R12 2.04726 0.00007 0.00035 -0.00033 0.00003 2.04729 R13 2.04347 -0.00002 0.00003 -0.00001 0.00002 2.04349 R14 2.04358 -0.00030 0.00003 -0.00040 -0.00037 2.04321 R15 2.89850 0.00091 0.00175 0.00016 0.00210 2.90060 R16 2.86780 -0.00072 -0.00107 0.00022 -0.00087 2.86693 R17 2.04242 -0.00015 -0.00060 0.00049 -0.00011 2.04230 R18 2.86510 -0.00041 -0.00158 0.00119 -0.00031 2.86479 R19 2.02545 -0.00047 -0.00103 0.00068 -0.00034 2.02511 R20 2.49743 -0.00169 -0.00279 0.00076 -0.00214 2.49529 R21 2.02573 -0.00056 -0.00110 0.00061 -0.00048 2.02525 R22 2.24771 0.00011 0.00013 -0.00009 0.00004 2.24775 R23 2.61425 0.00057 0.00033 0.00022 0.00043 2.61469 R24 2.24732 0.00021 0.00008 0.00001 0.00009 2.24741 R25 2.61645 0.00022 0.00052 -0.00043 0.00003 2.61648 A1 1.90539 0.00013 -0.00001 0.00087 0.00099 1.90638 A2 1.92699 -0.00046 -0.00183 -0.00100 -0.00286 1.92413 A3 1.89754 -0.00050 -0.00324 0.00063 -0.00266 1.89488 A4 1.93759 0.00052 0.00279 -0.00102 0.00174 1.93933 A5 1.92207 0.00024 0.00201 0.00036 0.00233 1.92440 A6 1.87376 0.00005 0.00014 0.00018 0.00035 1.87412 A7 1.90004 -0.00056 -0.00303 -0.00132 -0.00433 1.89572 A8 1.93492 0.00025 0.00334 -0.00251 0.00083 1.93575 A9 1.87069 0.00023 -0.00091 0.00229 0.00137 1.87206 A10 1.91848 -0.00005 -0.00098 0.00107 0.00004 1.91853 A11 1.86644 -0.00018 0.00075 -0.00072 0.00008 1.86652 A12 1.97056 0.00028 0.00057 0.00119 0.00174 1.97230 A13 1.89968 -0.00053 -0.00315 0.00069 -0.00248 1.89720 A14 1.93517 0.00011 0.00282 -0.00195 0.00089 1.93606 A15 1.87735 0.00004 0.00349 -0.00179 0.00175 1.87910 A16 1.91684 0.00013 -0.00067 0.00143 0.00072 1.91756 A17 1.86151 -0.00009 -0.00321 0.00052 -0.00260 1.85891 A18 1.97053 0.00030 0.00034 0.00114 0.00145 1.97199 A19 1.90940 -0.00003 0.00101 -0.00058 0.00061 1.91001 A20 1.93570 0.00059 0.00110 0.00055 0.00162 1.93733 A21 1.92174 0.00028 0.00292 -0.00044 0.00242 1.92416 A22 1.92566 -0.00047 -0.00369 0.00113 -0.00263 1.92302 A23 1.89812 -0.00039 0.00001 -0.00217 -0.00218 1.89593 A24 1.87265 0.00000 -0.00143 0.00149 0.00008 1.87273 A25 1.91679 -0.00026 -0.00093 -0.00018 -0.00109 1.91570 A26 1.91862 0.00011 0.00175 -0.00167 0.00021 1.91883 A27 1.94608 -0.00048 -0.00219 -0.00125 -0.00361 1.94247 A28 1.95872 0.00013 0.00191 0.00119 0.00304 1.96176 A29 1.89631 0.00017 -0.00036 0.00156 0.00120 1.89751 A30 1.82607 0.00035 -0.00022 0.00040 0.00027 1.82634 A31 1.91262 0.00001 -0.00123 0.00221 0.00112 1.91374 A32 1.91158 0.00000 -0.00166 0.00153 -0.00016 1.91142 A33 1.94562 -0.00009 -0.00085 0.00061 -0.00041 1.94522 A34 1.96471 0.00003 0.00326 -0.00220 0.00100 1.96570 A35 1.82858 0.00020 0.00054 -0.00049 0.00016 1.82874 A36 1.90000 -0.00015 0.00004 -0.00178 -0.00172 1.89828 A37 2.11695 -0.00065 -0.00467 0.00301 -0.00167 2.11528 A38 2.00004 0.00040 0.00116 -0.00001 0.00126 2.00131 A39 2.16611 0.00025 0.00332 -0.00313 0.00017 2.16628 A40 2.00034 0.00037 0.00105 0.00008 0.00142 2.00175 A41 2.11708 -0.00072 -0.00524 0.00350 -0.00142 2.11566 A42 2.16521 0.00036 0.00323 -0.00302 0.00053 2.16574 A43 2.25222 0.00018 0.00040 -0.00041 0.00000 2.25221 A44 1.90238 -0.00081 -0.00126 0.00006 -0.00107 1.90131 A45 2.12853 0.00063 0.00060 0.00031 0.00091 2.12944 A46 2.25410 0.00008 0.00079 -0.00091 -0.00035 2.25375 A47 1.90138 -0.00077 -0.00163 0.00030 -0.00120 1.90018 A48 2.12769 0.00070 0.00046 0.00078 0.00101 2.12869 A49 1.96626 0.00103 0.00170 0.00004 0.00183 1.96809 D1 -1.03953 -0.00026 0.01276 -0.01805 -0.00533 -1.04486 D2 3.13121 0.00001 0.01386 -0.01694 -0.00310 3.12811 D3 0.97347 -0.00064 0.01165 -0.01836 -0.00670 0.96677 D4 1.09513 0.00017 0.01505 -0.01940 -0.00436 1.09077 D5 -1.01731 0.00045 0.01615 -0.01829 -0.00213 -1.01944 D6 3.10813 -0.00021 0.01394 -0.01971 -0.00573 3.10241 D7 -3.13678 -0.00033 0.01227 -0.01938 -0.00715 3.13926 D8 1.03396 -0.00006 0.01336 -0.01827 -0.00492 1.02904 D9 -1.12378 -0.00071 0.01116 -0.01969 -0.00852 -1.13229 D10 -0.01447 0.00007 -0.02149 0.02761 0.00614 -0.00834 D11 2.11360 -0.00015 -0.02473 0.02899 0.00430 2.11790 D12 -2.09956 0.00039 -0.02395 0.03090 0.00696 -2.09260 D13 -2.14275 0.00022 -0.02101 0.02894 0.00793 -2.13482 D14 -0.01468 0.00000 -0.02424 0.03033 0.00609 -0.00859 D15 2.05535 0.00054 -0.02346 0.03223 0.00875 2.06410 D16 2.06763 -0.00032 -0.02425 0.02913 0.00489 2.07252 D17 -2.08749 -0.00054 -0.02749 0.03051 0.00306 -2.08443 D18 -0.01746 0.00001 -0.02671 0.03242 0.00572 -0.01174 D19 -3.05715 0.00031 0.01629 -0.01265 0.00369 -3.05346 D20 1.06276 0.00025 0.01331 -0.01290 0.00046 1.06322 D21 -0.95421 0.00004 0.01381 -0.01162 0.00213 -0.95208 D22 -0.93467 0.00023 0.01788 -0.01592 0.00200 -0.93267 D23 -3.09794 0.00016 0.01490 -0.01617 -0.00123 -3.09917 D24 1.16828 -0.00005 0.01540 -0.01490 0.00044 1.16871 D25 1.21028 0.00043 0.01848 -0.01429 0.00421 1.21449 D26 -0.95299 0.00036 0.01550 -0.01454 0.00098 -0.95201 D27 -2.96996 0.00015 0.01600 -0.01326 0.00264 -2.96732 D28 -1.02422 0.00056 0.00811 -0.01034 -0.00225 -1.02647 D29 2.08286 0.00083 0.01670 0.00670 0.02344 2.10630 D30 1.01107 -0.00007 0.00452 -0.01110 -0.00654 1.00452 D31 -2.16504 0.00019 0.01311 0.00595 0.01914 -2.14590 D32 3.12328 -0.00009 0.00417 -0.00953 -0.00537 3.11791 D33 -0.05283 0.00018 0.01276 0.00751 0.02032 -0.03251 D34 1.05953 0.00019 0.01414 -0.01801 -0.00377 1.05577 D35 -1.07456 -0.00023 0.01450 -0.01904 -0.00448 -1.07904 D36 -3.12406 0.00028 0.01833 -0.02020 -0.00179 -3.12585 D37 -3.11332 0.00007 0.01303 -0.01701 -0.00393 -3.11725 D38 1.03577 -0.00035 0.01339 -0.01804 -0.00464 1.03112 D39 -1.01373 0.00016 0.01721 -0.01920 -0.00195 -1.01568 D40 -0.95101 0.00054 0.01770 -0.01803 -0.00037 -0.95138 D41 -3.08511 0.00013 0.01806 -0.01907 -0.00108 -3.08619 D42 1.14858 0.00063 0.02189 -0.02023 0.00161 1.15019 D43 -1.04651 -0.00023 0.01215 -0.01314 -0.00101 -1.04752 D44 3.07343 -0.00027 0.00999 -0.01287 -0.00290 3.07053 D45 0.96962 -0.00002 0.01158 -0.01205 -0.00037 0.96925 D46 3.11513 -0.00011 0.01108 -0.01207 -0.00099 3.11415 D47 0.95189 -0.00015 0.00892 -0.01180 -0.00288 0.94901 D48 -1.15192 0.00009 0.01051 -0.01098 -0.00035 -1.15227 D49 0.97426 -0.00049 0.01301 -0.01461 -0.00155 0.97271 D50 -1.18898 -0.00053 0.01085 -0.01434 -0.00344 -1.19243 D51 2.99040 -0.00029 0.01244 -0.01352 -0.00092 2.98948 D52 -2.11444 -0.00029 0.00369 0.00104 0.00480 -2.10963 D53 1.01443 -0.00026 0.00232 -0.01066 -0.00828 1.00615 D54 2.13306 0.00035 0.00728 0.00086 0.00813 2.14119 D55 -1.02126 0.00038 0.00591 -0.01085 -0.00496 -1.02622 D56 0.02622 0.00008 0.01002 -0.00194 0.00811 0.03433 D57 -3.12811 0.00010 0.00865 -0.01365 -0.00497 -3.13308 D58 -0.01307 0.00001 -0.02110 0.02285 0.00180 -0.01126 D59 2.11875 0.00004 -0.02188 0.02488 0.00308 2.12183 D60 -2.10248 0.00000 -0.01978 0.02129 0.00162 -2.10085 D61 -2.15174 0.00017 -0.02251 0.02346 0.00095 -2.15079 D62 -0.01992 0.00020 -0.02329 0.02549 0.00222 -0.01770 D63 2.04204 0.00016 -0.02118 0.02190 0.00077 2.04281 D64 2.07851 -0.00030 -0.02292 0.02075 -0.00219 2.07632 D65 -2.07286 -0.00028 -0.02370 0.02278 -0.00092 -2.07377 D66 -0.01090 -0.00032 -0.02160 0.01919 -0.00237 -0.01327 D67 -1.04252 0.00046 0.02372 -0.02042 0.00339 -1.03913 D68 2.08704 0.00006 0.01579 -0.02310 -0.00718 2.07986 D69 1.07240 -0.00006 0.02095 -0.02040 0.00054 1.07294 D70 -2.08122 -0.00046 0.01302 -0.02308 -0.01003 -2.09125 D71 -3.11560 0.00037 0.02288 -0.01802 0.00483 -3.11077 D72 0.01396 -0.00003 0.01496 -0.02070 -0.00574 0.00823 D73 1.08689 -0.00089 0.00500 -0.04039 -0.03548 1.05141 D74 -2.06254 0.00047 0.02337 -0.01472 0.00853 -2.05400 D75 -3.12911 -0.00080 0.00343 -0.03774 -0.03426 3.11981 D76 0.00465 0.00056 0.02179 -0.01207 0.00975 0.01440 D77 -1.02369 -0.00073 0.00758 -0.04150 -0.03388 -1.05757 D78 2.11006 0.00062 0.02594 -0.01583 0.01013 2.12020 D79 0.00218 -0.00023 -0.01271 0.02118 0.00850 0.01068 D80 -3.10381 -0.00048 -0.02152 0.00345 -0.01798 -3.12179 D81 3.13064 -0.00021 -0.01420 0.00915 -0.00503 3.12560 D82 0.02464 -0.00046 -0.02301 -0.00858 -0.03151 -0.00687 D83 -0.01185 0.00040 -0.00142 0.01408 0.01272 0.00086 D84 3.11873 0.00003 -0.00867 0.01163 0.00303 3.12176 D85 0.00443 -0.00061 -0.01327 -0.00101 -0.01432 -0.00989 D86 3.13886 0.00062 0.00350 0.02243 0.02591 -3.11841 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.045392 0.001800 NO RMS Displacement 0.007003 0.001200 NO Predicted change in Energy=-1.324351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000225 -0.854346 1.286187 2 6 0 1.066607 -1.222924 -0.221509 3 6 0 0.887111 1.346377 0.022044 4 6 0 0.884780 0.692985 1.431659 5 1 0 0.163043 -1.354064 1.757612 6 1 0 1.901092 -1.209530 1.767496 7 1 0 -0.015449 0.966363 1.968838 8 1 0 1.724200 1.079730 1.993051 9 6 0 -0.228288 -0.716298 -0.913216 10 1 0 -0.242608 -1.040457 -1.944602 11 6 0 -0.331490 0.809180 -0.778043 12 1 0 -0.383776 1.308796 -1.734940 13 1 0 0.832435 2.422062 0.095528 14 1 0 1.160700 -2.290137 -0.353438 15 6 0 2.126990 0.864805 -0.706332 16 1 0 2.863779 1.555621 -1.064567 17 6 0 2.222328 -0.446919 -0.824123 18 1 0 3.043338 -0.949600 -1.295106 19 6 0 -1.468007 -1.247575 -0.218617 20 6 0 -1.630908 1.044410 -0.033478 21 8 0 -1.804651 -2.375190 -0.045491 22 8 0 -2.119937 2.070236 0.317121 23 8 0 -2.210673 -0.179795 0.253325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553513 0.000000 3 C 2.540479 2.587053 0.000000 4 C 1.558436 2.537072 1.553686 0.000000 5 H 1.082974 2.179575 3.290722 2.194894 0.000000 6 H 1.081377 2.157008 3.256903 2.182943 1.744076 7 H 2.193761 3.280464 2.179227 1.083379 2.336848 8 H 2.182761 3.261736 2.157936 1.081369 2.901034 9 C 2.523029 1.553024 2.524570 2.953547 2.773664 10 H 3.466593 2.171725 3.292558 3.959162 3.737551 11 C 2.966788 2.528607 1.553612 2.524994 3.369530 12 H 3.965079 3.286897 2.168769 3.466382 4.425805 13 H 3.490081 3.666234 1.079577 2.185793 4.179681 14 H 2.185319 1.079445 3.666070 3.487366 2.515568 15 C 2.862728 2.391250 1.516490 2.478631 3.853763 16 H 3.847963 3.414804 2.265331 3.300261 4.870825 17 C 2.472436 1.516911 2.390547 2.859540 3.424751 18 H 3.293396 2.266005 3.414045 3.846129 4.216489 19 C 2.917401 2.534736 3.511849 3.467678 2.564594 20 C 3.502806 3.528845 2.536668 2.932373 3.489834 21 O 3.457406 3.098842 4.593496 4.339205 2.857568 22 O 4.384938 4.614010 3.106989 3.488171 4.360372 23 O 3.439722 3.471909 3.461063 3.425207 3.045704 6 7 8 9 10 6 H 0.000000 7 H 2.906575 0.000000 8 H 2.307137 1.743507 0.000000 9 C 3.458866 3.344082 3.935012 0.000000 10 H 4.289954 4.403855 4.885554 1.081221 0.000000 11 C 3.942002 2.769466 3.460928 1.534929 2.188588 12 H 4.881562 3.737766 4.288817 2.190984 2.362812 13 H 4.138353 2.519376 2.489516 3.462947 4.160155 14 H 2.492840 4.169063 4.144822 2.172466 2.462270 15 C 3.236313 3.428833 2.737718 2.844297 3.283037 16 H 4.073501 4.223592 3.297596 3.839974 4.142913 17 C 2.720525 3.847810 3.242724 2.466986 2.771944 18 H 3.278997 4.866253 4.082926 3.302091 3.350752 19 C 3.911127 3.434589 4.527473 1.517112 2.126858 20 C 4.560567 2.573921 3.919798 2.416894 3.150625 21 O 4.286981 4.292405 5.342744 2.447405 2.797876 22 O 5.387868 2.894058 4.308971 3.585644 4.279739 23 O 4.501075 3.012585 4.482887 2.361886 3.073256 11 12 13 14 15 11 C 0.000000 12 H 1.080741 0.000000 13 H 2.172380 2.463563 0.000000 14 H 3.465933 4.152863 4.744907 0.000000 15 C 2.460155 2.749384 2.178050 3.318420 0.000000 16 H 3.293784 3.325197 2.494574 4.265682 1.071643 17 C 2.846383 3.271682 3.317923 2.178544 1.320448 18 H 3.840589 4.127822 4.264980 2.495617 2.116226 19 C 2.415548 3.163831 4.342460 2.831114 4.198097 20 C 1.515980 2.126078 2.825353 4.360579 3.821882 21 O 3.584278 4.294750 5.476105 2.982510 5.137322 22 O 2.447078 2.793743 2.981507 5.497734 4.531767 23 O 2.360746 3.083286 4.006877 4.023414 4.563711 16 17 18 19 20 16 H 0.000000 17 C 2.116469 0.000000 18 H 2.522206 1.071714 0.000000 19 C 5.228567 3.824429 4.647564 0.000000 20 C 4.639686 4.206734 5.236062 2.305214 0.000000 21 O 6.187409 4.532224 5.205462 1.189460 3.424032 22 O 5.197242 5.147210 6.195005 3.423434 1.189281 23 O 5.522552 4.569874 5.531263 1.383632 1.384581 21 22 23 21 O 0.000000 22 O 4.471320 0.000000 23 O 2.252533 2.252764 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 -0.993417 0.795344 1.409679 2 6 0 -1.113814 1.284739 -0.059811 3 6 0 -1.083736 -1.301853 -0.021280 4 6 0 -0.968043 -0.762736 1.431273 5 1 0 -0.103421 1.206440 1.869831 6 1 0 -1.844313 1.163744 1.966124 7 1 0 -0.060375 -1.129875 1.895016 8 1 0 -1.800170 -1.142590 2.008016 9 6 0 0.109506 0.759088 -0.859225 10 1 0 0.091201 1.162046 -1.862385 11 6 0 0.123521 -0.775716 -0.845549 12 1 0 0.095155 -1.200646 -1.838842 13 1 0 -1.093010 -2.381333 -0.032359 14 1 0 -1.147357 2.362701 -0.105350 15 6 0 -2.326674 -0.692555 -0.640636 16 1 0 -3.122798 -1.308625 -1.008145 17 6 0 -2.345381 0.627697 -0.653578 18 1 0 -3.156294 1.213175 -1.038552 19 6 0 1.414148 1.160416 -0.197053 20 6 0 1.442100 -1.144627 -0.194821 21 8 0 1.829371 2.249213 0.041543 22 8 0 1.883101 -2.221778 0.049421 23 8 0 2.111543 0.017087 0.150620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784219 0.9296465 0.6865673 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 838.3092403807 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001282 -0.001616 0.001761 Ang= -0.31 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) = -605.718688281 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 -0.000075393 0.000403540 -0.000605346 2 6 0.000646964 -0.000108937 0.001059227 3 6 -0.000539406 0.000281069 -0.000094080 4 6 -0.000149239 -0.000149240 -0.000301643 5 1 -0.000015562 -0.000255181 -0.000098184 6 1 -0.000061743 -0.000219419 -0.000083949 7 1 0.000038320 0.000326247 -0.000224840 8 1 -0.000010546 0.000264089 -0.000161293 9 6 -0.000379393 0.000021638 -0.000202395 10 1 0.000219053 -0.000260901 0.000240351 11 6 0.000068902 0.000167110 -0.000248333 12 1 0.000078095 -0.000009523 -0.000066712 13 1 -0.000085587 0.000184963 -0.000086528 14 1 -0.000094232 -0.000208483 -0.000217924 15 6 0.001069371 -0.001561288 0.001560059 16 1 -0.000516395 0.000073857 -0.000027282 17 6 -0.000885457 0.001406168 -0.001345585 18 1 -0.000462772 -0.000186437 0.000180004 19 6 0.000485196 -0.000557325 0.000094167 20 6 0.001265025 -0.000125535 0.002352554 21 8 -0.000056312 0.000005642 -0.000086160 22 8 -0.000446755 0.000223831 -0.000751917 23 8 -0.000092135 0.000284117 -0.000884189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352554 RMS 0.000591563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860778 RMS 0.000226866 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 6 7 8 9 10 DE= -1.04D-04 DEPred=-1.32D-04 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 9.60D-02 DXNew= 2.2414D+00 2.8797D-01 Trust test= 7.89D-01 RLast= 9.60D-02 DXMaxT set to 1.33D+00 ITU= 1 0 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00548 0.00737 0.01206 0.01392 Eigenvalues --- 0.01747 0.01972 0.02536 0.02861 0.03138 Eigenvalues --- 0.03775 0.03903 0.04370 0.04441 0.04776 Eigenvalues --- 0.04936 0.04996 0.05141 0.05319 0.05499 Eigenvalues --- 0.05663 0.06614 0.07543 0.07787 0.07890 Eigenvalues --- 0.08106 0.08778 0.09260 0.09742 0.10637 Eigenvalues --- 0.12104 0.15682 0.16002 0.16088 0.19065 Eigenvalues --- 0.22312 0.23948 0.24145 0.24955 0.25025 Eigenvalues --- 0.25651 0.26132 0.26753 0.27900 0.28307 Eigenvalues --- 0.29436 0.29882 0.31467 0.35486 0.35496 Eigenvalues --- 0.35534 0.35591 0.35623 0.35647 0.35654 Eigenvalues --- 0.35740 0.35794 0.36006 0.44349 0.46994 Eigenvalues --- 0.57345 1.10239 1.10393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.57609497D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.51434 0.17012 0.08406 0.04404 0.18745 Iteration 1 RMS(Cart)= 0.00891919 RMS(Int)= 0.00006432 Iteration 2 RMS(Cart)= 0.00004738 RMS(Int)= 0.00005181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93571 -0.00061 -0.00091 -0.00028 -0.00120 2.93451 R2 2.94502 0.00032 -0.00006 0.00169 0.00166 2.94667 R3 2.04652 0.00009 -0.00020 0.00070 0.00050 2.04702 R4 2.04351 -0.00002 0.00009 -0.00022 -0.00013 2.04337 R5 2.93479 -0.00047 -0.00031 -0.00193 -0.00224 2.93255 R6 2.03986 0.00022 0.00020 0.00016 0.00036 2.04022 R7 2.86655 -0.00033 0.00002 -0.00114 -0.00120 2.86535 R8 2.93604 -0.00077 -0.00109 -0.00146 -0.00254 2.93351 R9 2.93590 -0.00074 0.00057 -0.00249 -0.00188 2.93402 R10 2.04011 0.00018 0.00033 -0.00018 0.00015 2.04026 R11 2.86575 -0.00013 0.00009 -0.00055 -0.00043 2.86532 R12 2.04729 -0.00006 0.00019 -0.00042 -0.00023 2.04706 R13 2.04349 0.00000 0.00002 -0.00002 0.00001 2.04350 R14 2.04321 -0.00015 0.00019 -0.00074 -0.00055 2.04266 R15 2.90060 0.00017 0.00006 0.00153 0.00168 2.90227 R16 2.86693 -0.00036 -0.00019 -0.00094 -0.00110 2.86583 R17 2.04230 0.00005 -0.00031 0.00057 0.00025 2.04256 R18 2.86479 -0.00020 -0.00078 0.00104 0.00025 2.86504 R19 2.02511 -0.00030 -0.00043 0.00019 -0.00024 2.02487 R20 2.49529 -0.00086 -0.00072 -0.00123 -0.00201 2.49327 R21 2.02525 -0.00035 -0.00041 0.00002 -0.00040 2.02485 R22 2.24775 0.00000 0.00006 -0.00009 -0.00003 2.24772 R23 2.61469 0.00025 0.00000 0.00048 0.00046 2.61515 R24 2.24741 0.00016 0.00000 0.00011 0.00012 2.24753 R25 2.61648 -0.00001 0.00029 -0.00041 -0.00016 2.61631 A1 1.90638 0.00001 -0.00051 0.00316 0.00276 1.90914 A2 1.92413 -0.00016 0.00029 -0.00373 -0.00347 1.92065 A3 1.89488 -0.00008 -0.00072 -0.00079 -0.00155 1.89333 A4 1.93933 0.00019 0.00094 -0.00033 0.00060 1.93992 A5 1.92440 0.00008 0.00004 0.00205 0.00205 1.92645 A6 1.87412 -0.00005 -0.00008 -0.00046 -0.00052 1.87360 A7 1.89572 -0.00010 0.00028 -0.00257 -0.00224 1.89348 A8 1.93575 0.00016 0.00137 -0.00066 0.00069 1.93644 A9 1.87206 0.00009 -0.00118 0.00627 0.00506 1.87713 A10 1.91853 -0.00009 -0.00048 0.00053 0.00003 1.91856 A11 1.86652 -0.00017 0.00044 -0.00603 -0.00557 1.86095 A12 1.97230 0.00009 -0.00045 0.00219 0.00174 1.97404 A13 1.89720 -0.00007 -0.00067 -0.00223 -0.00289 1.89431 A14 1.93606 0.00003 0.00113 -0.00063 0.00050 1.93656 A15 1.87910 -0.00009 0.00173 -0.00503 -0.00326 1.87584 A16 1.91756 0.00005 -0.00069 0.00167 0.00096 1.91852 A17 1.85891 -0.00007 -0.00111 0.00359 0.00248 1.86139 A18 1.97199 0.00015 -0.00049 0.00252 0.00202 1.97400 A19 1.91001 -0.00001 0.00035 -0.00169 -0.00121 1.90880 A20 1.93733 0.00029 -0.00013 0.00315 0.00299 1.94032 A21 1.92416 0.00011 0.00059 0.00139 0.00194 1.92609 A22 1.92302 -0.00022 -0.00102 -0.00043 -0.00149 1.92153 A23 1.89593 -0.00017 0.00114 -0.00435 -0.00324 1.89269 A24 1.87273 -0.00001 -0.00094 0.00184 0.00091 1.87364 A25 1.91570 -0.00006 0.00006 -0.00221 -0.00215 1.91355 A26 1.91883 -0.00010 0.00095 -0.00272 -0.00171 1.91712 A27 1.94247 -0.00004 0.00043 -0.00127 -0.00092 1.94155 A28 1.96176 0.00008 -0.00040 0.00335 0.00290 1.96466 A29 1.89751 -0.00004 -0.00076 0.00158 0.00082 1.89832 A30 1.82634 0.00017 -0.00032 0.00150 0.00124 1.82758 A31 1.91374 0.00014 -0.00139 0.00462 0.00332 1.91706 A32 1.91142 0.00002 -0.00091 0.00229 0.00134 1.91276 A33 1.94522 -0.00029 -0.00019 -0.00313 -0.00339 1.94183 A34 1.96570 -0.00014 0.00140 -0.00199 -0.00062 1.96509 A35 1.82874 0.00007 0.00027 -0.00114 -0.00085 1.82789 A36 1.89828 0.00019 0.00091 -0.00098 -0.00005 1.89823 A37 2.11528 -0.00042 -0.00206 0.00090 -0.00111 2.11417 A38 2.00131 0.00019 0.00009 0.00166 0.00178 2.00309 A39 2.16628 0.00024 0.00192 -0.00239 -0.00042 2.16587 A40 2.00175 0.00017 -0.00010 0.00098 0.00106 2.00282 A41 2.11566 -0.00049 -0.00245 0.00108 -0.00105 2.11461 A42 2.16574 0.00032 0.00165 -0.00205 -0.00007 2.16567 A43 2.25221 0.00017 0.00023 0.00026 0.00045 2.25267 A44 1.90131 -0.00032 -0.00021 -0.00124 -0.00137 1.89994 A45 2.12944 0.00015 -0.00007 0.00119 0.00109 2.13053 A46 2.25375 0.00006 0.00064 -0.00112 -0.00042 2.25333 A47 1.90018 -0.00026 -0.00040 -0.00006 -0.00038 1.89979 A48 2.12869 0.00022 -0.00019 0.00135 0.00122 2.12991 A49 1.96809 0.00034 0.00012 0.00135 0.00147 1.96957 D1 -1.04486 -0.00003 0.01016 -0.01638 -0.00625 -1.05111 D2 3.12811 0.00005 0.00972 -0.01497 -0.00526 3.12285 D3 0.96677 -0.00023 0.01021 -0.02146 -0.01127 0.95550 D4 1.09077 0.00012 0.01119 -0.01712 -0.00594 1.08483 D5 -1.01944 0.00019 0.01075 -0.01571 -0.00496 -1.02440 D6 3.10241 -0.00009 0.01124 -0.02221 -0.01096 3.09144 D7 3.13926 -0.00008 0.01084 -0.02027 -0.00944 3.12982 D8 1.02904 -0.00001 0.01040 -0.01885 -0.00845 1.02059 D9 -1.13229 -0.00029 0.01089 -0.02535 -0.01446 -1.14676 D10 -0.00834 -0.00003 -0.01576 0.02454 0.00878 0.00044 D11 2.11790 -0.00013 -0.01690 0.02493 0.00805 2.12594 D12 -2.09260 0.00011 -0.01776 0.03009 0.01233 -2.08027 D13 -2.13482 0.00004 -0.01640 0.02731 0.01089 -2.12393 D14 -0.00859 -0.00005 -0.01753 0.02770 0.01016 0.00157 D15 2.06410 0.00019 -0.01839 0.03286 0.01445 2.07855 D16 2.07252 -0.00008 -0.01694 0.02677 0.00984 2.08236 D17 -2.08443 -0.00017 -0.01807 0.02716 0.00911 -2.07533 D18 -0.01174 0.00007 -0.01893 0.03232 0.01339 0.00165 D19 -3.05346 0.00005 0.00791 -0.01383 -0.00589 -3.05936 D20 1.06322 0.00005 0.00773 -0.01470 -0.00693 1.05629 D21 -0.95208 -0.00007 0.00729 -0.01414 -0.00688 -0.95896 D22 -0.93267 0.00013 0.00948 -0.01594 -0.00644 -0.93911 D23 -3.09917 0.00014 0.00929 -0.01680 -0.00748 -3.10665 D24 1.16871 0.00001 0.00885 -0.01624 -0.00743 1.16128 D25 1.21449 0.00008 0.00892 -0.01675 -0.00781 1.20668 D26 -0.95201 0.00008 0.00874 -0.01762 -0.00885 -0.96086 D27 -2.96732 -0.00004 0.00830 -0.01706 -0.00880 -2.97611 D28 -1.02647 0.00049 0.00511 0.01047 0.01555 -1.01092 D29 2.10630 0.00021 -0.00091 0.01132 0.01040 2.11670 D30 1.00452 0.00033 0.00507 0.00759 0.01267 1.01719 D31 -2.14590 0.00005 -0.00095 0.00844 0.00751 -2.13838 D32 3.11791 0.00016 0.00450 0.00549 0.00998 3.12789 D33 -0.03251 -0.00012 -0.00151 0.00634 0.00483 -0.02768 D34 1.05577 0.00003 0.01032 -0.01633 -0.00597 1.04980 D35 -1.07904 -0.00018 0.01092 -0.01887 -0.00794 -1.08698 D36 -3.12585 0.00006 0.01196 -0.01829 -0.00630 -3.13215 D37 -3.11725 0.00006 0.00974 -0.01610 -0.00634 -3.12360 D38 1.03112 -0.00015 0.01033 -0.01864 -0.00831 1.02281 D39 -1.01568 0.00009 0.01137 -0.01806 -0.00667 -1.02235 D40 -0.95138 0.00020 0.01107 -0.01677 -0.00572 -0.95709 D41 -3.08619 0.00000 0.01167 -0.01931 -0.00768 -3.09387 D42 1.15019 0.00023 0.01271 -0.01873 -0.00604 1.14415 D43 -1.04752 -0.00003 0.00774 -0.01498 -0.00725 -1.05477 D44 3.07053 0.00004 0.00753 -0.01711 -0.00961 3.06092 D45 0.96925 -0.00002 0.00712 -0.01540 -0.00827 0.96098 D46 3.11415 -0.00005 0.00720 -0.01382 -0.00663 3.10752 D47 0.94901 0.00002 0.00698 -0.01596 -0.00899 0.94002 D48 -1.15227 -0.00004 0.00657 -0.01424 -0.00764 -1.15991 D49 0.97271 -0.00021 0.00886 -0.02008 -0.01119 0.96152 D50 -1.19243 -0.00014 0.00864 -0.02221 -0.01355 -1.20598 D51 2.98948 -0.00021 0.00824 -0.02050 -0.01221 2.97727 D52 -2.10963 -0.00018 -0.00436 -0.00040 -0.00474 -2.11437 D53 1.00615 0.00026 0.00416 0.00626 0.01046 1.01661 D54 2.14119 -0.00001 -0.00384 0.00284 -0.00104 2.14015 D55 -1.02622 0.00042 0.00467 0.00950 0.01416 -1.01206 D56 0.03433 -0.00011 -0.00198 -0.00314 -0.00512 0.02921 D57 -3.13308 0.00032 0.00654 0.00353 0.01008 -3.12299 D58 -0.01126 -0.00006 -0.01343 0.02348 0.01007 -0.00119 D59 2.12183 -0.00003 -0.01465 0.02837 0.01376 2.13558 D60 -2.10085 0.00017 -0.01265 0.02546 0.01285 -2.08800 D61 -2.15079 0.00003 -0.01392 0.02596 0.01205 -2.13874 D62 -0.01770 0.00006 -0.01513 0.03085 0.01574 -0.00196 D63 2.04281 0.00026 -0.01314 0.02794 0.01483 2.05764 D64 2.07632 -0.00007 -0.01262 0.02145 0.00882 2.08515 D65 -2.07377 -0.00004 -0.01383 0.02634 0.01251 -2.06126 D66 -0.01327 0.00016 -0.01184 0.02343 0.01161 -0.00166 D67 -1.03913 -0.00009 0.01199 -0.03018 -0.01814 -1.05727 D68 2.07986 0.00000 0.01332 -0.01940 -0.00601 2.07385 D69 1.07294 -0.00021 0.01184 -0.03270 -0.02086 1.05208 D70 -2.09125 -0.00012 0.01317 -0.02191 -0.00873 -2.09998 D71 -3.11077 -0.00004 0.01082 -0.02718 -0.01637 -3.12714 D72 0.00823 0.00005 0.01215 -0.01640 -0.00425 0.00398 D73 1.05141 0.00038 0.02110 -0.02120 -0.00017 1.05124 D74 -2.05400 -0.00039 0.00960 -0.02679 -0.01726 -2.07126 D75 3.11981 0.00044 0.01950 -0.01798 0.00155 3.12136 D76 0.01440 -0.00033 0.00800 -0.02357 -0.01554 -0.00115 D77 -1.05757 0.00042 0.02175 -0.02143 0.00033 -1.05725 D78 2.12020 -0.00035 0.01026 -0.02703 -0.01677 2.10343 D79 0.01068 -0.00049 -0.01033 -0.00381 -0.01415 -0.00346 D80 -3.12179 -0.00020 -0.00413 -0.00471 -0.00882 -3.13061 D81 3.12560 -0.00006 -0.00155 0.00313 0.00156 3.12716 D82 -0.00687 0.00024 0.00466 0.00224 0.00689 0.00001 D83 0.00086 -0.00027 -0.00767 0.00174 -0.00591 -0.00505 D84 3.12176 -0.00019 -0.00645 0.01160 0.00519 3.12695 D85 -0.00989 0.00038 -0.00038 0.01421 0.01381 0.00392 D86 -3.11841 -0.00032 -0.01091 0.00915 -0.00179 -3.12020 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.048986 0.001800 NO RMS Displacement 0.008914 0.001200 NO Predicted change in Energy=-5.647651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993545 -0.848169 1.287506 2 6 0 1.066705 -1.223053 -0.217665 3 6 0 0.889087 1.349398 0.020086 4 6 0 0.886982 0.700912 1.430488 5 1 0 0.149408 -1.342587 1.752677 6 1 0 1.888164 -1.210611 1.774866 7 1 0 -0.009687 0.983377 1.968675 8 1 0 1.731182 1.086414 1.985537 9 6 0 -0.224966 -0.718065 -0.913922 10 1 0 -0.231926 -1.041521 -1.945299 11 6 0 -0.330176 0.807743 -0.774028 12 1 0 -0.392039 1.309036 -1.729628 13 1 0 0.834204 2.425408 0.089730 14 1 0 1.160059 -2.291035 -0.345390 15 6 0 2.129637 0.862532 -0.703131 16 1 0 2.865448 1.551590 -1.066348 17 6 0 2.219028 -0.448033 -0.826428 18 1 0 3.036319 -0.952065 -1.301934 19 6 0 -1.465566 -1.254358 -0.226049 20 6 0 -1.624333 1.037250 -0.018326 21 8 0 -1.808404 -2.382775 -0.071413 22 8 0 -2.113681 2.061103 0.337760 23 8 0 -2.208151 -0.188761 0.251637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552878 0.000000 3 C 2.539009 2.589513 0.000000 4 C 1.559312 2.539755 1.552344 0.000000 5 H 1.083236 2.176688 3.285694 2.196295 0.000000 6 H 1.081307 2.155256 3.260529 2.185150 1.743898 7 H 2.196595 3.287406 2.176870 1.083258 2.341383 8 H 2.184942 3.260256 2.154363 1.081372 2.907969 9 C 2.519520 1.551838 2.527428 2.957395 2.764224 10 H 3.462686 2.168897 3.291793 3.960299 3.729756 11 C 2.957061 2.526847 1.552614 2.520472 3.352337 12 H 3.959353 3.290204 2.168966 3.462953 4.410297 13 H 3.489465 3.668762 1.079657 2.185018 4.175180 14 H 2.185392 1.079636 3.668753 3.489994 2.514528 15 C 2.860042 2.390641 1.516260 2.474398 3.849007 16 H 3.847531 3.413852 2.264338 3.297298 4.868269 17 C 2.476012 1.516277 2.390834 2.861485 3.425688 18 H 3.299837 2.264609 3.413953 3.849431 4.221068 19 C 2.916002 2.532479 3.519164 3.478747 2.555638 20 C 3.480415 3.519999 2.533021 2.918714 3.456333 21 O 3.471685 3.103643 4.605860 4.362332 2.870945 22 O 4.361277 4.605327 3.102266 3.471045 4.325352 23 O 3.429097 3.466221 3.465896 3.429440 3.023661 6 7 8 9 10 6 H 0.000000 7 H 2.907401 0.000000 8 H 2.312002 1.743998 0.000000 9 C 3.455068 3.354193 3.935674 0.000000 10 H 4.285206 4.412345 4.881944 1.080930 0.000000 11 C 3.935943 2.766944 3.455728 1.535816 2.191188 12 H 4.881539 3.732250 4.284867 2.191444 2.365854 13 H 4.143808 2.514367 2.488285 3.465628 4.159035 14 H 2.488561 4.176718 4.143255 2.171579 2.461425 15 C 3.239861 3.424888 2.727238 2.843744 3.278015 16 H 4.081340 4.219080 3.288914 3.837347 4.134067 17 C 2.730884 3.850806 3.240320 2.460423 2.758853 18 H 3.294208 4.870419 4.082432 3.292612 3.332169 19 C 3.905519 3.455988 4.537568 1.516531 2.126731 20 C 4.539388 2.560889 3.908627 2.416909 3.158055 21 O 4.295035 4.327623 5.366097 2.447112 2.792077 22 O 5.365086 2.871962 4.295132 3.585767 4.287147 23 O 4.488229 3.025784 4.488967 2.360447 3.075580 11 12 13 14 15 11 C 0.000000 12 H 1.080876 0.000000 13 H 2.172256 2.461711 0.000000 14 H 3.465106 4.157599 4.747667 0.000000 15 C 2.461445 2.758970 2.179302 3.318591 0.000000 16 H 3.294052 3.333166 2.495202 4.265431 1.071516 17 C 2.842211 3.274252 3.318697 2.179327 1.319384 18 H 3.835219 4.129061 4.265369 2.495630 2.115042 19 C 2.416951 3.159778 4.350785 2.825393 4.199323 20 C 1.516114 2.126258 2.825431 4.351699 3.819919 21 O 3.585838 4.287801 5.488895 2.982491 5.141912 22 O 2.447013 2.793519 2.980647 5.488640 4.530538 23 O 2.360465 3.076860 4.014475 4.015076 4.564341 16 17 18 19 20 16 H 0.000000 17 C 2.115163 0.000000 18 H 2.520514 1.071504 0.000000 19 C 5.228492 3.819272 4.638521 0.000000 20 C 4.639077 4.198871 5.227496 2.306474 0.000000 21 O 6.189832 4.531388 5.199275 1.189444 3.425386 22 O 5.198351 5.140376 6.187914 3.424940 1.189342 23 O 5.523343 4.563919 5.522743 1.383877 1.384494 21 22 23 21 O 0.000000 22 O 4.473105 0.000000 23 O 2.253411 2.253493 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 -0.976846 0.779966 1.419927 2 6 0 -1.098732 1.295228 -0.039895 3 6 0 -1.099562 -1.294285 -0.039180 4 6 0 -0.977749 -0.779346 1.420194 5 1 0 -0.075923 1.170355 1.877457 6 1 0 -1.816282 1.157062 1.987705 7 1 0 -0.078118 -1.171027 1.879211 8 1 0 -1.818718 -1.154938 1.986821 9 6 0 0.114994 0.768283 -0.850697 10 1 0 0.093249 1.183555 -1.848437 11 6 0 0.114304 -0.767533 -0.851383 12 1 0 0.090235 -1.182297 -1.849223 13 1 0 -1.120759 -2.373365 -0.067406 14 1 0 -1.119401 2.374302 -0.067927 15 6 0 -2.336030 -0.658906 -0.644560 16 1 0 -3.138234 -1.259454 -1.023978 17 6 0 -2.334623 0.660474 -0.647148 18 1 0 -3.135651 1.261054 -1.028958 19 6 0 1.425219 1.152555 -0.190765 20 6 0 1.424811 -1.153916 -0.194208 21 8 0 1.857831 2.235750 0.042285 22 8 0 1.854770 -2.237355 0.042079 23 8 0 2.110510 -0.000940 0.148265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2781798 0.9310903 0.6868635 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 838.5559704069 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.004498 -0.000366 0.005115 Ang= -0.78 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) = -605.718720920 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 0.000166135 0.000237366 -0.000273163 2 6 0.000152195 0.000552477 0.000230199 3 6 0.000143140 -0.000553104 0.000181498 4 6 0.000191599 -0.000246202 -0.000104358 5 1 0.000128602 -0.000005587 0.000157676 6 1 -0.000016895 0.000108993 0.000228426 7 1 0.000104303 -0.000045165 0.000112715 8 1 -0.000056624 -0.000154211 0.000234495 9 6 -0.000349996 0.000114405 0.000312271 10 1 -0.000107582 -0.000022081 0.000046477 11 6 -0.000044497 -0.000053733 0.000041891 12 1 -0.000043821 -0.000047598 -0.000037302 13 1 0.000017670 0.000071353 -0.000182558 14 1 0.000041950 -0.000054692 -0.000175282 15 6 0.000149145 0.000218852 -0.000424493 16 1 -0.000267772 0.000092670 0.000117714 17 6 0.000521141 -0.000096103 0.000236491 18 1 -0.000226977 -0.000181773 0.000161019 19 6 -0.000570355 0.000152848 -0.001774926 20 6 -0.000096938 -0.000327701 -0.000397054 21 8 0.000199157 0.000160958 0.000602661 22 8 -0.000035312 -0.000080723 0.000116083 23 8 0.000001731 0.000158752 0.000589521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774926 RMS 0.000317201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676113 RMS 0.000148608 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 6 7 8 9 10 11 DE= -3.26D-05 DEPred=-5.65D-05 R= 5.78D-01 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 2.2414D+00 2.8458D-01 Trust test= 5.78D-01 RLast= 9.49D-02 DXMaxT set to 1.33D+00 ITU= 1 1 0 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00545 0.01032 0.01210 0.01448 Eigenvalues --- 0.01763 0.01977 0.02747 0.02868 0.03113 Eigenvalues --- 0.03730 0.04002 0.04421 0.04493 0.04809 Eigenvalues --- 0.04933 0.05019 0.05118 0.05313 0.05496 Eigenvalues --- 0.05660 0.06611 0.07551 0.07778 0.07845 Eigenvalues --- 0.08135 0.08954 0.09739 0.10268 0.10699 Eigenvalues --- 0.12095 0.15645 0.16002 0.16229 0.19076 Eigenvalues --- 0.22579 0.23956 0.24091 0.24971 0.25122 Eigenvalues --- 0.25762 0.26103 0.26749 0.27894 0.28367 Eigenvalues --- 0.29408 0.30426 0.33550 0.35466 0.35497 Eigenvalues --- 0.35519 0.35595 0.35612 0.35646 0.35682 Eigenvalues --- 0.35744 0.35791 0.35918 0.44586 0.46965 Eigenvalues --- 0.57041 1.10258 1.10395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.48996180D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69972 0.26797 0.01873 0.00684 0.00673 Iteration 1 RMS(Cart)= 0.00636818 RMS(Int)= 0.00002565 Iteration 2 RMS(Cart)= 0.00002862 RMS(Int)= 0.00001574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93451 0.00005 0.00045 -0.00117 -0.00072 2.93379 R2 2.94667 -0.00050 -0.00051 -0.00016 -0.00067 2.94600 R3 2.04702 -0.00003 -0.00016 0.00029 0.00013 2.04715 R4 2.04337 0.00005 0.00004 -0.00001 0.00003 2.04341 R5 2.93255 0.00068 0.00064 0.00034 0.00098 2.93353 R6 2.04022 0.00008 -0.00010 0.00039 0.00028 2.04050 R7 2.86535 -0.00008 0.00037 -0.00091 -0.00054 2.86481 R8 2.93351 0.00021 0.00076 -0.00088 -0.00012 2.93339 R9 2.93402 0.00035 0.00061 -0.00107 -0.00047 2.93355 R10 2.04026 0.00006 -0.00004 0.00021 0.00017 2.04043 R11 2.86532 -0.00006 0.00013 -0.00031 -0.00018 2.86514 R12 2.04706 -0.00004 0.00008 -0.00024 -0.00016 2.04690 R13 2.04350 0.00002 0.00000 0.00004 0.00003 2.04353 R14 2.04266 -0.00004 0.00018 -0.00044 -0.00026 2.04240 R15 2.90227 -0.00027 -0.00055 0.00030 -0.00026 2.90202 R16 2.86583 -0.00009 0.00033 -0.00090 -0.00055 2.86527 R17 2.04256 0.00001 -0.00008 0.00021 0.00013 2.04269 R18 2.86504 0.00006 -0.00009 0.00020 0.00009 2.86513 R19 2.02487 -0.00016 0.00006 -0.00045 -0.00039 2.02448 R20 2.49327 -0.00001 0.00066 -0.00103 -0.00038 2.49290 R21 2.02485 -0.00016 0.00012 -0.00055 -0.00043 2.02442 R22 2.24772 -0.00013 0.00001 -0.00009 -0.00009 2.24764 R23 2.61515 -0.00002 -0.00015 0.00038 0.00024 2.61539 R24 2.24753 -0.00002 -0.00004 0.00007 0.00003 2.24756 R25 2.61631 -0.00028 0.00006 -0.00045 -0.00039 2.61593 A1 1.90914 0.00002 -0.00084 0.00106 0.00022 1.90936 A2 1.92065 0.00005 0.00110 -0.00100 0.00010 1.92075 A3 1.89333 0.00015 0.00052 -0.00023 0.00029 1.89362 A4 1.93992 -0.00006 -0.00022 0.00092 0.00070 1.94062 A5 1.92645 -0.00010 -0.00065 0.00021 -0.00044 1.92601 A6 1.87360 -0.00006 0.00014 -0.00103 -0.00089 1.87271 A7 1.89348 0.00021 0.00077 0.00048 0.00125 1.89472 A8 1.93644 0.00001 -0.00014 0.00075 0.00061 1.93705 A9 1.87713 -0.00010 -0.00154 0.00156 0.00002 1.87715 A10 1.91856 -0.00011 -0.00004 -0.00067 -0.00071 1.91784 A11 1.86095 0.00012 0.00163 -0.00220 -0.00058 1.86037 A12 1.97404 -0.00011 -0.00058 0.00004 -0.00054 1.97350 A13 1.89431 0.00021 0.00090 -0.00082 0.00008 1.89439 A14 1.93656 0.00005 -0.00011 0.00068 0.00057 1.93713 A15 1.87584 -0.00005 0.00085 -0.00064 0.00021 1.87605 A16 1.91852 -0.00016 -0.00034 -0.00025 -0.00058 1.91794 A17 1.86139 0.00008 -0.00059 0.00065 0.00006 1.86145 A18 1.97400 -0.00012 -0.00065 0.00031 -0.00034 1.97367 A19 1.90880 -0.00006 0.00033 -0.00075 -0.00042 1.90838 A20 1.94032 -0.00005 -0.00092 0.00148 0.00056 1.94087 A21 1.92609 -0.00008 -0.00062 0.00069 0.00008 1.92617 A22 1.92153 0.00008 0.00050 -0.00067 -0.00017 1.92136 A23 1.89269 0.00019 0.00103 -0.00059 0.00043 1.89313 A24 1.87364 -0.00007 -0.00029 -0.00019 -0.00048 1.87317 A25 1.91355 0.00001 0.00065 -0.00159 -0.00094 1.91261 A26 1.91712 -0.00020 0.00051 -0.00138 -0.00087 1.91625 A27 1.94155 0.00031 0.00037 0.00125 0.00163 1.94318 A28 1.96466 0.00011 -0.00092 0.00199 0.00108 1.96574 A29 1.89832 -0.00018 -0.00030 -0.00083 -0.00113 1.89719 A30 1.82758 -0.00004 -0.00037 0.00072 0.00036 1.82794 A31 1.91706 -0.00002 -0.00102 0.00138 0.00036 1.91742 A32 1.91276 -0.00005 -0.00042 0.00092 0.00051 1.91326 A33 1.94183 0.00015 0.00099 -0.00145 -0.00046 1.94137 A34 1.96509 0.00004 0.00022 -0.00069 -0.00047 1.96462 A35 1.82789 -0.00007 0.00025 -0.00053 -0.00029 1.82760 A36 1.89823 -0.00005 0.00005 0.00025 0.00030 1.89853 A37 2.11417 -0.00021 0.00031 -0.00140 -0.00106 2.11311 A38 2.00309 -0.00010 -0.00056 0.00052 -0.00004 2.00305 A39 2.16587 0.00031 0.00016 0.00089 0.00107 2.16694 A40 2.00282 -0.00007 -0.00036 0.00010 -0.00025 2.00257 A41 2.11461 -0.00026 0.00024 -0.00138 -0.00111 2.11349 A42 2.16567 0.00033 0.00002 0.00138 0.00144 2.16710 A43 2.25267 0.00011 -0.00013 0.00046 0.00022 2.25288 A44 1.89994 0.00017 0.00041 -0.00057 -0.00022 1.89972 A45 2.13053 -0.00029 -0.00035 -0.00011 -0.00057 2.12996 A46 2.25333 0.00003 0.00014 -0.00016 0.00001 2.25333 A47 1.89979 0.00019 0.00013 -0.00004 0.00008 1.89987 A48 2.12991 -0.00022 -0.00041 0.00034 -0.00004 2.12988 A49 1.96957 -0.00025 -0.00047 0.00046 0.00002 1.96959 D1 -1.05111 -0.00001 0.00235 -0.00653 -0.00418 -1.05529 D2 3.12285 -0.00001 0.00199 -0.00647 -0.00448 3.11837 D3 0.95550 0.00018 0.00385 -0.00806 -0.00421 0.95129 D4 1.08483 -0.00004 0.00224 -0.00534 -0.00311 1.08173 D5 -1.02440 -0.00004 0.00188 -0.00528 -0.00340 -1.02780 D6 3.09144 0.00016 0.00373 -0.00687 -0.00314 3.08831 D7 3.12982 0.00000 0.00333 -0.00728 -0.00395 3.12586 D8 1.02059 0.00000 0.00297 -0.00723 -0.00425 1.01634 D9 -1.14676 0.00020 0.00482 -0.00881 -0.00399 -1.15074 D10 0.00044 0.00000 -0.00334 0.01089 0.00755 0.00799 D11 2.12594 0.00002 -0.00309 0.01051 0.00741 2.13336 D12 -2.08027 -0.00015 -0.00443 0.01166 0.00723 -2.07304 D13 -2.12393 -0.00004 -0.00401 0.01084 0.00682 -2.11711 D14 0.00157 -0.00002 -0.00376 0.01045 0.00669 0.00826 D15 2.07855 -0.00019 -0.00510 0.01161 0.00650 2.08505 D16 2.08236 0.00014 -0.00363 0.01140 0.00777 2.09013 D17 -2.07533 0.00016 -0.00337 0.01101 0.00764 -2.06769 D18 0.00165 -0.00001 -0.00472 0.01217 0.00745 0.00910 D19 -3.05936 -0.00002 0.00197 -0.00842 -0.00645 -3.06580 D20 1.05629 -0.00003 0.00235 -0.00892 -0.00658 1.04971 D21 -0.95896 -0.00004 0.00227 -0.00970 -0.00744 -0.96640 D22 -0.93911 0.00005 0.00226 -0.00761 -0.00535 -0.94446 D23 -3.10665 0.00004 0.00263 -0.00811 -0.00549 -3.11214 D24 1.16128 0.00004 0.00255 -0.00890 -0.00635 1.15493 D25 1.20668 -0.00007 0.00254 -0.00933 -0.00679 1.19989 D26 -0.96086 -0.00008 0.00292 -0.00984 -0.00692 -0.96778 D27 -2.97611 -0.00009 0.00284 -0.01062 -0.00778 -2.98390 D28 -1.01092 -0.00023 -0.00400 -0.00173 -0.00573 -1.01665 D29 2.11670 -0.00015 -0.00419 0.00569 0.00149 2.11818 D30 1.01719 0.00002 -0.00305 -0.00151 -0.00456 1.01263 D31 -2.13838 0.00011 -0.00324 0.00591 0.00265 -2.13573 D32 3.12789 -0.00010 -0.00236 -0.00381 -0.00617 3.12173 D33 -0.02768 -0.00001 -0.00255 0.00361 0.00105 -0.02663 D34 1.04980 0.00002 0.00222 -0.00650 -0.00429 1.04550 D35 -1.08698 0.00007 0.00282 -0.00741 -0.00460 -1.09158 D36 -3.13215 0.00001 0.00228 -0.00646 -0.00419 -3.13633 D37 -3.12360 0.00000 0.00231 -0.00691 -0.00461 -3.12820 D38 1.02281 0.00004 0.00291 -0.00783 -0.00492 1.01790 D39 -1.02235 -0.00002 0.00238 -0.00687 -0.00450 -1.02685 D40 -0.95709 -0.00015 0.00201 -0.00652 -0.00451 -0.96161 D41 -3.09387 -0.00010 0.00261 -0.00743 -0.00482 -3.09869 D42 1.14415 -0.00017 0.00207 -0.00648 -0.00441 1.13974 D43 -1.05477 0.00005 0.00248 -0.00874 -0.00627 -1.06104 D44 3.06092 0.00005 0.00316 -0.00943 -0.00626 3.05465 D45 0.96098 0.00004 0.00274 -0.00941 -0.00668 0.95431 D46 3.10752 -0.00005 0.00225 -0.00891 -0.00666 3.10086 D47 0.94002 -0.00005 0.00294 -0.00960 -0.00666 0.93337 D48 -1.15991 -0.00006 0.00252 -0.00958 -0.00707 -1.16698 D49 0.96152 0.00014 0.00361 -0.00956 -0.00595 0.95557 D50 -1.20598 0.00013 0.00429 -0.01024 -0.00595 -1.21192 D51 2.97727 0.00013 0.00387 -0.01022 -0.00636 2.97092 D52 -2.11437 0.00010 0.00148 -0.00371 -0.00223 -2.11661 D53 1.01661 0.00004 -0.00230 -0.00321 -0.00551 1.01110 D54 2.14015 -0.00016 0.00032 -0.00277 -0.00246 2.13769 D55 -1.01206 -0.00022 -0.00346 -0.00228 -0.00573 -1.01779 D56 0.02921 0.00005 0.00153 -0.00310 -0.00157 0.02764 D57 -3.12299 -0.00001 -0.00225 -0.00260 -0.00485 -3.12784 D58 -0.00119 -0.00001 -0.00357 0.01363 0.01005 0.00886 D59 2.13558 -0.00006 -0.00468 0.01533 0.01064 2.14622 D60 -2.08800 -0.00014 -0.00435 0.01494 0.01058 -2.07742 D61 -2.13874 0.00005 -0.00413 0.01528 0.01114 -2.12759 D62 -0.00196 0.00000 -0.00525 0.01698 0.01173 0.00977 D63 2.05764 -0.00008 -0.00492 0.01659 0.01167 2.06931 D64 2.08515 0.00023 -0.00308 0.01481 0.01173 2.09687 D65 -2.06126 0.00018 -0.00419 0.01651 0.01231 -2.04895 D66 -0.00166 0.00010 -0.00386 0.01612 0.01225 0.01059 D67 -1.05727 0.00022 0.00607 0.00773 0.01380 -1.04347 D68 2.07385 -0.00030 0.00219 -0.01601 -0.01382 2.06003 D69 1.05208 0.00031 0.00691 0.00599 0.01291 1.06499 D70 -2.09998 -0.00021 0.00303 -0.01775 -0.01471 -2.11469 D71 -3.12714 0.00032 0.00549 0.00830 0.01380 -3.11335 D72 0.00398 -0.00019 0.00161 -0.01544 -0.01383 -0.00984 D73 1.05124 -0.00008 0.00086 -0.00405 -0.00319 1.04806 D74 -2.07126 0.00000 0.00554 -0.01261 -0.00707 -2.07834 D75 3.12136 -0.00006 0.00030 -0.00346 -0.00317 3.11819 D76 -0.00115 0.00002 0.00498 -0.01203 -0.00705 -0.00820 D77 -1.05725 -0.00008 0.00072 -0.00444 -0.00372 -1.06097 D78 2.10343 0.00000 0.00540 -0.01301 -0.00761 2.09582 D79 -0.00346 0.00012 0.00307 0.00643 0.00951 0.00604 D80 -3.13061 0.00004 0.00328 -0.00121 0.00206 -3.12855 D81 3.12716 0.00006 -0.00083 0.00693 0.00610 3.13326 D82 0.00001 -0.00002 -0.00062 -0.00071 -0.00134 -0.00133 D83 -0.00505 0.00022 0.00163 0.00846 0.01009 0.00504 D84 3.12695 -0.00025 -0.00192 -0.01328 -0.01520 3.11175 D85 0.00392 -0.00015 -0.00426 0.00251 -0.00175 0.00217 D86 -3.12020 -0.00008 0.00002 -0.00533 -0.00531 -3.12551 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.031543 0.001800 NO RMS Displacement 0.006372 0.001200 NO Predicted change in Energy=-1.974454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988787 -0.844765 1.289080 2 6 0 1.065263 -1.222148 -0.214909 3 6 0 0.889951 1.350137 0.018025 4 6 0 0.890235 0.704703 1.429760 5 1 0 0.140888 -1.334709 1.752293 6 1 0 1.879668 -1.211089 1.780407 7 1 0 -0.002794 0.992955 1.970750 8 1 0 1.738266 1.087147 1.981104 9 6 0 -0.223674 -0.716994 -0.917245 10 1 0 -0.223241 -1.037625 -1.949382 11 6 0 -0.331250 0.808044 -0.772323 12 1 0 -0.398743 1.311624 -1.726414 13 1 0 0.835879 2.426457 0.084860 14 1 0 1.157732 -2.290518 -0.341289 15 6 0 2.128534 0.861050 -0.706861 16 1 0 2.862227 1.549758 -1.074398 17 6 0 2.220012 -0.449921 -0.821905 18 1 0 3.036455 -0.956793 -1.295334 19 6 0 -1.468436 -1.257372 -0.240832 20 6 0 -1.622323 1.032276 -0.009699 21 8 0 -1.805062 -2.387029 -0.081998 22 8 0 -2.110819 2.053718 0.354452 23 8 0 -2.206716 -0.195176 0.251260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552497 0.000000 3 C 2.538295 2.588754 0.000000 4 C 1.558959 2.539355 1.552282 0.000000 5 H 1.083303 2.176470 3.282861 2.196531 0.000000 6 H 1.081325 2.155147 3.262730 2.184534 1.743396 7 H 2.196616 3.290066 2.176628 1.083173 2.342303 8 H 2.184697 3.257031 2.154642 1.081388 2.910216 9 C 2.520765 1.552358 2.527434 2.961494 2.764219 10 H 3.463212 2.168569 3.288053 3.961582 3.731386 11 C 2.953584 2.526389 1.552368 2.520293 3.344845 12 H 3.958340 3.293626 2.169167 3.462839 4.404053 13 H 3.489186 3.668079 1.079748 2.185440 4.172495 14 H 2.185600 1.079785 3.668131 3.489916 2.516075 15 C 2.862273 2.390037 1.516164 2.474465 3.849615 16 H 3.850915 3.413395 2.263429 3.297526 4.869910 17 C 2.475495 1.515990 2.390555 2.858576 3.425216 18 H 3.299195 2.263477 3.413842 3.846162 4.220801 19 C 2.923837 2.534077 3.525351 3.493415 2.562899 20 C 3.468142 3.513924 2.532455 2.914154 3.437462 21 O 3.473331 3.100545 4.608634 4.371366 2.873799 22 O 4.345376 4.598149 3.100456 3.461569 4.301811 23 O 3.422028 3.460901 3.468679 3.433621 3.010461 6 7 8 9 10 6 H 0.000000 7 H 2.904773 0.000000 8 H 2.311312 1.743637 0.000000 9 C 3.456226 3.363515 3.937583 0.000000 10 H 4.285282 4.420327 4.879640 1.080792 0.000000 11 C 3.934652 2.768850 3.455742 1.535681 2.191717 12 H 4.883957 3.731937 4.285195 2.191049 2.366323 13 H 4.146820 2.512944 2.490742 3.465278 4.154485 14 H 2.487560 4.180137 4.139946 2.171632 2.462273 15 C 3.246875 3.424845 2.725543 2.840311 3.267977 16 H 4.091163 4.217975 3.288372 3.832186 4.120712 17 C 2.732625 3.849894 3.232881 2.460085 2.754285 18 H 3.295907 4.868867 4.074069 3.290728 3.325647 19 C 3.911183 3.478962 4.551561 1.516237 2.125545 20 C 4.527815 2.558632 3.906388 2.416569 3.162956 21 O 4.292857 4.345830 5.374148 2.446925 2.794668 22 O 5.349420 2.860316 4.289022 3.585440 4.292668 23 O 4.479833 3.037363 4.494396 2.360117 3.080051 11 12 13 14 15 11 C 0.000000 12 H 1.080943 0.000000 13 H 2.171685 2.459240 0.000000 14 H 3.464671 4.161324 4.747110 0.000000 15 C 2.461225 2.762180 2.179055 3.317903 0.000000 16 H 3.292367 3.334031 2.493706 4.265029 1.071311 17 C 2.844973 3.283148 3.318373 2.178813 1.319185 18 H 3.837919 4.139098 4.265425 2.493716 2.115461 19 C 2.416945 3.154511 4.357355 2.823870 4.200368 20 C 1.516162 2.126569 2.827621 4.345069 3.818938 21 O 3.585689 4.285075 5.492910 2.975685 5.139421 22 O 2.447079 2.794980 2.982389 5.480864 4.530006 23 O 2.360412 3.074151 4.019706 4.007628 4.563771 16 17 18 19 20 16 H 0.000000 17 C 2.115398 0.000000 18 H 2.522294 1.071276 0.000000 19 C 5.227759 3.820245 4.636417 0.000000 20 C 4.638164 4.197634 5.226229 2.306425 0.000000 21 O 6.186012 4.527811 5.192114 1.189399 3.424948 22 O 5.198729 5.138883 6.187035 3.424958 1.189360 23 O 5.522350 4.562072 5.519316 1.384006 1.384288 21 22 23 21 O 0.000000 22 O 4.472606 0.000000 23 O 2.253132 2.253302 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 -0.967537 0.769915 1.426254 2 6 0 -1.090306 1.298381 -0.028359 3 6 0 -1.106903 -1.290229 -0.050000 4 6 0 -0.984535 -0.788902 1.413994 5 1 0 -0.061186 1.148030 1.883533 6 1 0 -1.800619 1.150589 2.000994 7 1 0 -0.090707 -1.194061 1.872449 8 1 0 -1.830990 -1.160380 1.975171 9 6 0 0.117401 0.771438 -0.849083 10 1 0 0.089834 1.191450 -1.844543 11 6 0 0.111530 -0.764219 -0.855346 12 1 0 0.090519 -1.174850 -1.855036 13 1 0 -1.134602 -2.368939 -0.088375 14 1 0 -1.104487 2.377901 -0.047678 15 6 0 -2.338255 -0.642187 -0.652136 16 1 0 -3.141725 -1.235398 -1.039748 17 6 0 -2.331730 0.676899 -0.637335 18 1 0 -3.128626 1.286714 -1.012455 19 6 0 1.433674 1.149360 -0.198255 20 6 0 1.417957 -1.157006 -0.193746 21 8 0 1.866021 2.229983 0.046695 22 8 0 1.842199 -2.242559 0.043260 23 8 0 2.109881 -0.007644 0.147515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2781846 0.9316552 0.6873047 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 838.6592510239 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002370 -0.000104 0.002186 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) = -605.718710705 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.000029769 -0.000023599 0.000011605 2 6 -0.000034637 0.000102795 0.000479708 3 6 0.000043672 -0.000342227 -0.000118349 4 6 0.000148178 -0.000085419 -0.000108106 5 1 0.000074769 0.000110712 0.000112108 6 1 0.000019596 0.000082277 0.000162013 7 1 0.000051248 -0.000072771 0.000097665 8 1 -0.000011827 -0.000138842 0.000145881 9 6 -0.000828476 0.000110178 -0.000876239 10 1 0.000177131 0.000162199 -0.000147112 11 6 -0.000118377 -0.000094812 0.000145122 12 1 -0.000089883 -0.000005166 0.000008040 13 1 0.000053720 -0.000000834 -0.000094141 14 1 0.000016053 0.000030560 -0.000070543 15 6 0.000474538 0.000428477 0.000223378 16 1 -0.000032150 0.000085253 0.000112291 17 6 -0.000057124 -0.000182635 -0.000581266 18 1 -0.000022638 -0.000128217 0.000092229 19 6 0.001618475 0.000074243 0.002228152 20 6 -0.000517470 -0.000215648 -0.001069036 21 8 -0.000611489 0.000044208 -0.000838442 22 8 0.000119979 -0.000072631 0.000340810 23 8 -0.000503057 0.000131902 -0.000255770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228152 RMS 0.000444484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503228 RMS 0.000151449 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 6 7 8 9 10 11 12 DE= 1.02D-05 DEPred=-1.97D-05 R=-5.17D-01 Trust test=-5.17D-01 RLast= 6.92D-02 DXMaxT set to 6.66D-01 ITU= -1 1 1 0 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00542 0.01195 0.01356 0.01760 Eigenvalues --- 0.01953 0.02013 0.02865 0.02975 0.03328 Eigenvalues --- 0.03895 0.04392 0.04415 0.04688 0.04894 Eigenvalues --- 0.04980 0.05034 0.05157 0.05483 0.05532 Eigenvalues --- 0.05750 0.06641 0.07561 0.07828 0.07882 Eigenvalues --- 0.08731 0.08961 0.09734 0.10244 0.10755 Eigenvalues --- 0.12072 0.15778 0.16005 0.16143 0.19201 Eigenvalues --- 0.22553 0.24026 0.24050 0.24952 0.25095 Eigenvalues --- 0.25842 0.26073 0.26732 0.27898 0.28283 Eigenvalues --- 0.29377 0.30443 0.34045 0.35410 0.35495 Eigenvalues --- 0.35510 0.35591 0.35626 0.35644 0.35686 Eigenvalues --- 0.35747 0.35771 0.35981 0.44598 0.46918 Eigenvalues --- 0.56926 1.10250 1.10389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.16925849D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.31713 0.48165 0.14637 0.03657 0.01828 Iteration 1 RMS(Cart)= 0.00534242 RMS(Int)= 0.00001500 Iteration 2 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93379 0.00013 0.00087 -0.00068 0.00019 2.93398 R2 2.94600 -0.00029 0.00005 -0.00071 -0.00065 2.94535 R3 2.04715 -0.00006 -0.00021 0.00006 -0.00015 2.04699 R4 2.04341 0.00006 0.00001 0.00007 0.00008 2.04349 R5 2.93353 0.00031 -0.00017 0.00074 0.00057 2.93410 R6 2.04050 -0.00002 -0.00027 0.00028 0.00000 2.04050 R7 2.86481 0.00014 0.00063 -0.00029 0.00034 2.86514 R8 2.93339 0.00024 0.00064 -0.00026 0.00038 2.93377 R9 2.93355 0.00050 0.00081 0.00003 0.00084 2.93439 R10 2.04043 -0.00001 -0.00015 0.00021 0.00006 2.04049 R11 2.86514 0.00007 0.00024 -0.00015 0.00008 2.86522 R12 2.04690 -0.00001 0.00016 -0.00011 0.00005 2.04695 R13 2.04353 0.00002 -0.00002 0.00004 0.00001 2.04354 R14 2.04240 0.00009 0.00031 -0.00014 0.00017 2.04257 R15 2.90202 -0.00024 -0.00025 -0.00033 -0.00056 2.90146 R16 2.86527 -0.00003 0.00063 -0.00060 0.00003 2.86530 R17 2.04269 0.00000 -0.00014 0.00005 -0.00009 2.04260 R18 2.86513 0.00009 -0.00012 0.00004 -0.00007 2.86506 R19 2.02448 -0.00001 0.00032 -0.00041 -0.00009 2.02439 R20 2.49290 0.00023 0.00076 -0.00045 0.00030 2.49319 R21 2.02442 0.00000 0.00038 -0.00044 -0.00006 2.02436 R22 2.24764 0.00002 0.00006 -0.00005 0.00001 2.24765 R23 2.61539 0.00001 -0.00028 0.00023 -0.00007 2.61532 R24 2.24756 -0.00001 -0.00005 0.00003 -0.00002 2.24755 R25 2.61593 -0.00016 0.00031 -0.00034 -0.00005 2.61588 A1 1.90936 -0.00009 -0.00075 0.00017 -0.00057 1.90879 A2 1.92075 0.00012 0.00077 0.00007 0.00083 1.92158 A3 1.89362 0.00013 0.00023 0.00046 0.00069 1.89431 A4 1.94062 -0.00008 -0.00067 0.00045 -0.00022 1.94040 A5 1.92601 -0.00003 -0.00021 -0.00033 -0.00054 1.92547 A6 1.87271 -0.00004 0.00069 -0.00084 -0.00014 1.87256 A7 1.89472 0.00013 -0.00020 0.00091 0.00071 1.89543 A8 1.93705 -0.00001 -0.00053 0.00073 0.00020 1.93725 A9 1.87715 0.00003 -0.00108 0.00042 -0.00066 1.87649 A10 1.91784 -0.00004 0.00046 -0.00081 -0.00035 1.91749 A11 1.86037 -0.00002 0.00146 -0.00060 0.00087 1.86124 A12 1.97350 -0.00007 -0.00007 -0.00061 -0.00069 1.97281 A13 1.89439 0.00006 0.00061 0.00051 0.00113 1.89551 A14 1.93713 0.00003 -0.00050 0.00080 0.00031 1.93743 A15 1.87605 -0.00008 0.00041 -0.00024 0.00017 1.87622 A16 1.91794 -0.00006 0.00016 -0.00068 -0.00053 1.91742 A17 1.86145 0.00018 -0.00038 0.00024 -0.00013 1.86132 A18 1.97367 -0.00012 -0.00026 -0.00060 -0.00086 1.97281 A19 1.90838 0.00009 0.00051 -0.00037 0.00015 1.90853 A20 1.94087 -0.00011 -0.00105 0.00058 -0.00047 1.94040 A21 1.92617 -0.00009 -0.00054 -0.00014 -0.00069 1.92548 A22 1.92136 0.00004 0.00052 0.00003 0.00055 1.92191 A23 1.89313 0.00009 0.00047 0.00055 0.00101 1.89414 A24 1.87317 -0.00001 0.00012 -0.00064 -0.00052 1.87265 A25 1.91261 -0.00003 0.00111 -0.00079 0.00032 1.91293 A26 1.91625 0.00010 0.00095 -0.00079 0.00018 1.91643 A27 1.94318 -0.00016 -0.00074 0.00060 -0.00016 1.94302 A28 1.96574 -0.00009 -0.00146 0.00068 -0.00079 1.96495 A29 1.89719 0.00019 0.00053 0.00013 0.00066 1.89785 A30 1.82794 -0.00002 -0.00050 0.00026 -0.00023 1.82771 A31 1.91742 -0.00018 -0.00099 0.00024 -0.00074 1.91668 A32 1.91326 0.00004 -0.00063 0.00023 -0.00040 1.91287 A33 1.94137 0.00031 0.00100 0.00056 0.00153 1.94290 A34 1.96462 0.00008 0.00045 -0.00033 0.00012 1.96474 A35 1.82760 -0.00007 0.00036 -0.00020 0.00017 1.82777 A36 1.89853 -0.00018 -0.00010 -0.00050 -0.00060 1.89793 A37 2.11311 -0.00004 0.00096 -0.00130 -0.00034 2.11278 A38 2.00305 -0.00016 -0.00039 -0.00022 -0.00059 2.00246 A39 2.16694 0.00020 -0.00061 0.00154 0.00094 2.16788 A40 2.00257 -0.00003 -0.00010 -0.00015 -0.00023 2.00233 A41 2.11349 -0.00013 0.00098 -0.00158 -0.00060 2.11289 A42 2.16710 0.00016 -0.00093 0.00172 0.00079 2.16789 A43 2.25288 0.00007 -0.00023 0.00050 0.00028 2.25316 A44 1.89972 0.00015 0.00047 -0.00006 0.00044 1.90015 A45 2.12996 -0.00020 0.00013 -0.00041 -0.00027 2.12969 A46 2.25333 0.00001 0.00011 0.00008 0.00019 2.25352 A47 1.89987 0.00017 0.00007 0.00011 0.00020 1.90008 A48 2.12988 -0.00018 -0.00028 -0.00020 -0.00048 2.12940 A49 1.96959 -0.00024 -0.00039 -0.00013 -0.00051 1.96907 D1 -1.05529 0.00004 0.00472 -0.00057 0.00415 -1.05114 D2 3.11837 0.00002 0.00461 -0.00060 0.00400 3.12237 D3 0.95129 0.00009 0.00577 -0.00059 0.00518 0.95647 D4 1.08173 -0.00004 0.00389 0.00015 0.00404 1.08576 D5 -1.02780 -0.00007 0.00378 0.00011 0.00389 -1.02391 D6 3.08831 0.00001 0.00494 0.00013 0.00507 3.09338 D7 3.12586 0.00006 0.00529 -0.00055 0.00473 3.13060 D8 1.01634 0.00003 0.00518 -0.00059 0.00459 1.02092 D9 -1.15074 0.00011 0.00634 -0.00057 0.00577 -1.14497 D10 0.00799 0.00000 -0.00778 0.00094 -0.00684 0.00115 D11 2.13336 0.00004 -0.00747 0.00111 -0.00636 2.12700 D12 -2.07304 -0.00011 -0.00834 0.00059 -0.00775 -2.08079 D13 -2.11711 -0.00004 -0.00780 0.00044 -0.00735 -2.12446 D14 0.00826 0.00001 -0.00749 0.00062 -0.00687 0.00139 D15 2.08505 -0.00014 -0.00836 0.00009 -0.00827 2.07679 D16 2.09013 0.00008 -0.00809 0.00141 -0.00668 2.08345 D17 -2.06769 0.00013 -0.00778 0.00158 -0.00620 -2.07389 D18 0.00910 -0.00003 -0.00865 0.00106 -0.00759 0.00151 D19 -3.06580 -0.00009 0.00569 -0.00143 0.00426 -3.06154 D20 1.04971 -0.00003 0.00614 -0.00122 0.00492 1.05463 D21 -0.96640 0.00002 0.00661 -0.00141 0.00519 -0.96121 D22 -0.94446 -0.00004 0.00520 -0.00046 0.00474 -0.93973 D23 -3.11214 0.00002 0.00564 -0.00025 0.00539 -3.10674 D24 1.15493 0.00007 0.00612 -0.00044 0.00567 1.16060 D25 1.19989 -0.00017 0.00629 -0.00206 0.00423 1.20412 D26 -0.96778 -0.00011 0.00674 -0.00185 0.00489 -0.96289 D27 -2.98390 -0.00006 0.00721 -0.00204 0.00516 -2.97874 D28 -1.01665 -0.00001 0.00138 0.00062 0.00199 -1.01465 D29 2.11818 -0.00012 -0.00356 0.00039 -0.00317 2.11501 D30 1.01263 0.00014 0.00135 0.00158 0.00293 1.01556 D31 -2.13573 0.00003 -0.00359 0.00135 -0.00224 -2.13797 D32 3.12173 0.00002 0.00286 -0.00020 0.00266 3.12438 D33 -0.02663 -0.00009 -0.00208 -0.00043 -0.00251 -0.02914 D34 1.04550 0.00002 0.00467 -0.00064 0.00404 1.04954 D35 -1.09158 0.00007 0.00531 -0.00114 0.00417 -1.08741 D36 -3.13633 0.00001 0.00459 -0.00070 0.00390 -3.13244 D37 -3.12820 0.00001 0.00495 -0.00065 0.00431 -3.12389 D38 1.01790 0.00006 0.00559 -0.00115 0.00444 1.02234 D39 -1.02685 0.00000 0.00488 -0.00072 0.00417 -1.02269 D40 -0.96161 -0.00018 0.00459 -0.00105 0.00354 -0.95807 D41 -3.09869 -0.00012 0.00523 -0.00155 0.00367 -3.09502 D42 1.13974 -0.00018 0.00452 -0.00111 0.00340 1.14314 D43 -1.06104 0.00004 0.00606 -0.00093 0.00513 -1.05591 D44 3.05465 0.00004 0.00658 -0.00083 0.00575 3.06041 D45 0.95431 0.00004 0.00649 -0.00071 0.00579 0.96010 D46 3.10086 0.00000 0.00619 -0.00182 0.00437 3.10523 D47 0.93337 -0.00001 0.00671 -0.00172 0.00499 0.93836 D48 -1.16698 -0.00001 0.00661 -0.00160 0.00503 -1.16195 D49 0.95557 0.00007 0.00664 -0.00083 0.00581 0.96138 D50 -1.21192 0.00007 0.00716 -0.00073 0.00643 -1.20549 D51 2.97092 0.00006 0.00707 -0.00061 0.00647 2.97738 D52 -2.11661 0.00008 0.00320 -0.00120 0.00201 -2.11460 D53 1.01110 0.00015 0.00250 0.00098 0.00349 1.01459 D54 2.13769 -0.00003 0.00249 -0.00180 0.00069 2.13838 D55 -1.01779 0.00003 0.00179 0.00039 0.00217 -1.01562 D56 0.02764 -0.00001 0.00269 -0.00074 0.00195 0.02959 D57 -3.12784 0.00006 0.00199 0.00144 0.00343 -3.12441 D58 0.00886 0.00007 -0.00946 0.00159 -0.00787 0.00099 D59 2.14622 0.00005 -0.01066 0.00182 -0.00884 2.13739 D60 -2.07742 -0.00018 -0.01034 0.00093 -0.00940 -2.08682 D61 -2.12759 0.00009 -0.01056 0.00270 -0.00786 -2.13546 D62 0.00977 0.00007 -0.01176 0.00294 -0.00883 0.00094 D63 2.06931 -0.00015 -0.01144 0.00204 -0.00939 2.05992 D64 2.09687 -0.00008 -0.01013 0.00204 -0.00810 2.08877 D65 -2.04895 -0.00010 -0.01134 0.00227 -0.00907 -2.05802 D66 0.01059 -0.00032 -0.01101 0.00138 -0.00963 0.00096 D67 -1.04347 -0.00044 -0.00530 -0.00230 -0.00759 -1.05107 D68 2.06003 0.00041 0.01128 -0.00140 0.00989 2.06992 D69 1.06499 -0.00045 -0.00404 -0.00282 -0.00687 1.05812 D70 -2.11469 0.00040 0.01254 -0.00192 0.01062 -2.10407 D71 -3.11335 -0.00047 -0.00576 -0.00182 -0.00759 -3.12093 D72 -0.00984 0.00038 0.01082 -0.00092 0.00990 0.00006 D73 1.04806 -0.00003 0.00408 -0.00334 0.00073 1.04879 D74 -2.07834 0.00025 0.00839 -0.00188 0.00650 -2.07184 D75 3.11819 -0.00012 0.00363 -0.00289 0.00074 3.11893 D76 -0.00820 0.00016 0.00794 -0.00143 0.00651 -0.00170 D77 -1.06097 -0.00016 0.00430 -0.00364 0.00066 -1.06030 D78 2.09582 0.00012 0.00861 -0.00218 0.00643 2.10225 D79 0.00604 -0.00017 -0.00482 -0.00079 -0.00561 0.00044 D80 -3.12855 -0.00006 0.00028 -0.00053 -0.00025 -3.12880 D81 3.13326 -0.00010 -0.00553 0.00145 -0.00408 3.12918 D82 -0.00133 0.00001 -0.00043 0.00170 0.00127 -0.00006 D83 0.00504 -0.00030 -0.00627 0.00001 -0.00625 -0.00121 D84 3.11175 0.00049 0.00891 0.00086 0.00978 3.12153 D85 0.00217 0.00008 -0.00122 0.00092 -0.00031 0.00186 D86 -3.12551 0.00034 0.00272 0.00226 0.00496 -3.12055 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.026415 0.001800 NO RMS Displacement 0.005342 0.001200 NO Predicted change in Energy=-2.370538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994174 -0.847433 1.288450 2 6 0 1.066119 -1.222240 -0.216508 3 6 0 0.889164 1.348708 0.020002 4 6 0 0.888608 0.701059 1.430943 5 1 0 0.150895 -1.341744 1.755256 6 1 0 1.889005 -1.209288 1.775991 7 1 0 -0.006948 0.984218 1.970497 8 1 0 1.733364 1.085601 1.985857 9 6 0 -0.225447 -0.717406 -0.914903 10 1 0 -0.229734 -1.040154 -1.946465 11 6 0 -0.330873 0.807847 -0.773852 12 1 0 -0.393090 1.309534 -1.729246 13 1 0 0.834619 2.424957 0.088092 14 1 0 1.159314 -2.290273 -0.345199 15 6 0 2.129045 0.862191 -0.704485 16 1 0 2.862967 1.552466 -1.068464 17 6 0 2.219430 -0.448540 -0.824807 18 1 0 3.035832 -0.955001 -1.298676 19 6 0 -1.467834 -1.254319 -0.231366 20 6 0 -1.625344 1.036394 -0.018374 21 8 0 -1.808776 -2.382843 -0.073659 22 8 0 -2.114126 2.059562 0.340474 23 8 0 -2.209524 -0.189566 0.249845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552596 0.000000 3 C 2.538311 2.587860 0.000000 4 C 1.558614 2.538638 1.552483 0.000000 5 H 1.083222 2.177101 3.285525 2.196006 0.000000 6 H 1.081368 2.155774 3.259834 2.183867 1.743273 7 H 2.195992 3.286779 2.177223 1.083198 2.341227 8 H 2.183896 3.259104 2.155571 1.081395 2.906783 9 C 2.521734 1.552661 2.526901 2.959080 2.767883 10 H 3.464068 2.169134 3.290226 3.960984 3.733440 11 C 2.957836 2.526554 1.552812 2.521836 3.353987 12 H 3.960240 3.290524 2.169235 3.464071 4.412137 13 H 3.489249 3.667209 1.079780 2.185862 4.175519 14 H 2.185833 1.079788 3.667224 3.489417 2.515656 15 C 2.860514 2.390143 1.516208 2.474814 3.849771 16 H 3.847980 3.413720 2.263222 3.296972 4.868797 17 C 2.475121 1.516168 2.390274 2.860257 3.425401 18 H 3.297447 2.263244 3.413820 3.847587 4.218878 19 C 2.921794 2.534200 3.520564 3.484192 2.564097 20 C 3.481159 3.519184 2.534120 2.921117 3.457792 21 O 3.474097 3.103616 4.605662 4.364649 2.875609 22 O 4.360139 4.603739 3.102865 3.471465 4.324444 23 O 3.431496 3.466084 3.467128 3.433165 3.027433 6 7 8 9 10 6 H 0.000000 7 H 2.905845 0.000000 8 H 2.309715 1.743330 0.000000 9 C 3.457421 3.356903 3.937281 0.000000 10 H 4.286530 4.414783 4.882187 1.080882 0.000000 11 C 3.936800 2.769022 3.457487 1.535386 2.190973 12 H 4.882531 3.734037 4.286484 2.190833 2.365355 13 H 4.143485 2.515435 2.490608 3.464706 4.156834 14 H 2.490065 4.176710 4.142449 2.171644 2.460956 15 C 3.240587 3.425330 2.728446 2.843068 3.274946 16 H 4.082501 4.218364 3.289809 3.835910 4.130056 17 C 2.729847 3.850101 3.238778 2.461267 2.757994 18 H 3.291421 4.868939 4.080274 3.292367 3.330287 19 C 3.911506 3.463155 4.543014 1.516253 2.126105 20 C 4.540207 2.564671 3.911558 2.416462 3.158689 21 O 4.297909 4.331543 5.368284 2.447101 2.793491 22 O 5.363874 2.872898 4.296401 3.585336 4.288271 23 O 4.490756 3.031460 4.492900 2.360469 3.076824 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 2.171719 2.460520 0.000000 14 H 3.464499 4.157422 4.746216 0.000000 15 C 2.461496 2.758880 2.178522 3.317754 0.000000 16 H 3.292699 3.331299 2.492600 4.265230 1.071261 17 C 2.843441 3.276294 3.317842 2.178497 1.319342 18 H 3.836376 4.131710 4.265277 2.492667 2.116013 19 C 2.416506 3.157857 4.352059 2.826316 4.200119 20 C 1.516125 2.126062 2.826812 4.350615 3.820541 21 O 3.585383 4.287049 5.488957 2.981923 5.141462 22 O 2.447142 2.794324 2.981998 5.486951 4.531020 23 O 2.360533 3.076286 4.016055 4.014488 4.565098 16 17 18 19 20 16 H 0.000000 17 C 2.116019 0.000000 18 H 2.523940 1.071245 0.000000 19 C 5.228251 3.820650 4.638076 0.000000 20 C 4.638314 4.199721 5.227944 2.305980 0.000000 21 O 6.188819 4.531247 5.197079 1.189403 3.424600 22 O 5.197471 5.140834 6.188415 3.424399 1.189350 23 O 5.522932 4.564820 5.522460 1.383968 1.384263 21 22 23 21 O 0.000000 22 O 4.472104 0.000000 23 O 2.252936 2.252974 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 -0.978512 0.777896 1.421237 2 6 0 -1.097770 1.294704 -0.037955 3 6 0 -1.100538 -1.293153 -0.041256 4 6 0 -0.981187 -0.780714 1.419349 5 1 0 -0.078529 1.167103 1.881585 6 1 0 -1.818446 1.154191 1.988925 7 1 0 -0.083211 -1.174119 1.879987 8 1 0 -1.823284 -1.155515 1.984868 9 6 0 0.116123 0.768419 -0.850509 10 1 0 0.092652 1.184339 -1.847888 11 6 0 0.114961 -0.766966 -0.851759 12 1 0 0.091799 -1.181016 -1.849940 13 1 0 -1.122699 -2.372260 -0.072276 14 1 0 -1.117751 2.373949 -0.065738 15 6 0 -2.335627 -0.656726 -0.648216 16 1 0 -3.136086 -1.257698 -1.029921 17 6 0 -2.334372 0.662614 -0.646268 18 1 0 -3.133643 1.266237 -1.026229 19 6 0 1.427634 1.152160 -0.193468 20 6 0 1.425125 -1.153818 -0.194150 21 8 0 1.858890 2.234819 0.044328 22 8 0 1.853969 -2.237282 0.044079 23 8 0 2.111414 -0.001499 0.148417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2783696 0.9304689 0.6867753 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 838.4931617811 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002008 0.000409 -0.001971 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) = -605.718735028 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 -0.000014662 -0.000031280 -0.000097169 2 6 0.000007668 0.000008178 0.000143403 3 6 -0.000035679 -0.000062091 0.000037711 4 6 -0.000000108 0.000009275 -0.000083273 5 1 -0.000008593 0.000022213 0.000043473 6 1 0.000015885 -0.000002029 0.000029449 7 1 -0.000017069 -0.000013161 0.000023006 8 1 -0.000002102 -0.000014072 0.000032022 9 6 -0.000187653 0.000031049 0.000037905 10 1 0.000018673 0.000007332 -0.000012783 11 6 -0.000087439 -0.000019878 0.000003292 12 1 0.000012608 0.000009228 -0.000009942 13 1 0.000015590 -0.000007663 -0.000017678 14 1 0.000008201 0.000014097 -0.000025888 15 6 0.000146770 0.000123256 -0.000049520 16 1 -0.000014133 0.000049102 0.000024562 17 6 0.000120056 -0.000053647 -0.000079554 18 1 -0.000001897 -0.000061616 0.000011408 19 6 0.000120412 -0.000034497 -0.000077447 20 6 0.000013337 -0.000127222 0.000024436 21 8 -0.000016785 0.000013969 0.000021195 22 8 -0.000020399 0.000045318 -0.000003293 23 8 -0.000072682 0.000094138 0.000024683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187653 RMS 0.000057178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127007 RMS 0.000029493 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 6 7 8 9 10 11 12 13 DE= -2.43D-05 DEPred=-2.37D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 1.1207D+00 1.6144D-01 Trust test= 1.03D+00 RLast= 5.38D-02 DXMaxT set to 6.66D-01 ITU= 1 -1 1 1 0 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00543 0.01194 0.01411 0.01761 Eigenvalues --- 0.01983 0.02038 0.02869 0.02971 0.03339 Eigenvalues --- 0.03899 0.04399 0.04412 0.04697 0.04909 Eigenvalues --- 0.04989 0.05068 0.05135 0.05443 0.05505 Eigenvalues --- 0.05883 0.06634 0.07563 0.07833 0.07948 Eigenvalues --- 0.08731 0.08879 0.09747 0.10025 0.10752 Eigenvalues --- 0.12131 0.15209 0.15908 0.16024 0.19124 Eigenvalues --- 0.22685 0.23757 0.24084 0.24924 0.25089 Eigenvalues --- 0.25568 0.26107 0.26754 0.27790 0.28588 Eigenvalues --- 0.29372 0.30320 0.33677 0.35485 0.35498 Eigenvalues --- 0.35531 0.35581 0.35623 0.35644 0.35721 Eigenvalues --- 0.35754 0.35780 0.36069 0.44592 0.46686 Eigenvalues --- 0.57521 1.10232 1.10414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.99924044D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06313 -0.03335 -0.04686 0.00310 0.01398 Iteration 1 RMS(Cart)= 0.00102175 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93398 -0.00005 0.00005 -0.00035 -0.00029 2.93369 R2 2.94535 -0.00003 -0.00011 0.00000 -0.00011 2.94524 R3 2.04699 0.00002 -0.00002 0.00006 0.00004 2.04703 R4 2.04349 0.00003 0.00001 0.00007 0.00008 2.04357 R5 2.93410 0.00011 0.00013 0.00024 0.00036 2.93447 R6 2.04050 -0.00001 0.00000 -0.00002 -0.00002 2.04048 R7 2.86514 0.00012 0.00003 0.00046 0.00049 2.86563 R8 2.93377 -0.00002 0.00009 -0.00019 -0.00010 2.93366 R9 2.93439 0.00006 0.00010 0.00008 0.00018 2.93457 R10 2.04049 -0.00001 0.00000 -0.00001 -0.00001 2.04048 R11 2.86522 0.00011 0.00001 0.00037 0.00039 2.86561 R12 2.04695 0.00002 0.00000 0.00008 0.00009 2.04703 R13 2.04354 0.00001 0.00000 0.00003 0.00003 2.04357 R14 2.04257 0.00001 0.00002 0.00003 0.00005 2.04262 R15 2.90146 -0.00004 -0.00010 -0.00007 -0.00017 2.90128 R16 2.86530 -0.00004 0.00002 -0.00018 -0.00016 2.86514 R17 2.04260 0.00001 0.00000 0.00002 0.00001 2.04261 R18 2.86506 0.00001 0.00000 -0.00002 -0.00002 2.86504 R19 2.02439 0.00001 -0.00001 0.00003 0.00002 2.02441 R20 2.49319 0.00013 0.00007 0.00014 0.00021 2.49340 R21 2.02436 0.00002 0.00000 0.00005 0.00005 2.02441 R22 2.24765 -0.00001 0.00000 0.00000 0.00000 2.24765 R23 2.61532 0.00007 -0.00001 0.00018 0.00017 2.61549 R24 2.24755 0.00005 0.00000 0.00005 0.00004 2.24759 R25 2.61588 -0.00006 -0.00001 -0.00007 -0.00008 2.61580 A1 1.90879 0.00000 -0.00009 -0.00014 -0.00023 1.90856 A2 1.92158 0.00003 0.00015 0.00023 0.00039 1.92197 A3 1.89431 0.00001 0.00012 0.00001 0.00012 1.89443 A4 1.94040 -0.00003 -0.00003 -0.00020 -0.00023 1.94017 A5 1.92547 0.00000 -0.00011 0.00011 0.00000 1.92546 A6 1.87256 -0.00001 -0.00003 0.00000 -0.00003 1.87253 A7 1.89543 -0.00004 0.00018 -0.00033 -0.00015 1.89528 A8 1.93725 0.00001 0.00001 0.00012 0.00012 1.93737 A9 1.87649 0.00002 -0.00015 0.00016 0.00001 1.87650 A10 1.91749 0.00000 -0.00004 -0.00014 -0.00018 1.91731 A11 1.86124 0.00005 0.00013 0.00043 0.00056 1.86180 A12 1.97281 -0.00004 -0.00011 -0.00023 -0.00034 1.97247 A13 1.89551 -0.00004 0.00016 -0.00040 -0.00024 1.89527 A14 1.93743 0.00002 0.00002 0.00000 0.00002 1.93745 A15 1.87622 0.00001 0.00005 0.00029 0.00034 1.87656 A16 1.91742 -0.00001 -0.00008 -0.00008 -0.00015 1.91726 A17 1.86132 0.00007 -0.00001 0.00044 0.00042 1.86175 A18 1.97281 -0.00004 -0.00012 -0.00026 -0.00037 1.97243 A19 1.90853 0.00002 0.00001 0.00005 0.00006 1.90859 A20 1.94040 -0.00002 -0.00009 -0.00017 -0.00025 1.94015 A21 1.92548 -0.00002 -0.00011 0.00006 -0.00004 1.92544 A22 1.92191 0.00001 0.00009 -0.00005 0.00004 1.92195 A23 1.89414 0.00001 0.00016 0.00019 0.00035 1.89449 A24 1.87265 0.00000 -0.00006 -0.00008 -0.00014 1.87251 A25 1.91293 -0.00001 0.00004 -0.00018 -0.00013 1.91279 A26 1.91643 0.00000 0.00001 0.00000 0.00002 1.91644 A27 1.94302 0.00000 0.00010 -0.00005 0.00006 1.94307 A28 1.96495 0.00000 -0.00011 0.00000 -0.00011 1.96485 A29 1.89785 0.00000 -0.00002 0.00017 0.00015 1.89800 A30 1.82771 0.00000 -0.00003 0.00005 0.00003 1.82773 A31 1.91668 0.00000 -0.00011 -0.00017 -0.00028 1.91640 A32 1.91287 -0.00001 -0.00003 -0.00011 -0.00014 1.91272 A33 1.94290 0.00001 0.00015 0.00001 0.00015 1.94305 A34 1.96474 0.00001 -0.00001 0.00017 0.00016 1.96490 A35 1.82777 -0.00001 0.00001 0.00000 0.00001 1.82778 A36 1.89793 0.00000 0.00000 0.00011 0.00011 1.89804 A37 2.11278 -0.00003 -0.00001 -0.00022 -0.00023 2.11255 A38 2.00246 -0.00005 -0.00009 -0.00023 -0.00032 2.00214 A39 2.16788 0.00008 0.00010 0.00045 0.00055 2.16842 A40 2.00233 -0.00003 -0.00006 -0.00011 -0.00017 2.00216 A41 2.11289 -0.00004 -0.00003 -0.00030 -0.00034 2.11256 A42 2.16789 0.00007 0.00009 0.00042 0.00050 2.16840 A43 2.25316 0.00002 0.00002 0.00009 0.00010 2.25327 A44 1.90015 0.00002 0.00006 -0.00002 0.00004 1.90019 A45 2.12969 -0.00004 -0.00007 -0.00008 -0.00015 2.12954 A46 2.25352 -0.00002 0.00002 -0.00008 -0.00005 2.25347 A47 1.90008 0.00003 0.00004 0.00001 0.00005 1.90013 A48 2.12940 -0.00001 -0.00007 0.00007 0.00000 2.12940 A49 1.96907 -0.00004 -0.00008 -0.00005 -0.00013 1.96894 D1 -1.05114 -0.00001 0.00032 0.00026 0.00058 -1.05056 D2 3.12237 0.00001 0.00025 0.00057 0.00082 3.12320 D3 0.95647 0.00003 0.00049 0.00068 0.00117 0.95764 D4 1.08576 -0.00003 0.00032 0.00007 0.00040 1.08616 D5 -1.02391 -0.00001 0.00026 0.00038 0.00064 -1.02327 D6 3.09338 0.00001 0.00049 0.00049 0.00098 3.09436 D7 3.13060 -0.00002 0.00044 0.00021 0.00065 3.13124 D8 1.02092 0.00000 0.00038 0.00052 0.00089 1.02182 D9 -1.14497 0.00003 0.00061 0.00062 0.00124 -1.14374 D10 0.00115 0.00000 -0.00044 -0.00090 -0.00134 -0.00019 D11 2.12700 0.00001 -0.00038 -0.00104 -0.00142 2.12558 D12 -2.08079 -0.00002 -0.00058 -0.00120 -0.00178 -2.08257 D13 -2.12446 -0.00001 -0.00056 -0.00097 -0.00152 -2.12598 D14 0.00139 -0.00001 -0.00049 -0.00111 -0.00160 -0.00021 D15 2.07679 -0.00003 -0.00070 -0.00127 -0.00196 2.07482 D16 2.08345 0.00001 -0.00043 -0.00091 -0.00134 2.08211 D17 -2.07389 0.00002 -0.00036 -0.00105 -0.00141 -2.07530 D18 0.00151 -0.00001 -0.00057 -0.00121 -0.00178 -0.00027 D19 -3.06154 0.00001 0.00013 0.00073 0.00085 -3.06069 D20 1.05463 0.00002 0.00023 0.00084 0.00107 1.05570 D21 -0.96121 0.00001 0.00019 0.00080 0.00099 -0.96022 D22 -0.93973 0.00000 0.00022 0.00058 0.00080 -0.93893 D23 -3.10674 0.00001 0.00032 0.00069 0.00101 -3.10573 D24 1.16060 0.00000 0.00029 0.00065 0.00094 1.16154 D25 1.20412 -0.00002 0.00014 0.00048 0.00062 1.20475 D26 -0.96289 -0.00001 0.00024 0.00060 0.00084 -0.96206 D27 -2.97874 -0.00002 0.00021 0.00055 0.00076 -2.97798 D28 -1.01465 0.00000 -0.00028 0.00020 -0.00008 -1.01473 D29 2.11501 -0.00001 -0.00066 -0.00007 -0.00073 2.11428 D30 1.01556 -0.00001 -0.00008 0.00011 0.00003 1.01559 D31 -2.13797 -0.00002 -0.00046 -0.00017 -0.00062 -2.13859 D32 3.12438 -0.00001 -0.00011 0.00009 -0.00002 3.12436 D33 -0.02914 -0.00001 -0.00049 -0.00018 -0.00068 -0.02981 D34 1.04954 0.00003 0.00028 0.00095 0.00123 1.05077 D35 -1.08741 0.00004 0.00032 0.00116 0.00148 -1.08593 D36 -3.13244 0.00003 0.00025 0.00117 0.00143 -3.13101 D37 -3.12389 0.00000 0.00030 0.00060 0.00090 -3.12299 D38 1.02234 0.00001 0.00034 0.00081 0.00115 1.02349 D39 -1.02269 0.00000 0.00027 0.00082 0.00109 -1.02159 D40 -0.95807 -0.00004 0.00019 0.00049 0.00068 -0.95739 D41 -3.09502 -0.00003 0.00023 0.00069 0.00093 -3.09409 D42 1.14314 -0.00004 0.00016 0.00071 0.00087 1.14401 D43 -1.05591 -0.00001 0.00028 0.00019 0.00047 -1.05544 D44 3.06041 -0.00001 0.00038 0.00016 0.00054 3.06095 D45 0.96010 -0.00001 0.00031 0.00009 0.00040 0.96050 D46 3.10523 0.00000 0.00020 0.00048 0.00069 3.10592 D47 0.93836 0.00000 0.00031 0.00045 0.00076 0.93912 D48 -1.16195 0.00000 0.00024 0.00038 0.00062 -1.16133 D49 0.96138 0.00002 0.00040 0.00057 0.00097 0.96235 D50 -1.20549 0.00002 0.00051 0.00054 0.00104 -1.20445 D51 2.97738 0.00002 0.00044 0.00046 0.00090 2.97829 D52 -2.11460 0.00000 0.00007 0.00019 0.00026 -2.11434 D53 1.01459 0.00000 -0.00001 0.00021 0.00020 1.01479 D54 2.13838 0.00001 -0.00013 0.00028 0.00016 2.13854 D55 -1.01562 0.00001 -0.00021 0.00030 0.00010 -1.01552 D56 0.02959 0.00000 0.00005 0.00024 0.00029 0.02988 D57 -3.12441 0.00000 -0.00003 0.00026 0.00023 -3.12418 D58 0.00099 0.00001 -0.00039 -0.00079 -0.00119 -0.00020 D59 2.13739 -0.00001 -0.00052 -0.00094 -0.00146 2.13593 D60 -2.08682 0.00000 -0.00052 -0.00071 -0.00123 -2.08805 D61 -2.13546 0.00002 -0.00038 -0.00057 -0.00096 -2.13641 D62 0.00094 0.00000 -0.00051 -0.00072 -0.00122 -0.00028 D63 2.05992 0.00001 -0.00051 -0.00049 -0.00100 2.05892 D64 2.08877 0.00001 -0.00028 -0.00081 -0.00110 2.08767 D65 -2.05802 0.00000 -0.00041 -0.00096 -0.00137 -2.05939 D66 0.00096 0.00000 -0.00041 -0.00074 -0.00114 -0.00018 D67 -1.05107 0.00001 0.00019 0.00106 0.00126 -1.04981 D68 2.06992 0.00001 0.00042 0.00080 0.00122 2.07114 D69 1.05812 0.00000 0.00030 0.00093 0.00123 1.05935 D70 -2.10407 0.00000 0.00052 0.00067 0.00119 -2.10288 D71 -3.12093 0.00000 0.00014 0.00105 0.00119 -3.11974 D72 0.00006 0.00000 0.00037 0.00079 0.00116 0.00122 D73 1.04879 0.00001 0.00045 0.00088 0.00133 1.05012 D74 -2.07184 0.00000 0.00038 0.00066 0.00104 -2.07080 D75 3.11893 0.00001 0.00040 0.00068 0.00109 3.12002 D76 -0.00170 0.00000 0.00033 0.00046 0.00079 -0.00091 D77 -1.06030 0.00001 0.00040 0.00094 0.00134 -1.05896 D78 2.10225 0.00000 0.00032 0.00072 0.00105 2.10330 D79 0.00044 -0.00001 0.00005 -0.00058 -0.00052 -0.00009 D80 -3.12880 -0.00001 0.00045 -0.00029 0.00016 -3.12864 D81 3.12918 -0.00001 -0.00003 -0.00056 -0.00059 3.12859 D82 -0.00006 -0.00001 0.00036 -0.00027 0.00009 0.00004 D83 -0.00121 -0.00001 -0.00017 -0.00054 -0.00071 -0.00191 D84 3.12153 -0.00001 0.00003 -0.00077 -0.00074 3.12079 D85 0.00186 0.00001 -0.00011 0.00004 -0.00007 0.00179 D86 -3.12055 0.00000 -0.00018 -0.00016 -0.00034 -3.12089 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005915 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-4.106035D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994787 -0.848031 1.288014 2 6 0 1.066312 -1.222159 -0.216973 3 6 0 0.889202 1.348345 0.020096 4 6 0 0.887937 0.700287 1.430788 5 1 0 0.152151 -1.342950 1.755381 6 1 0 1.890202 -1.209186 1.775095 7 1 0 -0.008434 0.982391 1.969630 8 1 0 1.731730 1.085239 1.986909 9 6 0 -0.225902 -0.717307 -0.914583 10 1 0 -0.230880 -1.040364 -1.946071 11 6 0 -0.330940 0.807932 -0.774088 12 1 0 -0.392423 1.309496 -1.729601 13 1 0 0.834691 2.424575 0.088469 14 1 0 1.159560 -2.290104 -0.346273 15 6 0 2.129595 0.862438 -0.704353 16 1 0 2.863436 1.553260 -1.067489 17 6 0 2.219881 -0.448354 -0.825297 18 1 0 3.036244 -0.955168 -1.298914 19 6 0 -1.467799 -1.253721 -0.229953 20 6 0 -1.625633 1.037116 -0.019202 21 8 0 -1.808366 -2.382117 -0.070529 22 8 0 -2.114711 2.060668 0.338222 23 8 0 -2.209802 -0.188556 0.250125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552441 0.000000 3 C 2.538273 2.587482 0.000000 4 C 1.558553 2.538253 1.552428 0.000000 5 H 1.083242 2.177260 3.285959 2.195805 0.000000 6 H 1.081410 2.155758 3.259292 2.183842 1.743302 7 H 2.195790 3.285780 2.177235 1.083243 2.340705 8 H 2.183821 3.259442 2.155790 1.081409 2.905990 9 C 2.521627 1.552854 2.526657 2.958205 2.768224 10 H 3.463893 2.169225 3.290339 3.960403 3.733499 11 C 2.958383 2.526650 1.552907 2.521652 3.355277 12 H 3.960464 3.290172 2.169220 3.463888 4.413291 13 H 3.489196 3.666826 1.079777 2.185824 4.175968 14 H 2.185777 1.079778 3.666829 3.489150 2.515735 15 C 2.860598 2.390326 1.516413 2.475245 3.850236 16 H 3.847913 3.414085 2.263279 3.297202 4.869054 17 C 2.475213 1.516428 2.390298 2.860658 3.425741 18 H 3.297153 2.263296 3.414052 3.847989 4.218658 19 C 2.921153 2.534341 3.519761 3.482197 2.563933 20 C 3.482699 3.519944 2.534324 2.921294 3.460402 21 O 3.472280 3.103341 4.604501 4.361790 2.873577 22 O 4.362524 4.604792 3.103562 3.472785 4.328005 23 O 3.432421 3.466907 3.466815 3.432200 3.029397 6 7 8 9 10 6 H 0.000000 7 H 2.906144 0.000000 8 H 2.309624 1.743287 0.000000 9 C 3.457486 3.354839 3.937023 0.000000 10 H 4.286556 4.412905 4.882454 1.080906 0.000000 11 C 3.937076 2.768110 3.457544 1.535293 2.190834 12 H 4.882318 3.733464 4.286580 2.190870 2.365333 13 H 4.142829 2.515855 2.490497 3.464447 4.156994 14 H 2.490467 4.175744 4.142954 2.171675 2.460594 15 C 3.239845 3.425747 2.729621 2.843968 3.276334 16 H 4.081491 4.218722 3.290767 3.837037 4.132019 17 C 2.729393 3.850199 3.240170 2.462145 2.759137 18 H 3.290511 4.869042 4.081869 3.293308 3.331691 19 C 3.911313 3.459494 4.541167 1.516168 2.126158 20 C 4.541637 2.563938 3.911353 2.416393 3.158177 21 O 4.296684 4.326883 5.365435 2.447083 2.793998 22 O 5.366179 2.874121 4.297062 3.585285 4.287565 23 O 4.491910 3.028834 4.491620 2.360505 3.076522 11 12 13 14 15 11 C 0.000000 12 H 1.080904 0.000000 13 H 2.171690 2.460608 0.000000 14 H 3.464455 4.156846 4.745814 0.000000 15 C 2.462127 2.758908 2.178443 3.317788 0.000000 16 H 3.293271 3.331431 2.492234 4.265535 1.071272 17 C 2.843864 3.275963 3.317746 2.178483 1.319452 18 H 3.836912 4.131580 4.265481 2.492292 2.116414 19 C 2.416390 3.158395 4.351174 2.826771 4.200527 20 C 1.516116 2.126138 2.826629 4.351399 3.821215 21 O 3.585275 4.287823 5.487743 2.982128 5.141635 22 O 2.447125 2.793998 2.982244 5.488042 4.531760 23 O 2.360535 3.076742 4.015412 4.015570 4.565741 16 17 18 19 20 16 H 0.000000 17 C 2.116430 0.000000 18 H 2.525001 1.071271 0.000000 19 C 5.228785 3.821260 4.638772 0.000000 20 C 4.638647 4.200522 5.228762 2.305918 0.000000 21 O 6.189253 4.531654 5.197629 1.189404 3.424497 22 O 5.197637 5.141756 6.189331 3.424397 1.189373 23 O 5.523384 4.565755 5.523424 1.384059 1.384219 21 22 23 21 O 0.000000 22 O 4.472054 0.000000 23 O 2.252927 2.252957 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 -0.979735 0.779522 1.420028 2 6 0 -1.099457 1.293621 -0.039918 3 6 0 -1.099089 -1.293860 -0.039310 4 6 0 -0.979346 -0.779031 1.420362 5 1 0 -0.080682 1.170932 1.880370 6 1 0 -1.820653 1.154984 1.986890 7 1 0 -0.079994 -1.169774 1.880690 8 1 0 -1.819933 -1.154640 1.987617 9 6 0 0.115574 0.767528 -0.851262 10 1 0 0.092179 1.182395 -1.849108 11 6 0 0.115731 -0.767765 -0.851070 12 1 0 0.092139 -1.182938 -1.848781 13 1 0 -1.120058 -2.373035 -0.068658 14 1 0 -1.120750 2.372779 -0.069694 15 6 0 -2.335552 -0.660181 -0.646862 16 1 0 -3.135315 -1.263171 -1.026871 17 6 0 -2.335713 0.659271 -0.647226 18 1 0 -3.135652 1.261830 -1.027546 19 6 0 1.426294 1.153030 -0.193866 20 6 0 1.426588 -1.152889 -0.193847 21 8 0 1.856073 2.236221 0.044183 22 8 0 1.856889 -2.235833 0.044232 23 8 0 2.111659 0.000257 0.148200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784774 0.9303327 0.6867050 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 838.4744163058 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000456 -0.000050 -0.000515 Ang= 0.08 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) = -605.718735395 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 0.000023926 -0.000018105 -0.000021181 2 6 -0.000010212 -0.000030546 0.000032816 3 6 -0.000027211 0.000020324 0.000021423 4 6 0.000019354 0.000024346 -0.000003727 5 1 0.000009325 -0.000004344 -0.000003216 6 1 -0.000003754 0.000003513 0.000008641 7 1 0.000007328 0.000005617 0.000000235 8 1 -0.000001669 -0.000000384 0.000004248 9 6 -0.000009522 0.000015793 -0.000015053 10 1 -0.000002747 -0.000000262 -0.000000648 11 6 0.000027454 0.000002203 -0.000013685 12 1 -0.000006206 -0.000002665 -0.000001118 13 1 0.000001369 0.000002628 -0.000000027 14 1 0.000002576 0.000000702 -0.000009883 15 6 -0.000020237 -0.000035609 -0.000003076 16 1 -0.000011302 0.000008169 0.000007307 17 6 -0.000015386 0.000024977 0.000010142 18 1 -0.000010887 -0.000013411 0.000004364 19 6 0.000047903 -0.000058751 -0.000026873 20 6 -0.000010014 -0.000027881 0.000009560 21 8 -0.000004247 0.000015841 0.000001533 22 8 0.000000086 0.000014912 -0.000001711 23 8 -0.000005927 0.000052932 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058751 RMS 0.000017876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041309 RMS 0.000009191 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 6 7 8 9 10 11 12 13 14 DE= -3.67D-07 DEPred=-4.11D-07 R= 8.95D-01 Trust test= 8.95D-01 RLast= 9.41D-03 DXMaxT set to 6.66D-01 ITU= 0 1 -1 1 1 0 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00543 0.01188 0.01395 0.01761 Eigenvalues --- 0.01998 0.02038 0.02869 0.02983 0.03330 Eigenvalues --- 0.03891 0.04387 0.04416 0.04711 0.04909 Eigenvalues --- 0.04954 0.05038 0.05160 0.05484 0.05510 Eigenvalues --- 0.05884 0.06747 0.07570 0.07822 0.07969 Eigenvalues --- 0.08674 0.09026 0.09649 0.10427 0.10755 Eigenvalues --- 0.12201 0.13930 0.15922 0.16028 0.19146 Eigenvalues --- 0.22758 0.23738 0.24182 0.24738 0.25123 Eigenvalues --- 0.26038 0.26723 0.26733 0.27408 0.29313 Eigenvalues --- 0.29657 0.30365 0.34294 0.35490 0.35498 Eigenvalues --- 0.35540 0.35594 0.35621 0.35642 0.35743 Eigenvalues --- 0.35766 0.35825 0.36202 0.44705 0.46107 Eigenvalues --- 0.57827 1.10156 1.10378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.89439119D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86016 0.20739 -0.01959 -0.03691 -0.01106 Iteration 1 RMS(Cart)= 0.00016583 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93369 -0.00001 0.00001 -0.00007 -0.00006 2.93363 R2 2.94524 0.00003 -0.00004 0.00012 0.00008 2.94532 R3 2.04703 -0.00001 0.00000 0.00000 -0.00001 2.04702 R4 2.04357 0.00000 -0.00001 0.00001 0.00001 2.04358 R5 2.93447 0.00001 0.00001 0.00004 0.00005 2.93452 R6 2.04048 0.00000 0.00002 -0.00002 0.00000 2.04049 R7 2.86563 -0.00003 -0.00009 0.00005 -0.00004 2.86560 R8 2.93366 0.00000 0.00001 -0.00005 -0.00004 2.93362 R9 2.93457 -0.00001 -0.00001 -0.00002 -0.00003 2.93454 R10 2.04048 0.00000 0.00001 -0.00001 0.00000 2.04049 R11 2.86561 -0.00002 -0.00006 0.00005 -0.00001 2.86560 R12 2.04703 0.00000 -0.00002 0.00001 -0.00001 2.04703 R13 2.04357 0.00000 0.00000 0.00001 0.00000 2.04357 R14 2.04262 0.00000 -0.00001 0.00001 0.00000 2.04262 R15 2.90128 0.00001 -0.00001 0.00000 -0.00001 2.90128 R16 2.86514 -0.00002 -0.00001 -0.00007 -0.00009 2.86506 R17 2.04261 0.00000 0.00000 0.00000 0.00001 2.04262 R18 2.86504 0.00000 0.00000 -0.00001 -0.00001 2.86503 R19 2.02441 0.00000 -0.00003 0.00002 -0.00001 2.02440 R20 2.49340 -0.00001 -0.00005 0.00003 -0.00002 2.49338 R21 2.02441 0.00000 -0.00004 0.00003 0.00000 2.02441 R22 2.24765 -0.00001 0.00000 -0.00001 -0.00001 2.24764 R23 2.61549 0.00004 -0.00001 0.00011 0.00010 2.61559 R24 2.24759 0.00001 0.00000 0.00002 0.00001 2.24760 R25 2.61580 -0.00002 -0.00001 -0.00004 -0.00005 2.61574 A1 1.90856 0.00000 0.00003 0.00000 0.00004 1.90859 A2 1.92197 0.00000 -0.00003 0.00002 -0.00001 1.92195 A3 1.89443 0.00001 0.00003 0.00004 0.00007 1.89449 A4 1.94017 0.00000 0.00006 -0.00003 0.00002 1.94019 A5 1.92546 0.00000 -0.00003 -0.00001 -0.00004 1.92542 A6 1.87253 0.00000 -0.00005 -0.00001 -0.00007 1.87246 A7 1.89528 0.00002 0.00010 0.00005 0.00015 1.89544 A8 1.93737 0.00000 0.00003 0.00008 0.00011 1.93748 A9 1.87650 -0.00001 0.00001 -0.00009 -0.00008 1.87643 A10 1.91731 0.00000 -0.00003 0.00003 0.00000 1.91731 A11 1.86180 -0.00002 -0.00011 -0.00005 -0.00016 1.86164 A12 1.97247 0.00000 -0.00001 -0.00002 -0.00003 1.97244 A13 1.89527 0.00003 0.00008 0.00007 0.00015 1.89542 A14 1.93745 0.00000 0.00005 -0.00002 0.00003 1.93749 A15 1.87656 -0.00001 -0.00006 -0.00005 -0.00011 1.87645 A16 1.91726 0.00000 -0.00003 0.00007 0.00004 1.91730 A17 1.86175 -0.00002 -0.00004 -0.00008 -0.00012 1.86163 A18 1.97243 0.00001 0.00000 0.00001 0.00001 1.97244 A19 1.90859 -0.00001 -0.00003 0.00004 0.00001 1.90860 A20 1.94015 0.00000 0.00006 -0.00001 0.00005 1.94020 A21 1.92544 0.00000 -0.00002 0.00000 -0.00002 1.92542 A22 1.92195 0.00000 0.00001 -0.00001 0.00000 1.92194 A23 1.89449 0.00001 0.00000 0.00002 0.00002 1.89451 A24 1.87251 0.00000 -0.00003 -0.00002 -0.00005 1.87245 A25 1.91279 0.00000 -0.00003 0.00000 -0.00003 1.91276 A26 1.91644 0.00000 -0.00005 0.00007 0.00001 1.91646 A27 1.94307 0.00000 0.00005 -0.00005 -0.00001 1.94307 A28 1.96485 0.00000 0.00005 -0.00005 0.00000 1.96485 A29 1.89800 0.00000 -0.00002 0.00001 -0.00001 1.89799 A30 1.82773 0.00000 0.00001 0.00002 0.00003 1.82777 A31 1.91640 0.00000 0.00004 0.00000 0.00004 1.91645 A32 1.91272 0.00000 0.00003 -0.00001 0.00003 1.91275 A33 1.94305 0.00000 0.00002 -0.00001 0.00002 1.94307 A34 1.96490 0.00000 -0.00004 0.00001 -0.00004 1.96486 A35 1.82778 0.00000 -0.00001 0.00002 0.00000 1.82778 A36 1.89804 0.00000 -0.00004 -0.00001 -0.00005 1.89798 A37 2.11255 -0.00002 -0.00005 -0.00009 -0.00015 2.11240 A38 2.00214 0.00001 0.00002 0.00003 0.00005 2.00219 A39 2.16842 0.00001 0.00003 0.00007 0.00010 2.16852 A40 2.00216 0.00001 0.00001 0.00002 0.00003 2.00219 A41 2.11256 -0.00002 -0.00006 -0.00009 -0.00015 2.11240 A42 2.16840 0.00001 0.00005 0.00007 0.00013 2.16852 A43 2.25327 0.00002 0.00002 0.00005 0.00007 2.25333 A44 1.90019 -0.00001 0.00000 -0.00004 -0.00004 1.90015 A45 2.12954 0.00000 -0.00001 -0.00001 -0.00003 2.12952 A46 2.25347 -0.00001 0.00002 -0.00005 -0.00003 2.25344 A47 1.90013 0.00000 0.00001 -0.00002 -0.00002 1.90011 A48 2.12940 0.00001 -0.00002 0.00007 0.00005 2.12945 A49 1.96894 0.00001 0.00000 0.00002 0.00002 1.96896 D1 -1.05056 0.00001 -0.00007 0.00015 0.00008 -1.05048 D2 3.12320 0.00000 -0.00012 0.00003 -0.00009 3.12311 D3 0.95764 0.00000 -0.00014 0.00007 -0.00007 0.95757 D4 1.08616 0.00002 0.00000 0.00012 0.00012 1.08628 D5 -1.02327 0.00000 -0.00004 0.00000 -0.00005 -1.02331 D6 3.09436 0.00000 -0.00007 0.00004 -0.00003 3.09433 D7 3.13124 0.00001 -0.00006 0.00013 0.00007 3.13131 D8 1.02182 0.00000 -0.00011 0.00002 -0.00010 1.02172 D9 -1.14374 0.00000 -0.00013 0.00006 -0.00008 -1.14382 D10 -0.00019 0.00000 0.00018 -0.00006 0.00012 -0.00007 D11 2.12558 0.00000 0.00021 -0.00006 0.00015 2.12573 D12 -2.08257 0.00000 0.00021 -0.00011 0.00010 -2.08247 D13 -2.12598 0.00000 0.00016 -0.00006 0.00010 -2.12588 D14 -0.00021 0.00000 0.00019 -0.00006 0.00013 -0.00008 D15 2.07482 0.00000 0.00019 -0.00011 0.00008 2.07490 D16 2.08211 0.00001 0.00022 -0.00002 0.00020 2.08231 D17 -2.07530 0.00000 0.00025 -0.00002 0.00023 -2.07507 D18 -0.00027 0.00000 0.00024 -0.00006 0.00018 -0.00009 D19 -3.06069 -0.00001 -0.00021 -0.00004 -0.00024 -3.06093 D20 1.05570 -0.00001 -0.00021 -0.00003 -0.00023 1.05546 D21 -0.96022 -0.00002 -0.00022 -0.00006 -0.00028 -0.96050 D22 -0.93893 0.00001 -0.00012 0.00011 -0.00001 -0.93894 D23 -3.10573 0.00000 -0.00012 0.00012 0.00000 -3.10573 D24 1.16154 0.00000 -0.00013 0.00008 -0.00005 1.16148 D25 1.20475 0.00000 -0.00021 0.00006 -0.00015 1.20460 D26 -0.96206 0.00000 -0.00022 0.00008 -0.00014 -0.96220 D27 -2.97798 0.00000 -0.00023 0.00004 -0.00019 -2.97816 D28 -1.01473 -0.00001 0.00004 -0.00009 -0.00004 -1.01478 D29 2.11428 0.00000 0.00007 -0.00008 -0.00001 2.11427 D30 1.01559 0.00001 0.00011 -0.00010 0.00002 1.01560 D31 -2.13859 0.00001 0.00015 -0.00009 0.00005 -2.13853 D32 3.12436 0.00000 0.00000 -0.00011 -0.00011 3.12425 D33 -0.02981 0.00000 0.00003 -0.00010 -0.00007 -0.02989 D34 1.05077 -0.00001 -0.00017 -0.00003 -0.00020 1.05057 D35 -1.08593 -0.00001 -0.00023 -0.00003 -0.00026 -1.08619 D36 -3.13101 -0.00001 -0.00021 0.00000 -0.00021 -3.13122 D37 -3.12299 0.00000 -0.00013 0.00009 -0.00003 -3.12303 D38 1.02349 0.00000 -0.00019 0.00009 -0.00010 1.02339 D39 -1.02159 0.00000 -0.00016 0.00012 -0.00004 -1.02163 D40 -0.95739 0.00000 -0.00014 0.00006 -0.00007 -0.95747 D41 -3.09409 0.00000 -0.00020 0.00006 -0.00014 -3.09423 D42 1.14401 0.00001 -0.00017 0.00009 -0.00008 1.14393 D43 -1.05544 0.00001 -0.00010 0.00013 0.00003 -1.05541 D44 3.06095 0.00001 -0.00009 0.00013 0.00003 3.06098 D45 0.96050 0.00001 -0.00008 0.00015 0.00007 0.96057 D46 3.10592 0.00000 -0.00019 0.00007 -0.00012 3.10579 D47 0.93912 0.00000 -0.00019 0.00006 -0.00013 0.93900 D48 -1.16133 0.00000 -0.00017 0.00009 -0.00008 -1.16141 D49 0.96235 0.00000 -0.00015 0.00007 -0.00008 0.96226 D50 -1.20445 0.00000 -0.00015 0.00006 -0.00009 -1.20453 D51 2.97829 0.00000 -0.00013 0.00009 -0.00004 2.97824 D52 -2.11434 0.00001 -0.00006 0.00011 0.00005 -2.11429 D53 1.01479 0.00001 0.00006 -0.00007 -0.00001 1.01478 D54 2.13854 -0.00001 -0.00010 0.00009 -0.00001 2.13852 D55 -1.01552 -0.00001 0.00001 -0.00008 -0.00007 -1.01559 D56 0.02988 0.00000 -0.00004 0.00006 0.00002 0.02989 D57 -3.12418 0.00000 0.00008 -0.00012 -0.00004 -3.12422 D58 -0.00020 0.00000 0.00023 -0.00008 0.00015 -0.00005 D59 2.13593 0.00000 0.00027 -0.00008 0.00019 2.13612 D60 -2.08805 0.00000 0.00019 -0.00008 0.00011 -2.08795 D61 -2.13641 0.00000 0.00027 -0.00009 0.00018 -2.13623 D62 -0.00028 0.00000 0.00031 -0.00010 0.00022 -0.00007 D63 2.05892 0.00000 0.00023 -0.00010 0.00013 2.05905 D64 2.08767 0.00000 0.00027 -0.00010 0.00017 2.08784 D65 -2.05939 0.00000 0.00031 -0.00010 0.00021 -2.05918 D66 -0.00018 0.00000 0.00023 -0.00010 0.00013 -0.00006 D67 -1.04981 0.00000 -0.00023 0.00018 -0.00005 -1.04986 D68 2.07114 0.00000 -0.00023 0.00020 -0.00003 2.07111 D69 1.05935 0.00000 -0.00025 0.00015 -0.00009 1.05925 D70 -2.10288 0.00000 -0.00025 0.00017 -0.00008 -2.10296 D71 -3.11974 0.00000 -0.00020 0.00012 -0.00008 -3.11982 D72 0.00122 0.00000 -0.00020 0.00014 -0.00006 0.00115 D73 1.05012 0.00000 -0.00029 0.00012 -0.00017 1.04995 D74 -2.07080 0.00000 -0.00024 0.00002 -0.00021 -2.07101 D75 3.12002 0.00000 -0.00024 0.00012 -0.00011 3.11991 D76 -0.00091 0.00000 -0.00018 0.00003 -0.00015 -0.00106 D77 -1.05896 0.00000 -0.00032 0.00014 -0.00018 -1.05914 D78 2.10330 0.00000 -0.00026 0.00004 -0.00022 2.10308 D79 -0.00009 0.00000 -0.00001 0.00007 0.00007 -0.00002 D80 -3.12864 0.00000 -0.00004 0.00007 0.00003 -3.12861 D81 3.12859 0.00000 0.00012 -0.00011 0.00001 3.12860 D82 0.00004 0.00000 0.00008 -0.00012 -0.00003 0.00001 D83 -0.00191 0.00000 0.00010 -0.00013 -0.00003 -0.00195 D84 3.12079 0.00000 0.00009 -0.00011 -0.00002 3.12077 D85 0.00179 0.00000 0.00006 0.00006 0.00012 0.00191 D86 -3.12089 0.00000 0.00011 -0.00002 0.00008 -3.12081 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-3.889869D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5524 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5586 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0832 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0814 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5529 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0798 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5164 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5524 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5529 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0798 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5164 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0832 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0814 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0809 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5353 -DE/DX = 0.0 ! ! R16 R(9,19) 1.5162 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0809 -DE/DX = 0.0 ! ! R18 R(11,20) 1.5161 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0713 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3195 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0713 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1894 -DE/DX = 0.0 ! ! R23 R(19,23) 1.3841 -DE/DX = 0.0 ! ! R24 R(20,22) 1.1894 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3842 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.3523 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.1205 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.5427 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.1637 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.3209 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.288 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.5917 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.0031 -DE/DX = 0.0 ! ! A9 A(1,2,17) 107.5157 -DE/DX = 0.0 ! ! A10 A(9,2,14) 109.8536 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.6734 -DE/DX = 0.0 ! ! A12 A(14,2,17) 113.0141 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.5912 -DE/DX = 0.0 ! ! A14 A(4,3,13) 111.0079 -DE/DX = 0.0 ! ! A15 A(4,3,15) 107.5191 -DE/DX = 0.0 ! ! A16 A(11,3,13) 109.8511 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.6702 -DE/DX = 0.0 ! ! A18 A(13,3,15) 113.012 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.3542 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.1625 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.3193 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.1194 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.5462 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.2867 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.595 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.8041 -DE/DX = 0.0 ! ! A27 A(2,9,19) 111.33 -DE/DX = 0.0 ! ! A28 A(10,9,11) 112.5774 -DE/DX = 0.0 ! ! A29 A(10,9,19) 108.7473 -DE/DX = 0.0 ! ! A30 A(11,9,19) 104.7213 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.8017 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.591 -DE/DX = 0.0 ! ! A33 A(3,11,20) 111.3288 -DE/DX = 0.0 ! ! A34 A(9,11,12) 112.5805 -DE/DX = 0.0 ! ! A35 A(9,11,20) 104.724 -DE/DX = 0.0 ! ! A36 A(12,11,20) 108.7494 -DE/DX = 0.0 ! ! A37 A(3,15,16) 121.0401 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.7141 -DE/DX = 0.0 ! ! A39 A(16,15,17) 124.2416 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.7152 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.0405 -DE/DX = 0.0 ! ! A42 A(15,17,18) 124.24 -DE/DX = 0.0 ! ! A43 A(9,19,21) 129.1026 -DE/DX = 0.0 ! ! A44 A(9,19,23) 108.8731 -DE/DX = 0.0 ! ! A45 A(21,19,23) 122.0137 -DE/DX = 0.0 ! ! A46 A(11,20,22) 129.1143 -DE/DX = 0.0 ! ! A47 A(11,20,23) 108.8695 -DE/DX = 0.0 ! ! A48 A(22,20,23) 122.0056 -DE/DX = 0.0 ! ! A49 A(19,23,20) 112.812 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -60.1927 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.9461 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 54.8688 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 62.2324 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -58.6289 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 177.2939 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 179.4071 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 58.5458 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -65.5314 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.011 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 121.787 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.3226 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.8099 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0119 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.8785 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.2962 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.9058 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0154 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -175.3644 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 60.4869 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -55.0167 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -53.7966 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -177.9453 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) 66.5511 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 69.0269 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -55.1218 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) -170.6254 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -58.14 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 121.1391 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 58.1888 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -122.5321 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.0127 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -1.7082 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 60.2048 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -62.2192 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -179.3937 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.9344 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 58.6415 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -58.533 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -54.8545 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -177.2786 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 65.547 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -60.4722 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 175.3795 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) 55.0326 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 177.956 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 53.8077 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) -66.5392 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 55.1385 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -69.0097 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) 170.6433 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -121.1426 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 58.1433 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 122.5291 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -58.185 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 1.7117 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.0023 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0115 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 122.3796 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) -119.6366 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -122.4074 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) -0.0162 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) 117.9675 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) 119.6147 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) -117.9942 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) -0.0104 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) -60.1499 -DE/DX = 0.0 ! ! D68 D(2,9,19,23) 118.6677 -DE/DX = 0.0 ! ! D69 D(10,9,19,21) 60.6962 -DE/DX = 0.0 ! ! D70 D(10,9,19,23) -120.4862 -DE/DX = 0.0 ! ! D71 D(11,9,19,21) -178.7479 -DE/DX = 0.0 ! ! D72 D(11,9,19,23) 0.0696 -DE/DX = 0.0 ! ! D73 D(3,11,20,22) 60.1677 -DE/DX = 0.0 ! ! D74 D(3,11,20,23) -118.6481 -DE/DX = 0.0 ! ! D75 D(9,11,20,22) 178.7639 -DE/DX = 0.0 ! ! D76 D(9,11,20,23) -0.0519 -DE/DX = 0.0 ! ! D77 D(12,11,20,22) -60.6741 -DE/DX = 0.0 ! ! D78 D(12,11,20,23) 120.5102 -DE/DX = 0.0 ! ! D79 D(3,15,17,2) -0.005 -DE/DX = 0.0 ! ! D80 D(3,15,17,18) -179.2578 -DE/DX = 0.0 ! ! D81 D(16,15,17,2) 179.2549 -DE/DX = 0.0 ! ! D82 D(16,15,17,18) 0.0021 -DE/DX = 0.0 ! ! D83 D(9,19,23,20) -0.1097 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 178.8081 -DE/DX = 0.0 ! ! D85 D(11,20,23,19) 0.1026 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -178.8138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994787 -0.848031 1.288014 2 6 0 1.066312 -1.222159 -0.216973 3 6 0 0.889202 1.348345 0.020096 4 6 0 0.887937 0.700287 1.430788 5 1 0 0.152151 -1.342950 1.755381 6 1 0 1.890202 -1.209186 1.775095 7 1 0 -0.008434 0.982391 1.969630 8 1 0 1.731730 1.085239 1.986909 9 6 0 -0.225902 -0.717307 -0.914583 10 1 0 -0.230880 -1.040364 -1.946071 11 6 0 -0.330940 0.807932 -0.774088 12 1 0 -0.392423 1.309496 -1.729601 13 1 0 0.834691 2.424575 0.088469 14 1 0 1.159560 -2.290104 -0.346273 15 6 0 2.129595 0.862438 -0.704353 16 1 0 2.863436 1.553260 -1.067489 17 6 0 2.219881 -0.448354 -0.825297 18 1 0 3.036244 -0.955168 -1.298914 19 6 0 -1.467799 -1.253721 -0.229953 20 6 0 -1.625633 1.037116 -0.019202 21 8 0 -1.808366 -2.382117 -0.070529 22 8 0 -2.114711 2.060668 0.338222 23 8 0 -2.209802 -0.188556 0.250125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552441 0.000000 3 C 2.538273 2.587482 0.000000 4 C 1.558553 2.538253 1.552428 0.000000 5 H 1.083242 2.177260 3.285959 2.195805 0.000000 6 H 1.081410 2.155758 3.259292 2.183842 1.743302 7 H 2.195790 3.285780 2.177235 1.083243 2.340705 8 H 2.183821 3.259442 2.155790 1.081409 2.905990 9 C 2.521627 1.552854 2.526657 2.958205 2.768224 10 H 3.463893 2.169225 3.290339 3.960403 3.733499 11 C 2.958383 2.526650 1.552907 2.521652 3.355277 12 H 3.960464 3.290172 2.169220 3.463888 4.413291 13 H 3.489196 3.666826 1.079777 2.185824 4.175968 14 H 2.185777 1.079778 3.666829 3.489150 2.515735 15 C 2.860598 2.390326 1.516413 2.475245 3.850236 16 H 3.847913 3.414085 2.263279 3.297202 4.869054 17 C 2.475213 1.516428 2.390298 2.860658 3.425741 18 H 3.297153 2.263296 3.414052 3.847989 4.218658 19 C 2.921153 2.534341 3.519761 3.482197 2.563933 20 C 3.482699 3.519944 2.534324 2.921294 3.460402 21 O 3.472280 3.103341 4.604501 4.361790 2.873577 22 O 4.362524 4.604792 3.103562 3.472785 4.328005 23 O 3.432421 3.466907 3.466815 3.432200 3.029397 6 7 8 9 10 6 H 0.000000 7 H 2.906144 0.000000 8 H 2.309624 1.743287 0.000000 9 C 3.457486 3.354839 3.937023 0.000000 10 H 4.286556 4.412905 4.882454 1.080906 0.000000 11 C 3.937076 2.768110 3.457544 1.535293 2.190834 12 H 4.882318 3.733464 4.286580 2.190870 2.365333 13 H 4.142829 2.515855 2.490497 3.464447 4.156994 14 H 2.490467 4.175744 4.142954 2.171675 2.460594 15 C 3.239845 3.425747 2.729621 2.843968 3.276334 16 H 4.081491 4.218722 3.290767 3.837037 4.132019 17 C 2.729393 3.850199 3.240170 2.462145 2.759137 18 H 3.290511 4.869042 4.081869 3.293308 3.331691 19 C 3.911313 3.459494 4.541167 1.516168 2.126158 20 C 4.541637 2.563938 3.911353 2.416393 3.158177 21 O 4.296684 4.326883 5.365435 2.447083 2.793998 22 O 5.366179 2.874121 4.297062 3.585285 4.287565 23 O 4.491910 3.028834 4.491620 2.360505 3.076522 11 12 13 14 15 11 C 0.000000 12 H 1.080904 0.000000 13 H 2.171690 2.460608 0.000000 14 H 3.464455 4.156846 4.745814 0.000000 15 C 2.462127 2.758908 2.178443 3.317788 0.000000 16 H 3.293271 3.331431 2.492234 4.265535 1.071272 17 C 2.843864 3.275963 3.317746 2.178483 1.319452 18 H 3.836912 4.131580 4.265481 2.492292 2.116414 19 C 2.416390 3.158395 4.351174 2.826771 4.200527 20 C 1.516116 2.126138 2.826629 4.351399 3.821215 21 O 3.585275 4.287823 5.487743 2.982128 5.141635 22 O 2.447125 2.793998 2.982244 5.488042 4.531760 23 O 2.360535 3.076742 4.015412 4.015570 4.565741 16 17 18 19 20 16 H 0.000000 17 C 2.116430 0.000000 18 H 2.525001 1.071271 0.000000 19 C 5.228785 3.821260 4.638772 0.000000 20 C 4.638647 4.200522 5.228762 2.305918 0.000000 21 O 6.189253 4.531654 5.197629 1.189404 3.424497 22 O 5.197637 5.141756 6.189331 3.424397 1.189373 23 O 5.523384 4.565755 5.523424 1.384059 1.384219 21 22 23 21 O 0.000000 22 O 4.472054 0.000000 23 O 2.252927 2.252957 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 -0.979735 0.779522 1.420028 2 6 0 -1.099457 1.293621 -0.039918 3 6 0 -1.099089 -1.293860 -0.039310 4 6 0 -0.979346 -0.779031 1.420362 5 1 0 -0.080682 1.170932 1.880370 6 1 0 -1.820653 1.154984 1.986890 7 1 0 -0.079994 -1.169774 1.880690 8 1 0 -1.819933 -1.154640 1.987617 9 6 0 0.115574 0.767528 -0.851262 10 1 0 0.092179 1.182395 -1.849108 11 6 0 0.115731 -0.767765 -0.851070 12 1 0 0.092139 -1.182938 -1.848781 13 1 0 -1.120058 -2.373035 -0.068658 14 1 0 -1.120750 2.372779 -0.069694 15 6 0 -2.335552 -0.660181 -0.646862 16 1 0 -3.135315 -1.263171 -1.026871 17 6 0 -2.335713 0.659271 -0.647226 18 1 0 -3.135652 1.261830 -1.027546 19 6 0 1.426294 1.153030 -0.193866 20 6 0 1.426588 -1.152889 -0.193847 21 8 0 1.856073 2.236221 0.044183 22 8 0 1.856889 -2.235833 0.044232 23 8 0 2.111659 0.000257 0.148200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784774 0.9303327 0.6867050 ********************************************************************** 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 -- -20.53634 -20.47975 -20.47926 -11.35747 -11.35650 Alpha occ. eigenvalues -- -11.22238 -11.22196 -11.21106 -11.20988 -11.19221 Alpha occ. eigenvalues -- -11.19216 -11.18710 -11.18676 -1.51592 -1.44891 Alpha occ. eigenvalues -- -1.39694 -1.21004 -1.08761 -1.06658 -1.03902 Alpha occ. eigenvalues -- -0.93998 -0.87615 -0.86613 -0.83384 -0.78334 Alpha occ. eigenvalues -- -0.74281 -0.70981 -0.70612 -0.68738 -0.66310 Alpha occ. eigenvalues -- -0.64119 -0.62273 -0.61989 -0.60331 -0.59050 Alpha occ. eigenvalues -- -0.57056 -0.56901 -0.56755 -0.53957 -0.52672 Alpha occ. eigenvalues -- -0.47813 -0.47332 -0.46666 -0.45804 -0.45574 Alpha occ. eigenvalues -- -0.42766 -0.37742 Alpha virt. eigenvalues -- 0.13891 0.16423 0.16708 0.23647 0.26437 Alpha virt. eigenvalues -- 0.28207 0.29983 0.30549 0.32360 0.32527 Alpha virt. eigenvalues -- 0.34316 0.35470 0.35658 0.36264 0.37110 Alpha virt. eigenvalues -- 0.37884 0.40180 0.41101 0.41132 0.45229 Alpha virt. eigenvalues -- 0.45905 0.48962 0.55489 0.57979 0.59782 Alpha virt. eigenvalues -- 0.64543 0.65897 0.68169 0.83374 0.88302 Alpha virt. eigenvalues -- 0.91583 0.95883 0.96922 0.97531 0.98828 Alpha virt. eigenvalues -- 0.99060 1.00256 1.01521 1.04120 1.04563 Alpha virt. eigenvalues -- 1.04795 1.06051 1.07664 1.09347 1.11444 Alpha virt. eigenvalues -- 1.13327 1.16852 1.17323 1.19459 1.23343 Alpha virt. eigenvalues -- 1.23794 1.27256 1.29415 1.29669 1.30706 Alpha virt. eigenvalues -- 1.33070 1.33763 1.34108 1.37081 1.38642 Alpha virt. eigenvalues -- 1.40622 1.40805 1.41195 1.49289 1.61293 Alpha virt. eigenvalues -- 1.63637 1.68014 1.68044 1.79571 1.79940 Alpha virt. eigenvalues -- 1.82109 1.89053 1.90313 1.95178 1.97148 Alpha virt. eigenvalues -- 1.98700 2.03823 2.04364 2.07777 2.17245 Alpha virt. eigenvalues -- 2.25956 2.27026 2.44684 2.56460 2.76335 Alpha virt. eigenvalues -- 2.87924 3.41996 3.55621 3.69115 3.91152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.508187 0.248276 -0.063457 0.225082 0.387281 0.396549 2 C 0.248276 5.691323 -0.079541 -0.063467 -0.043069 -0.042272 3 C -0.063457 -0.079541 5.691308 0.248264 0.003061 0.003096 4 C 0.225082 -0.063467 0.248264 5.508176 -0.040391 -0.038646 5 H 0.387281 -0.043069 0.003061 -0.040391 0.472655 -0.020964 6 H 0.396549 -0.042272 0.003096 -0.038646 -0.020964 0.463916 7 H -0.040395 0.003060 -0.043078 0.387288 -0.002357 0.001698 8 H -0.038646 0.003097 -0.042265 0.396547 0.001697 -0.004126 9 C -0.103765 0.181750 -0.045695 0.004538 -0.002936 0.004040 10 H 0.002599 -0.024429 0.001659 -0.000096 0.000015 -0.000029 11 C 0.004547 -0.045694 0.181788 -0.103775 0.000771 -0.000262 12 H -0.000096 0.001658 -0.024431 0.002600 -0.000004 0.000002 13 H 0.002577 -0.000359 0.410200 -0.028626 -0.000038 -0.000044 14 H -0.028632 0.410200 -0.000359 0.002577 -0.001387 -0.001790 15 C 0.009016 -0.101231 0.284147 -0.114030 -0.000258 0.001020 16 H 0.000005 0.002664 -0.027201 0.000870 0.000001 -0.000006 17 C -0.114042 0.284145 -0.101242 0.009025 0.004537 -0.001521 18 H 0.000870 -0.027199 0.002664 0.000005 -0.000012 0.000112 19 C -0.008907 -0.055608 0.006065 0.002227 0.003634 -0.000089 20 C 0.002226 0.006063 -0.055614 -0.008891 -0.000338 0.000009 21 O -0.001757 0.003034 -0.000017 0.000025 0.001275 -0.000007 22 O 0.000025 -0.000017 0.003028 -0.001754 -0.000002 0.000000 23 O 0.000554 0.001359 0.001357 0.000556 -0.000242 0.000005 7 8 9 10 11 12 1 C -0.040395 -0.038646 -0.103765 0.002599 0.004547 -0.000096 2 C 0.003060 0.003097 0.181750 -0.024429 -0.045694 0.001658 3 C -0.043078 -0.042265 -0.045695 0.001659 0.181788 -0.024431 4 C 0.387288 0.396547 0.004538 -0.000096 -0.103775 0.002600 5 H -0.002357 0.001697 -0.002936 0.000015 0.000771 -0.000004 6 H 0.001698 -0.004126 0.004040 -0.000029 -0.000262 0.000002 7 H 0.472690 -0.020966 0.000773 -0.000004 -0.002936 0.000015 8 H -0.020966 0.463907 -0.000263 0.000002 0.004040 -0.000029 9 C 0.000773 -0.000263 6.225682 0.393507 0.038189 -0.030793 10 H -0.000004 0.000002 0.393507 0.393283 -0.030802 -0.001599 11 C -0.002936 0.004040 0.038189 -0.030802 6.225767 0.393503 12 H 0.000015 -0.000029 -0.030793 -0.001599 0.393503 0.393276 13 H -0.001386 -0.001791 0.003072 -0.000031 -0.040362 -0.001041 14 H -0.000038 -0.000044 -0.040356 -0.001042 0.003072 -0.000031 15 C 0.004537 -0.001519 0.004641 0.001005 -0.110403 -0.003208 16 H -0.000012 0.000112 0.000059 -0.000003 0.001449 0.000060 17 C -0.000258 0.001019 -0.110400 -0.003205 0.004630 0.001006 18 H 0.000001 -0.000006 0.001449 0.000060 0.000059 -0.000003 19 C -0.000338 0.000009 0.088521 -0.031287 -0.060706 0.002612 20 C 0.003628 -0.000089 -0.060692 0.002612 0.088415 -0.031291 21 O -0.000002 0.000000 -0.084331 -0.000254 0.002385 -0.000005 22 O 0.001269 -0.000007 0.002385 -0.000005 -0.084314 -0.000254 23 O -0.000240 0.000005 -0.099234 0.001281 -0.099213 0.001281 13 14 15 16 17 18 1 C 0.002577 -0.028632 0.009016 0.000005 -0.114042 0.000870 2 C -0.000359 0.410200 -0.101231 0.002664 0.284145 -0.027199 3 C 0.410200 -0.000359 0.284147 -0.027201 -0.101242 0.002664 4 C -0.028626 0.002577 -0.114030 0.000870 0.009025 0.000005 5 H -0.000038 -0.001387 -0.000258 0.000001 0.004537 -0.000012 6 H -0.000044 -0.001790 0.001020 -0.000006 -0.001521 0.000112 7 H -0.001386 -0.000038 0.004537 -0.000012 -0.000258 0.000001 8 H -0.001791 -0.000044 -0.001519 0.000112 0.001019 -0.000006 9 C 0.003072 -0.040356 0.004641 0.000059 -0.110400 0.001449 10 H -0.000031 -0.001042 0.001005 -0.000003 -0.003205 0.000060 11 C -0.040362 0.003072 -0.110403 0.001449 0.004630 0.000059 12 H -0.001041 -0.000031 -0.003208 0.000060 0.001006 -0.000003 13 H 0.427131 0.000005 -0.029931 -0.001699 0.002981 -0.000031 14 H 0.000005 0.427122 0.002981 -0.000031 -0.029926 -0.001699 15 C -0.029931 0.002981 5.362460 0.404484 0.484445 -0.033201 16 H -0.001699 -0.000031 0.404484 0.409610 -0.033197 -0.001313 17 C 0.002981 -0.029926 0.484445 -0.033197 5.362464 0.404484 18 H -0.000031 -0.001699 -0.033201 -0.001313 0.404484 0.409614 19 C -0.000083 -0.000231 -0.000467 0.000002 0.005015 -0.000021 20 C -0.000231 -0.000083 0.005015 -0.000021 -0.000467 0.000002 21 O 0.000000 0.002052 0.000000 0.000000 -0.000002 0.000000 22 O 0.002052 0.000000 -0.000002 0.000000 0.000000 0.000000 23 O 0.000034 0.000034 -0.000050 0.000000 -0.000050 0.000000 19 20 21 22 23 1 C -0.008907 0.002226 -0.001757 0.000025 0.000554 2 C -0.055608 0.006063 0.003034 -0.000017 0.001359 3 C 0.006065 -0.055614 -0.000017 0.003028 0.001357 4 C 0.002227 -0.008891 0.000025 -0.001754 0.000556 5 H 0.003634 -0.000338 0.001275 -0.000002 -0.000242 6 H -0.000089 0.000009 -0.000007 0.000000 0.000005 7 H -0.000338 0.003628 -0.000002 0.001269 -0.000240 8 H 0.000009 -0.000089 0.000000 -0.000007 0.000005 9 C 0.088521 -0.060692 -0.084331 0.002385 -0.099234 10 H -0.031287 0.002612 -0.000254 -0.000005 0.001281 11 C -0.060706 0.088415 0.002385 -0.084314 -0.099213 12 H 0.002612 -0.031291 -0.000005 -0.000254 0.001281 13 H -0.000083 -0.000231 0.000000 0.002052 0.000034 14 H -0.000231 -0.000083 0.002052 0.000000 0.000034 15 C -0.000467 0.005015 0.000000 -0.000002 -0.000050 16 H 0.000002 -0.000021 0.000000 0.000000 0.000000 17 C 0.005015 -0.000467 -0.000002 0.000000 -0.000050 18 H -0.000021 0.000002 0.000000 0.000000 0.000000 19 C 4.444092 -0.075661 0.571620 -0.001196 0.180491 20 C -0.075661 4.444217 -0.001194 0.571663 0.180504 21 O 0.571620 -0.001194 8.122264 -0.000002 -0.046927 22 O -0.001196 0.571663 -0.000002 8.122150 -0.046927 23 O 0.180491 0.180504 -0.046927 -0.046927 8.636643 Mulliken charges: 1 1 C -0.388097 2 C -0.353744 3 C -0.353738 4 C -0.388103 5 H 0.237069 6 H 0.239311 7 H 0.237050 8 H 0.239317 9 C -0.370139 10 H 0.296763 11 C -0.370149 12 H 0.296770 13 H 0.257599 14 H 0.257605 15 C -0.169451 16 H 0.244165 17 C -0.169441 18 H 0.244163 19 C 0.930307 20 C 0.930218 21 O -0.568158 22 O -0.568095 23 O -0.711223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088283 2 C -0.096139 3 C -0.096139 4 C 0.088264 9 C -0.073376 11 C -0.073379 15 C 0.074713 17 C 0.074722 19 C 0.930307 20 C 0.930218 21 O -0.568158 22 O -0.568095 23 O -0.711223 Electronic spatial extent (au): = 1810.6610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5144 Y= -0.0018 Z= -1.8403 Tot= 5.8134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2733 YY= -85.8437 ZZ= -71.6386 XY= -0.0005 XZ= -2.7281 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3548 YY= -4.9252 ZZ= 9.2799 XY= -0.0005 XZ= -2.7281 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9509 YYY= -0.0176 ZZZ= 0.4036 XYY= -31.5940 XXY= 0.0063 XXZ= -10.0737 XZZ= 9.7042 YZZ= 0.0020 YYZ= -4.6696 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.3635 YYYY= -856.7132 ZZZZ= -362.2487 XXXY= 0.0201 XXXZ= 7.1737 YYYX= -0.0064 YYYZ= 0.0003 ZZZX= -7.1157 ZZZY= -0.0036 XXYY= -366.3970 XXZZ= -244.9412 YYZZ= -180.5159 XXYZ= -0.0007 YYXZ= -0.7814 ZZXY= -0.0038 N-N= 8.384744163058D+02 E-N=-3.094230766601D+03 KE= 6.046335256006D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RHF|3-21G|C10H10O3|KL1111|20-Mar-2 015|0||# opt freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,0.9947871657,-0.8480307141,1.2880138485|C,1.0663123154,-1.222159132 6,-0.216972606|C,0.88920151,1.3483449361,0.0200964762|C,0.8879372706,0 .7002865934,1.4307880546|H,0.1521514927,-1.3429503971,1.755381087|H,1. 8902019379,-1.2091857519,1.7750945218|H,-0.0084343779,0.9823906147,1.9 696295741|H,1.7317299573,1.0852392502,1.9869092656|C,-0.225901682,-0.7 173065338,-0.9145834725|H,-0.2308796576,-1.040364293,-1.9460709312|C,- 0.3309401094,0.8079319999,-0.7740880233|H,-0.3924232159,1.3094961637,- 1.7296013935|H,0.8346914639,2.4245754868,0.088468651|H,1.1595601362,-2 .2901043419,-0.3462734788|C,2.1295950788,0.8624383052,-0.7043532752|H, 2.8634357366,1.5532596169,-1.0674885052|C,2.2198806947,-0.4483537066,- 0.8252966182|H,3.036243566,-0.9551684381,-1.2989136038|C,-1.4677985931 ,-1.2537205535,-0.2299532093|C,-1.6256328012,1.0371160026,-0.019202432 1|O,-1.8083657148,-2.3821173764,-0.0705285985|O,-2.1147108052,2.060668 4082,0.3382219004|O,-2.2098023688,-0.1885561387,0.2501247685||Version= EM64W-G09RevD.01|State=1-A|HF=-605.7187354|RMSD=4.942e-009|RMSF=1.788e -005|Dipole=2.119825,0.2227833,-0.8293532|Quadrupole=-2.9776672,-3.604 5689,6.5822361,-0.1904142,2.5781352,-0.7646055|PG=C01 [X(C10H10O3)]||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 20 18:03:30 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9947871657,-0.8480307141,1.2880138485 C,0,1.0663123154,-1.2221591326,-0.216972606 C,0,0.88920151,1.3483449361,0.0200964762 C,0,0.8879372706,0.7002865934,1.4307880546 H,0,0.1521514927,-1.3429503971,1.755381087 H,0,1.8902019379,-1.2091857519,1.7750945218 H,0,-0.0084343779,0.9823906147,1.9696295741 H,0,1.7317299573,1.0852392502,1.9869092656 C,0,-0.225901682,-0.7173065338,-0.9145834725 H,0,-0.2308796576,-1.040364293,-1.9460709312 C,0,-0.3309401094,0.8079319999,-0.7740880233 H,0,-0.3924232159,1.3094961637,-1.7296013935 H,0,0.8346914639,2.4245754868,0.088468651 H,0,1.1595601362,-2.2901043419,-0.3462734788 C,0,2.1295950788,0.8624383052,-0.7043532752 H,0,2.8634357366,1.5532596169,-1.0674885052 C,0,2.2198806947,-0.4483537066,-0.8252966182 H,0,3.036243566,-0.9551684381,-1.2989136038 C,0,-1.4677985931,-1.2537205535,-0.2299532093 C,0,-1.6256328012,1.0371160026,-0.0192024321 O,0,-1.8083657148,-2.3821173764,-0.0705285985 O,0,-2.1147108052,2.0606684082,0.3382219004 O,0,-2.2098023688,-0.1885561387,0.2501247685 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5524 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5586 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0832 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0814 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5529 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0798 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5164 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5524 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5529 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0798 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5164 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0832 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0814 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0809 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.5353 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.5162 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0809 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.5161 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0713 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3195 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0713 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.1894 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3841 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.1894 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3842 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.3523 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.1205 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.5427 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.1637 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.3209 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.288 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.5917 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 111.0031 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 107.5157 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 109.8536 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 106.6734 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 113.0141 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.5912 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 111.0079 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 107.5191 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 109.8511 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 106.6702 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 113.012 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.3542 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.1625 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.3193 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.1194 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.5462 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.2867 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.595 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.8041 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 111.33 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 112.5774 calculate D2E/DX2 analytically ! ! A29 A(10,9,19) 108.7473 calculate D2E/DX2 analytically ! ! A30 A(11,9,19) 104.7213 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 109.8017 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 109.591 calculate D2E/DX2 analytically ! ! A33 A(3,11,20) 111.3288 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 112.5805 calculate D2E/DX2 analytically ! ! A35 A(9,11,20) 104.724 calculate D2E/DX2 analytically ! ! A36 A(12,11,20) 108.7494 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 121.0401 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 114.7141 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 124.2416 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.7152 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 121.0405 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 124.24 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 129.1026 calculate D2E/DX2 analytically ! ! A44 A(9,19,23) 108.8731 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 122.0137 calculate D2E/DX2 analytically ! ! A46 A(11,20,22) 129.1143 calculate D2E/DX2 analytically ! ! A47 A(11,20,23) 108.8695 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 122.0056 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 112.812 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -60.1927 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.9461 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 54.8688 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 62.2324 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -58.6289 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 177.2939 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 179.4071 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 58.5458 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -65.5314 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.011 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 121.787 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.3226 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -121.8099 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0119 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.8785 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.2962 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.9058 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0154 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -175.3644 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 60.4869 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,19) -55.0167 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) -53.7966 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -177.9453 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,19) 66.5511 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 69.0269 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -55.1218 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,19) -170.6254 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -58.14 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 121.1391 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 58.1888 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -122.5321 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 179.0127 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -1.7082 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 60.2048 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -62.2192 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -179.3937 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -178.9344 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 58.6415 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -58.533 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -54.8545 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -177.2786 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 65.547 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -60.4722 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 175.3795 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,20) 55.0326 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 177.956 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) 53.8077 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,20) -66.5392 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 55.1385 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -69.0097 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,20) 170.6433 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -121.1426 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 58.1433 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 122.5291 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -58.185 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 1.7117 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -179.0023 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) -0.0115 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 122.3796 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,20) -119.6366 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) -122.4074 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) -0.0162 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,20) 117.9675 calculate D2E/DX2 analytically ! ! D64 D(19,9,11,3) 119.6147 calculate D2E/DX2 analytically ! ! D65 D(19,9,11,12) -117.9942 calculate D2E/DX2 analytically ! ! D66 D(19,9,11,20) -0.0104 calculate D2E/DX2 analytically ! ! D67 D(2,9,19,21) -60.1499 calculate D2E/DX2 analytically ! ! D68 D(2,9,19,23) 118.6677 calculate D2E/DX2 analytically ! ! D69 D(10,9,19,21) 60.6962 calculate D2E/DX2 analytically ! ! D70 D(10,9,19,23) -120.4862 calculate D2E/DX2 analytically ! ! D71 D(11,9,19,21) -178.7479 calculate D2E/DX2 analytically ! ! D72 D(11,9,19,23) 0.0696 calculate D2E/DX2 analytically ! ! D73 D(3,11,20,22) 60.1677 calculate D2E/DX2 analytically ! ! D74 D(3,11,20,23) -118.6481 calculate D2E/DX2 analytically ! ! D75 D(9,11,20,22) 178.7639 calculate D2E/DX2 analytically ! ! D76 D(9,11,20,23) -0.0519 calculate D2E/DX2 analytically ! ! D77 D(12,11,20,22) -60.6741 calculate D2E/DX2 analytically ! ! D78 D(12,11,20,23) 120.5102 calculate D2E/DX2 analytically ! ! D79 D(3,15,17,2) -0.005 calculate D2E/DX2 analytically ! ! D80 D(3,15,17,18) -179.2578 calculate D2E/DX2 analytically ! ! D81 D(16,15,17,2) 179.2549 calculate D2E/DX2 analytically ! ! D82 D(16,15,17,18) 0.0021 calculate D2E/DX2 analytically ! ! D83 D(9,19,23,20) -0.1097 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) 178.8081 calculate D2E/DX2 analytically ! ! D85 D(11,20,23,19) 0.1026 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) -178.8138 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994787 -0.848031 1.288014 2 6 0 1.066312 -1.222159 -0.216973 3 6 0 0.889202 1.348345 0.020096 4 6 0 0.887937 0.700287 1.430788 5 1 0 0.152151 -1.342950 1.755381 6 1 0 1.890202 -1.209186 1.775095 7 1 0 -0.008434 0.982391 1.969630 8 1 0 1.731730 1.085239 1.986909 9 6 0 -0.225902 -0.717307 -0.914583 10 1 0 -0.230880 -1.040364 -1.946071 11 6 0 -0.330940 0.807932 -0.774088 12 1 0 -0.392423 1.309496 -1.729601 13 1 0 0.834691 2.424575 0.088469 14 1 0 1.159560 -2.290104 -0.346273 15 6 0 2.129595 0.862438 -0.704353 16 1 0 2.863436 1.553260 -1.067489 17 6 0 2.219881 -0.448354 -0.825297 18 1 0 3.036244 -0.955168 -1.298914 19 6 0 -1.467799 -1.253721 -0.229953 20 6 0 -1.625633 1.037116 -0.019202 21 8 0 -1.808366 -2.382117 -0.070529 22 8 0 -2.114711 2.060668 0.338222 23 8 0 -2.209802 -0.188556 0.250125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552441 0.000000 3 C 2.538273 2.587482 0.000000 4 C 1.558553 2.538253 1.552428 0.000000 5 H 1.083242 2.177260 3.285959 2.195805 0.000000 6 H 1.081410 2.155758 3.259292 2.183842 1.743302 7 H 2.195790 3.285780 2.177235 1.083243 2.340705 8 H 2.183821 3.259442 2.155790 1.081409 2.905990 9 C 2.521627 1.552854 2.526657 2.958205 2.768224 10 H 3.463893 2.169225 3.290339 3.960403 3.733499 11 C 2.958383 2.526650 1.552907 2.521652 3.355277 12 H 3.960464 3.290172 2.169220 3.463888 4.413291 13 H 3.489196 3.666826 1.079777 2.185824 4.175968 14 H 2.185777 1.079778 3.666829 3.489150 2.515735 15 C 2.860598 2.390326 1.516413 2.475245 3.850236 16 H 3.847913 3.414085 2.263279 3.297202 4.869054 17 C 2.475213 1.516428 2.390298 2.860658 3.425741 18 H 3.297153 2.263296 3.414052 3.847989 4.218658 19 C 2.921153 2.534341 3.519761 3.482197 2.563933 20 C 3.482699 3.519944 2.534324 2.921294 3.460402 21 O 3.472280 3.103341 4.604501 4.361790 2.873577 22 O 4.362524 4.604792 3.103562 3.472785 4.328005 23 O 3.432421 3.466907 3.466815 3.432200 3.029397 6 7 8 9 10 6 H 0.000000 7 H 2.906144 0.000000 8 H 2.309624 1.743287 0.000000 9 C 3.457486 3.354839 3.937023 0.000000 10 H 4.286556 4.412905 4.882454 1.080906 0.000000 11 C 3.937076 2.768110 3.457544 1.535293 2.190834 12 H 4.882318 3.733464 4.286580 2.190870 2.365333 13 H 4.142829 2.515855 2.490497 3.464447 4.156994 14 H 2.490467 4.175744 4.142954 2.171675 2.460594 15 C 3.239845 3.425747 2.729621 2.843968 3.276334 16 H 4.081491 4.218722 3.290767 3.837037 4.132019 17 C 2.729393 3.850199 3.240170 2.462145 2.759137 18 H 3.290511 4.869042 4.081869 3.293308 3.331691 19 C 3.911313 3.459494 4.541167 1.516168 2.126158 20 C 4.541637 2.563938 3.911353 2.416393 3.158177 21 O 4.296684 4.326883 5.365435 2.447083 2.793998 22 O 5.366179 2.874121 4.297062 3.585285 4.287565 23 O 4.491910 3.028834 4.491620 2.360505 3.076522 11 12 13 14 15 11 C 0.000000 12 H 1.080904 0.000000 13 H 2.171690 2.460608 0.000000 14 H 3.464455 4.156846 4.745814 0.000000 15 C 2.462127 2.758908 2.178443 3.317788 0.000000 16 H 3.293271 3.331431 2.492234 4.265535 1.071272 17 C 2.843864 3.275963 3.317746 2.178483 1.319452 18 H 3.836912 4.131580 4.265481 2.492292 2.116414 19 C 2.416390 3.158395 4.351174 2.826771 4.200527 20 C 1.516116 2.126138 2.826629 4.351399 3.821215 21 O 3.585275 4.287823 5.487743 2.982128 5.141635 22 O 2.447125 2.793998 2.982244 5.488042 4.531760 23 O 2.360535 3.076742 4.015412 4.015570 4.565741 16 17 18 19 20 16 H 0.000000 17 C 2.116430 0.000000 18 H 2.525001 1.071271 0.000000 19 C 5.228785 3.821260 4.638772 0.000000 20 C 4.638647 4.200522 5.228762 2.305918 0.000000 21 O 6.189253 4.531654 5.197629 1.189404 3.424497 22 O 5.197637 5.141756 6.189331 3.424397 1.189373 23 O 5.523384 4.565755 5.523424 1.384059 1.384219 21 22 23 21 O 0.000000 22 O 4.472054 0.000000 23 O 2.252927 2.252957 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 -0.979735 0.779522 1.420028 2 6 0 -1.099457 1.293621 -0.039918 3 6 0 -1.099089 -1.293860 -0.039310 4 6 0 -0.979346 -0.779031 1.420362 5 1 0 -0.080682 1.170932 1.880370 6 1 0 -1.820653 1.154984 1.986890 7 1 0 -0.079994 -1.169774 1.880690 8 1 0 -1.819933 -1.154640 1.987617 9 6 0 0.115574 0.767528 -0.851262 10 1 0 0.092179 1.182395 -1.849108 11 6 0 0.115731 -0.767765 -0.851070 12 1 0 0.092139 -1.182938 -1.848781 13 1 0 -1.120058 -2.373035 -0.068658 14 1 0 -1.120750 2.372779 -0.069694 15 6 0 -2.335552 -0.660181 -0.646862 16 1 0 -3.135315 -1.263171 -1.026871 17 6 0 -2.335713 0.659271 -0.647226 18 1 0 -3.135652 1.261830 -1.027546 19 6 0 1.426294 1.153030 -0.193866 20 6 0 1.426588 -1.152889 -0.193847 21 8 0 1.856073 2.236221 0.044183 22 8 0 1.856889 -2.235833 0.044232 23 8 0 2.111659 0.000257 0.148200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784774 0.9303327 0.6867050 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 838.4744163058 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: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\iii_endo_HF2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=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) = -605.718735395 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 3.20D+01 1.80D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 2.46D+00 3.02D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.69D-01 1.55D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 3.07D-02 5.73D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 5.46D-03 1.99D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.31D-04 5.76D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 6.30D-05 2.63D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 2.04D-06 2.90D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 2.85D-07 1.31D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.96D-08 4.47D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.09D-10 3.90D-06. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 3.11D-11 1.05D-06. 1 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 3.11D-12 2.93D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 7.75D-14 4.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 38 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.10D-01 4.62D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.14D-02 3.66D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-04 1.43D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.78D-06 1.60D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-08 1.33D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.23D-11 8.66D-07. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.02D-13 6.93D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.72D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 470 with 72 vectors. Isotropic polarizability for W= 0.000000 84.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.53634 -20.47975 -20.47926 -11.35747 -11.35650 Alpha occ. eigenvalues -- -11.22238 -11.22196 -11.21106 -11.20988 -11.19221 Alpha occ. eigenvalues -- -11.19216 -11.18710 -11.18676 -1.51592 -1.44891 Alpha occ. eigenvalues -- -1.39694 -1.21004 -1.08761 -1.06658 -1.03902 Alpha occ. eigenvalues -- -0.93998 -0.87615 -0.86613 -0.83384 -0.78334 Alpha occ. eigenvalues -- -0.74281 -0.70981 -0.70612 -0.68738 -0.66310 Alpha occ. eigenvalues -- -0.64119 -0.62273 -0.61989 -0.60331 -0.59050 Alpha occ. eigenvalues -- -0.57056 -0.56901 -0.56755 -0.53957 -0.52672 Alpha occ. eigenvalues -- -0.47813 -0.47332 -0.46666 -0.45804 -0.45574 Alpha occ. eigenvalues -- -0.42766 -0.37742 Alpha virt. eigenvalues -- 0.13891 0.16423 0.16708 0.23647 0.26437 Alpha virt. eigenvalues -- 0.28207 0.29983 0.30549 0.32360 0.32527 Alpha virt. eigenvalues -- 0.34316 0.35470 0.35658 0.36264 0.37110 Alpha virt. eigenvalues -- 0.37884 0.40180 0.41101 0.41132 0.45229 Alpha virt. eigenvalues -- 0.45905 0.48962 0.55489 0.57979 0.59782 Alpha virt. eigenvalues -- 0.64543 0.65897 0.68169 0.83374 0.88302 Alpha virt. eigenvalues -- 0.91583 0.95883 0.96922 0.97531 0.98828 Alpha virt. eigenvalues -- 0.99060 1.00256 1.01521 1.04120 1.04563 Alpha virt. eigenvalues -- 1.04795 1.06051 1.07664 1.09347 1.11444 Alpha virt. eigenvalues -- 1.13327 1.16852 1.17323 1.19459 1.23343 Alpha virt. eigenvalues -- 1.23794 1.27256 1.29415 1.29669 1.30706 Alpha virt. eigenvalues -- 1.33070 1.33763 1.34108 1.37081 1.38642 Alpha virt. eigenvalues -- 1.40622 1.40805 1.41195 1.49289 1.61293 Alpha virt. eigenvalues -- 1.63637 1.68014 1.68044 1.79571 1.79940 Alpha virt. eigenvalues -- 1.82109 1.89053 1.90313 1.95178 1.97148 Alpha virt. eigenvalues -- 1.98700 2.03823 2.04364 2.07777 2.17245 Alpha virt. eigenvalues -- 2.25956 2.27026 2.44684 2.56460 2.76335 Alpha virt. eigenvalues -- 2.87924 3.41996 3.55621 3.69115 3.91152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.508187 0.248276 -0.063457 0.225082 0.387281 0.396549 2 C 0.248276 5.691323 -0.079541 -0.063467 -0.043069 -0.042272 3 C -0.063457 -0.079541 5.691308 0.248264 0.003061 0.003096 4 C 0.225082 -0.063467 0.248264 5.508176 -0.040391 -0.038646 5 H 0.387281 -0.043069 0.003061 -0.040391 0.472655 -0.020964 6 H 0.396549 -0.042272 0.003096 -0.038646 -0.020964 0.463916 7 H -0.040395 0.003060 -0.043078 0.387288 -0.002357 0.001698 8 H -0.038646 0.003097 -0.042265 0.396547 0.001697 -0.004126 9 C -0.103765 0.181750 -0.045695 0.004538 -0.002936 0.004040 10 H 0.002599 -0.024429 0.001659 -0.000096 0.000015 -0.000029 11 C 0.004547 -0.045694 0.181788 -0.103775 0.000771 -0.000262 12 H -0.000096 0.001658 -0.024431 0.002600 -0.000004 0.000002 13 H 0.002577 -0.000359 0.410200 -0.028626 -0.000038 -0.000044 14 H -0.028632 0.410200 -0.000359 0.002577 -0.001387 -0.001790 15 C 0.009016 -0.101231 0.284147 -0.114030 -0.000258 0.001020 16 H 0.000005 0.002664 -0.027201 0.000870 0.000001 -0.000006 17 C -0.114042 0.284145 -0.101242 0.009025 0.004537 -0.001521 18 H 0.000870 -0.027199 0.002664 0.000005 -0.000012 0.000112 19 C -0.008907 -0.055608 0.006065 0.002227 0.003634 -0.000089 20 C 0.002226 0.006063 -0.055614 -0.008891 -0.000338 0.000009 21 O -0.001757 0.003034 -0.000017 0.000025 0.001275 -0.000007 22 O 0.000025 -0.000017 0.003028 -0.001754 -0.000002 0.000000 23 O 0.000554 0.001359 0.001357 0.000556 -0.000242 0.000005 7 8 9 10 11 12 1 C -0.040395 -0.038646 -0.103765 0.002599 0.004547 -0.000096 2 C 0.003060 0.003097 0.181750 -0.024429 -0.045694 0.001658 3 C -0.043078 -0.042265 -0.045695 0.001659 0.181788 -0.024431 4 C 0.387288 0.396547 0.004538 -0.000096 -0.103775 0.002600 5 H -0.002357 0.001697 -0.002936 0.000015 0.000771 -0.000004 6 H 0.001698 -0.004126 0.004040 -0.000029 -0.000262 0.000002 7 H 0.472690 -0.020966 0.000773 -0.000004 -0.002936 0.000015 8 H -0.020966 0.463907 -0.000263 0.000002 0.004040 -0.000029 9 C 0.000773 -0.000263 6.225682 0.393507 0.038189 -0.030793 10 H -0.000004 0.000002 0.393507 0.393283 -0.030802 -0.001599 11 C -0.002936 0.004040 0.038189 -0.030802 6.225767 0.393503 12 H 0.000015 -0.000029 -0.030793 -0.001599 0.393503 0.393276 13 H -0.001386 -0.001791 0.003072 -0.000031 -0.040362 -0.001041 14 H -0.000038 -0.000044 -0.040356 -0.001042 0.003072 -0.000031 15 C 0.004537 -0.001519 0.004641 0.001005 -0.110403 -0.003208 16 H -0.000012 0.000112 0.000059 -0.000003 0.001449 0.000060 17 C -0.000258 0.001019 -0.110400 -0.003205 0.004630 0.001006 18 H 0.000001 -0.000006 0.001449 0.000060 0.000059 -0.000003 19 C -0.000338 0.000009 0.088521 -0.031287 -0.060706 0.002612 20 C 0.003628 -0.000089 -0.060692 0.002612 0.088415 -0.031291 21 O -0.000002 0.000000 -0.084331 -0.000254 0.002385 -0.000005 22 O 0.001269 -0.000007 0.002385 -0.000005 -0.084314 -0.000254 23 O -0.000240 0.000005 -0.099234 0.001281 -0.099213 0.001281 13 14 15 16 17 18 1 C 0.002577 -0.028632 0.009016 0.000005 -0.114042 0.000870 2 C -0.000359 0.410200 -0.101231 0.002664 0.284145 -0.027199 3 C 0.410200 -0.000359 0.284147 -0.027201 -0.101242 0.002664 4 C -0.028626 0.002577 -0.114030 0.000870 0.009025 0.000005 5 H -0.000038 -0.001387 -0.000258 0.000001 0.004537 -0.000012 6 H -0.000044 -0.001790 0.001020 -0.000006 -0.001521 0.000112 7 H -0.001386 -0.000038 0.004537 -0.000012 -0.000258 0.000001 8 H -0.001791 -0.000044 -0.001519 0.000112 0.001019 -0.000006 9 C 0.003072 -0.040356 0.004641 0.000059 -0.110400 0.001449 10 H -0.000031 -0.001042 0.001005 -0.000003 -0.003205 0.000060 11 C -0.040362 0.003072 -0.110403 0.001449 0.004630 0.000059 12 H -0.001041 -0.000031 -0.003208 0.000060 0.001006 -0.000003 13 H 0.427131 0.000005 -0.029931 -0.001699 0.002981 -0.000031 14 H 0.000005 0.427122 0.002981 -0.000031 -0.029926 -0.001699 15 C -0.029931 0.002981 5.362460 0.404484 0.484445 -0.033201 16 H -0.001699 -0.000031 0.404484 0.409610 -0.033197 -0.001313 17 C 0.002981 -0.029926 0.484445 -0.033197 5.362463 0.404484 18 H -0.000031 -0.001699 -0.033201 -0.001313 0.404484 0.409614 19 C -0.000083 -0.000231 -0.000467 0.000002 0.005015 -0.000021 20 C -0.000231 -0.000083 0.005015 -0.000021 -0.000467 0.000002 21 O 0.000000 0.002052 0.000000 0.000000 -0.000002 0.000000 22 O 0.002052 0.000000 -0.000002 0.000000 0.000000 0.000000 23 O 0.000034 0.000034 -0.000050 0.000000 -0.000050 0.000000 19 20 21 22 23 1 C -0.008907 0.002226 -0.001757 0.000025 0.000554 2 C -0.055608 0.006063 0.003034 -0.000017 0.001359 3 C 0.006065 -0.055614 -0.000017 0.003028 0.001357 4 C 0.002227 -0.008891 0.000025 -0.001754 0.000556 5 H 0.003634 -0.000338 0.001275 -0.000002 -0.000242 6 H -0.000089 0.000009 -0.000007 0.000000 0.000005 7 H -0.000338 0.003628 -0.000002 0.001269 -0.000240 8 H 0.000009 -0.000089 0.000000 -0.000007 0.000005 9 C 0.088521 -0.060692 -0.084331 0.002385 -0.099234 10 H -0.031287 0.002612 -0.000254 -0.000005 0.001281 11 C -0.060706 0.088415 0.002385 -0.084314 -0.099213 12 H 0.002612 -0.031291 -0.000005 -0.000254 0.001281 13 H -0.000083 -0.000231 0.000000 0.002052 0.000034 14 H -0.000231 -0.000083 0.002052 0.000000 0.000034 15 C -0.000467 0.005015 0.000000 -0.000002 -0.000050 16 H 0.000002 -0.000021 0.000000 0.000000 0.000000 17 C 0.005015 -0.000467 -0.000002 0.000000 -0.000050 18 H -0.000021 0.000002 0.000000 0.000000 0.000000 19 C 4.444092 -0.075661 0.571620 -0.001196 0.180491 20 C -0.075661 4.444217 -0.001194 0.571663 0.180504 21 O 0.571620 -0.001194 8.122264 -0.000002 -0.046927 22 O -0.001196 0.571663 -0.000002 8.122150 -0.046927 23 O 0.180491 0.180504 -0.046927 -0.046927 8.636643 Mulliken charges: 1 1 C -0.388097 2 C -0.353744 3 C -0.353738 4 C -0.388103 5 H 0.237069 6 H 0.239311 7 H 0.237050 8 H 0.239317 9 C -0.370139 10 H 0.296763 11 C -0.370149 12 H 0.296770 13 H 0.257599 14 H 0.257605 15 C -0.169451 16 H 0.244165 17 C -0.169441 18 H 0.244163 19 C 0.930307 20 C 0.930218 21 O -0.568158 22 O -0.568095 23 O -0.711223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088283 2 C -0.096139 3 C -0.096139 4 C 0.088264 9 C -0.073376 11 C -0.073379 15 C 0.074713 17 C 0.074722 19 C 0.930307 20 C 0.930218 21 O -0.568158 22 O -0.568095 23 O -0.711223 APT charges: 1 1 C 0.039722 2 C 0.109321 3 C 0.109360 4 C 0.039724 5 H -0.001274 6 H -0.006451 7 H -0.001301 8 H -0.006442 9 C -0.103870 10 H 0.029173 11 C -0.103962 12 H 0.029183 13 H 0.000984 14 H 0.000995 15 C -0.061186 16 H 0.039785 17 C -0.061159 18 H 0.039780 19 C 1.191448 20 C 1.191495 21 O -0.751676 22 O -0.751626 23 O -0.972026 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031997 2 C 0.110316 3 C 0.110344 4 C 0.031981 9 C -0.074696 11 C -0.074779 15 C -0.021401 17 C -0.021379 19 C 1.191448 20 C 1.191495 21 O -0.751676 22 O -0.751626 23 O -0.972026 Electronic spatial extent (au): = 1810.6610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5144 Y= -0.0018 Z= -1.8403 Tot= 5.8134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2733 YY= -85.8437 ZZ= -71.6386 XY= -0.0005 XZ= -2.7281 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3548 YY= -4.9252 ZZ= 9.2799 XY= -0.0005 XZ= -2.7281 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9509 YYY= -0.0176 ZZZ= 0.4036 XYY= -31.5940 XXY= 0.0063 XXZ= -10.0737 XZZ= 9.7042 YZZ= 0.0020 YYZ= -4.6696 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.3635 YYYY= -856.7132 ZZZZ= -362.2487 XXXY= 0.0201 XXXZ= 7.1737 YYYX= -0.0064 YYYZ= 0.0003 ZZZX= -7.1157 ZZZY= -0.0036 XXYY= -366.3970 XXZZ= -244.9412 YYZZ= -180.5159 XXYZ= -0.0007 YYXZ= -0.7814 ZZXY= -0.0038 N-N= 8.384744163058D+02 E-N=-3.094230767200D+03 KE= 6.046335257091D+02 Exact polarizability: 83.354 -0.003 101.484 4.664 -0.003 67.188 Approx polarizability: 73.718 -0.004 102.459 5.743 -0.004 62.954 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5021 -0.0006 -0.0006 -0.0004 1.6930 2.3525 Low frequencies --- 47.4119 140.1279 181.3621 Diagonal vibrational polarizability: 12.1071327 16.5784759 10.3346220 Diagonal vibrational hyperpolarizability: -82.6435649 -0.0702243 -28.8929991 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 47.4118 140.1279 181.3621 Red. masses -- 4.9817 15.7876 5.6487 Frc consts -- 0.0066 0.1826 0.1095 IR Inten -- 0.2172 1.7507 8.1201 Raman Activ -- 0.3378 0.2028 0.3112 Depolar (P) -- 0.7500 0.4801 0.1474 Depolar (U) -- 0.8571 0.6488 0.2570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.19 -0.07 0.03 0.00 0.00 0.25 0.00 -0.09 2 6 -0.03 0.04 -0.13 0.00 0.00 0.00 0.07 0.00 -0.08 3 6 0.03 0.04 0.13 0.00 0.00 0.00 0.07 0.00 -0.08 4 6 0.08 0.19 0.07 0.03 0.00 0.00 0.26 0.00 -0.09 5 1 -0.16 0.34 -0.04 0.04 -0.01 -0.01 0.30 0.01 -0.19 6 1 -0.17 0.15 -0.17 0.04 0.00 0.02 0.32 -0.01 0.01 7 1 0.16 0.34 0.04 0.04 0.01 -0.01 0.30 -0.01 -0.19 8 1 0.17 0.15 0.17 0.04 0.00 0.02 0.32 0.01 0.01 9 6 0.02 -0.03 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.16 10 1 0.12 -0.05 -0.03 0.01 0.02 -0.01 0.04 0.04 -0.14 11 6 -0.02 -0.03 0.01 0.00 0.00 -0.02 0.01 0.00 -0.16 12 1 -0.12 -0.05 0.03 0.01 -0.02 0.00 0.04 -0.04 -0.14 13 1 0.06 0.03 0.24 0.00 0.00 0.00 0.07 0.00 -0.08 14 1 -0.06 0.03 -0.24 0.00 0.00 0.00 0.07 0.00 -0.08 15 6 0.01 -0.06 0.08 -0.01 0.00 0.02 -0.01 0.00 0.08 16 1 0.02 -0.12 0.15 -0.01 0.00 0.02 -0.06 0.00 0.20 17 6 -0.01 -0.06 -0.08 -0.01 0.00 0.02 -0.01 0.00 0.08 18 1 -0.02 -0.12 -0.15 -0.01 0.00 0.02 -0.06 0.00 0.20 19 6 -0.03 -0.05 0.09 -0.04 0.00 0.05 -0.07 0.00 0.00 20 6 0.03 -0.05 -0.09 -0.04 0.00 0.05 -0.07 0.00 0.00 21 8 -0.08 -0.06 0.23 0.18 0.01 -0.39 -0.17 0.00 0.14 22 8 0.08 -0.06 -0.23 0.18 -0.01 -0.39 -0.17 0.00 0.14 23 8 0.00 -0.06 0.00 -0.36 0.00 0.69 -0.14 0.00 0.13 4 5 6 A A A Frequencies -- 202.4849 291.1700 350.3834 Red. masses -- 4.1816 2.2140 4.7550 Frc consts -- 0.1010 0.1106 0.3439 IR Inten -- 1.5333 0.2864 6.5412 Raman Activ -- 0.9613 0.4297 3.6882 Depolar (P) -- 0.7500 0.7500 0.4957 Depolar (U) -- 0.8571 0.8571 0.6629 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 -0.02 0.15 0.02 -0.03 0.03 -0.01 0.12 2 6 0.10 0.00 -0.01 -0.03 -0.02 -0.03 0.07 0.00 0.11 3 6 -0.10 0.00 0.01 0.03 -0.02 0.03 0.07 0.00 0.11 4 6 -0.15 -0.01 0.02 -0.15 0.02 0.03 0.03 0.01 0.12 5 1 0.28 -0.18 -0.12 0.33 -0.14 -0.26 0.01 0.00 0.14 6 1 0.30 0.17 0.08 0.37 0.22 0.16 0.01 0.00 0.08 7 1 -0.28 -0.18 0.12 -0.33 -0.14 0.26 0.01 0.00 0.14 8 1 -0.30 0.17 -0.08 -0.37 0.22 -0.16 0.01 0.00 0.08 9 6 0.01 -0.11 -0.06 0.00 0.05 -0.01 0.00 -0.02 0.04 10 1 -0.01 -0.17 -0.08 0.02 0.04 -0.02 -0.08 0.01 0.05 11 6 -0.01 -0.11 0.06 0.00 0.05 0.01 0.00 0.02 0.04 12 1 0.01 -0.17 0.08 -0.02 0.04 0.02 -0.08 -0.01 0.05 13 1 -0.22 0.00 0.01 0.13 -0.02 0.05 0.10 0.00 0.12 14 1 0.22 0.00 -0.01 -0.13 -0.02 -0.05 0.10 0.00 0.12 15 6 -0.04 0.12 -0.02 0.02 -0.11 0.00 0.20 0.00 -0.12 16 1 -0.08 0.19 -0.04 0.05 -0.14 0.00 0.34 0.01 -0.42 17 6 0.04 0.12 0.02 -0.02 -0.11 0.00 0.20 0.00 -0.12 18 1 0.08 0.19 0.04 -0.05 -0.14 0.00 0.34 -0.01 -0.42 19 6 -0.06 -0.04 -0.04 0.02 0.04 0.02 -0.05 -0.01 -0.03 20 6 0.06 -0.04 0.04 -0.02 0.04 -0.02 -0.05 0.01 -0.03 21 8 -0.22 0.01 0.04 0.08 0.01 0.05 -0.21 0.07 -0.09 22 8 0.22 0.01 -0.04 -0.08 0.01 -0.05 -0.21 -0.07 -0.09 23 8 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 7 8 9 A A A Frequencies -- 417.6710 418.6437 473.7778 Red. masses -- 4.4853 2.8098 5.6984 Frc consts -- 0.4610 0.2901 0.7536 IR Inten -- 0.3778 4.2478 11.3930 Raman Activ -- 5.6398 1.5421 1.0547 Depolar (P) -- 0.7500 0.6990 0.7419 Depolar (U) -- 0.8571 0.8228 0.8518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.16 -0.08 0.13 0.00 0.02 -0.09 0.00 0.10 2 6 0.11 -0.06 -0.11 -0.10 0.00 0.04 0.09 -0.01 0.06 3 6 -0.11 -0.06 0.11 -0.10 0.00 0.04 0.09 0.01 0.07 4 6 0.01 -0.16 0.08 0.13 0.01 0.02 -0.09 0.00 0.10 5 1 -0.08 -0.12 0.02 0.24 0.00 -0.20 -0.19 0.01 0.29 6 1 -0.09 -0.14 -0.21 0.28 0.00 0.23 -0.23 0.00 -0.11 7 1 0.08 -0.12 -0.02 0.24 0.01 -0.20 -0.19 -0.01 0.29 8 1 0.09 -0.14 0.22 0.28 0.00 0.22 -0.23 0.00 -0.11 9 6 0.07 0.02 -0.08 -0.08 0.02 0.06 -0.03 0.03 -0.17 10 1 0.09 -0.06 -0.11 -0.09 -0.01 0.04 -0.23 0.08 -0.14 11 6 -0.08 0.02 0.08 -0.08 -0.02 0.05 -0.03 -0.03 -0.17 12 1 -0.09 -0.06 0.12 -0.09 0.01 0.04 -0.23 -0.08 -0.14 13 1 -0.10 -0.05 -0.03 -0.13 0.00 0.06 0.10 0.01 0.09 14 1 0.10 -0.05 0.03 -0.13 0.00 0.06 0.10 -0.01 0.09 15 6 -0.13 0.01 0.19 -0.02 0.00 -0.13 0.13 0.00 0.03 16 1 -0.25 0.06 0.38 0.11 0.00 -0.40 0.17 0.01 -0.05 17 6 0.12 0.01 -0.19 -0.02 0.00 -0.13 0.13 0.00 0.03 18 1 0.25 0.05 -0.39 0.11 0.00 -0.40 0.17 -0.01 -0.05 19 6 0.07 0.08 -0.02 -0.04 0.00 0.02 -0.05 -0.01 -0.16 20 6 -0.07 0.08 0.02 -0.04 -0.01 0.02 -0.05 0.01 -0.16 21 8 0.07 0.07 0.07 0.09 -0.05 0.04 0.11 -0.13 0.11 22 8 -0.06 0.07 -0.07 0.09 0.05 0.04 0.11 0.13 0.11 23 8 0.00 0.06 0.00 -0.07 0.00 -0.05 -0.26 0.00 -0.04 10 11 12 A A A Frequencies -- 575.6797 626.0239 639.0653 Red. masses -- 3.7415 5.3827 6.8825 Frc consts -- 0.7306 1.2429 1.6561 IR Inten -- 2.8221 7.1925 8.7979 Raman Activ -- 6.3337 2.4007 8.3222 Depolar (P) -- 0.7500 0.7500 0.0499 Depolar (U) -- 0.8571 0.8571 0.0950 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.03 0.14 0.07 0.00 0.04 -0.20 2 6 -0.05 0.04 0.00 0.19 -0.12 0.06 0.07 0.20 -0.06 3 6 0.05 0.04 0.00 -0.19 -0.12 -0.06 0.07 -0.20 -0.06 4 6 -0.02 -0.02 0.00 -0.03 0.14 -0.07 0.00 -0.04 -0.20 5 1 0.11 -0.07 -0.14 -0.04 0.12 0.23 -0.04 -0.03 -0.06 6 1 0.14 0.02 0.14 -0.08 0.14 -0.10 -0.04 -0.07 -0.20 7 1 -0.11 -0.07 0.14 0.04 0.12 -0.23 -0.04 0.02 -0.05 8 1 -0.14 0.02 -0.14 0.08 0.14 0.10 -0.04 0.07 -0.20 9 6 0.02 0.08 0.14 0.11 -0.07 0.12 -0.08 0.01 0.21 10 1 0.20 0.26 0.21 0.13 0.07 0.18 0.08 -0.15 0.13 11 6 -0.02 0.08 -0.14 -0.11 -0.07 -0.12 -0.08 -0.01 0.21 12 1 -0.20 0.26 -0.21 -0.13 0.07 -0.18 0.08 0.15 0.13 13 1 0.06 0.04 -0.05 -0.11 -0.12 0.14 0.07 -0.20 -0.10 14 1 -0.06 0.04 0.05 0.11 -0.12 -0.14 0.07 0.20 -0.10 15 6 -0.05 0.01 0.17 -0.15 -0.14 -0.10 0.21 0.00 0.08 16 1 -0.12 -0.02 0.37 -0.25 0.04 -0.19 0.02 0.14 0.27 17 6 0.05 0.01 -0.17 0.15 -0.14 0.10 0.21 0.00 0.08 18 1 0.12 -0.02 -0.37 0.25 0.04 0.19 0.02 -0.14 0.27 19 6 -0.04 -0.07 0.16 0.08 0.02 0.12 -0.16 -0.02 0.12 20 6 0.04 -0.08 -0.16 -0.08 0.02 -0.12 -0.16 0.02 0.12 21 8 -0.08 0.00 -0.11 0.00 0.11 -0.02 0.02 -0.07 -0.04 22 8 0.08 0.00 0.11 0.00 0.11 0.02 0.02 0.07 -0.04 23 8 0.00 -0.06 0.00 0.00 0.02 0.00 -0.14 0.00 -0.14 13 14 15 A A A Frequencies -- 674.9505 697.6168 732.7235 Red. masses -- 13.2443 5.4125 3.8554 Frc consts -- 3.5549 1.5520 1.2196 IR Inten -- 0.2786 1.7075 2.1541 Raman Activ -- 5.8054 0.5101 1.0094 Depolar (P) -- 0.2210 0.7500 0.7500 Depolar (U) -- 0.3620 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 -0.06 -0.14 0.01 -0.07 -0.10 2 6 -0.02 0.06 0.01 -0.02 -0.07 -0.13 0.05 0.05 -0.09 3 6 -0.02 -0.06 0.01 0.02 -0.07 0.13 -0.05 0.05 0.09 4 6 -0.01 0.00 -0.02 0.01 -0.06 0.14 -0.01 -0.07 0.10 5 1 0.00 -0.03 -0.01 -0.01 0.00 -0.20 -0.08 -0.03 0.05 6 1 0.00 -0.01 0.00 0.02 0.01 -0.16 -0.09 -0.05 -0.26 7 1 0.00 0.03 -0.01 0.01 0.00 0.20 0.08 -0.03 -0.05 8 1 0.00 0.01 0.00 -0.02 0.01 0.16 0.09 -0.05 0.26 9 6 0.04 0.13 0.02 -0.02 -0.16 0.06 0.12 0.17 -0.08 10 1 -0.14 -0.03 -0.05 0.23 -0.15 0.05 0.32 0.15 -0.09 11 6 0.04 -0.13 0.02 0.02 -0.16 -0.06 -0.12 0.17 0.08 12 1 -0.14 0.03 -0.05 -0.23 -0.15 -0.05 -0.32 0.15 0.09 13 1 -0.10 -0.06 0.04 -0.20 -0.06 0.08 0.10 0.05 -0.06 14 1 -0.10 0.06 0.04 0.20 -0.06 -0.08 -0.10 0.05 0.06 15 6 0.03 0.00 0.02 0.12 0.13 -0.08 0.05 -0.04 -0.12 16 1 0.00 0.04 0.02 0.22 0.10 -0.24 0.17 -0.06 -0.33 17 6 0.03 0.00 0.02 -0.12 0.13 0.08 -0.05 -0.04 0.12 18 1 0.00 -0.04 0.02 -0.22 0.10 0.24 -0.17 -0.06 0.33 19 6 0.03 0.41 -0.04 -0.08 0.05 0.24 0.08 -0.07 0.03 20 6 0.03 -0.41 -0.04 0.08 0.05 -0.24 -0.08 -0.07 -0.03 21 8 0.10 0.46 0.07 0.10 0.06 -0.03 -0.09 0.01 -0.04 22 8 0.10 -0.46 0.07 -0.10 0.06 0.03 0.09 0.01 0.04 23 8 -0.26 0.00 -0.11 0.00 0.06 0.00 0.00 -0.10 0.00 16 17 18 A A A Frequencies -- 758.7460 834.2654 834.7154 Red. masses -- 4.7938 1.8118 5.5919 Frc consts -- 1.6260 0.7429 2.2955 IR Inten -- 20.4913 15.4389 18.5455 Raman Activ -- 3.5281 4.1540 0.3733 Depolar (P) -- 0.0446 0.0566 0.7487 Depolar (U) -- 0.0854 0.1072 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.08 -0.01 0.06 0.10 -0.04 -0.01 0.08 2 6 -0.10 0.25 0.06 -0.01 0.07 -0.04 -0.09 0.06 0.00 3 6 -0.10 -0.25 0.06 -0.01 -0.07 -0.04 0.09 0.06 -0.01 4 6 -0.04 -0.05 -0.08 -0.01 -0.06 0.10 0.04 -0.02 -0.08 5 1 0.03 -0.08 -0.11 0.10 -0.03 -0.04 0.07 -0.07 -0.09 6 1 0.05 -0.02 0.09 0.10 0.15 0.21 0.08 -0.08 0.31 7 1 0.03 0.08 -0.11 0.10 0.03 -0.04 -0.07 -0.07 0.09 8 1 0.05 0.02 0.09 0.10 -0.15 0.21 -0.08 -0.08 -0.30 9 6 -0.08 0.05 -0.05 0.00 0.01 0.02 0.10 -0.15 0.05 10 1 -0.18 0.00 -0.07 -0.02 -0.06 -0.01 0.09 -0.22 0.02 11 6 -0.08 -0.05 -0.05 0.00 -0.01 0.02 -0.10 -0.15 -0.05 12 1 -0.18 0.00 -0.07 -0.02 0.07 -0.01 -0.09 -0.21 -0.02 13 1 -0.17 -0.25 0.05 -0.02 -0.07 -0.10 -0.08 0.06 0.05 14 1 -0.17 0.25 0.05 -0.02 0.07 -0.10 0.08 0.06 -0.05 15 6 0.05 -0.01 0.09 0.03 0.00 -0.10 0.14 0.03 0.06 16 1 0.13 0.16 -0.36 -0.30 0.04 0.51 0.26 -0.17 0.14 17 6 0.05 0.01 0.09 0.03 0.00 -0.10 -0.14 0.03 -0.07 18 1 0.13 -0.16 -0.36 -0.29 -0.04 0.52 -0.27 -0.17 -0.12 19 6 0.13 -0.02 -0.13 0.02 -0.01 -0.05 0.29 -0.02 -0.03 20 6 0.13 0.02 -0.13 0.03 0.01 -0.05 -0.29 -0.02 0.03 21 8 -0.02 0.00 0.04 -0.01 -0.01 0.01 -0.03 0.15 0.03 22 8 -0.02 0.00 0.04 -0.01 0.01 0.01 0.03 0.15 -0.03 23 8 0.14 0.00 0.15 -0.01 0.00 0.02 0.00 -0.11 0.00 19 20 21 A A A Frequencies -- 856.9774 897.3402 903.7739 Red. masses -- 3.0624 3.0135 1.8457 Frc consts -- 1.3251 1.4297 0.8882 IR Inten -- 1.5754 1.2103 4.8477 Raman Activ -- 15.1284 0.6752 2.8488 Depolar (P) -- 0.0275 0.7500 0.7456 Depolar (U) -- 0.0534 0.8571 0.8542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.13 -0.13 0.05 -0.02 0.18 0.09 0.04 -0.01 2 6 0.02 -0.12 0.07 0.05 0.13 -0.05 0.04 0.02 0.00 3 6 0.02 0.12 0.07 -0.05 0.13 0.05 0.04 -0.02 0.00 4 6 -0.05 0.13 -0.13 -0.05 -0.02 -0.18 0.09 -0.04 -0.01 5 1 0.09 -0.27 -0.29 0.00 -0.16 0.39 -0.18 0.33 0.26 6 1 0.13 0.04 0.02 -0.05 -0.14 0.11 -0.22 -0.28 -0.25 7 1 0.09 0.27 -0.29 0.00 -0.16 -0.39 -0.18 -0.33 0.26 8 1 0.13 -0.04 0.02 0.05 -0.14 -0.11 -0.22 0.28 -0.26 9 6 -0.03 -0.04 0.11 0.04 -0.03 -0.09 -0.03 -0.03 0.09 10 1 -0.27 -0.12 0.08 0.24 -0.16 -0.15 -0.12 -0.18 0.03 11 6 -0.03 0.04 0.11 -0.04 -0.03 0.09 -0.03 0.03 0.09 12 1 -0.27 0.12 0.08 -0.24 -0.16 0.15 -0.12 0.18 0.03 13 1 0.06 0.12 0.18 -0.04 0.13 0.16 0.07 -0.02 -0.03 14 1 0.06 -0.12 0.18 0.04 0.13 -0.16 0.07 0.02 -0.03 15 6 0.04 0.00 -0.02 0.03 -0.05 0.02 -0.08 -0.01 -0.04 16 1 -0.04 -0.06 0.27 0.10 -0.18 0.07 -0.06 -0.05 -0.02 17 6 0.04 0.00 -0.02 -0.03 -0.05 -0.02 -0.08 0.01 -0.04 18 1 -0.04 0.06 0.27 -0.10 -0.18 -0.07 -0.06 0.05 -0.02 19 6 0.06 0.00 -0.13 -0.09 0.01 0.09 0.04 0.00 -0.08 20 6 0.06 0.00 -0.13 0.09 0.01 -0.09 0.04 0.00 -0.08 21 8 -0.01 -0.01 0.03 0.03 -0.02 -0.02 -0.01 0.00 0.02 22 8 -0.01 0.01 0.03 -0.03 -0.02 0.02 -0.01 0.00 0.02 23 8 -0.02 0.00 0.05 0.00 0.05 0.00 -0.02 0.00 0.03 22 23 24 A A A Frequencies -- 920.0648 972.2982 1022.8016 Red. masses -- 2.4841 3.4211 2.4130 Frc consts -- 1.2390 1.9055 1.4873 IR Inten -- 50.7746 8.0107 0.2977 Raman Activ -- 2.1422 2.1268 8.1788 Depolar (P) -- 0.6564 0.4938 0.3197 Depolar (U) -- 0.7926 0.6611 0.4845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.02 0.01 -0.13 -0.02 -0.03 -0.03 0.01 2 6 0.02 0.01 -0.04 0.00 0.12 0.09 0.16 0.08 0.01 3 6 0.02 -0.01 -0.04 0.00 -0.12 0.09 0.16 -0.08 0.01 4 6 -0.05 -0.09 0.02 0.01 0.13 -0.02 -0.03 0.03 0.01 5 1 0.12 -0.12 -0.13 -0.03 -0.15 0.07 0.09 -0.34 0.07 6 1 0.12 0.27 0.15 0.00 -0.22 0.02 0.09 0.20 0.02 7 1 0.12 0.12 -0.13 -0.03 0.15 0.07 0.09 0.34 0.07 8 1 0.12 -0.27 0.15 0.00 0.22 0.02 0.09 -0.19 0.03 9 6 0.12 -0.07 0.09 0.18 0.11 0.01 -0.09 -0.03 -0.03 10 1 0.12 -0.20 0.03 0.31 0.16 0.03 -0.13 -0.04 -0.03 11 6 0.12 0.07 0.09 0.18 -0.11 0.01 -0.09 0.03 -0.03 12 1 0.12 0.20 0.03 0.31 -0.16 0.03 -0.13 0.04 -0.03 13 1 0.10 -0.01 -0.22 -0.03 -0.13 0.37 0.45 -0.09 0.07 14 1 0.10 0.01 -0.22 -0.03 0.13 0.37 0.46 0.09 0.07 15 6 -0.07 0.00 0.07 -0.09 -0.02 -0.05 -0.10 -0.04 -0.04 16 1 0.15 -0.02 -0.38 -0.17 0.01 0.04 -0.06 -0.06 -0.12 17 6 -0.07 0.00 0.07 -0.09 0.02 -0.05 -0.11 0.04 -0.04 18 1 0.15 0.02 -0.38 -0.17 -0.01 0.04 -0.07 0.06 -0.12 19 6 0.02 -0.01 -0.08 0.01 -0.04 -0.01 -0.03 0.02 0.04 20 6 0.02 0.01 -0.08 0.01 0.04 -0.01 -0.03 -0.02 0.05 21 8 -0.02 -0.02 0.01 -0.04 -0.04 -0.02 0.02 0.02 0.00 22 8 -0.02 0.02 0.01 -0.04 0.04 -0.02 0.02 -0.02 0.00 23 8 -0.11 0.00 -0.02 -0.10 0.00 -0.05 0.04 0.00 0.01 25 26 27 A A A Frequencies -- 1023.6886 1054.3557 1093.9769 Red. masses -- 3.1003 3.0070 2.8793 Frc consts -- 1.9142 1.9695 2.0303 IR Inten -- 25.6842 49.5997 1.4160 Raman Activ -- 0.0215 0.1040 12.2115 Depolar (P) -- 0.7069 0.7500 0.6946 Depolar (U) -- 0.8283 0.8571 0.8198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.05 0.08 0.03 -0.01 -0.02 0.20 -0.09 2 6 -0.11 -0.04 -0.02 0.08 -0.04 0.06 0.06 -0.05 0.12 3 6 0.12 -0.04 0.02 -0.08 -0.04 -0.06 0.06 0.05 0.12 4 6 0.04 0.01 -0.05 -0.08 0.03 0.01 -0.02 -0.20 -0.09 5 1 0.03 0.02 -0.09 -0.06 0.04 0.25 0.03 0.18 -0.15 6 1 0.04 -0.03 0.20 -0.09 0.07 -0.29 0.02 0.28 -0.09 7 1 -0.03 0.03 0.10 0.06 0.04 -0.25 0.03 -0.18 -0.15 8 1 -0.04 -0.04 -0.20 0.09 0.07 0.29 0.02 -0.28 -0.09 9 6 -0.04 0.00 -0.14 -0.12 0.03 -0.05 0.01 0.11 0.00 10 1 0.01 -0.16 -0.21 -0.30 0.04 -0.04 -0.12 0.43 0.14 11 6 0.03 0.01 0.14 0.12 0.03 0.05 0.01 -0.11 0.00 12 1 -0.01 -0.16 0.21 0.30 0.04 0.04 -0.12 -0.43 0.14 13 1 0.34 -0.05 0.09 -0.23 -0.03 -0.15 0.02 0.04 0.11 14 1 -0.32 -0.05 -0.09 0.23 -0.03 0.15 0.02 -0.04 0.11 15 6 -0.12 0.03 -0.05 0.10 0.00 0.05 -0.04 -0.01 -0.04 16 1 -0.30 0.27 -0.06 0.13 -0.15 0.22 0.00 -0.16 0.12 17 6 0.12 0.03 0.05 -0.10 0.00 -0.05 -0.04 0.01 -0.04 18 1 0.30 0.27 0.06 -0.13 -0.15 -0.22 0.00 0.16 0.12 19 6 0.00 0.03 0.09 -0.02 0.04 0.05 0.01 -0.02 0.01 20 6 0.00 0.03 -0.08 0.02 0.05 -0.05 0.01 0.02 0.01 21 8 0.00 0.06 -0.02 0.00 0.06 -0.01 -0.01 -0.01 -0.01 22 8 0.00 0.06 0.02 0.00 0.06 0.01 -0.01 0.01 -0.01 23 8 0.00 -0.18 0.00 0.00 -0.22 0.00 -0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 1105.0064 1120.2804 1161.9199 Red. masses -- 4.6818 2.5980 1.5655 Frc consts -- 3.3681 1.9211 1.2452 IR Inten -- 37.4565 4.0003 5.0881 Raman Activ -- 0.3914 2.4033 0.6465 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.08 0.00 0.00 0.12 0.04 -0.01 0.01 2 6 0.03 0.23 -0.09 0.02 -0.12 -0.16 -0.02 -0.02 -0.06 3 6 -0.03 0.23 0.09 -0.02 -0.12 0.16 0.02 -0.02 0.06 4 6 0.00 -0.08 0.08 0.00 0.00 -0.12 -0.04 -0.01 -0.01 5 1 -0.01 -0.18 0.03 0.04 -0.07 0.11 -0.02 -0.01 0.14 6 1 0.01 -0.14 -0.04 -0.01 -0.04 0.12 -0.05 -0.07 -0.09 7 1 0.01 -0.18 -0.03 -0.04 -0.07 -0.11 0.02 -0.01 -0.14 8 1 -0.01 -0.14 0.04 0.01 -0.04 -0.12 0.05 -0.07 0.09 9 6 -0.13 -0.06 0.15 -0.04 0.07 0.05 -0.02 0.01 0.04 10 1 -0.22 -0.06 0.16 -0.09 0.22 0.11 0.02 0.04 0.05 11 6 0.13 -0.06 -0.15 0.04 0.07 -0.05 0.02 0.01 -0.04 12 1 0.22 -0.06 -0.16 0.09 0.22 -0.11 -0.02 0.04 -0.05 13 1 0.00 0.23 0.31 -0.05 -0.13 0.39 0.09 -0.02 0.17 14 1 0.00 0.23 -0.31 0.05 -0.13 -0.39 -0.09 -0.02 -0.17 15 6 -0.12 -0.08 -0.05 0.02 0.06 0.05 0.05 0.02 -0.11 16 1 -0.07 -0.04 -0.23 0.17 0.11 -0.34 -0.30 0.07 0.55 17 6 0.12 -0.08 0.05 -0.02 0.06 -0.05 -0.05 0.02 0.11 18 1 0.07 -0.04 0.23 -0.17 0.11 0.34 0.30 0.07 -0.55 19 6 -0.02 0.06 -0.06 0.01 0.01 -0.05 0.03 -0.01 -0.02 20 6 0.02 0.06 0.06 -0.01 0.01 0.05 -0.03 -0.01 0.02 21 8 0.00 0.04 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 22 8 0.00 0.04 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 23 8 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1184.6197 1200.1553 1208.7492 Red. masses -- 3.5417 1.9254 4.3524 Frc consts -- 2.9283 1.6340 3.7468 IR Inten -- 14.4699 32.3864 200.1674 Raman Activ -- 10.5838 0.8766 0.1515 Depolar (P) -- 0.6802 0.7500 0.7500 Depolar (U) -- 0.8097 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.06 0.14 0.00 -0.01 0.04 0.01 0.00 2 6 0.08 -0.03 -0.16 -0.09 0.00 0.02 -0.04 -0.04 0.02 3 6 0.08 0.03 -0.16 0.09 0.00 -0.02 0.04 -0.04 -0.02 4 6 0.01 0.07 0.06 -0.14 0.00 0.01 -0.04 0.01 0.00 5 1 0.03 -0.22 0.15 -0.08 0.13 0.32 -0.02 0.07 0.08 6 1 0.00 0.15 -0.10 -0.14 -0.12 -0.34 -0.03 0.01 -0.10 7 1 0.03 0.22 0.15 0.08 0.13 -0.32 0.02 0.06 -0.08 8 1 0.00 -0.15 -0.10 0.14 -0.12 0.34 0.03 0.01 0.10 9 6 -0.08 0.23 0.10 -0.02 -0.03 0.03 0.19 -0.05 0.07 10 1 0.01 0.28 0.11 0.05 -0.12 -0.01 0.51 0.05 0.10 11 6 -0.08 -0.23 0.10 0.02 -0.03 -0.03 -0.19 -0.05 -0.07 12 1 0.01 -0.28 0.11 -0.05 -0.12 0.01 -0.51 0.05 -0.10 13 1 -0.31 0.04 -0.14 0.32 -0.01 -0.04 0.20 -0.04 -0.13 14 1 -0.32 -0.04 -0.14 -0.32 -0.01 0.04 -0.20 -0.04 0.13 15 6 -0.02 0.01 0.03 -0.03 0.02 0.06 0.04 0.02 0.01 16 1 0.17 -0.15 -0.12 0.06 0.08 -0.23 0.00 0.05 0.04 17 6 -0.02 -0.01 0.03 0.03 0.02 -0.06 -0.04 0.02 -0.01 18 1 0.17 0.15 -0.12 -0.06 0.08 0.23 0.00 0.05 -0.04 19 6 0.03 -0.01 -0.05 0.05 -0.03 0.01 -0.18 0.15 -0.14 20 6 0.03 0.01 -0.05 -0.05 -0.03 -0.01 0.18 0.15 0.15 21 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.02 22 8 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 23 8 0.01 0.00 0.03 0.00 0.05 0.00 0.00 -0.20 0.00 34 35 36 A A A Frequencies -- 1267.1291 1283.2821 1303.6620 Red. masses -- 1.1862 1.0899 4.1545 Frc consts -- 1.1221 1.0575 4.1601 IR Inten -- 33.7416 1.3678 215.5739 Raman Activ -- 1.9501 3.2489 4.1069 Depolar (P) -- 0.4167 0.4732 0.7370 Depolar (U) -- 0.5883 0.6424 0.8486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.00 0.01 2 6 -0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.00 0.01 -0.02 3 6 -0.01 0.01 -0.02 0.01 0.02 -0.02 0.00 -0.01 -0.02 4 6 -0.01 0.02 0.01 0.01 -0.01 0.01 0.00 0.00 0.01 5 1 -0.01 0.08 -0.07 0.00 0.12 -0.07 0.00 0.09 -0.05 6 1 0.00 -0.17 0.12 -0.01 0.24 -0.16 0.00 0.20 -0.12 7 1 -0.01 -0.08 -0.07 0.00 -0.12 -0.07 0.00 -0.09 -0.05 8 1 0.00 0.17 0.12 -0.01 -0.24 -0.16 0.00 -0.20 -0.12 9 6 -0.01 -0.01 0.01 -0.01 0.03 0.01 -0.12 -0.05 -0.04 10 1 -0.12 0.39 0.18 0.09 -0.14 -0.06 0.25 -0.19 -0.11 11 6 -0.01 0.01 0.01 -0.01 -0.03 0.01 -0.12 0.05 -0.04 12 1 -0.12 -0.39 0.18 0.09 0.14 -0.06 0.25 0.19 -0.11 13 1 0.28 0.01 -0.17 0.04 0.02 0.33 -0.14 -0.01 0.31 14 1 0.28 -0.01 -0.17 0.04 -0.02 0.33 -0.14 0.01 0.31 15 6 0.01 0.01 0.01 0.01 0.02 0.01 0.01 -0.02 0.00 16 1 -0.16 0.31 -0.10 -0.23 0.42 -0.13 0.14 -0.23 0.07 17 6 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 0.02 0.00 18 1 -0.16 -0.31 -0.10 -0.23 -0.42 -0.13 0.14 0.23 0.07 19 6 0.06 -0.03 0.01 -0.01 0.01 -0.01 0.25 -0.12 0.11 20 6 0.06 0.03 0.01 -0.01 -0.01 -0.01 0.25 0.12 0.11 21 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 23 8 -0.05 0.00 -0.02 0.01 0.00 0.01 -0.19 0.00 -0.09 37 38 39 A A A Frequencies -- 1326.6591 1380.4937 1392.8230 Red. masses -- 1.2174 1.3948 1.1917 Frc consts -- 1.2625 1.5662 1.3620 IR Inten -- 2.5436 0.5786 0.2763 Raman Activ -- 10.5617 7.1113 13.2284 Depolar (P) -- 0.6214 0.7500 0.7500 Depolar (U) -- 0.7665 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 -0.04 0.01 0.04 0.05 -0.01 0.03 2 6 -0.01 0.01 -0.05 0.03 -0.01 -0.04 -0.02 0.00 -0.03 3 6 -0.01 -0.01 -0.05 -0.03 -0.01 0.04 0.02 0.00 0.03 4 6 -0.03 0.02 0.03 0.04 0.01 -0.04 -0.05 -0.01 -0.03 5 1 -0.03 0.37 -0.31 0.04 -0.17 0.03 -0.03 0.40 -0.16 6 1 0.01 -0.07 0.12 0.01 0.31 -0.08 -0.02 -0.25 0.09 7 1 -0.03 -0.37 -0.31 -0.04 -0.17 -0.03 0.03 0.40 0.17 8 1 0.01 0.07 0.12 -0.01 0.31 0.08 0.02 -0.25 -0.09 9 6 -0.01 0.03 0.01 -0.09 0.02 0.05 -0.04 0.01 0.00 10 1 0.06 0.02 0.00 0.34 -0.28 -0.09 0.24 0.00 -0.01 11 6 -0.01 -0.03 0.01 0.09 0.02 -0.05 0.04 0.01 0.00 12 1 0.06 -0.02 0.00 -0.34 -0.28 0.09 -0.24 0.00 0.01 13 1 0.30 -0.03 0.24 0.12 0.00 -0.36 -0.37 0.02 -0.19 14 1 0.30 0.03 0.24 -0.12 0.00 0.36 0.37 0.02 0.19 15 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.03 -0.02 -0.01 16 1 0.15 -0.25 0.03 -0.01 0.01 0.00 -0.03 -0.02 -0.01 17 6 0.00 0.04 0.02 0.00 0.00 0.00 0.03 -0.02 0.01 18 1 0.15 0.25 0.03 0.01 0.01 0.00 0.03 -0.02 0.01 19 6 -0.02 0.01 -0.02 0.02 0.00 -0.02 0.01 0.00 -0.02 20 6 -0.02 -0.01 -0.02 -0.02 0.00 0.02 -0.01 0.00 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1395.8070 1434.8291 1438.1013 Red. masses -- 1.3587 1.3578 1.3140 Frc consts -- 1.5596 1.6469 1.6011 IR Inten -- 5.4011 6.3510 0.8058 Raman Activ -- 1.2992 4.8586 5.5203 Depolar (P) -- 0.6565 0.6384 0.7500 Depolar (U) -- 0.7927 0.7793 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.03 0.04 -0.02 0.01 -0.01 0.03 2 6 -0.06 0.01 0.00 0.06 -0.04 0.04 0.06 0.00 -0.06 3 6 -0.06 -0.01 0.00 0.06 0.04 0.04 -0.06 0.00 0.06 4 6 0.03 0.00 0.00 -0.03 -0.04 -0.02 -0.01 -0.01 -0.03 5 1 0.01 -0.12 0.13 0.01 -0.02 -0.05 -0.01 0.25 -0.14 6 1 -0.03 0.21 -0.23 0.02 -0.30 0.27 0.01 -0.13 0.09 7 1 0.01 0.12 0.13 0.01 0.02 -0.05 0.01 0.25 0.14 8 1 -0.03 -0.21 -0.22 0.02 0.30 0.27 -0.01 -0.12 -0.09 9 6 -0.04 -0.07 0.02 -0.07 0.03 0.00 0.05 0.02 0.05 10 1 0.44 0.33 0.16 0.52 -0.11 -0.09 -0.39 -0.28 -0.05 11 6 -0.04 0.07 0.02 -0.07 -0.03 0.00 -0.05 0.02 -0.05 12 1 0.44 -0.33 0.16 0.52 0.11 -0.09 0.40 -0.27 0.05 13 1 0.14 -0.01 0.05 -0.02 0.05 -0.11 0.28 0.00 -0.25 14 1 0.13 0.01 0.05 -0.02 -0.05 -0.12 -0.28 0.00 0.25 15 6 0.01 -0.01 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 16 1 0.04 -0.08 0.05 -0.05 0.09 -0.02 0.04 -0.05 0.03 17 6 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 0.01 0.01 18 1 0.04 0.08 0.05 -0.05 -0.09 -0.02 -0.04 -0.05 -0.03 19 6 -0.02 0.02 -0.06 0.00 0.01 -0.03 -0.02 0.01 0.02 20 6 -0.02 -0.02 -0.06 0.00 -0.01 -0.03 0.02 0.01 -0.02 21 8 0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 22 8 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 23 8 0.01 0.00 0.02 0.01 0.00 0.01 0.00 -0.01 0.00 43 44 45 A A A Frequencies -- 1458.0413 1468.0121 1476.1714 Red. masses -- 1.3552 1.4509 1.5856 Frc consts -- 1.6975 1.8423 2.0357 IR Inten -- 0.5862 0.0471 8.3367 Raman Activ -- 0.9444 1.6954 1.7205 Depolar (P) -- 0.7500 0.7500 0.7189 Depolar (U) -- 0.8571 0.8571 0.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.01 0.01 0.02 0.03 -0.01 2 6 -0.01 0.02 -0.07 -0.10 0.00 -0.04 -0.10 -0.04 0.01 3 6 0.01 0.02 0.07 0.10 0.00 0.04 -0.10 0.04 0.01 4 6 0.00 0.00 -0.04 0.00 0.01 -0.01 0.02 -0.03 -0.01 5 1 0.01 0.00 0.01 0.01 -0.18 0.15 0.01 -0.21 0.20 6 1 -0.02 0.13 -0.07 -0.02 0.17 -0.13 -0.02 -0.01 -0.06 7 1 -0.01 0.00 -0.01 -0.01 -0.18 -0.15 0.01 0.21 0.20 8 1 0.02 0.13 0.07 0.02 0.17 0.12 -0.02 0.01 -0.06 9 6 0.00 -0.08 -0.05 0.07 0.03 0.02 0.01 0.10 0.00 10 1 -0.11 0.51 0.20 -0.29 -0.16 -0.04 0.00 -0.25 -0.15 11 6 0.00 -0.08 0.05 -0.07 0.03 -0.02 0.01 -0.10 0.00 12 1 0.11 0.51 -0.20 0.29 -0.16 0.04 0.00 0.25 -0.15 13 1 0.11 0.03 -0.37 -0.43 0.02 -0.18 0.54 0.03 -0.11 14 1 -0.11 0.03 0.37 0.43 0.02 0.18 0.54 -0.03 -0.11 15 6 -0.02 0.00 -0.02 -0.01 -0.03 0.00 0.02 -0.02 0.00 16 1 0.01 -0.05 0.01 -0.13 0.16 -0.06 0.02 -0.03 0.04 17 6 0.02 0.00 0.02 0.01 -0.03 0.00 0.02 0.02 0.00 18 1 -0.01 -0.05 -0.01 0.13 0.16 0.06 0.02 0.03 0.04 19 6 0.01 -0.01 0.00 -0.01 0.00 0.01 0.02 -0.02 0.01 20 6 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.02 0.02 0.01 21 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1496.8959 1511.8154 1529.5061 Red. masses -- 1.3538 1.3373 1.5037 Frc consts -- 1.7872 1.8008 2.0726 IR Inten -- 0.3340 2.4894 4.3455 Raman Activ -- 0.0627 2.6719 0.4805 Depolar (P) -- 0.7500 0.7487 0.7500 Depolar (U) -- 0.8571 0.8563 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.06 0.00 0.08 -0.02 0.00 -0.05 0.04 2 6 0.03 0.00 -0.02 -0.01 -0.02 -0.08 0.03 0.04 0.02 3 6 -0.03 0.00 0.02 -0.01 0.02 -0.08 -0.03 0.04 -0.02 4 6 0.00 0.08 0.06 0.00 -0.08 -0.02 0.00 -0.05 -0.04 5 1 0.01 -0.24 0.17 0.03 -0.26 0.23 -0.02 0.24 -0.16 6 1 0.02 -0.40 0.28 0.00 -0.26 0.22 0.01 0.20 -0.11 7 1 -0.01 -0.24 -0.17 0.03 0.26 0.23 0.02 0.24 0.16 8 1 -0.02 -0.40 -0.28 0.00 0.26 0.22 -0.01 0.20 0.11 9 6 -0.02 -0.01 0.00 0.01 -0.03 0.01 -0.01 -0.01 -0.01 10 1 0.04 0.04 0.02 -0.09 0.09 0.06 0.00 0.05 0.02 11 6 0.02 -0.01 0.00 0.01 0.03 0.01 0.01 -0.01 0.01 12 1 -0.04 0.04 -0.02 -0.09 -0.09 0.06 0.00 0.05 -0.02 13 1 0.05 0.00 -0.22 -0.03 0.01 0.48 0.07 0.04 0.10 14 1 -0.05 0.00 0.22 -0.03 -0.01 0.48 -0.07 0.04 -0.10 15 6 0.05 -0.03 0.02 0.01 0.00 0.01 0.10 -0.06 0.04 16 1 -0.14 0.28 -0.07 0.02 -0.01 -0.01 -0.25 0.49 -0.12 17 6 -0.05 -0.03 -0.02 0.01 0.00 0.01 -0.10 -0.06 -0.04 18 1 0.14 0.28 0.07 0.02 0.01 -0.01 0.25 0.50 0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1662.4687 1682.6072 1828.4459 Red. masses -- 1.0726 1.0855 5.5221 Frc consts -- 1.7467 1.8107 10.8773 IR Inten -- 5.0927 9.7110 0.6261 Raman Activ -- 15.0330 10.6452 14.6764 Depolar (P) -- 0.7500 0.6999 0.1957 Depolar (U) -- 0.8571 0.8235 0.3274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.04 0.00 -0.03 -0.05 0.00 -0.01 0.01 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.05 0.00 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.05 0.00 4 6 0.00 -0.03 0.04 0.00 0.03 -0.05 0.00 0.01 0.01 5 1 -0.29 0.22 0.36 -0.29 0.22 0.35 0.03 0.00 -0.06 6 1 0.32 0.22 0.30 0.32 0.23 0.29 -0.04 0.00 -0.04 7 1 0.29 0.22 -0.36 -0.29 -0.22 0.35 0.03 0.00 -0.06 8 1 -0.32 0.22 -0.30 0.32 -0.23 0.29 -0.04 0.00 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 13 1 0.00 -0.01 -0.01 0.01 0.01 0.00 0.25 -0.07 0.13 14 1 0.00 -0.01 0.01 0.01 -0.01 0.00 0.25 0.07 0.13 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.45 -0.02 16 1 0.01 -0.02 0.00 0.01 0.00 0.00 0.39 -0.12 0.18 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.45 -0.02 18 1 -0.01 -0.02 0.00 0.01 0.00 0.00 0.39 0.12 0.18 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1987.4494 2076.2478 3229.5280 Red. masses -- 13.0601 12.8036 1.0613 Frc consts -- 30.3941 32.5193 6.5218 IR Inten -- 547.7946 128.7816 14.9754 Raman Activ -- 7.7084 17.0816 26.6852 Depolar (P) -- 0.7500 0.2082 0.7500 Depolar (U) -- 0.8571 0.3447 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.04 5 1 0.01 0.02 -0.02 0.00 0.02 -0.01 0.51 0.21 0.24 6 1 -0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.30 0.12 0.18 7 1 -0.01 0.02 0.02 0.00 -0.02 -0.01 -0.51 0.21 -0.24 8 1 0.01 -0.01 0.02 0.00 -0.01 -0.01 0.30 0.12 -0.18 9 6 -0.02 -0.04 -0.01 -0.04 -0.03 -0.02 0.00 0.00 0.00 10 1 0.04 0.04 0.02 0.07 0.06 0.00 0.00 0.00 0.00 11 6 0.02 -0.04 0.01 -0.04 0.03 -0.02 0.00 0.00 0.00 12 1 -0.04 0.04 -0.02 0.07 -0.06 0.00 0.00 0.00 0.00 13 1 -0.03 0.01 -0.01 0.03 -0.01 0.00 0.00 -0.06 0.00 14 1 0.03 0.01 0.01 0.03 0.01 0.00 0.00 -0.06 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.26 0.51 0.14 0.22 0.54 0.12 0.00 0.00 0.00 20 6 -0.26 0.51 -0.14 0.22 -0.54 0.12 0.00 0.00 0.00 21 8 -0.15 -0.35 -0.08 -0.13 -0.32 -0.07 0.00 0.00 0.00 22 8 0.15 -0.35 0.08 -0.13 0.32 -0.07 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3242.8969 3265.5363 3272.4151 Red. masses -- 1.0611 1.1038 1.0857 Frc consts -- 6.5745 6.9348 6.8500 IR Inten -- 25.0875 0.3156 0.0029 Raman Activ -- 111.2066 40.1550 32.5378 Depolar (P) -- 0.0911 0.7500 0.7500 Depolar (U) -- 0.1670 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 -0.06 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.01 0.03 -0.04 0.06 0.01 -0.01 0.00 0.00 0.00 5 1 0.49 0.20 0.23 0.30 0.13 0.16 -0.01 0.00 0.00 6 1 -0.32 0.13 0.20 0.47 -0.20 -0.32 -0.04 0.02 0.03 7 1 0.49 -0.20 0.23 -0.30 0.13 -0.16 0.01 0.00 0.00 8 1 -0.32 -0.13 0.20 -0.47 -0.20 0.32 0.04 0.02 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 10 1 0.00 0.00 -0.01 0.00 -0.02 0.04 0.03 -0.26 0.63 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 12 1 0.00 0.00 -0.01 0.00 -0.02 -0.04 -0.03 -0.26 -0.63 13 1 0.00 0.10 0.00 0.00 0.05 0.00 0.00 0.17 0.01 14 1 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 0.17 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3283.0415 3287.8117 3288.1228 Red. masses -- 1.0855 1.1034 1.0864 Frc consts -- 6.8936 7.0273 6.9206 IR Inten -- 1.7548 31.3670 25.5708 Raman Activ -- 81.1448 77.5264 2.7157 Depolar (P) -- 0.7287 0.7499 0.7499 Depolar (U) -- 0.8430 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.06 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 3 6 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 4 6 -0.01 0.00 0.00 -0.06 0.00 0.01 0.00 0.00 0.00 5 1 0.08 0.03 0.04 0.32 0.14 0.17 0.02 0.01 0.01 6 1 0.02 -0.01 -0.01 0.43 -0.19 -0.29 -0.05 0.02 0.04 7 1 0.08 -0.03 0.04 0.32 -0.14 0.17 -0.02 0.01 -0.01 8 1 0.02 0.01 -0.01 0.43 0.19 -0.29 0.05 0.02 -0.04 9 6 0.00 0.02 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.01 10 1 0.02 -0.21 0.51 0.00 0.06 -0.14 0.00 0.07 -0.17 11 6 0.00 -0.02 -0.04 0.00 0.01 0.01 0.00 -0.01 -0.01 12 1 0.02 0.21 0.51 0.00 -0.06 -0.14 0.00 0.07 0.16 13 1 -0.01 -0.42 -0.01 0.00 -0.09 0.00 0.02 0.67 0.02 14 1 -0.01 0.42 -0.01 0.00 0.09 0.00 -0.02 0.68 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.02 0.01 0.01 0.00 0.00 -0.04 -0.04 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.02 0.01 0.01 0.00 0.00 0.04 -0.04 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3293.4870 3364.7226 3392.0239 Red. masses -- 1.0882 1.0858 1.1045 Frc consts -- 6.9546 7.2426 7.4872 IR Inten -- 0.3257 2.4209 17.2510 Raman Activ -- 197.9470 75.9622 155.1368 Depolar (P) -- 0.1296 0.7500 0.1500 Depolar (U) -- 0.2294 0.8571 0.2608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.14 -0.06 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.14 0.06 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.15 0.37 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.15 0.37 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.55 0.02 0.00 -0.06 0.00 0.00 0.05 0.00 14 1 0.01 -0.55 0.02 0.00 -0.06 0.00 0.00 -0.05 0.00 15 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 16 1 -0.03 -0.03 -0.02 -0.52 -0.40 -0.25 0.52 0.40 0.25 17 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 18 1 -0.03 0.03 -0.02 0.52 -0.40 0.25 0.52 -0.40 0.25 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1411.633221939.887902628.11734 X 0.99999 0.00000 -0.00409 Y 0.00000 1.00000 0.00000 Z 0.00409 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06136 0.04465 0.03296 Rotational constants (GHZ): 1.27848 0.93033 0.68670 Zero-point vibrational energy 526015.1 (Joules/Mol) 125.72063 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.21 201.61 260.94 291.33 418.93 (Kelvin) 504.12 600.93 602.33 681.66 828.27 900.71 919.47 971.10 1003.71 1054.22 1091.66 1200.32 1200.97 1233.00 1291.07 1300.33 1323.77 1398.92 1471.58 1472.86 1516.98 1573.99 1589.86 1611.83 1671.74 1704.40 1726.75 1739.12 1823.11 1846.35 1875.68 1908.76 1986.22 2003.96 2008.25 2064.40 2069.10 2097.79 2112.14 2123.88 2153.70 2175.16 2200.62 2391.92 2420.89 2630.72 2859.49 2987.25 4646.56 4665.80 4698.37 4708.27 4723.56 4730.42 4730.87 4738.59 4841.08 4880.36 Zero-point correction= 0.200349 (Hartree/Particle) Thermal correction to Energy= 0.209098 Thermal correction to Enthalpy= 0.210043 Thermal correction to Gibbs Free Energy= 0.165630 Sum of electronic and zero-point Energies= -605.518387 Sum of electronic and thermal Energies= -605.509637 Sum of electronic and thermal Enthalpies= -605.508693 Sum of electronic and thermal Free Energies= -605.553106 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.211 35.246 93.475 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.355 Vibrational 129.434 29.285 21.682 Vibration 1 0.595 1.979 4.923 Vibration 2 0.615 1.913 2.802 Vibration 3 0.630 1.865 2.314 Vibration 4 0.639 1.836 2.110 Vibration 5 0.687 1.690 1.467 Vibration 6 0.727 1.574 1.164 Vibration 7 0.781 1.432 0.900 Vibration 8 0.781 1.430 0.897 Vibration 9 0.831 1.308 0.727 Vibration 10 0.932 1.084 0.493 Q Log10(Q) Ln(Q) Total Bot 0.654284D-76 -76.184234 -175.420681 Total V=0 0.932219D+16 15.969518 36.771173 Vib (Bot) 0.729512D-90 -90.136968 -207.548038 Vib (Bot) 1 0.436122D+01 0.639608 1.472752 Vib (Bot) 2 0.145102D+01 0.161674 0.372269 Vib (Bot) 3 0.110694D+01 0.044122 0.101595 Vib (Bot) 4 0.983801D+00 -0.007093 -0.016331 Vib (Bot) 5 0.656356D+00 -0.182861 -0.421052 Vib (Bot) 6 0.526434D+00 -0.278656 -0.641630 Vib (Bot) 7 0.421148D+00 -0.375565 -0.864770 Vib (Bot) 8 0.419859D+00 -0.376897 -0.867837 Vib (Bot) 9 0.354885D+00 -0.449913 -1.035962 Vib (Bot) 10 0.265844D+00 -0.575373 -1.324846 Vib (V=0) 0.103940D+03 2.016784 4.643817 Vib (V=0) 1 0.488979D+01 0.689290 1.587149 Vib (V=0) 2 0.203475D+01 0.308512 0.710375 Vib (V=0) 3 0.171462D+01 0.234168 0.539192 Vib (V=0) 4 0.160357D+01 0.205088 0.472232 Vib (V=0) 5 0.132511D+01 0.122251 0.281494 Vib (V=0) 6 0.122604D+01 0.088504 0.203789 Vib (V=0) 7 0.115373D+01 0.062105 0.143002 Vib (V=0) 8 0.115290D+01 0.061793 0.142283 Vib (V=0) 9 0.111314D+01 0.046551 0.107187 Vib (V=0) 10 0.106628D+01 0.027871 0.064176 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.960325D+06 5.982418 13.775027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023927 -0.000018100 -0.000021188 2 6 -0.000010209 -0.000030534 0.000032818 3 6 -0.000027207 0.000020310 0.000021422 4 6 0.000019354 0.000024342 -0.000003731 5 1 0.000009323 -0.000004345 -0.000003215 6 1 -0.000003755 0.000003513 0.000008640 7 1 0.000007327 0.000005617 0.000000234 8 1 -0.000001671 -0.000000384 0.000004245 9 6 -0.000009524 0.000015795 -0.000015046 10 1 -0.000002746 -0.000000261 -0.000000649 11 6 0.000027461 0.000002195 -0.000013675 12 1 -0.000006207 -0.000002665 -0.000001117 13 1 0.000001367 0.000002631 -0.000000027 14 1 0.000002575 0.000000699 -0.000009884 15 6 -0.000020239 -0.000035615 -0.000003075 16 1 -0.000011306 0.000008168 0.000007306 17 6 -0.000015390 0.000024984 0.000010145 18 1 -0.000010891 -0.000013411 0.000004364 19 6 0.000047904 -0.000058724 -0.000026876 20 6 -0.000010010 -0.000027872 0.000009571 21 8 -0.000004247 0.000015830 0.000001535 22 8 0.000000088 0.000014907 -0.000001717 23 8 -0.000005925 0.000052920 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058724 RMS 0.000017873 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041297 RMS 0.000009191 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00562 0.00634 0.01410 0.01722 Eigenvalues --- 0.01926 0.02272 0.02907 0.02972 0.03294 Eigenvalues --- 0.04023 0.04341 0.04648 0.04723 0.05028 Eigenvalues --- 0.05131 0.05174 0.05334 0.05361 0.05834 Eigenvalues --- 0.06110 0.06570 0.07788 0.08238 0.09304 Eigenvalues --- 0.09415 0.09805 0.10002 0.10941 0.12041 Eigenvalues --- 0.12594 0.12960 0.13898 0.17067 0.19257 Eigenvalues --- 0.20405 0.21957 0.22536 0.23485 0.25116 Eigenvalues --- 0.25791 0.25892 0.26560 0.27384 0.28311 Eigenvalues --- 0.28820 0.32357 0.33732 0.36998 0.37357 Eigenvalues --- 0.37707 0.37963 0.37983 0.38126 0.38271 Eigenvalues --- 0.38312 0.38470 0.40189 0.40286 0.40984 Eigenvalues --- 0.62722 1.03403 1.04947 Angle between quadratic step and forces= 65.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018543 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93369 -0.00001 0.00000 -0.00007 -0.00007 2.93361 R2 2.94524 0.00003 0.00000 0.00012 0.00012 2.94535 R3 2.04703 -0.00001 0.00000 0.00000 0.00000 2.04703 R4 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R5 2.93447 0.00001 0.00000 0.00004 0.00004 2.93451 R6 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R7 2.86563 -0.00003 0.00000 -0.00003 -0.00003 2.86561 R8 2.93366 0.00000 0.00000 -0.00005 -0.00005 2.93361 R9 2.93457 -0.00001 0.00000 -0.00006 -0.00006 2.93451 R10 2.04048 0.00000 0.00000 0.00000 0.00000 2.04048 R11 2.86561 -0.00002 0.00000 0.00000 0.00000 2.86561 R12 2.04703 0.00000 0.00000 -0.00001 -0.00001 2.04703 R13 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R14 2.04262 0.00000 0.00000 0.00000 0.00000 2.04262 R15 2.90128 0.00001 0.00000 -0.00001 -0.00001 2.90128 R16 2.86514 -0.00002 0.00000 -0.00009 -0.00009 2.86505 R17 2.04261 0.00000 0.00000 0.00000 0.00000 2.04262 R18 2.86504 0.00000 0.00000 0.00001 0.00001 2.86505 R19 2.02441 0.00000 0.00000 -0.00001 -0.00001 2.02440 R20 2.49340 -0.00001 0.00000 -0.00003 -0.00003 2.49337 R21 2.02441 0.00000 0.00000 -0.00001 -0.00001 2.02440 R22 2.24765 -0.00001 0.00000 -0.00003 -0.00003 2.24762 R23 2.61549 0.00004 0.00000 0.00018 0.00018 2.61567 R24 2.24759 0.00001 0.00000 0.00003 0.00003 2.24762 R25 2.61580 -0.00002 0.00000 -0.00012 -0.00012 2.61567 A1 1.90856 0.00000 0.00000 0.00003 0.00003 1.90859 A2 1.92197 0.00000 0.00000 0.00000 0.00000 1.92196 A3 1.89443 0.00001 0.00000 0.00007 0.00007 1.89450 A4 1.94017 0.00000 0.00000 0.00001 0.00001 1.94018 A5 1.92546 0.00000 0.00000 -0.00006 -0.00006 1.92541 A6 1.87253 0.00000 0.00000 -0.00005 -0.00005 1.87248 A7 1.89528 0.00002 0.00000 0.00013 0.00013 1.89542 A8 1.93737 0.00000 0.00000 0.00012 0.00012 1.93749 A9 1.87650 -0.00001 0.00000 -0.00005 -0.00005 1.87645 A10 1.91731 0.00000 0.00000 0.00000 0.00000 1.91730 A11 1.86180 -0.00002 0.00000 -0.00018 -0.00018 1.86163 A12 1.97247 0.00000 0.00000 -0.00003 -0.00003 1.97244 A13 1.89527 0.00003 0.00000 0.00014 0.00014 1.89542 A14 1.93745 0.00000 0.00000 0.00004 0.00004 1.93749 A15 1.87656 -0.00001 0.00000 -0.00011 -0.00011 1.87645 A16 1.91726 0.00000 0.00000 0.00004 0.00004 1.91730 A17 1.86175 -0.00002 0.00000 -0.00012 -0.00012 1.86163 A18 1.97243 0.00001 0.00000 0.00001 0.00001 1.97244 A19 1.90859 -0.00001 0.00000 0.00000 0.00000 1.90859 A20 1.94015 0.00000 0.00000 0.00003 0.00003 1.94018 A21 1.92544 0.00000 0.00000 -0.00003 -0.00003 1.92541 A22 1.92195 0.00000 0.00000 0.00002 0.00002 1.92196 A23 1.89449 0.00001 0.00000 0.00001 0.00001 1.89450 A24 1.87251 0.00000 0.00000 -0.00003 -0.00003 1.87248 A25 1.91279 0.00000 0.00000 -0.00003 -0.00003 1.91276 A26 1.91644 0.00000 0.00000 0.00001 0.00001 1.91646 A27 1.94307 0.00000 0.00000 -0.00002 -0.00002 1.94306 A28 1.96485 0.00000 0.00000 0.00001 0.00001 1.96486 A29 1.89800 0.00000 0.00000 -0.00001 -0.00001 1.89799 A30 1.82773 0.00000 0.00000 0.00004 0.00004 1.82777 A31 1.91640 0.00000 0.00000 0.00005 0.00005 1.91646 A32 1.91272 0.00000 0.00000 0.00004 0.00004 1.91276 A33 1.94305 0.00000 0.00000 0.00000 0.00000 1.94306 A34 1.96490 0.00000 0.00000 -0.00004 -0.00004 1.96486 A35 1.82778 0.00000 0.00000 -0.00001 -0.00001 1.82777 A36 1.89804 0.00000 0.00000 -0.00005 -0.00005 1.89799 A37 2.11255 -0.00002 0.00000 -0.00013 -0.00013 2.11242 A38 2.00214 0.00001 0.00000 0.00005 0.00005 2.00219 A39 2.16842 0.00001 0.00000 0.00007 0.00007 2.16850 A40 2.00216 0.00001 0.00000 0.00003 0.00003 2.00219 A41 2.11256 -0.00002 0.00000 -0.00013 -0.00013 2.11242 A42 2.16840 0.00001 0.00000 0.00010 0.00010 2.16850 A43 2.25327 0.00002 0.00000 0.00012 0.00012 2.25338 A44 1.90019 -0.00001 0.00000 -0.00005 -0.00005 1.90015 A45 2.12954 0.00000 0.00000 -0.00007 -0.00007 2.12947 A46 2.25347 -0.00001 0.00000 -0.00009 -0.00009 2.25338 A47 1.90013 0.00000 0.00000 0.00001 0.00001 1.90015 A48 2.12940 0.00001 0.00000 0.00007 0.00007 2.12947 A49 1.96894 0.00001 0.00000 0.00000 0.00000 1.96895 D1 -1.05056 0.00001 0.00000 0.00003 0.00003 -1.05053 D2 3.12320 0.00000 0.00000 -0.00013 -0.00013 3.12307 D3 0.95764 0.00000 0.00000 -0.00013 -0.00013 0.95751 D4 1.08616 0.00002 0.00000 0.00006 0.00006 1.08622 D5 -1.02327 0.00000 0.00000 -0.00010 -0.00010 -1.02337 D6 3.09436 0.00000 0.00000 -0.00011 -0.00011 3.09426 D7 3.13124 0.00001 0.00000 0.00004 0.00004 3.13128 D8 1.02182 0.00000 0.00000 -0.00012 -0.00012 1.02170 D9 -1.14374 0.00000 0.00000 -0.00013 -0.00013 -1.14386 D10 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D11 2.12558 0.00000 0.00000 0.00023 0.00023 2.12582 D12 -2.08257 0.00000 0.00000 0.00020 0.00020 -2.08237 D13 -2.12598 0.00000 0.00000 0.00017 0.00017 -2.12582 D14 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D15 2.07482 0.00000 0.00000 0.00017 0.00017 2.07499 D16 2.08211 0.00001 0.00000 0.00026 0.00026 2.08237 D17 -2.07530 0.00000 0.00000 0.00030 0.00030 -2.07499 D18 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D19 -3.06069 -0.00001 0.00000 -0.00026 -0.00026 -3.06094 D20 1.05570 -0.00001 0.00000 -0.00025 -0.00025 1.05544 D21 -0.96022 -0.00002 0.00000 -0.00030 -0.00030 -0.96052 D22 -0.93893 0.00001 0.00000 -0.00002 -0.00002 -0.93895 D23 -3.10573 0.00000 0.00000 -0.00002 -0.00002 -3.10575 D24 1.16154 0.00000 0.00000 -0.00007 -0.00007 1.16147 D25 1.20475 0.00000 0.00000 -0.00017 -0.00017 1.20457 D26 -0.96206 0.00000 0.00000 -0.00017 -0.00017 -0.96223 D27 -2.97798 0.00000 0.00000 -0.00022 -0.00022 -2.97819 D28 -1.01473 -0.00001 0.00000 -0.00004 -0.00004 -1.01477 D29 2.11428 0.00000 0.00000 0.00003 0.00003 2.11431 D30 1.01559 0.00001 0.00000 0.00001 0.00001 1.01559 D31 -2.13859 0.00001 0.00000 0.00008 0.00008 -2.13851 D32 3.12436 0.00000 0.00000 -0.00014 -0.00014 3.12422 D33 -0.02981 0.00000 0.00000 -0.00007 -0.00007 -0.02988 D34 1.05077 -0.00001 0.00000 -0.00024 -0.00024 1.05053 D35 -1.08593 -0.00001 0.00000 -0.00029 -0.00029 -1.08622 D36 -3.13101 -0.00001 0.00000 -0.00027 -0.00027 -3.13128 D37 -3.12299 0.00000 0.00000 -0.00007 -0.00007 -3.12307 D38 1.02349 0.00000 0.00000 -0.00012 -0.00012 1.02337 D39 -1.02159 0.00000 0.00000 -0.00011 -0.00011 -1.02170 D40 -0.95739 0.00000 0.00000 -0.00012 -0.00012 -0.95751 D41 -3.09409 0.00000 0.00000 -0.00016 -0.00016 -3.09426 D42 1.14401 0.00001 0.00000 -0.00015 -0.00015 1.14386 D43 -1.05544 0.00001 0.00000 0.00000 0.00000 -1.05544 D44 3.06095 0.00001 0.00000 -0.00001 -0.00001 3.06094 D45 0.96050 0.00001 0.00000 0.00002 0.00002 0.96052 D46 3.10592 0.00000 0.00000 -0.00016 -0.00016 3.10575 D47 0.93912 0.00000 0.00000 -0.00017 -0.00017 0.93895 D48 -1.16133 0.00000 0.00000 -0.00014 -0.00014 -1.16147 D49 0.96235 0.00000 0.00000 -0.00012 -0.00012 0.96223 D50 -1.20445 0.00000 0.00000 -0.00013 -0.00013 -1.20457 D51 2.97829 0.00000 0.00000 -0.00010 -0.00010 2.97819 D52 -2.11434 0.00001 0.00000 0.00003 0.00003 -2.11431 D53 1.01479 0.00001 0.00000 -0.00002 -0.00002 1.01477 D54 2.13854 -0.00001 0.00000 -0.00002 -0.00002 2.13851 D55 -1.01552 -0.00001 0.00000 -0.00007 -0.00007 -1.01559 D56 0.02988 0.00000 0.00000 0.00000 0.00000 0.02988 D57 -3.12418 0.00000 0.00000 -0.00004 -0.00004 -3.12422 D58 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D59 2.13593 0.00000 0.00000 0.00026 0.00026 2.13618 D60 -2.08805 0.00000 0.00000 0.00017 0.00017 -2.08788 D61 -2.13641 0.00000 0.00000 0.00023 0.00023 -2.13618 D62 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D63 2.05892 0.00000 0.00000 0.00020 0.00020 2.05912 D64 2.08767 0.00000 0.00000 0.00021 0.00021 2.08788 D65 -2.05939 0.00000 0.00000 0.00026 0.00026 -2.05912 D66 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D67 -1.04981 0.00000 0.00000 -0.00006 -0.00006 -1.04987 D68 2.07114 0.00000 0.00000 -0.00005 -0.00005 2.07109 D69 1.05935 0.00000 0.00000 -0.00012 -0.00012 1.05923 D70 -2.10288 0.00000 0.00000 -0.00011 -0.00011 -2.10299 D71 -3.11974 0.00000 0.00000 -0.00009 -0.00009 -3.11983 D72 0.00122 0.00000 0.00000 -0.00008 -0.00008 0.00113 D73 1.05012 0.00000 0.00000 -0.00025 -0.00025 1.04987 D74 -2.07080 0.00000 0.00000 -0.00029 -0.00029 -2.07109 D75 3.12002 0.00000 0.00000 -0.00019 -0.00019 3.11983 D76 -0.00091 0.00000 0.00000 -0.00023 -0.00023 -0.00113 D77 -1.05896 0.00000 0.00000 -0.00027 -0.00027 -1.05923 D78 2.10330 0.00000 0.00000 -0.00031 -0.00031 2.10299 D79 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D80 -3.12864 0.00000 0.00000 0.00002 0.00002 -3.12862 D81 3.12859 0.00000 0.00000 0.00003 0.00003 3.12862 D82 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D83 -0.00191 0.00000 0.00000 -0.00007 -0.00007 -0.00198 D84 3.12079 0.00000 0.00000 -0.00006 -0.00006 3.12073 D85 0.00179 0.00000 0.00000 0.00019 0.00019 0.00198 D86 -3.12089 0.00000 0.00000 0.00016 0.00016 -3.12073 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000993 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-3.916110D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5524 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5586 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0832 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0814 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5529 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0798 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5164 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5524 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5529 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0798 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5164 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0832 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0814 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0809 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5353 -DE/DX = 0.0 ! ! R16 R(9,19) 1.5162 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0809 -DE/DX = 0.0 ! ! R18 R(11,20) 1.5161 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0713 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3195 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0713 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1894 -DE/DX = 0.0 ! ! R23 R(19,23) 1.3841 -DE/DX = 0.0 ! ! R24 R(20,22) 1.1894 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3842 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.3523 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.1205 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.5427 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.1637 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.3209 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.288 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.5917 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.0031 -DE/DX = 0.0 ! ! A9 A(1,2,17) 107.5157 -DE/DX = 0.0 ! ! A10 A(9,2,14) 109.8536 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.6734 -DE/DX = 0.0 ! ! A12 A(14,2,17) 113.0141 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.5912 -DE/DX = 0.0 ! ! A14 A(4,3,13) 111.0079 -DE/DX = 0.0 ! ! A15 A(4,3,15) 107.5191 -DE/DX = 0.0 ! ! A16 A(11,3,13) 109.8511 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.6702 -DE/DX = 0.0 ! ! A18 A(13,3,15) 113.012 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.3542 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.1625 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.3193 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.1194 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.5462 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.2867 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.595 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.8041 -DE/DX = 0.0 ! ! A27 A(2,9,19) 111.33 -DE/DX = 0.0 ! ! A28 A(10,9,11) 112.5774 -DE/DX = 0.0 ! ! A29 A(10,9,19) 108.7473 -DE/DX = 0.0 ! ! A30 A(11,9,19) 104.7213 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.8017 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.591 -DE/DX = 0.0 ! ! A33 A(3,11,20) 111.3288 -DE/DX = 0.0 ! ! A34 A(9,11,12) 112.5805 -DE/DX = 0.0 ! ! A35 A(9,11,20) 104.724 -DE/DX = 0.0 ! ! A36 A(12,11,20) 108.7494 -DE/DX = 0.0 ! ! A37 A(3,15,16) 121.0401 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.7141 -DE/DX = 0.0 ! ! A39 A(16,15,17) 124.2416 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.7152 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.0405 -DE/DX = 0.0 ! ! A42 A(15,17,18) 124.24 -DE/DX = 0.0 ! ! A43 A(9,19,21) 129.1026 -DE/DX = 0.0 ! ! A44 A(9,19,23) 108.8731 -DE/DX = 0.0 ! ! A45 A(21,19,23) 122.0137 -DE/DX = 0.0 ! ! A46 A(11,20,22) 129.1143 -DE/DX = 0.0 ! ! A47 A(11,20,23) 108.8695 -DE/DX = 0.0 ! ! A48 A(22,20,23) 122.0056 -DE/DX = 0.0 ! ! A49 A(19,23,20) 112.812 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -60.1927 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.9461 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 54.8688 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 62.2324 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -58.6289 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 177.2939 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 179.4071 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 58.5458 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -65.5314 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.011 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 121.787 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.3226 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.8099 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0119 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.8785 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.2962 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.9058 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0154 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -175.3644 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 60.4869 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -55.0167 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -53.7966 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -177.9453 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) 66.5511 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 69.0269 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -55.1218 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) -170.6254 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -58.14 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 121.1391 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 58.1888 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -122.5321 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.0127 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -1.7082 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 60.2048 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -62.2192 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -179.3937 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.9344 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 58.6415 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -58.533 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -54.8545 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -177.2786 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 65.547 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -60.4722 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 175.3795 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) 55.0326 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 177.956 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 53.8077 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) -66.5392 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 55.1385 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -69.0097 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) 170.6433 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -121.1426 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 58.1433 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 122.5291 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -58.185 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 1.7117 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.0023 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0115 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 122.3796 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) -119.6366 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -122.4074 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) -0.0162 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) 117.9675 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) 119.6147 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) -117.9942 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) -0.0104 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) -60.1499 -DE/DX = 0.0 ! ! D68 D(2,9,19,23) 118.6677 -DE/DX = 0.0 ! ! D69 D(10,9,19,21) 60.6962 -DE/DX = 0.0 ! ! D70 D(10,9,19,23) -120.4862 -DE/DX = 0.0 ! ! D71 D(11,9,19,21) -178.7479 -DE/DX = 0.0 ! ! D72 D(11,9,19,23) 0.0696 -DE/DX = 0.0 ! ! D73 D(3,11,20,22) 60.1677 -DE/DX = 0.0 ! ! D74 D(3,11,20,23) -118.6481 -DE/DX = 0.0 ! ! D75 D(9,11,20,22) 178.7639 -DE/DX = 0.0 ! ! D76 D(9,11,20,23) -0.0519 -DE/DX = 0.0 ! ! D77 D(12,11,20,22) -60.6741 -DE/DX = 0.0 ! ! D78 D(12,11,20,23) 120.5102 -DE/DX = 0.0 ! ! D79 D(3,15,17,2) -0.005 -DE/DX = 0.0 ! ! D80 D(3,15,17,18) -179.2578 -DE/DX = 0.0 ! ! D81 D(16,15,17,2) 179.2549 -DE/DX = 0.0 ! ! D82 D(16,15,17,18) 0.0021 -DE/DX = 0.0 ! ! D83 D(9,19,23,20) -0.1097 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 178.8081 -DE/DX = 0.0 ! ! D85 D(11,20,23,19) 0.1026 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -178.8138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RHF|3-21G|C10H10O3|KL1111|20-Mar-2 015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |Title Card Required||0,1|C,0.9947871657,-0.8480307141,1.2880138485|C, 1.0663123154,-1.2221591326,-0.216972606|C,0.88920151,1.3483449361,0.02 00964762|C,0.8879372706,0.7002865934,1.4307880546|H,0.1521514927,-1.34 29503971,1.755381087|H,1.8902019379,-1.2091857519,1.7750945218|H,-0.00 84343779,0.9823906147,1.9696295741|H,1.7317299573,1.0852392502,1.98690 92656|C,-0.225901682,-0.7173065338,-0.9145834725|H,-0.2308796576,-1.04 0364293,-1.9460709312|C,-0.3309401094,0.8079319999,-0.7740880233|H,-0. 3924232159,1.3094961637,-1.7296013935|H,0.8346914639,2.4245754868,0.08 8468651|H,1.1595601362,-2.2901043419,-0.3462734788|C,2.1295950788,0.86 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BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 20 18:04:05 2015.