Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5916. 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 24-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Di els-Alder\3\iii_exo_am1_opt+freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq am1 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=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: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4188617341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.250462133722E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9995 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.60038 -1.49132 -1.46884 -1.40890 -1.21680 Alpha occ. eigenvalues -- -1.21268 -1.14077 -0.98465 -0.89300 -0.87970 Alpha occ. eigenvalues -- -0.84961 -0.80249 -0.70041 -0.68564 -0.67519 Alpha occ. eigenvalues -- -0.65511 -0.64756 -0.60503 -0.59649 -0.58410 Alpha occ. eigenvalues -- -0.56438 -0.53504 -0.52724 -0.51349 -0.50452 Alpha occ. eigenvalues -- -0.50119 -0.49916 -0.47393 -0.44850 -0.44738 Alpha occ. eigenvalues -- -0.43722 -0.42638 -0.42188 -0.34629 Alpha virt. eigenvalues -- -0.04480 0.00884 0.03491 0.04704 0.07887 Alpha virt. eigenvalues -- 0.08460 0.09079 0.10057 0.11480 0.11596 Alpha virt. eigenvalues -- 0.12138 0.12596 0.12815 0.13063 0.13469 Alpha virt. eigenvalues -- 0.14421 0.14477 0.14948 0.15112 0.15474 Alpha virt. eigenvalues -- 0.16742 0.17270 0.17377 0.17514 0.17590 Alpha virt. eigenvalues -- 0.19395 0.21274 0.21799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157704 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.072212 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067702 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158137 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.907127 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898913 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.911256 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.899401 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.163869 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.868052 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166512 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866768 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.882309 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.882262 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.152907 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.866875 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.156154 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859909 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.661944 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.662962 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.237556 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.236381 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263086 Mulliken charges: 1 1 C -0.157704 2 C -0.072212 3 C -0.067702 4 C -0.158137 5 H 0.092873 6 H 0.101087 7 H 0.088744 8 H 0.100599 9 C -0.163869 10 H 0.131948 11 C -0.166512 12 H 0.133232 13 H 0.117691 14 H 0.117738 15 C -0.152907 16 H 0.133125 17 C -0.156154 18 H 0.140091 19 C 0.338056 20 C 0.337038 21 O -0.237556 22 O -0.236381 23 O -0.263086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036256 2 C 0.045526 3 C 0.049989 4 C 0.031205 9 C -0.031922 11 C -0.033280 15 C -0.019782 17 C -0.016063 19 C 0.338056 20 C 0.337038 21 O -0.237556 22 O -0.236381 23 O -0.263086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7844 Y= -0.3639 Z= -2.2033 Tot= 3.5693 N-N= 4.764188617341D+02 E-N=-8.539912740274D+02 KE=-4.740602711840D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003843553 0.035793199 -0.026791067 2 6 0.034138394 0.033397877 0.015673786 3 6 0.039833248 -0.032796493 0.015421367 4 6 0.009147697 -0.027931439 -0.032480059 5 1 -0.021056869 -0.010625277 0.009714012 6 1 0.022461398 -0.004450857 0.010604215 7 1 -0.023483895 0.002401685 0.007745024 8 1 0.019547155 0.007789025 0.014409937 9 6 0.012917273 0.008373812 0.018838854 10 1 0.001265973 -0.007088864 -0.025089883 11 6 0.012861518 -0.009861543 0.019394330 12 1 0.003154668 0.010078424 -0.024360469 13 1 -0.001642018 0.025524922 0.003170102 14 1 0.001648275 -0.025747225 -0.002614944 15 6 -0.067730680 -0.164591934 -0.043118076 16 1 0.031296934 0.016920107 0.003924802 17 6 -0.086287524 0.159676957 0.026786918 18 1 0.035799700 -0.014175579 -0.003878514 19 6 0.043161153 0.054514768 -0.021086014 20 6 0.051041709 -0.050278652 -0.016263038 21 8 -0.032914774 -0.055281338 0.017922281 22 8 -0.040961787 0.050487062 0.015664263 23 8 -0.040353995 -0.002128637 0.016412173 ------------------------------------------------------------------- Cartesian Forces: Max 0.164591934 RMS 0.039444669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133832289 RMS 0.016655083 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=-1.17484384D-01 EMin= 2.84353994D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.02454645 RMS(Int)= 0.00235137 Iteration 2 RMS(Cart)= 0.00320621 RMS(Int)= 0.00059408 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00059407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90961 -0.01263 0.00000 -0.01766 -0.01790 2.89171 R2 2.94793 -0.03247 0.00000 -0.04868 -0.04942 2.89851 R3 2.04634 0.02524 0.00000 0.03225 0.03225 2.07859 R4 2.04723 0.02508 0.00000 0.03210 0.03210 2.07933 R5 2.91173 -0.00794 0.00000 -0.00797 -0.00811 2.90362 R6 2.04452 0.02593 0.00000 0.03305 0.03305 2.07757 R7 2.91226 -0.02769 0.00000 -0.04663 -0.04620 2.86606 R8 2.91150 -0.01228 0.00000 -0.01826 -0.01851 2.89299 R9 2.91535 -0.00772 0.00000 -0.00739 -0.00754 2.90781 R10 2.04523 0.02576 0.00000 0.03287 0.03287 2.07810 R11 2.91207 -0.02837 0.00000 -0.04743 -0.04698 2.86509 R12 2.04865 0.02457 0.00000 0.03150 0.03150 2.08015 R13 2.04639 0.02532 0.00000 0.03237 0.03237 2.07876 R14 2.04673 0.02604 0.00000 0.03330 0.03330 2.08003 R15 2.90315 -0.01190 0.00000 -0.00567 -0.00628 2.89688 R16 2.86693 0.01075 0.00000 0.01560 0.01555 2.88248 R17 2.04404 0.02645 0.00000 0.03370 0.03370 2.07774 R18 2.86429 0.01144 0.00000 0.01625 0.01621 2.88050 R19 2.04829 0.00868 0.00000 0.01112 0.01112 2.05941 R20 2.95428 -0.13383 0.00000 -0.22654 -0.22536 2.72891 R21 2.04930 0.00787 0.00000 0.01009 0.01009 2.05940 R22 2.24798 0.06494 0.00000 0.03225 0.03225 2.28022 R23 2.61422 0.01381 0.00000 0.01374 0.01386 2.62808 R24 2.24747 0.06516 0.00000 0.03232 0.03232 2.27980 R25 2.61609 0.01324 0.00000 0.01307 0.01321 2.62930 A1 1.91490 -0.00273 0.00000 -0.00250 -0.00265 1.91226 A2 1.92311 0.00096 0.00000 0.00297 0.00297 1.92608 A3 1.89526 0.00137 0.00000 0.00021 0.00018 1.89544 A4 1.93492 0.00586 0.00000 0.00835 0.00851 1.94343 A5 1.92639 -0.00662 0.00000 -0.01451 -0.01461 1.91178 A6 1.86844 0.00117 0.00000 0.00544 0.00545 1.87389 A7 1.91855 0.01200 0.00000 0.01229 0.01267 1.93121 A8 1.92500 -0.00569 0.00000 -0.01130 -0.01170 1.91330 A9 1.90023 -0.00411 0.00000 -0.00150 -0.00134 1.89889 A10 1.90593 -0.00067 0.00000 0.00800 0.00805 1.91398 A11 1.87854 -0.01145 0.00000 -0.02424 -0.02452 1.85402 A12 1.93505 0.00998 0.00000 0.01663 0.01685 1.95190 A13 1.91499 0.01229 0.00000 0.01217 0.01254 1.92753 A14 1.92598 -0.00643 0.00000 -0.01174 -0.01213 1.91384 A15 1.90329 -0.00134 0.00000 0.00427 0.00435 1.90764 A16 1.90264 0.00001 0.00000 0.00878 0.00883 1.91146 A17 1.88186 -0.01446 0.00000 -0.03006 -0.03023 1.85164 A18 1.93453 0.00993 0.00000 0.01632 0.01655 1.95108 A19 1.91766 -0.00557 0.00000 -0.00620 -0.00642 1.91124 A20 1.93145 0.00721 0.00000 0.00970 0.00989 1.94135 A21 1.92564 -0.00595 0.00000 -0.01286 -0.01294 1.91271 A22 1.92449 0.00067 0.00000 0.00151 0.00158 1.92607 A23 1.89925 0.00295 0.00000 0.00231 0.00226 1.90151 A24 1.86449 0.00083 0.00000 0.00571 0.00571 1.87020 A25 1.91584 0.00256 0.00000 0.00434 0.00429 1.92013 A26 1.93107 -0.00966 0.00000 -0.01559 -0.01581 1.91526 A27 1.94623 0.00651 0.00000 0.01162 0.01178 1.95801 A28 1.95681 0.00041 0.00000 -0.00032 -0.00033 1.95648 A29 1.88857 -0.00118 0.00000 0.00211 0.00204 1.89061 A30 1.82367 0.00161 0.00000 -0.00181 -0.00172 1.82195 A31 1.91780 -0.00731 0.00000 -0.01133 -0.01152 1.90628 A32 1.91603 0.00082 0.00000 0.00079 0.00074 1.91677 A33 1.93430 0.00669 0.00000 0.01167 0.01182 1.94611 A34 1.97067 -0.00016 0.00000 -0.00247 -0.00251 1.96816 A35 1.82789 0.00010 0.00000 -0.00355 -0.00347 1.82442 A36 1.89568 0.00019 0.00000 0.00540 0.00534 1.90101 A37 1.91847 0.01586 0.00000 0.06104 0.05865 1.97712 A38 1.91646 0.01660 0.00000 0.03201 0.03204 1.94850 A39 1.92726 -0.00082 0.00000 0.01770 0.01374 1.94100 A40 1.91406 0.01603 0.00000 0.03167 0.03181 1.94587 A41 1.91614 0.01600 0.00000 0.06211 0.05977 1.97591 A42 1.92771 -0.00069 0.00000 0.01671 0.01274 1.94044 A43 2.25187 0.01390 0.00000 0.02159 0.02165 2.27352 A44 1.90068 0.00703 0.00000 0.01426 0.01414 1.91481 A45 2.13050 -0.02092 0.00000 -0.03577 -0.03572 2.09479 A46 2.25406 0.01286 0.00000 0.02004 0.02009 2.27415 A47 1.89894 0.00796 0.00000 0.01552 0.01539 1.91434 A48 2.12984 -0.02079 0.00000 -0.03536 -0.03532 2.09453 A49 1.96854 -0.01667 0.00000 -0.02428 -0.02423 1.94431 D1 -0.94202 -0.00575 0.00000 -0.01328 -0.01344 -0.95546 D2 -3.04456 -0.00899 0.00000 -0.02390 -0.02405 -3.06861 D3 1.11177 -0.01510 0.00000 -0.03640 -0.03665 1.07512 D4 1.19306 0.00040 0.00000 -0.00253 -0.00256 1.19049 D5 -0.90948 -0.00284 0.00000 -0.01316 -0.01317 -0.92265 D6 -3.03634 -0.00895 0.00000 -0.02565 -0.02577 -3.06211 D7 -3.04884 0.00315 0.00000 0.00583 0.00582 -3.04303 D8 1.13181 -0.00009 0.00000 -0.00480 -0.00479 1.12702 D9 -0.99505 -0.00621 0.00000 -0.01729 -0.01739 -1.01244 D10 -0.12033 0.00095 0.00000 0.00246 0.00244 -0.11789 D11 2.00902 0.00283 0.00000 0.00661 0.00664 2.01566 D12 -2.21442 0.00460 0.00000 0.01166 0.01167 -2.20275 D13 -2.24837 -0.00228 0.00000 -0.00510 -0.00516 -2.25354 D14 -0.11902 -0.00041 0.00000 -0.00095 -0.00096 -0.11998 D15 1.94072 0.00137 0.00000 0.00410 0.00407 1.94479 D16 1.96754 -0.00321 0.00000 -0.00790 -0.00793 1.95961 D17 -2.18629 -0.00134 0.00000 -0.00374 -0.00372 -2.19002 D18 -0.12655 0.00044 0.00000 0.00130 0.00130 -0.12524 D19 -3.02896 -0.00212 0.00000 -0.00397 -0.00390 -3.03286 D20 1.08551 0.00224 0.00000 0.00417 0.00440 1.08991 D21 -0.93625 0.00228 0.00000 0.00900 0.00926 -0.92699 D22 -0.91494 -0.00206 0.00000 -0.00516 -0.00518 -0.92012 D23 -3.08365 0.00230 0.00000 0.00298 0.00311 -3.08054 D24 1.17777 0.00234 0.00000 0.00781 0.00798 1.18575 D25 1.18701 0.00281 0.00000 0.00514 0.00510 1.19211 D26 -0.98170 0.00717 0.00000 0.01328 0.01340 -0.96831 D27 -3.00347 0.00721 0.00000 0.01810 0.01826 -2.98521 D28 -0.97532 0.00250 0.00000 0.01123 0.01165 -0.96367 D29 -3.09635 -0.01715 0.00000 -0.06956 -0.07080 3.11604 D30 1.10364 0.00804 0.00000 0.01129 0.01222 1.11585 D31 -1.01739 -0.01161 0.00000 -0.06950 -0.07023 -1.08762 D32 -3.09606 0.00595 0.00000 0.01572 0.01640 -3.07967 D33 1.06609 -0.01371 0.00000 -0.06507 -0.06605 1.00004 D34 1.09284 0.00490 0.00000 0.01029 0.01049 1.10334 D35 -1.04064 -0.00088 0.00000 0.00125 0.00132 -1.03932 D36 -3.08028 -0.00399 0.00000 -0.00786 -0.00783 -3.08811 D37 -3.09354 0.00869 0.00000 0.02152 0.02169 -3.07185 D38 1.05615 0.00292 0.00000 0.01249 0.01252 1.06867 D39 -0.98348 -0.00019 0.00000 0.00337 0.00337 -0.98012 D40 -0.96471 0.01606 0.00000 0.03710 0.03730 -0.92741 D41 -3.09820 0.01028 0.00000 0.02806 0.02814 -3.07007 D42 1.14535 0.00717 0.00000 0.01895 0.01898 1.16433 D43 -0.95891 -0.00317 0.00000 -0.00835 -0.00856 -0.96747 D44 -3.13620 0.00151 0.00000 0.00203 0.00194 -3.13426 D45 1.05290 -0.00349 0.00000 -0.01260 -0.01284 1.04005 D46 -3.06986 -0.00285 0.00000 -0.00691 -0.00703 -3.07689 D47 1.03604 0.00182 0.00000 0.00346 0.00347 1.03951 D48 -1.05805 -0.00318 0.00000 -0.01117 -0.01131 -1.06936 D49 1.11193 -0.00631 0.00000 -0.01393 -0.01409 1.09783 D50 -1.06536 -0.00164 0.00000 -0.00355 -0.00359 -1.06895 D51 3.12374 -0.00664 0.00000 -0.01819 -0.01838 3.10536 D52 -3.06024 0.01630 0.00000 0.06405 0.06522 -2.99502 D53 1.09943 -0.00370 0.00000 -0.01819 -0.01864 1.08079 D54 1.14464 0.01063 0.00000 0.06435 0.06510 1.20974 D55 -0.97888 -0.00936 0.00000 -0.01789 -0.01876 -0.99764 D56 -0.93659 0.01376 0.00000 0.06268 0.06366 -0.87293 D57 -3.06011 -0.00624 0.00000 -0.01956 -0.02020 -3.08030 D58 -0.11017 0.00118 0.00000 0.00400 0.00396 -0.10621 D59 2.03527 -0.00327 0.00000 -0.00507 -0.00521 2.03005 D60 -2.18848 -0.00307 0.00000 -0.00205 -0.00223 -2.19071 D61 -2.25526 0.00461 0.00000 0.00995 0.01005 -2.24521 D62 -0.10983 0.00016 0.00000 0.00089 0.00088 -0.10895 D63 1.94961 0.00036 0.00000 0.00390 0.00386 1.95346 D64 1.98660 0.00486 0.00000 0.00866 0.00880 1.99539 D65 -2.15116 0.00041 0.00000 -0.00040 -0.00038 -2.15153 D66 -0.09172 0.00061 0.00000 0.00261 0.00260 -0.08912 D67 -0.95270 -0.00619 0.00000 -0.01571 -0.01586 -0.96856 D68 2.17127 -0.00577 0.00000 -0.01093 -0.01108 2.16019 D69 1.15602 0.00024 0.00000 -0.00176 -0.00174 1.15429 D70 -2.00319 0.00066 0.00000 0.00303 0.00305 -2.00014 D71 -3.03928 0.00099 0.00000 -0.00205 -0.00204 -3.04131 D72 0.08469 0.00141 0.00000 0.00273 0.00275 0.08744 D73 1.11831 0.00484 0.00000 0.01207 0.01224 1.13055 D74 -1.99544 0.00368 0.00000 0.00426 0.00437 -1.99108 D75 -3.09771 -0.00037 0.00000 0.00251 0.00253 -3.09518 D76 0.07172 -0.00153 0.00000 -0.00529 -0.00534 0.06638 D77 -0.98789 -0.00041 0.00000 0.00041 0.00038 -0.98750 D78 2.18154 -0.00157 0.00000 -0.00739 -0.00749 2.17405 D79 -0.10988 0.00143 0.00000 0.00537 0.00538 -0.10450 D80 2.00419 0.03136 0.00000 0.11413 0.11413 2.11831 D81 -2.22814 -0.02873 0.00000 -0.10331 -0.10333 -2.33146 D82 -0.11407 0.00119 0.00000 0.00544 0.00542 -0.10865 D83 -0.04271 -0.00213 0.00000 -0.00608 -0.00602 -0.04873 D84 3.08272 -0.00135 0.00000 -0.00105 -0.00118 3.08155 D85 -0.01979 0.00263 0.00000 0.00744 0.00739 -0.01240 D86 -3.13592 0.00097 0.00000 -0.00068 -0.00049 -3.13641 Item Value Threshold Converged? Maximum Force 0.133832 0.000450 NO RMS Force 0.016655 0.000300 NO Maximum Displacement 0.114349 0.001800 NO RMS Displacement 0.026546 0.001200 NO Predicted change in Energy=-5.852538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047739 -0.884101 1.356452 2 6 0 1.120340 -1.231232 -0.132112 3 6 0 0.928887 1.308462 0.155228 4 6 0 0.832131 0.625454 1.521905 5 1 0 0.247077 -1.458873 1.844768 6 1 0 1.996944 -1.174455 1.831257 7 1 0 -0.141068 0.840258 1.989268 8 1 0 1.607952 1.038519 2.183381 9 6 0 -0.126198 -0.718211 -0.869592 10 1 0 -0.117373 -1.068423 -1.913058 11 6 0 -0.191207 0.810439 -0.774879 12 1 0 -0.107745 1.301409 -1.755116 13 1 0 0.846022 2.397954 0.279509 14 1 0 1.199753 -2.321004 -0.253669 15 6 0 2.233349 0.915538 -0.510103 16 1 0 2.438038 1.476617 -1.421661 17 6 0 2.303583 -0.507480 -0.745590 18 1 0 2.437979 -0.725092 -1.804936 19 6 0 -1.419224 -1.193909 -0.215017 20 6 0 -1.570233 1.099305 -0.193231 21 8 0 -1.798374 -2.310222 0.042038 22 8 0 -2.117149 2.150597 0.032836 23 8 0 -2.210384 -0.097820 0.111721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530226 0.000000 3 C 2.502878 2.563057 0.000000 4 C 1.533824 2.503221 1.530904 0.000000 5 H 1.099943 2.173123 3.313239 2.188823 0.000000 6 H 1.100335 2.150924 3.180361 2.166140 1.772882 7 H 2.187951 3.222184 2.174332 1.100766 2.336138 8 H 2.166591 3.278878 2.155783 1.100032 2.864194 9 C 2.522086 1.536530 2.504169 2.905699 2.838250 10 H 3.475796 2.174905 3.319948 3.945853 3.795594 11 C 2.991492 2.510324 1.538745 2.521241 3.493483 12 H 3.974098 3.249093 2.173493 3.475507 4.550189 13 H 3.460113 3.662741 1.099684 2.164601 4.205222 14 H 2.163398 1.099403 3.662457 3.459686 2.460548 15 C 2.851034 2.447506 1.516138 2.485280 3.889540 16 H 3.901773 3.275928 2.189153 3.459479 4.907847 17 C 2.477411 1.516653 2.449266 2.930911 3.441557 18 H 3.457228 2.188764 3.202334 3.933267 4.319586 19 C 2.941327 2.541192 3.451459 3.375734 2.662608 20 C 3.631692 3.560101 2.531950 2.989578 3.741701 21 O 3.444106 3.116640 4.532730 4.210435 2.856309 22 O 4.580160 4.684582 3.162674 3.638907 4.679844 23 O 3.575326 3.526727 3.440138 3.430546 3.300763 6 7 8 9 10 6 H 0.000000 7 H 2.941960 0.000000 8 H 2.274326 1.770892 0.000000 9 C 3.465613 3.256091 3.926069 0.000000 10 H 4.301335 4.344166 4.919021 1.100704 0.000000 11 C 3.939512 2.764763 3.469913 1.532961 2.197960 12 H 4.839596 3.772822 4.304008 2.205302 2.375109 13 H 4.061361 2.514764 2.460352 3.460655 4.213224 14 H 2.509384 4.101481 4.170400 2.169436 2.461169 15 C 3.147368 3.448242 2.767869 2.892374 3.380870 16 H 4.219505 4.323329 3.725225 3.420139 3.639894 17 C 2.679370 3.907961 3.384211 2.442052 2.745664 18 H 3.690304 4.847451 4.439137 2.729453 2.580580 19 C 3.982189 3.260429 4.460924 1.525344 2.143340 20 C 4.689700 2.621626 3.968985 2.417864 3.125324 21 O 4.346920 4.057573 5.234737 2.482286 2.861857 22 O 5.587133 3.074006 4.442741 3.606705 4.260011 23 O 4.670927 2.947414 4.490294 2.385727 3.069608 11 12 13 14 15 11 C 0.000000 12 H 1.099491 0.000000 13 H 2.169742 2.500357 0.000000 14 H 3.465886 4.133494 4.762140 0.000000 15 C 2.441234 2.679492 2.178468 3.407240 0.000000 16 H 2.788377 2.573500 2.505465 4.161668 1.089792 17 C 2.821656 3.178950 3.408351 2.179289 1.444079 18 H 3.214263 3.254212 4.078315 2.546875 2.100032 19 C 2.416379 3.212241 4.275205 2.851470 4.228254 20 C 1.524293 2.149232 2.783570 4.401702 3.821179 21 O 3.604007 4.373999 5.405196 3.012694 5.192801 22 O 2.481467 2.820567 2.983692 5.574867 4.554886 23 O 2.384968 3.140702 3.949514 4.087186 4.600035 16 17 18 19 20 16 H 0.000000 17 C 2.100426 0.000000 18 H 2.234820 1.089785 0.000000 19 C 4.844189 3.822563 4.198291 0.000000 20 C 4.209232 4.230047 4.689539 2.298283 0.000000 21 O 5.867687 4.549317 4.885759 1.206643 3.425240 22 O 4.829031 5.216722 5.691764 3.425529 1.206416 23 O 5.141784 4.612884 5.066984 1.390720 1.391365 21 22 23 21 O 0.000000 22 O 4.472204 0.000000 23 O 2.251517 2.251731 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 -1.139772 0.882961 1.345048 2 6 0 -1.206277 1.220832 -0.145929 3 6 0 -1.005297 -1.316232 0.157672 4 6 0 -0.918477 -0.624619 1.520684 5 1 0 -0.344111 1.464140 1.833953 6 1 0 -2.092638 1.172017 1.813269 7 1 0 0.053244 -0.832368 1.994269 8 1 0 -1.695869 -1.037086 2.180687 9 6 0 0.046219 0.708836 -0.873965 10 1 0 0.041206 1.052738 -1.919554 11 6 0 0.117363 -0.818921 -0.769718 12 1 0 0.041034 -1.316123 -1.747391 13 1 0 -0.918350 -2.404587 0.288933 14 1 0 -1.289786 2.309499 -0.274450 15 6 0 -2.308034 -0.933001 -0.516630 16 1 0 -2.505635 -1.500428 -1.425820 17 6 0 -2.383227 0.488258 -0.761038 18 1 0 -2.513154 0.698921 -1.822345 19 6 0 1.333816 1.194088 -0.215709 20 6 0 1.494640 -1.098273 -0.179344 21 8 0 1.706811 2.313567 0.036539 22 8 0 2.044943 -2.145794 0.055826 23 8 0 2.128037 0.103441 0.121638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2672296 0.9202956 0.6858367 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5053260370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000467 0.001845 0.003308 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.820950904134E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002802295 0.015234646 -0.011132208 2 6 0.022427844 0.004124046 0.011814274 3 6 0.024169024 -0.004829003 0.017091727 4 6 0.003735552 -0.012075990 -0.013847001 5 1 -0.011252614 -0.005408934 0.004793882 6 1 0.012006651 -0.003897788 0.005821175 7 1 -0.012439930 0.001238609 0.003696377 8 1 0.010076282 0.005440446 0.007887821 9 6 -0.001821198 -0.000691003 0.012417109 10 1 0.000720763 -0.003815990 -0.012611299 11 6 -0.003037868 -0.001295671 0.013081704 12 1 0.001155239 0.005157597 -0.012371155 13 1 -0.000725642 0.014170944 0.000821861 14 1 0.000994511 -0.014060036 -0.002328293 15 6 -0.045426299 -0.100190231 -0.040558290 16 1 0.026594081 0.020066011 0.008622212 17 6 -0.059422031 0.100949732 0.005413196 18 1 0.032285403 -0.019467028 0.000184898 19 6 0.028281419 0.024063286 -0.012079930 20 6 0.031736765 -0.021603890 -0.008902809 21 8 -0.016880899 -0.018459055 0.007515947 22 8 -0.019357880 0.016270523 0.006782837 23 8 -0.021016877 -0.000921220 0.007885965 ------------------------------------------------------------------- Cartesian Forces: Max 0.100949732 RMS 0.023824521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066147838 RMS 0.008726764 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= -5.70D-02 DEPred=-5.85D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 5.0454D-01 1.1625D+00 Trust test= 9.75D-01 RLast= 3.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00542 0.00595 0.00774 0.00836 Eigenvalues --- 0.01296 0.01567 0.01917 0.02481 0.02810 Eigenvalues --- 0.03054 0.03464 0.04140 0.04352 0.04411 Eigenvalues --- 0.04870 0.04954 0.05096 0.05182 0.05441 Eigenvalues --- 0.05604 0.06308 0.07491 0.07524 0.07736 Eigenvalues --- 0.07802 0.08075 0.08727 0.08831 0.09511 Eigenvalues --- 0.10106 0.11637 0.12427 0.16184 0.19024 Eigenvalues --- 0.21481 0.23813 0.24356 0.24502 0.24912 Eigenvalues --- 0.24996 0.26462 0.26818 0.27121 0.28232 Eigenvalues --- 0.28246 0.29437 0.29769 0.33920 0.35018 Eigenvalues --- 0.35496 0.35523 0.35599 0.35632 0.35647 Eigenvalues --- 0.35697 0.35746 0.35777 0.38089 0.44831 Eigenvalues --- 0.46969 1.10309 1.11517 RFO step: Lambda=-2.52834663D-02 EMin= 2.81754287D-03 Quartic linear search produced a step of 0.88562. Iteration 1 RMS(Cart)= 0.03896230 RMS(Int)= 0.02101893 Iteration 2 RMS(Cart)= 0.01821258 RMS(Int)= 0.00485271 Iteration 3 RMS(Cart)= 0.00083853 RMS(Int)= 0.00476580 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00476580 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00476580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89171 -0.00334 -0.01586 0.01982 0.00298 2.89469 R2 2.89851 -0.01215 -0.04377 0.03438 -0.01253 2.88598 R3 2.07859 0.01315 0.02857 0.00364 0.03221 2.11080 R4 2.07933 0.01390 0.02843 0.00748 0.03590 2.11523 R5 2.90362 -0.00070 -0.00718 0.02000 0.01168 2.91530 R6 2.07757 0.01427 0.02927 0.00727 0.03654 2.11411 R7 2.86606 -0.00706 -0.04092 0.03485 -0.00378 2.86228 R8 2.89299 -0.00348 -0.01640 0.01809 0.00051 2.89350 R9 2.90781 -0.00029 -0.00668 0.02123 0.01377 2.92158 R10 2.07810 0.01419 0.02911 0.00729 0.03640 2.11450 R11 2.86509 -0.00728 -0.04161 0.03526 -0.00370 2.86138 R12 2.08015 0.01281 0.02789 0.00359 0.03149 2.11163 R13 2.07876 0.01389 0.02867 0.00690 0.03557 2.11433 R14 2.08003 0.01318 0.02949 0.00196 0.03145 2.11148 R15 2.89688 0.00031 -0.00556 0.04124 0.03302 2.92989 R16 2.88248 -0.00201 0.01377 -0.03832 -0.02455 2.85793 R17 2.07774 0.01342 0.02984 0.00219 0.03203 2.10977 R18 2.88050 -0.00172 0.01436 -0.03887 -0.02442 2.85607 R19 2.05941 0.00811 0.00985 0.01794 0.02779 2.08720 R20 2.72891 -0.06615 -0.19958 -0.00234 -0.19593 2.53298 R21 2.05940 0.00769 0.00894 0.01784 0.02678 2.08617 R22 2.28022 0.02398 0.02856 -0.00803 0.02053 2.30075 R23 2.62808 0.00506 0.01228 -0.00660 0.00550 2.63358 R24 2.27980 0.02423 0.02862 -0.00779 0.02083 2.30063 R25 2.62930 0.00449 0.01170 -0.00784 0.00374 2.63304 A1 1.91226 -0.00058 -0.00234 0.01340 0.01059 1.92285 A2 1.92608 0.00002 0.00263 -0.00728 -0.00475 1.92133 A3 1.89544 0.00010 0.00016 -0.00729 -0.00698 1.88846 A4 1.94343 0.00358 0.00754 0.00228 0.01012 1.95355 A5 1.91178 -0.00381 -0.01293 0.00666 -0.00631 1.90547 A6 1.87389 0.00058 0.00483 -0.00840 -0.00362 1.87028 A7 1.93121 0.00434 0.01122 -0.03025 -0.01856 1.91265 A8 1.91330 -0.00375 -0.01036 -0.00095 -0.01228 1.90102 A9 1.89889 -0.00075 -0.00118 -0.00141 -0.00158 1.89732 A10 1.91398 0.00169 0.00713 0.02418 0.03121 1.94519 A11 1.85402 -0.00744 -0.02172 -0.01074 -0.03283 1.82119 A12 1.95190 0.00597 0.01493 0.01812 0.03245 1.98436 A13 1.92753 0.00450 0.01110 -0.03110 -0.01969 1.90783 A14 1.91384 -0.00409 -0.01075 0.00190 -0.00972 1.90412 A15 1.90764 0.00097 0.00385 0.00651 0.01015 1.91779 A16 1.91146 0.00201 0.00782 0.02234 0.02998 1.94144 A17 1.85164 -0.00937 -0.02677 -0.02083 -0.04649 1.80514 A18 1.95108 0.00603 0.01466 0.01983 0.03383 1.98491 A19 1.91124 -0.00215 -0.00569 0.01405 0.00761 1.91885 A20 1.94135 0.00420 0.00876 -0.00035 0.00884 1.95019 A21 1.91271 -0.00326 -0.01146 0.00967 -0.00174 1.91096 A22 1.92607 -0.00020 0.00140 -0.01252 -0.01084 1.91523 A23 1.90151 0.00095 0.00200 -0.00351 -0.00150 1.90001 A24 1.87020 0.00045 0.00506 -0.00778 -0.00285 1.86736 A25 1.92013 0.00110 0.00380 0.00070 0.00469 1.92482 A26 1.91526 -0.00461 -0.01400 0.01200 -0.00278 1.91248 A27 1.95801 0.00395 0.01043 -0.00219 0.00845 1.96647 A28 1.95648 0.00047 -0.00030 0.00218 0.00221 1.95869 A29 1.89061 -0.00042 0.00181 -0.00550 -0.00401 1.88660 A30 1.82195 -0.00042 -0.00152 -0.00778 -0.00908 1.81287 A31 1.90628 -0.00337 -0.01020 0.01244 0.00162 1.90790 A32 1.91677 0.00012 0.00066 -0.00265 -0.00174 1.91504 A33 1.94611 0.00403 0.01046 0.00192 0.01250 1.95861 A34 1.96816 -0.00009 -0.00222 -0.00196 -0.00387 1.96429 A35 1.82442 -0.00097 -0.00307 -0.00538 -0.00839 1.81604 A36 1.90101 0.00037 0.00473 -0.00444 -0.00005 1.90097 A37 1.97712 0.00903 0.05194 0.05929 0.08213 2.05925 A38 1.94850 0.00953 0.02838 0.02084 0.04688 1.99538 A39 1.94100 0.00383 0.01217 0.13216 0.11472 2.05572 A40 1.94587 0.00914 0.02817 0.01712 0.04392 1.98979 A41 1.97591 0.00920 0.05293 0.05999 0.08517 2.06108 A42 1.94044 0.00371 0.01128 0.12849 0.11120 2.05164 A43 2.27352 0.00931 0.01917 0.01353 0.03270 2.30622 A44 1.91481 0.00468 0.01252 0.00867 0.02114 1.93595 A45 2.09479 -0.01399 -0.03163 -0.02214 -0.05378 2.04101 A46 2.27415 0.00869 0.01779 0.01344 0.03115 2.30530 A47 1.91434 0.00511 0.01363 0.00759 0.02121 1.93555 A48 2.09453 -0.01378 -0.03128 -0.02084 -0.05220 2.04233 A49 1.94431 -0.00840 -0.02146 -0.00256 -0.02431 1.91999 D1 -0.95546 -0.00347 -0.01190 -0.00399 -0.01671 -0.97217 D2 -3.06861 -0.00592 -0.02130 -0.01407 -0.03569 -3.10429 D3 1.07512 -0.01045 -0.03246 -0.03495 -0.06697 1.00815 D4 1.19049 0.00065 -0.00227 0.00305 0.00006 1.19055 D5 -0.92265 -0.00180 -0.01167 -0.00703 -0.01892 -0.94157 D6 -3.06211 -0.00632 -0.02283 -0.02791 -0.05021 -3.11232 D7 -3.04303 0.00143 0.00515 -0.01559 -0.01105 -3.05408 D8 1.12702 -0.00102 -0.00424 -0.02567 -0.03003 1.09699 D9 -1.01244 -0.00554 -0.01540 -0.04655 -0.06131 -1.07376 D10 -0.11789 0.00067 0.00216 0.00980 0.01177 -0.10612 D11 2.01566 0.00173 0.00588 0.00337 0.00922 2.02489 D12 -2.20275 0.00279 0.01033 -0.00034 0.01003 -2.19272 D13 -2.25354 -0.00136 -0.00457 0.00826 0.00347 -2.25006 D14 -0.11998 -0.00030 -0.00085 0.00183 0.00093 -0.11905 D15 1.94479 0.00077 0.00360 -0.00188 0.00173 1.94652 D16 1.95961 -0.00185 -0.00702 0.01300 0.00578 1.96540 D17 -2.19002 -0.00079 -0.00330 0.00657 0.00324 -2.18678 D18 -0.12524 0.00027 0.00115 0.00286 0.00404 -0.12121 D19 -3.03286 -0.00083 -0.00346 -0.00110 -0.00354 -3.03640 D20 1.08991 0.00096 0.00389 -0.01245 -0.00762 1.08229 D21 -0.92699 0.00201 0.00820 -0.00905 0.00032 -0.92667 D22 -0.92012 -0.00161 -0.00459 -0.00592 -0.01076 -0.93088 D23 -3.08054 0.00019 0.00276 -0.01727 -0.01484 -3.09538 D24 1.18575 0.00124 0.00707 -0.01387 -0.00690 1.17884 D25 1.19211 0.00208 0.00451 0.02283 0.02559 1.21770 D26 -0.96831 0.00388 0.01186 0.01148 0.02152 -0.94679 D27 -2.98521 0.00493 0.01617 0.01488 0.02945 -2.95576 D28 -0.96367 0.00348 0.01032 0.00768 0.01931 -0.94436 D29 3.11604 -0.01642 -0.06270 -0.22824 -0.29498 2.82106 D30 1.11585 0.00410 0.01082 -0.03464 -0.02048 1.09537 D31 -1.08762 -0.01580 -0.06220 -0.27056 -0.33477 -1.42239 D32 -3.07967 0.00486 0.01452 -0.00179 0.01475 -3.06492 D33 1.00004 -0.01504 -0.05849 -0.23771 -0.29954 0.70051 D34 1.10334 0.00259 0.00929 -0.01052 -0.00008 1.10326 D35 -1.03932 -0.00110 0.00117 -0.01122 -0.00905 -1.04837 D36 -3.08811 -0.00210 -0.00694 0.00756 0.00145 -3.08666 D37 -3.07185 0.00531 0.01921 -0.00134 0.01837 -3.05348 D38 1.06867 0.00162 0.01109 -0.00204 0.00940 1.07807 D39 -0.98012 0.00063 0.00298 0.01673 0.01990 -0.96022 D40 -0.92741 0.01079 0.03304 0.02879 0.06102 -0.86639 D41 -3.07007 0.00710 0.02492 0.02809 0.05204 -3.01802 D42 1.16433 0.00611 0.01681 0.04687 0.06255 1.22688 D43 -0.96747 -0.00201 -0.00758 -0.00397 -0.01230 -0.97978 D44 -3.13426 0.00029 0.00172 -0.00811 -0.00739 3.14153 D45 1.04005 -0.00290 -0.01137 -0.00198 -0.01440 1.02565 D46 -3.07689 -0.00108 -0.00622 -0.00100 -0.00669 -3.08358 D47 1.03951 0.00121 0.00308 -0.00514 -0.00178 1.03773 D48 -1.06936 -0.00198 -0.01002 0.00099 -0.00879 -1.07815 D49 1.09783 -0.00390 -0.01248 -0.02472 -0.03542 1.06241 D50 -1.06895 -0.00160 -0.00318 -0.02885 -0.03051 -1.09946 D51 3.10536 -0.00479 -0.01627 -0.02273 -0.03752 3.06784 D52 -2.99502 0.01527 0.05776 0.19336 0.25492 -2.74010 D53 1.08079 -0.00516 -0.01651 -0.05146 -0.06912 1.01167 D54 1.20974 0.01470 0.05765 0.23840 0.29817 1.50791 D55 -0.99764 -0.00573 -0.01661 -0.00641 -0.02586 -1.02350 D56 -0.87293 0.01473 0.05638 0.21324 0.27287 -0.60006 D57 -3.08030 -0.00570 -0.01789 -0.03157 -0.05117 -3.13147 D58 -0.10621 0.00087 0.00351 0.01158 0.01489 -0.09132 D59 2.03005 -0.00145 -0.00462 0.01579 0.01121 2.04126 D60 -2.19071 -0.00165 -0.00198 0.00613 0.00408 -2.18663 D61 -2.24521 0.00243 0.00890 0.00067 0.00934 -2.23587 D62 -0.10895 0.00011 0.00078 0.00488 0.00567 -0.10329 D63 1.95346 -0.00009 0.00342 -0.00478 -0.00146 1.95200 D64 1.99539 0.00294 0.00779 0.01069 0.01831 2.01370 D65 -2.15153 0.00062 -0.00033 0.01490 0.01463 -2.13690 D66 -0.08912 0.00042 0.00231 0.00523 0.00751 -0.08161 D67 -0.96856 -0.00363 -0.01405 -0.00185 -0.01648 -0.98504 D68 2.16019 -0.00308 -0.00981 0.00387 -0.00663 2.15356 D69 1.15429 -0.00002 -0.00154 -0.00614 -0.00790 1.14639 D70 -2.00014 0.00053 0.00270 -0.00041 0.00195 -1.99819 D71 -3.04131 0.00010 -0.00180 -0.01037 -0.01197 -3.05328 D72 0.08744 0.00065 0.00243 -0.00465 -0.00212 0.08532 D73 1.13055 0.00265 0.01084 -0.00640 0.00515 1.13570 D74 -1.99108 0.00152 0.00387 -0.01733 -0.01286 -2.00393 D75 -3.09518 0.00012 0.00224 0.00619 0.00840 -3.08678 D76 0.06638 -0.00101 -0.00473 -0.00474 -0.00961 0.05677 D77 -0.98750 -0.00034 0.00034 -0.00133 -0.00073 -0.98824 D78 2.17405 -0.00147 -0.00663 -0.01226 -0.01874 2.15531 D79 -0.10450 0.00152 0.00476 0.02987 0.03510 -0.06940 D80 2.11831 0.02392 0.10107 0.22495 0.33362 2.45193 D81 -2.33146 -0.02121 -0.09151 -0.17169 -0.27066 -2.60212 D82 -0.10865 0.00119 0.00480 0.02339 0.02786 -0.08079 D83 -0.04873 -0.00126 -0.00533 0.00096 -0.00430 -0.05303 D84 3.08155 -0.00059 -0.00104 0.00628 0.00453 3.08607 D85 -0.01240 0.00136 0.00654 0.00124 0.00785 -0.00455 D86 -3.13641 0.00010 -0.00044 -0.00879 -0.00810 3.13867 Item Value Threshold Converged? Maximum Force 0.066148 0.000450 NO RMS Force 0.008727 0.000300 NO Maximum Displacement 0.396854 0.001800 NO RMS Displacement 0.053117 0.001200 NO Predicted change in Energy=-5.772023D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037252 -0.873953 1.337207 2 6 0 1.115033 -1.235655 -0.149245 3 6 0 0.927301 1.323298 0.140569 4 6 0 0.836503 0.630862 1.503208 5 1 0 0.225812 -1.460233 1.832687 6 1 0 2.002010 -1.171686 1.820429 7 1 0 -0.145212 0.867100 1.981825 8 1 0 1.633663 1.042295 2.171860 9 6 0 -0.148386 -0.725175 -0.872524 10 1 0 -0.156157 -1.076551 -1.933155 11 6 0 -0.219357 0.819972 -0.766102 12 1 0 -0.159677 1.320839 -1.762100 13 1 0 0.870726 2.431004 0.288300 14 1 0 1.222704 -2.344856 -0.247529 15 6 0 2.175498 0.868494 -0.585994 16 1 0 2.588023 1.527866 -1.370192 17 6 0 2.249729 -0.455662 -0.780312 18 1 0 2.647985 -0.808251 -1.747675 19 6 0 -1.426567 -1.193069 -0.213331 20 6 0 -1.580859 1.084273 -0.165528 21 8 0 -1.849472 -2.303370 0.052575 22 8 0 -2.174663 2.116542 0.087412 23 8 0 -2.231051 -0.110352 0.137016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531802 0.000000 3 C 2.504384 2.582145 0.000000 4 C 1.527195 2.508399 1.531175 0.000000 5 H 1.116987 2.183851 3.332176 2.203220 0.000000 6 H 1.119333 2.161120 3.194037 2.169842 1.799524 7 H 2.201140 3.248269 2.179134 1.117428 2.361436 8 H 2.173559 3.293260 2.168884 1.118855 2.891320 9 C 2.512127 1.542708 2.525807 2.907395 2.828162 10 H 3.487196 2.196263 3.351639 3.963486 3.804560 11 C 2.978650 2.527194 1.546031 2.510054 3.485859 12 H 3.981890 3.280525 2.191273 3.482913 4.561300 13 H 3.471409 3.700746 1.118946 2.172024 4.235892 14 H 2.170101 1.118740 3.700437 3.474065 2.470557 15 C 2.833800 2.396409 1.514178 2.492818 3.882559 16 H 3.937465 3.361169 2.254383 3.482653 4.976666 17 C 2.475672 1.514651 2.400320 2.896931 3.454441 18 H 3.480700 2.255570 3.327118 3.990082 4.371612 19 C 2.928551 2.542765 3.463819 3.375606 2.643468 20 C 3.598245 3.556707 2.538050 2.972188 3.705596 21 O 3.467952 3.157378 4.568471 4.234208 2.861203 22 O 4.563052 4.702693 3.202224 3.644014 4.647750 23 O 3.564457 3.541826 3.468509 3.438861 3.276226 6 7 8 9 10 6 H 0.000000 7 H 2.965342 0.000000 8 H 2.271760 1.797555 0.000000 9 C 3.474992 3.268433 3.945621 0.000000 10 H 4.330835 4.370922 4.954201 1.117346 0.000000 11 C 3.948584 2.749331 3.480623 1.550433 2.227735 12 H 4.870327 3.771347 4.332401 2.231064 2.403487 13 H 4.075120 2.519118 2.461380 3.513911 4.276949 14 H 2.502019 4.142206 4.182717 2.212209 2.520156 15 C 3.159637 3.461125 2.815946 2.832369 3.321845 16 H 4.220314 4.375294 3.700367 3.579358 3.824976 17 C 2.708858 3.887780 3.367304 2.414973 2.739130 18 H 3.644275 4.951557 4.451530 2.931293 2.823048 19 C 3.986449 3.271830 4.477834 1.512352 2.141334 20 C 4.676572 2.592175 3.974708 2.413696 3.134237 21 O 4.386334 4.083918 5.274189 2.498040 2.883665 22 O 5.591098 3.044433 4.472391 3.619755 4.284028 23 O 4.677512 2.951179 4.517212 2.394718 3.086152 11 12 13 14 15 11 C 0.000000 12 H 1.116441 0.000000 13 H 2.212571 2.549184 0.000000 14 H 3.516331 4.200264 4.818697 0.000000 15 C 2.402108 2.653466 2.215459 3.368678 0.000000 16 H 2.957604 2.783219 2.552521 4.257046 1.104498 17 C 2.779177 3.150412 3.372895 2.215330 1.340395 18 H 3.440384 3.523662 4.218603 2.577405 2.093853 19 C 2.411482 3.213009 4.320081 2.889017 4.166988 20 C 1.511368 2.150527 2.833711 4.430081 3.785970 21 O 3.617011 4.391280 5.465286 3.087078 5.164191 22 O 2.496558 2.848509 3.068165 5.617682 4.575477 23 O 2.393332 3.153655 4.012780 4.131502 4.571494 16 17 18 19 20 16 H 0.000000 17 C 2.096851 0.000000 18 H 2.367177 1.103955 0.000000 19 C 4.985855 3.792148 4.370844 0.000000 20 C 4.362061 4.174059 4.895708 2.283063 0.000000 21 O 6.032744 4.572873 5.069852 1.217507 3.405268 22 O 5.015409 5.190801 5.931263 3.406408 1.217440 23 O 5.308382 4.586733 5.276753 1.393633 1.393346 21 22 23 21 O 0.000000 22 O 4.431995 0.000000 23 O 2.227569 2.228160 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 -1.112955 0.870070 1.357638 2 6 0 -1.209218 1.238808 -0.126001 3 6 0 -1.036107 -1.322679 0.150207 4 6 0 -0.920878 -0.636871 1.514351 5 1 0 -0.290285 1.448283 1.843995 6 1 0 -2.068540 1.172682 1.855824 7 1 0 0.065789 -0.882309 1.977917 8 1 0 -1.711437 -1.045424 2.192538 9 6 0 0.040019 0.722339 -0.869380 10 1 0 0.035277 1.078272 -1.928508 11 6 0 0.101192 -0.823732 -0.770562 12 1 0 0.023693 -1.319803 -1.767732 13 1 0 -0.985541 -2.431400 0.292398 14 1 0 -1.310160 2.349179 -0.218016 15 6 0 -2.291150 -0.855668 -0.556549 16 1 0 -2.719598 -1.508603 -1.337589 17 6 0 -2.358449 0.469827 -0.744148 18 1 0 -2.767832 0.829512 -1.704227 19 6 0 1.330834 1.178068 -0.226484 20 6 0 1.469128 -1.100519 -0.190584 21 8 0 1.765587 2.284103 0.038094 22 8 0 2.058902 -2.138162 0.049469 23 8 0 2.132278 0.088027 0.107748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784781 0.9142705 0.6854659 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0491809211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.003904 -0.003573 0.004516 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.130734624641 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9972 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 0.002112267 0.003713260 -0.001852531 2 6 0.010062598 0.000050606 0.005420463 3 6 0.010818864 -0.000571856 0.007340092 4 6 0.004076111 -0.002809431 -0.003104314 5 1 -0.002657306 0.001172521 -0.000112389 6 1 0.000877699 -0.001143630 0.000851345 7 1 -0.002191859 -0.001439631 -0.000333326 8 1 0.000809333 0.000802442 0.000569953 9 6 0.001109444 0.000236449 0.004881084 10 1 0.001585079 0.000690421 -0.001938769 11 6 -0.000211756 -0.000521800 0.005007578 12 1 0.000636669 -0.000323083 -0.002215100 13 1 0.000497698 -0.000405619 -0.003554578 14 1 -0.000120657 0.001100985 -0.003602030 15 6 -0.024797965 0.013084986 -0.021659252 16 1 0.011732729 0.008238368 0.017195771 17 6 -0.028214677 -0.008345984 -0.020351257 18 1 0.016828328 -0.012511919 0.014615368 19 6 0.007557266 0.000455419 -0.001912611 20 6 0.007829013 -0.000198396 -0.001060465 21 8 -0.004838315 -0.002832196 0.001156804 22 8 -0.004866981 0.002127694 0.001531921 23 8 -0.008633582 -0.000569609 0.003126239 ------------------------------------------------------------------- Cartesian Forces: Max 0.028214677 RMS 0.008011449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018540163 RMS 0.003352425 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= -4.86D-02 DEPred=-5.77D-02 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 9.29D-01 DXNew= 8.4853D-01 2.7858D+00 Trust test= 8.43D-01 RLast= 9.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00474 0.00542 0.00750 0.00809 Eigenvalues --- 0.01229 0.01292 0.01443 0.01904 0.02791 Eigenvalues --- 0.03058 0.03407 0.04082 0.04335 0.04405 Eigenvalues --- 0.04938 0.04986 0.05059 0.05067 0.05476 Eigenvalues --- 0.05638 0.06391 0.07517 0.07680 0.07841 Eigenvalues --- 0.07941 0.08196 0.08679 0.09533 0.10386 Eigenvalues --- 0.11414 0.11938 0.13465 0.16235 0.19160 Eigenvalues --- 0.21513 0.23825 0.24081 0.24423 0.25000 Eigenvalues --- 0.25499 0.26287 0.26644 0.28202 0.28246 Eigenvalues --- 0.29378 0.29456 0.31237 0.33652 0.35486 Eigenvalues --- 0.35523 0.35585 0.35618 0.35634 0.35647 Eigenvalues --- 0.35740 0.35746 0.35900 0.41180 0.44702 Eigenvalues --- 0.46913 1.09486 1.10313 RFO step: Lambda=-2.64799581D-02 EMin= 2.77137924D-03 Quartic linear search produced a step of 0.47276. Iteration 1 RMS(Cart)= 0.04379733 RMS(Int)= 0.03176890 Iteration 2 RMS(Cart)= 0.02550169 RMS(Int)= 0.00662092 Iteration 3 RMS(Cart)= 0.00155635 RMS(Int)= 0.00639966 Iteration 4 RMS(Cart)= 0.00000507 RMS(Int)= 0.00639966 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00639966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89469 -0.00218 0.00141 -0.00912 -0.00873 2.88595 R2 2.88598 -0.00523 -0.00592 -0.01103 -0.01986 2.86612 R3 2.11080 0.00127 0.01523 -0.01214 0.00308 2.11388 R4 2.11523 0.00143 0.01697 -0.01349 0.00348 2.11871 R5 2.91530 -0.00177 0.00552 -0.01154 -0.00750 2.90779 R6 2.11411 -0.00079 0.01728 -0.02103 -0.00375 2.11036 R7 2.86228 -0.00833 -0.00179 -0.03396 -0.03284 2.82943 R8 2.89350 -0.00270 0.00024 -0.00930 -0.01013 2.88337 R9 2.92158 -0.00096 0.00651 -0.01049 -0.00544 2.91614 R10 2.11450 -0.00090 0.01721 -0.02131 -0.00411 2.11039 R11 2.86138 -0.00832 -0.00175 -0.03397 -0.03277 2.82861 R12 2.11163 0.00148 0.01489 -0.01107 0.00382 2.11545 R13 2.11433 0.00121 0.01682 -0.01403 0.00279 2.11712 R14 2.11148 0.00161 0.01487 -0.01061 0.00425 2.11573 R15 2.92989 0.00326 0.01561 -0.00353 0.00841 2.93831 R16 2.85793 0.00233 -0.01161 0.02067 0.00916 2.86709 R17 2.10977 0.00187 0.01514 -0.01011 0.00504 2.11481 R18 2.85607 0.00206 -0.01155 0.01957 0.00822 2.86429 R19 2.08720 -0.00291 0.01314 -0.02364 -0.01050 2.07669 R20 2.53298 0.01854 -0.09263 0.17340 0.08799 2.62097 R21 2.08617 -0.00274 0.01266 -0.02259 -0.00993 2.07624 R22 2.30075 0.00452 0.00971 -0.00446 0.00525 2.30601 R23 2.63358 0.00347 0.00260 0.00708 0.00916 2.64274 R24 2.30063 0.00450 0.00985 -0.00464 0.00521 2.30584 R25 2.63304 0.00338 0.00177 0.00779 0.00909 2.64213 A1 1.92285 0.00167 0.00501 0.00601 0.01035 1.93320 A2 1.92133 -0.00040 -0.00224 -0.00176 -0.00372 1.91761 A3 1.88846 -0.00036 -0.00330 0.00425 0.00096 1.88943 A4 1.95355 -0.00111 0.00478 -0.02162 -0.01722 1.93633 A5 1.90547 -0.00050 -0.00298 0.00753 0.00529 1.91077 A6 1.87028 0.00069 -0.00171 0.00651 0.00471 1.87498 A7 1.91265 -0.00268 -0.00877 -0.00840 -0.01701 1.89564 A8 1.90102 0.00066 -0.00581 0.01458 0.00852 1.90954 A9 1.89732 0.00111 -0.00075 -0.00523 -0.00475 1.89256 A10 1.94519 0.00143 0.01475 0.00049 0.01419 1.95938 A11 1.82119 0.00096 -0.01552 0.02051 0.00677 1.82796 A12 1.98436 -0.00160 0.01534 -0.02237 -0.00906 1.97529 A13 1.90783 -0.00282 -0.00931 -0.01018 -0.01941 1.88842 A14 1.90412 0.00080 -0.00459 0.01482 0.00996 1.91408 A15 1.91779 0.00109 0.00480 -0.00498 0.00070 1.91849 A16 1.94144 0.00142 0.01417 0.00084 0.01403 1.95547 A17 1.80514 0.00102 -0.02198 0.02218 0.00238 1.80752 A18 1.98491 -0.00163 0.01599 -0.02299 -0.00902 1.97589 A19 1.91885 0.00212 0.00360 0.01183 0.01494 1.93379 A20 1.95019 -0.00138 0.00418 -0.02363 -0.01963 1.93055 A21 1.91096 -0.00049 -0.00082 0.00570 0.00527 1.91623 A22 1.91523 -0.00055 -0.00512 -0.00410 -0.00912 1.90611 A23 1.90001 -0.00060 -0.00071 0.00357 0.00294 1.90294 A24 1.86736 0.00086 -0.00135 0.00705 0.00565 1.87300 A25 1.92482 -0.00008 0.00222 -0.00555 -0.00297 1.92185 A26 1.91248 0.00031 -0.00131 0.01002 0.00832 1.92081 A27 1.96647 -0.00015 0.00400 -0.00389 -0.00020 1.96627 A28 1.95869 -0.00003 0.00105 -0.01069 -0.00939 1.94930 A29 1.88660 0.00035 -0.00190 0.00749 0.00533 1.89193 A30 1.81287 -0.00042 -0.00429 0.00274 -0.00125 1.81163 A31 1.90790 0.00008 0.00077 0.00535 0.00559 1.91349 A32 1.91504 -0.00007 -0.00082 -0.00413 -0.00469 1.91035 A33 1.95861 0.00004 0.00591 -0.00130 0.00453 1.96314 A34 1.96429 -0.00015 -0.00183 -0.00932 -0.01069 1.95360 A35 1.81604 -0.00037 -0.00396 0.00253 -0.00133 1.81471 A36 1.90097 0.00046 -0.00002 0.00705 0.00672 1.90768 A37 2.05925 0.00091 0.03883 0.04234 0.04098 2.10023 A38 1.99538 -0.00177 0.02216 -0.02309 -0.00426 1.99112 A39 2.05572 0.00696 0.05424 0.08644 0.10314 2.15886 A40 1.98979 -0.00141 0.02076 -0.02059 -0.00296 1.98683 A41 2.06108 0.00094 0.04027 0.04271 0.04299 2.10407 A42 2.05164 0.00680 0.05257 0.08924 0.10467 2.15631 A43 2.30622 0.00303 0.01546 -0.00271 0.01263 2.31885 A44 1.93595 0.00152 0.00999 -0.00489 0.00516 1.94111 A45 2.04101 -0.00454 -0.02542 0.00763 -0.01790 2.02311 A46 2.30530 0.00283 0.01473 -0.00278 0.01171 2.31701 A47 1.93555 0.00164 0.01003 -0.00439 0.00573 1.94128 A48 2.04233 -0.00446 -0.02468 0.00720 -0.01768 2.02465 A49 1.91999 -0.00234 -0.01149 0.00483 -0.00738 1.91261 D1 -0.97217 -0.00061 -0.00790 0.00469 -0.00390 -0.97607 D2 -3.10429 -0.00111 -0.01687 0.00009 -0.01602 -3.12031 D3 1.00815 -0.00027 -0.03166 0.02177 -0.00719 1.00096 D4 1.19055 -0.00115 0.00003 -0.01981 -0.02122 1.16933 D5 -0.94157 -0.00165 -0.00895 -0.02441 -0.03333 -0.97491 D6 -3.11232 -0.00082 -0.02374 -0.00273 -0.02450 -3.13682 D7 -3.05408 -0.00075 -0.00522 -0.01053 -0.01708 -3.07115 D8 1.09699 -0.00125 -0.01420 -0.01513 -0.02920 1.06779 D9 -1.07376 -0.00042 -0.02899 0.00655 -0.02037 -1.09412 D10 -0.10612 0.00010 0.00556 0.00683 0.01254 -0.09358 D11 2.02489 -0.00005 0.00436 -0.00615 -0.00206 2.02283 D12 -2.19272 -0.00015 0.00474 -0.00832 -0.00380 -2.19652 D13 -2.25006 0.00020 0.00164 0.01986 0.02196 -2.22810 D14 -0.11905 0.00005 0.00044 0.00688 0.00736 -0.11169 D15 1.94652 -0.00005 0.00082 0.00471 0.00562 1.95214 D16 1.96540 0.00035 0.00273 0.02020 0.02331 1.98870 D17 -2.18678 0.00020 0.00153 0.00721 0.00871 -2.17807 D18 -0.12121 0.00009 0.00191 0.00504 0.00696 -0.11424 D19 -3.03640 -0.00085 -0.00167 -0.02528 -0.02576 -3.06215 D20 1.08229 -0.00097 -0.00360 -0.01489 -0.01757 1.06472 D21 -0.92667 -0.00056 0.00015 -0.02227 -0.02117 -0.94784 D22 -0.93088 -0.00089 -0.00509 -0.01229 -0.01741 -0.94829 D23 -3.09538 -0.00101 -0.00701 -0.00189 -0.00922 -3.10460 D24 1.17884 -0.00060 -0.00326 -0.00928 -0.01282 1.16603 D25 1.21770 -0.00141 0.01210 -0.02609 -0.01596 1.20174 D26 -0.94679 -0.00153 0.01017 -0.01570 -0.00778 -0.95457 D27 -2.95576 -0.00112 0.01392 -0.02308 -0.01137 -2.96713 D28 -0.94436 0.00160 0.00913 -0.02087 -0.01228 -0.95664 D29 2.82106 -0.01046 -0.13946 -0.22161 -0.36101 2.46005 D30 1.09537 -0.00048 -0.00968 -0.02248 -0.03059 1.06479 D31 -1.42239 -0.01254 -0.15827 -0.22323 -0.37932 -1.80171 D32 -3.06492 0.00102 0.00697 -0.02084 -0.01375 -3.07867 D33 0.70051 -0.01104 -0.14161 -0.22159 -0.36249 0.33802 D34 1.10326 0.00012 -0.00004 -0.01193 -0.01099 1.09227 D35 -1.04837 0.00081 -0.00428 0.01259 0.00988 -1.03849 D36 -3.08666 0.00044 0.00069 0.00438 0.00657 -3.08009 D37 -3.05348 0.00061 0.00868 -0.00796 0.00025 -3.05324 D38 1.07807 0.00130 0.00444 0.01657 0.02112 1.09919 D39 -0.96022 0.00093 0.00941 0.00835 0.01780 -0.94241 D40 -0.86639 -0.00015 0.02885 -0.03016 -0.00381 -0.87020 D41 -3.01802 0.00054 0.02460 -0.00563 0.01706 -3.00096 D42 1.22688 0.00016 0.02957 -0.01385 0.01375 1.24063 D43 -0.97978 0.00042 -0.00582 0.00349 -0.00302 -0.98280 D44 3.14153 0.00060 -0.00349 0.01433 0.00974 -3.13192 D45 1.02565 0.00004 -0.00681 0.00912 0.00144 1.02710 D46 -3.08358 0.00037 -0.00316 -0.00884 -0.01142 -3.09500 D47 1.03773 0.00056 -0.00084 0.00200 0.00134 1.03907 D48 -1.07815 -0.00001 -0.00415 -0.00321 -0.00695 -1.08510 D49 1.06241 0.00093 -0.01675 0.00464 -0.00958 1.05283 D50 -1.09946 0.00112 -0.01442 0.01548 0.00318 -1.09628 D51 3.06784 0.00055 -0.01774 0.01026 -0.00511 3.06273 D52 -2.74010 0.00925 0.12052 0.19190 0.31230 -2.42780 D53 1.01167 -0.00272 -0.03268 -0.00321 -0.03473 0.97694 D54 1.50791 0.01149 0.14097 0.19426 0.33312 1.84103 D55 -1.02350 -0.00049 -0.01223 -0.00085 -0.01391 -1.03742 D56 -0.60006 0.00996 0.12900 0.19114 0.31938 -0.28068 D57 -3.13147 -0.00202 -0.02419 -0.00397 -0.02766 3.12406 D58 -0.09132 0.00045 0.00704 0.00990 0.01702 -0.07430 D59 2.04126 0.00031 0.00530 0.00214 0.00781 2.04907 D60 -2.18663 0.00057 0.00193 0.00740 0.00969 -2.17695 D61 -2.23587 0.00035 0.00442 0.01718 0.02135 -2.21452 D62 -0.10329 0.00021 0.00268 0.00941 0.01214 -0.09115 D63 1.95200 0.00047 -0.00069 0.01467 0.01402 1.96602 D64 2.01370 0.00020 0.00866 0.01186 0.02025 2.03396 D65 -2.13690 0.00006 0.00692 0.00410 0.01104 -2.12586 D66 -0.08161 0.00031 0.00355 0.00936 0.01292 -0.06869 D67 -0.98504 -0.00063 -0.00779 -0.00913 -0.01726 -1.00231 D68 2.15356 0.00003 -0.00313 0.00599 0.00244 2.15600 D69 1.14639 -0.00057 -0.00373 -0.01343 -0.01741 1.12898 D70 -1.99819 0.00008 0.00092 0.00169 0.00229 -1.99590 D71 -3.05328 -0.00066 -0.00566 -0.02082 -0.02637 -3.07965 D72 0.08532 -0.00001 -0.00100 -0.00570 -0.00667 0.07865 D73 1.13570 0.00038 0.00243 0.00078 0.00372 1.13942 D74 -2.00393 -0.00030 -0.00608 -0.01792 -0.02352 -2.02745 D75 -3.08678 0.00028 0.00397 0.00800 0.01188 -3.07490 D76 0.05677 -0.00041 -0.00454 -0.01069 -0.01536 0.04142 D77 -0.98824 0.00012 -0.00035 0.00197 0.00197 -0.98627 D78 2.15531 -0.00056 -0.00886 -0.01673 -0.02526 2.13005 D79 -0.06940 0.00074 0.01659 0.01676 0.03362 -0.03578 D80 2.45193 0.01054 0.15772 0.19903 0.36938 2.82131 D81 -2.60212 -0.00898 -0.12796 -0.16174 -0.30203 -2.90415 D82 -0.08079 0.00082 0.01317 0.02053 0.03373 -0.04705 D83 -0.05303 -0.00023 -0.00203 -0.00075 -0.00273 -0.05576 D84 3.08607 0.00033 0.00214 0.01182 0.01337 3.09944 D85 -0.00455 0.00038 0.00371 0.00782 0.01164 0.00709 D86 3.13867 -0.00020 -0.00383 -0.00774 -0.01064 3.12803 Item Value Threshold Converged? Maximum Force 0.018540 0.000450 NO RMS Force 0.003352 0.000300 NO Maximum Displacement 0.396335 0.001800 NO RMS Displacement 0.066432 0.001200 NO Predicted change in Energy=-2.828486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040233 -0.858912 1.294417 2 6 0 1.099437 -1.240198 -0.183215 3 6 0 0.916243 1.340767 0.103651 4 6 0 0.856164 0.637806 1.456555 5 1 0 0.214769 -1.420287 1.799171 6 1 0 2.002867 -1.171623 1.776683 7 1 0 -0.125147 0.863492 1.945694 8 1 0 1.661042 1.049519 2.118222 9 6 0 -0.174503 -0.724200 -0.874979 10 1 0 -0.196636 -1.061583 -1.942303 11 6 0 -0.253620 0.824418 -0.760135 12 1 0 -0.223516 1.320031 -1.763062 13 1 0 0.871133 2.446676 0.252341 14 1 0 1.212778 -2.347258 -0.276556 15 6 0 2.131287 0.895795 -0.648807 16 1 0 2.727993 1.621697 -1.218609 17 6 0 2.216727 -0.477309 -0.824684 18 1 0 2.857716 -0.954106 -1.578961 19 6 0 -1.443561 -1.202794 -0.195030 20 6 0 -1.603273 1.075345 -0.117587 21 8 0 -1.880905 -2.313283 0.059219 22 8 0 -2.214863 2.095880 0.153245 23 8 0 -2.251527 -0.126144 0.184132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527180 0.000000 3 C 2.504373 2.603312 0.000000 4 C 1.516685 2.504981 1.525816 0.000000 5 H 1.118619 2.178285 3.315158 2.182778 0.000000 6 H 1.121175 2.159186 3.208097 2.165973 1.805445 7 H 2.179208 3.233786 2.169195 1.119448 2.313581 8 H 2.169370 3.294665 2.167498 1.120330 2.879833 9 C 2.489982 1.538739 2.532101 2.890223 2.790546 10 H 3.470919 2.192283 3.346000 3.943165 3.781079 11 C 2.954461 2.535004 1.543153 2.485993 3.436297 12 H 3.961443 3.286472 2.187258 3.463680 4.515633 13 H 3.470076 3.719526 1.116772 2.173101 4.216266 14 H 2.170922 1.116755 3.719411 3.470080 2.482729 15 C 2.836461 2.417427 1.496838 2.474883 3.876838 16 H 3.913726 3.451765 2.260471 3.410027 4.967591 17 C 2.453639 1.497271 2.420426 2.880740 3.432442 18 H 3.401266 2.263074 3.444843 3.969226 4.314426 19 C 2.916494 2.543301 3.482468 3.377022 2.602729 20 C 3.566964 3.559592 2.543100 2.952659 3.634201 21 O 3.489119 3.176905 4.601965 4.260636 2.866483 22 O 4.541885 4.714574 3.221254 3.640852 4.579914 23 O 3.550403 3.550355 3.491857 3.443896 3.219592 6 7 8 9 10 6 H 0.000000 7 H 2.949356 0.000000 8 H 2.273096 1.804119 0.000000 9 C 3.460121 3.237190 3.933772 0.000000 10 H 4.322127 4.339072 4.939189 1.119597 0.000000 11 C 3.938446 2.709159 3.464324 1.554885 2.226605 12 H 4.867742 3.738044 4.323089 2.229345 2.388501 13 H 4.086138 2.523191 2.461202 3.524013 4.273696 14 H 2.494424 4.127633 4.180191 2.217426 2.532612 15 C 3.189625 3.438601 2.810908 2.827049 3.305100 16 H 4.159353 4.327597 3.549677 3.747773 4.034499 17 C 2.700911 3.867443 3.361649 2.404468 2.723007 18 H 3.469644 4.962291 4.372151 3.121346 3.077765 19 C 3.970703 3.254297 4.479130 1.517198 2.151215 20 C 4.652028 2.546933 3.956673 2.419378 3.142400 21 O 4.397357 4.090644 5.300313 2.511914 2.899931 22 O 5.576860 3.016383 4.469748 3.629485 4.293499 23 O 4.661449 2.933252 4.520075 2.406951 3.101508 11 12 13 14 15 11 C 0.000000 12 H 1.119107 0.000000 13 H 2.218536 2.555276 0.000000 14 H 3.527564 4.209710 4.835107 0.000000 15 C 2.388571 2.639440 2.192097 3.391109 0.000000 16 H 3.120236 3.016428 2.508429 4.351546 1.098939 17 C 2.793076 3.172660 3.394156 2.192047 1.386955 18 H 3.676144 3.834004 4.343443 2.518523 2.194315 19 C 2.417621 3.211212 4.344719 2.893541 4.170075 20 C 1.515716 2.161293 2.853083 4.435046 3.776423 21 O 3.628300 4.389603 5.501656 3.112037 5.186247 22 O 2.509452 2.870476 3.107451 5.628048 4.579575 23 O 2.405585 3.161616 4.046611 4.140892 4.576811 16 17 18 19 20 16 H 0.000000 17 C 2.195995 0.000000 18 H 2.604120 1.098698 0.000000 19 C 5.140751 3.784243 4.525273 0.000000 20 C 4.502290 4.183673 5.114168 2.285043 0.000000 21 O 6.193452 4.576316 5.194759 1.220286 3.404576 22 O 5.151568 5.216956 6.167172 3.405503 1.220198 23 O 5.460609 4.594161 5.467941 1.398480 1.398158 21 22 23 21 O 0.000000 22 O 4.422791 0.000000 23 O 2.221832 2.222541 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 -1.095565 0.843944 1.353999 2 6 0 -1.201070 1.255596 -0.112865 3 6 0 -1.052976 -1.333299 0.117194 4 6 0 -0.932065 -0.658598 1.480379 5 1 0 -0.242802 1.381163 1.839282 6 1 0 -2.034639 1.163114 1.876782 7 1 0 0.062062 -0.910481 1.929188 8 1 0 -1.719771 -1.069840 2.162682 9 6 0 0.037980 0.732153 -0.860180 10 1 0 0.027704 1.090356 -1.920879 11 6 0 0.094005 -0.819562 -0.778256 12 1 0 0.019240 -1.294477 -1.788834 13 1 0 -1.021955 -2.442559 0.242732 14 1 0 -1.298261 2.366049 -0.180606 15 6 0 -2.286255 -0.853015 -0.582002 16 1 0 -2.915662 -1.557256 -1.143748 17 6 0 -2.353865 0.524569 -0.728074 18 1 0 -3.013055 1.027046 -1.449270 19 6 0 1.338819 1.175658 -0.217521 20 6 0 1.461242 -1.105937 -0.190000 21 8 0 1.804409 2.273335 0.042150 22 8 0 2.064172 -2.141820 0.038705 23 8 0 2.140872 0.078214 0.111223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2840835 0.9111728 0.6796595 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5615412069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.005995 -0.002686 0.003497 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.151032907820 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9968 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 0.003773027 -0.003367913 0.004210976 2 6 0.001647067 0.003931628 0.000672417 3 6 0.001483104 -0.003986299 -0.001395141 4 6 0.002859241 0.002920551 0.004628694 5 1 -0.001529260 -0.000226774 0.000077348 6 1 -0.000137093 -0.001034965 0.000759346 7 1 -0.001355750 0.000139014 0.000684959 8 1 0.000053032 0.000554453 0.000283364 9 6 -0.006623220 -0.000017392 0.004220627 10 1 0.000636879 0.000684739 -0.000418284 11 6 -0.006565250 -0.001057519 0.004017606 12 1 -0.000690177 -0.000625075 -0.000559049 13 1 -0.001225900 0.001082077 -0.002789401 14 1 -0.001542236 -0.000699594 -0.003318660 15 6 0.002845012 -0.048291509 -0.019051010 16 1 0.002622676 -0.002115266 0.009330791 17 6 -0.006338164 0.052466149 -0.007633961 18 1 0.004155420 -0.000566897 0.010828430 19 6 0.002287803 0.000029678 -0.002106974 20 6 0.002368577 0.000026916 -0.002460397 21 8 -0.000257984 0.001482248 -0.000370506 22 8 0.000291852 -0.001433745 0.000409690 23 8 0.001241344 0.000105494 -0.000020865 ------------------------------------------------------------------- Cartesian Forces: Max 0.052466149 RMS 0.009395188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044340113 RMS 0.004102307 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= -2.03D-02 DEPred=-2.83D-02 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.4270D+00 3.0079D+00 Trust test= 7.18D-01 RLast= 1.00D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00318 0.00537 0.00741 0.00800 Eigenvalues --- 0.01030 0.01284 0.01502 0.01849 0.02794 Eigenvalues --- 0.03053 0.03405 0.04076 0.04338 0.04422 Eigenvalues --- 0.04913 0.05004 0.05028 0.05052 0.05490 Eigenvalues --- 0.05644 0.06429 0.07596 0.07824 0.07955 Eigenvalues --- 0.07984 0.08219 0.08682 0.09849 0.10529 Eigenvalues --- 0.11963 0.14296 0.14569 0.16177 0.19103 Eigenvalues --- 0.21440 0.23310 0.23982 0.24352 0.24995 Eigenvalues --- 0.25530 0.26227 0.26612 0.28176 0.28246 Eigenvalues --- 0.29393 0.29454 0.32938 0.34794 0.35484 Eigenvalues --- 0.35524 0.35571 0.35615 0.35645 0.35665 Eigenvalues --- 0.35694 0.35748 0.35838 0.44574 0.46900 Eigenvalues --- 0.54480 1.08908 1.10312 RFO step: Lambda=-1.43429284D-02 EMin= 2.67313331D-03 Quartic linear search produced a step of 0.28084. Iteration 1 RMS(Cart)= 0.04539664 RMS(Int)= 0.00782423 Iteration 2 RMS(Cart)= 0.00623102 RMS(Int)= 0.00285671 Iteration 3 RMS(Cart)= 0.00010770 RMS(Int)= 0.00285388 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00285388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88595 0.00263 -0.00245 0.01778 0.01506 2.90101 R2 2.86612 -0.00205 -0.00558 0.01466 0.00826 2.87438 R3 2.11388 0.00128 0.00087 -0.00050 0.00037 2.11425 R4 2.11871 0.00050 0.00098 -0.00245 -0.00147 2.11724 R5 2.90779 0.00077 -0.00211 0.00265 0.00003 2.90782 R6 2.11036 0.00081 -0.00105 -0.00328 -0.00433 2.10603 R7 2.82943 0.00575 -0.00922 0.02064 0.01300 2.84243 R8 2.88337 0.00278 -0.00284 0.01743 0.01429 2.89766 R9 2.91614 0.00072 -0.00153 0.00361 0.00115 2.91729 R10 2.11039 0.00075 -0.00115 -0.00352 -0.00467 2.10572 R11 2.82861 0.00599 -0.00920 0.02147 0.01316 2.84178 R12 2.11545 0.00152 0.00107 0.00050 0.00157 2.11702 R13 2.11712 0.00041 0.00078 -0.00295 -0.00216 2.11495 R14 2.11573 0.00018 0.00119 -0.00378 -0.00259 2.11314 R15 2.93831 -0.00698 0.00236 -0.02118 -0.02081 2.91750 R16 2.86709 -0.00392 0.00257 -0.01630 -0.01366 2.85343 R17 2.11481 0.00021 0.00141 -0.00357 -0.00215 2.11265 R18 2.86429 -0.00396 0.00231 -0.01681 -0.01447 2.84982 R19 2.07669 -0.00481 -0.00295 -0.01730 -0.02025 2.05644 R20 2.62097 -0.04434 0.02471 -0.12261 -0.09487 2.52610 R21 2.07624 -0.00476 -0.00279 -0.01690 -0.01969 2.05655 R22 2.30601 -0.00133 0.00147 -0.00355 -0.00208 2.30393 R23 2.64274 -0.00030 0.00257 -0.00160 0.00081 2.64356 R24 2.30584 -0.00125 0.00146 -0.00347 -0.00201 2.30383 R25 2.64213 -0.00021 0.00255 -0.00146 0.00091 2.64304 A1 1.93320 -0.00358 0.00291 -0.02132 -0.01888 1.91431 A2 1.91761 0.00107 -0.00105 0.00121 0.00019 1.91780 A3 1.88943 0.00100 0.00027 0.00750 0.00796 1.89739 A4 1.93633 0.00186 -0.00484 0.00201 -0.00321 1.93311 A5 1.91077 0.00037 0.00149 0.01257 0.01465 1.92542 A6 1.87498 -0.00064 0.00132 -0.00107 0.00017 1.87516 A7 1.89564 0.00398 -0.00478 0.00674 0.00186 1.89750 A8 1.90954 -0.00157 0.00239 0.00717 0.00966 1.91920 A9 1.89256 -0.00206 -0.00133 -0.01034 -0.01138 1.88119 A10 1.95938 -0.00234 0.00398 -0.02778 -0.02445 1.93493 A11 1.82796 0.00026 0.00190 0.03327 0.03658 1.86454 A12 1.97529 0.00193 -0.00255 -0.00770 -0.01116 1.96413 A13 1.88842 0.00378 -0.00545 0.00636 0.00102 1.88945 A14 1.91408 -0.00167 0.00280 0.00357 0.00636 1.92045 A15 1.91849 -0.00188 0.00020 -0.01431 -0.01427 1.90422 A16 1.95547 -0.00217 0.00394 -0.02454 -0.02120 1.93427 A17 1.80752 0.00034 0.00067 0.03953 0.04158 1.84910 A18 1.97589 0.00183 -0.00253 -0.00895 -0.01217 1.96371 A19 1.93379 -0.00345 0.00420 -0.01818 -0.01436 1.91944 A20 1.93055 0.00201 -0.00551 0.00087 -0.00502 1.92554 A21 1.91623 0.00014 0.00148 0.01160 0.01355 1.92978 A22 1.90611 0.00073 -0.00256 -0.00014 -0.00268 1.90343 A23 1.90294 0.00127 0.00082 0.00797 0.00888 1.91182 A24 1.87300 -0.00061 0.00159 -0.00145 0.00011 1.87311 A25 1.92185 0.00052 -0.00083 0.00004 -0.00095 1.92090 A26 1.92081 -0.00231 0.00234 -0.00969 -0.00753 1.91328 A27 1.96627 0.00172 -0.00006 0.01066 0.01068 1.97696 A28 1.94930 -0.00125 -0.00264 -0.01038 -0.01293 1.93637 A29 1.89193 -0.00028 0.00150 0.00344 0.00485 1.89678 A30 1.81163 0.00165 -0.00035 0.00626 0.00596 1.81759 A31 1.91349 -0.00229 0.00157 -0.01248 -0.01132 1.90217 A32 1.91035 0.00032 -0.00132 0.00255 0.00129 1.91164 A33 1.96314 0.00216 0.00127 0.01353 0.01469 1.97783 A34 1.95360 -0.00111 -0.00300 -0.00868 -0.01164 1.94196 A35 1.81471 0.00136 -0.00037 0.00511 0.00503 1.81974 A36 1.90768 -0.00040 0.00189 -0.00001 0.00176 1.90944 A37 2.10023 -0.00129 0.01151 -0.00594 -0.01028 2.08995 A38 1.99112 0.00375 -0.00120 0.00308 0.00092 1.99204 A39 2.15886 -0.00161 0.02897 0.02586 0.03961 2.19847 A40 1.98683 0.00417 -0.00083 0.00637 0.00326 1.99009 A41 2.10407 -0.00161 0.01207 -0.00469 -0.01062 2.09345 A42 2.15631 -0.00153 0.02939 0.02964 0.04165 2.19796 A43 2.31885 0.00155 0.00355 0.00501 0.00854 2.32740 A44 1.94111 -0.00156 0.00145 -0.00634 -0.00494 1.93617 A45 2.02311 0.00001 -0.00503 0.00151 -0.00353 2.01958 A46 2.31701 0.00151 0.00329 0.00510 0.00840 2.32541 A47 1.94128 -0.00137 0.00161 -0.00585 -0.00437 1.93691 A48 2.02465 -0.00014 -0.00497 0.00107 -0.00388 2.02077 A49 1.91261 -0.00006 -0.00207 0.00230 -0.00019 1.91242 D1 -0.97607 -0.00249 -0.00110 -0.02967 -0.03099 -1.00707 D2 -3.12031 -0.00116 -0.00450 -0.00422 -0.00807 -3.12839 D3 1.00096 -0.00122 -0.00202 0.00743 0.00697 1.00793 D4 1.16933 -0.00182 -0.00596 -0.04070 -0.04742 1.12192 D5 -0.97491 -0.00049 -0.00936 -0.01526 -0.02450 -0.99941 D6 -3.13682 -0.00055 -0.00688 -0.00360 -0.00945 3.13691 D7 -3.07115 -0.00143 -0.00480 -0.03701 -0.04250 -3.11365 D8 1.06779 -0.00010 -0.00820 -0.01157 -0.01958 1.04821 D9 -1.09412 -0.00015 -0.00572 0.00009 -0.00454 -1.09866 D10 -0.09358 0.00044 0.00352 0.01479 0.01828 -0.07530 D11 2.02283 0.00041 -0.00058 0.00301 0.00221 2.02504 D12 -2.19652 0.00097 -0.00107 0.00895 0.00768 -2.18884 D13 -2.22810 0.00026 0.00617 0.02662 0.03299 -2.19511 D14 -0.11169 0.00023 0.00207 0.01484 0.01693 -0.09476 D15 1.95214 0.00080 0.00158 0.02077 0.02240 1.97454 D16 1.98870 -0.00031 0.00655 0.01884 0.02552 2.01423 D17 -2.17807 -0.00034 0.00245 0.00706 0.00946 -2.16861 D18 -0.11424 0.00022 0.00196 0.01300 0.01493 -0.09931 D19 -3.06215 0.00040 -0.00723 0.00176 -0.00502 -3.06718 D20 1.06472 0.00320 -0.00493 0.02146 0.01690 1.08162 D21 -0.94784 0.00158 -0.00595 0.01343 0.00789 -0.93995 D22 -0.94829 -0.00035 -0.00489 -0.00244 -0.00720 -0.95549 D23 -3.10460 0.00245 -0.00259 0.01726 0.01472 -3.08988 D24 1.16603 0.00083 -0.00360 0.00923 0.00571 1.17173 D25 1.20174 0.00083 -0.00448 -0.00607 -0.01148 1.19026 D26 -0.95457 0.00363 -0.00218 0.01363 0.01044 -0.94412 D27 -2.96713 0.00200 -0.00319 0.00561 0.00143 -2.96570 D28 -0.95664 -0.00328 -0.00345 -0.03202 -0.03666 -0.99330 D29 2.46005 -0.00696 -0.10139 -0.15384 -0.25295 2.20710 D30 1.06479 0.00049 -0.00859 -0.01242 -0.02150 1.04329 D31 -1.80171 -0.00319 -0.10653 -0.13425 -0.23778 -2.03949 D32 -3.07867 -0.00110 -0.00386 -0.02876 -0.03377 -3.11244 D33 0.33802 -0.00478 -0.10180 -0.15059 -0.25005 0.08797 D34 1.09227 0.00254 -0.00309 0.01529 0.01239 1.10466 D35 -1.03849 0.00177 0.00278 0.02610 0.02949 -1.00900 D36 -3.08009 0.00136 0.00185 0.02340 0.02584 -3.05425 D37 -3.05324 0.00123 0.00007 -0.00863 -0.00908 -3.06231 D38 1.09919 0.00046 0.00593 0.00218 0.00803 1.10721 D39 -0.94241 0.00005 0.00500 -0.00051 0.00438 -0.93804 D40 -0.87020 0.00109 -0.00107 -0.02739 -0.02984 -0.90004 D41 -3.00096 0.00032 0.00479 -0.01658 -0.01274 -3.01370 D42 1.24063 -0.00008 0.00386 -0.01928 -0.01639 1.22424 D43 -0.98280 -0.00337 -0.00085 -0.03412 -0.03528 -1.01808 D44 -3.13192 -0.00069 0.00273 -0.01680 -0.01439 3.13688 D45 1.02710 -0.00185 0.00041 -0.02766 -0.02760 0.99950 D46 -3.09500 -0.00245 -0.00321 -0.02745 -0.03072 -3.12572 D47 1.03907 0.00023 0.00038 -0.01013 -0.00984 1.02923 D48 -1.08510 -0.00093 -0.00195 -0.02099 -0.02305 -1.10814 D49 1.05283 -0.00370 -0.00269 -0.02833 -0.03035 1.02249 D50 -1.09628 -0.00102 0.00089 -0.01101 -0.00946 -1.10574 D51 3.06273 -0.00218 -0.00144 -0.02186 -0.02267 3.04006 D52 -2.42780 0.00638 0.08771 0.12768 0.21371 -2.21409 D53 0.97694 0.00325 -0.00975 0.03377 0.02516 1.00210 D54 1.84103 0.00268 0.09355 0.10626 0.19746 2.03849 D55 -1.03742 -0.00044 -0.00391 0.01235 0.00891 -1.02850 D56 -0.28068 0.00410 0.08969 0.11528 0.20307 -0.07761 D57 3.12406 0.00098 -0.00777 0.02137 0.01452 3.13858 D58 -0.07430 0.00049 0.00478 0.01310 0.01772 -0.05657 D59 2.04907 -0.00143 0.00219 0.00189 0.00412 2.05319 D60 -2.17695 -0.00166 0.00272 0.00058 0.00337 -2.17358 D61 -2.21452 0.00231 0.00600 0.02703 0.03280 -2.18171 D62 -0.09115 0.00039 0.00341 0.01583 0.01920 -0.07195 D63 1.96602 0.00016 0.00394 0.01452 0.01845 1.98447 D64 2.03396 0.00230 0.00569 0.02435 0.02990 2.06385 D65 -2.12586 0.00038 0.00310 0.01315 0.01629 -2.10957 D66 -0.06869 0.00015 0.00363 0.01184 0.01554 -0.05315 D67 -1.00231 -0.00101 -0.00485 -0.00730 -0.01217 -1.01448 D68 2.15600 -0.00118 0.00068 -0.02077 -0.02010 2.13589 D69 1.12898 0.00057 -0.00489 0.00214 -0.00281 1.12618 D70 -1.99590 0.00040 0.00064 -0.01133 -0.01074 -2.00664 D71 -3.07965 -0.00015 -0.00741 -0.00499 -0.01238 -3.09203 D72 0.07865 -0.00031 -0.00187 -0.01847 -0.02030 0.05834 D73 1.13942 0.00055 0.00104 -0.01488 -0.01365 1.12577 D74 -2.02745 0.00068 -0.00660 0.00185 -0.00450 -2.03195 D75 -3.07490 -0.00026 0.00334 -0.01982 -0.01658 -3.09148 D76 0.04142 -0.00014 -0.00431 -0.00309 -0.00743 0.03399 D77 -0.98627 -0.00101 0.00055 -0.02716 -0.02657 -1.01283 D78 2.13005 -0.00089 -0.00709 -0.01043 -0.01741 2.11264 D79 -0.03578 0.00005 0.00944 0.00185 0.01124 -0.02454 D80 2.82131 0.00388 0.10374 0.12151 0.23279 3.05411 D81 -2.90415 -0.00330 -0.08482 -0.09003 -0.18195 -3.08610 D82 -0.04705 0.00054 0.00947 0.02963 0.03961 -0.00745 D83 -0.05576 0.00030 -0.00077 0.01744 0.01661 -0.03915 D84 3.09944 0.00014 0.00375 0.00641 0.01008 3.10952 D85 0.00709 -0.00004 0.00327 -0.00849 -0.00519 0.00189 D86 3.12803 0.00009 -0.00299 0.00526 0.00242 3.13045 Item Value Threshold Converged? Maximum Force 0.044340 0.000450 NO RMS Force 0.004102 0.000300 NO Maximum Displacement 0.315266 0.001800 NO RMS Displacement 0.049437 0.001200 NO Predicted change in Energy=-8.970767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045299 -0.853176 1.276989 2 6 0 1.086657 -1.215796 -0.214147 3 6 0 0.910038 1.327733 0.058900 4 6 0 0.876415 0.650287 1.434101 5 1 0 0.208528 -1.400790 1.778667 6 1 0 2.001042 -1.189394 1.755315 7 1 0 -0.099771 0.882242 1.932380 8 1 0 1.688171 1.071874 2.078996 9 6 0 -0.208531 -0.718207 -0.879467 10 1 0 -0.237140 -1.038576 -1.950439 11 6 0 -0.295129 0.818649 -0.760619 12 1 0 -0.293964 1.303934 -1.767769 13 1 0 0.869032 2.434924 0.177684 14 1 0 1.196579 -2.318252 -0.334703 15 6 0 2.136188 0.873339 -0.683737 16 1 0 2.820877 1.610868 -1.097841 17 6 0 2.220026 -0.451414 -0.841570 18 1 0 2.981429 -0.979693 -1.412130 19 6 0 -1.459568 -1.212324 -0.193342 20 6 0 -1.621838 1.065073 -0.087303 21 8 0 -1.895295 -2.323915 0.053480 22 8 0 -2.229302 2.077772 0.215554 23 8 0 -2.258908 -0.141427 0.220403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535151 0.000000 3 C 2.501680 2.564233 0.000000 4 C 1.521055 2.498638 1.533376 0.000000 5 H 1.118814 2.185552 3.300690 2.184425 0.000000 6 H 1.120395 2.171538 3.225530 2.179998 1.805087 7 H 2.180000 3.227531 2.174421 1.120278 2.308876 8 H 2.182274 3.294504 2.179850 1.119184 2.897172 9 C 2.498121 1.538752 2.513484 2.898704 2.775884 10 H 3.477831 2.190561 3.309513 3.943016 3.773069 11 C 2.956956 2.519312 1.543763 2.493523 3.409919 12 H 3.964504 3.266328 2.187900 3.471169 4.488344 13 H 3.471476 3.678131 1.114299 2.182560 4.208575 14 H 2.183319 1.114462 3.678347 3.470360 2.506853 15 C 2.831137 2.384641 1.503804 2.474271 3.866647 16 H 3.855387 3.431977 2.251559 3.333824 4.916172 17 C 2.455542 1.504150 2.385849 2.863165 3.437016 18 H 3.316017 2.254123 3.432026 3.897301 4.248233 19 C 2.926639 2.546313 3.482894 3.402162 2.589765 20 C 3.557329 3.543219 2.549660 2.954316 3.593406 21 O 3.508153 3.192427 4.604830 4.293526 2.873065 22 O 4.521074 4.693381 3.231495 3.628781 4.526227 23 O 3.541291 3.540608 3.496675 3.454001 3.178431 6 7 8 9 10 6 H 0.000000 7 H 2.955747 0.000000 8 H 2.305643 1.803938 0.000000 9 C 3.470779 3.237245 3.943904 0.000000 10 H 4.331837 4.334132 4.939349 1.118228 0.000000 11 C 3.954056 2.700825 3.472897 1.543875 2.206427 12 H 4.888339 3.729161 4.333625 2.210302 2.350309 13 H 4.111696 2.535421 2.478685 3.495847 4.221104 14 H 2.507919 4.130781 4.190532 2.198009 2.510721 15 C 3.197203 3.441462 2.805856 2.840605 3.300399 16 H 4.080943 4.271220 3.415528 3.827478 4.134966 17 C 2.708575 3.854205 3.336612 2.443462 2.758988 18 H 3.322324 4.913893 4.250812 3.244680 3.263806 19 C 3.971601 3.279474 4.504369 1.509972 2.147536 20 C 4.647916 2.535594 3.955889 2.409368 3.132731 21 O 4.400548 4.127180 5.336228 2.508757 2.901253 22 O 5.562468 2.985246 4.453184 3.619405 4.286241 23 O 4.647727 2.939497 4.528344 2.397173 3.099189 11 12 13 14 15 11 C 0.000000 12 H 1.117969 0.000000 13 H 2.201823 2.533078 0.000000 14 H 3.499535 4.170806 4.791921 0.000000 15 C 2.433146 2.695584 2.187756 3.345286 0.000000 16 H 3.232773 3.200820 2.473001 4.319572 1.088224 17 C 2.818797 3.203004 3.345894 2.188480 1.336753 18 H 3.793986 4.008694 4.318487 2.477555 2.163034 19 C 2.408853 3.188888 4.343093 2.880656 4.185682 20 C 1.508058 2.155057 2.855020 4.410394 3.809889 21 O 3.619254 4.363771 5.504859 3.116152 5.197959 22 O 2.505860 2.877139 3.119081 5.600400 4.617021 23 O 2.395950 3.146887 4.052582 4.121541 4.600444 16 17 18 19 20 16 H 0.000000 17 C 2.163261 0.000000 18 H 2.614490 1.088279 0.000000 19 C 5.206798 3.812952 4.611075 0.000000 20 C 4.588769 4.198639 5.208292 2.285633 0.000000 21 O 6.249027 4.609040 5.266629 1.219185 3.402917 22 O 5.239019 5.225975 6.256929 3.403590 1.219136 23 O 5.532858 4.613538 5.552385 1.398910 1.398637 21 22 23 21 O 0.000000 22 O 4.417316 0.000000 23 O 2.218858 2.219402 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 -1.084136 0.830708 1.361167 2 6 0 -1.184392 1.245069 -0.113601 3 6 0 -1.070792 -1.310262 0.067153 4 6 0 -0.952801 -0.681397 1.460656 5 1 0 -0.208934 1.337131 1.840022 6 1 0 -2.006064 1.177120 1.895333 7 1 0 0.038299 -0.957581 1.903901 8 1 0 -1.745672 -1.101784 2.129389 9 6 0 0.062923 0.734290 -0.855940 10 1 0 0.050921 1.090123 -1.915974 11 6 0 0.109318 -0.807555 -0.791819 12 1 0 0.046652 -1.257931 -1.813136 13 1 0 -1.057165 -2.421578 0.147475 14 1 0 -1.267052 2.353653 -0.192559 15 6 0 -2.316294 -0.796483 -0.600815 16 1 0 -3.041193 -1.499902 -1.005728 17 6 0 -2.368054 0.534720 -0.710941 18 1 0 -3.139283 1.103371 -1.226880 19 6 0 1.358794 1.169326 -0.214474 20 6 0 1.458160 -1.114026 -0.191036 21 8 0 1.838396 2.259151 0.047587 22 8 0 2.048787 -2.153151 0.049112 23 8 0 2.144460 0.062878 0.125309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2972111 0.9038530 0.6766397 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.6793938131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.004749 -0.000185 0.004834 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.158849280207 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9967 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 0.002369701 -0.000943539 -0.000665878 2 6 -0.001360039 -0.001872223 0.001854540 3 6 -0.002901597 0.001211310 0.000616414 4 6 0.001405156 0.001270742 0.000240112 5 1 -0.001051005 -0.000333424 -0.000251913 6 1 -0.000306684 -0.000016878 0.000072554 7 1 -0.000609552 0.000328728 0.000536490 8 1 0.000408940 -0.000064038 -0.000567881 9 6 0.002513006 -0.003109272 0.001006337 10 1 0.000638457 -0.001277043 -0.001697961 11 6 0.004319782 0.003147328 0.002030503 12 1 -0.000423115 0.001330456 -0.001326786 13 1 -0.000734506 0.002765566 -0.001089827 14 1 -0.000485388 -0.002489513 -0.001710532 15 6 -0.005054079 0.007846999 -0.000483041 16 1 0.003566083 0.002978325 0.001036164 17 6 -0.003919552 -0.007783770 -0.002416377 18 1 0.003944270 -0.002769566 0.000709541 19 6 -0.000009588 0.000513291 0.001016845 20 6 -0.000071211 -0.000558692 0.000959030 21 8 -0.000852563 -0.001299361 -0.000233817 22 8 -0.000849301 0.001194416 0.000493320 23 8 -0.000537213 -0.000069841 -0.000127838 ------------------------------------------------------------------- Cartesian Forces: Max 0.007846999 RMS 0.002195471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011257880 RMS 0.001347296 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.82D-03 DEPred=-8.97D-03 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 6.71D-01 DXNew= 2.4000D+00 2.0116D+00 Trust test= 8.71D-01 RLast= 6.71D-01 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00283 0.00550 0.00740 0.00795 Eigenvalues --- 0.00922 0.01289 0.01458 0.01936 0.02823 Eigenvalues --- 0.03066 0.03403 0.04161 0.04416 0.04489 Eigenvalues --- 0.04916 0.05018 0.05049 0.05063 0.05520 Eigenvalues --- 0.05588 0.06418 0.07514 0.07732 0.07793 Eigenvalues --- 0.07831 0.08316 0.08743 0.09833 0.10380 Eigenvalues --- 0.12009 0.14790 0.15524 0.16045 0.19091 Eigenvalues --- 0.21571 0.23287 0.24016 0.24288 0.24998 Eigenvalues --- 0.25536 0.26144 0.26549 0.28194 0.28301 Eigenvalues --- 0.29396 0.29459 0.32734 0.35210 0.35487 Eigenvalues --- 0.35525 0.35604 0.35627 0.35646 0.35679 Eigenvalues --- 0.35743 0.35835 0.36192 0.44513 0.46902 Eigenvalues --- 0.61824 1.09039 1.10312 RFO step: Lambda=-1.72324916D-03 EMin= 2.34992746D-03 Quartic linear search produced a step of 0.05098. Iteration 1 RMS(Cart)= 0.03036316 RMS(Int)= 0.00065962 Iteration 2 RMS(Cart)= 0.00067893 RMS(Int)= 0.00027692 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00027692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90101 0.00012 0.00077 0.00295 0.00370 2.90472 R2 2.87438 0.00344 0.00042 0.01568 0.01601 2.89039 R3 2.11425 0.00084 0.00002 0.00183 0.00184 2.11610 R4 2.11724 -0.00023 -0.00008 -0.00181 -0.00189 2.11535 R5 2.90782 -0.00142 0.00000 -0.00638 -0.00649 2.90133 R6 2.10603 0.00260 -0.00022 0.00664 0.00642 2.11244 R7 2.84243 -0.00008 0.00066 0.00424 0.00495 2.84738 R8 2.89766 0.00056 0.00073 0.00463 0.00531 2.90297 R9 2.91729 -0.00232 0.00006 -0.00979 -0.00980 2.90749 R10 2.10572 0.00266 -0.00024 0.00680 0.00656 2.11228 R11 2.84178 -0.00011 0.00067 0.00327 0.00419 2.84596 R12 2.11702 0.00084 0.00008 0.00196 0.00204 2.11906 R13 2.11495 -0.00005 -0.00011 -0.00132 -0.00143 2.11352 R14 2.11314 0.00198 -0.00013 0.00462 0.00449 2.11763 R15 2.91750 0.00624 -0.00106 0.01405 0.01264 2.93014 R16 2.85343 0.00137 -0.00070 0.00391 0.00318 2.85661 R17 2.11265 0.00177 -0.00011 0.00398 0.00387 2.11652 R18 2.84982 0.00163 -0.00074 0.00484 0.00410 2.85392 R19 2.05644 0.00387 -0.00103 0.00793 0.00690 2.06334 R20 2.52610 0.01126 -0.00484 0.01974 0.01526 2.54135 R21 2.05655 0.00373 -0.00100 0.00760 0.00659 2.06314 R22 2.30393 0.00144 -0.00011 0.00060 0.00049 2.30442 R23 2.64356 0.00061 0.00004 0.00022 0.00032 2.64388 R24 2.30383 0.00154 -0.00010 0.00069 0.00058 2.30442 R25 2.64304 0.00066 0.00005 0.00046 0.00059 2.64363 A1 1.91431 0.00099 -0.00096 0.00492 0.00365 1.91796 A2 1.91780 -0.00053 0.00001 -0.00497 -0.00482 1.91298 A3 1.89739 -0.00029 0.00041 -0.00020 0.00025 1.89764 A4 1.93311 -0.00064 -0.00016 -0.00072 -0.00088 1.93224 A5 1.92542 0.00016 0.00075 -0.00014 0.00078 1.92619 A6 1.87516 0.00029 0.00001 0.00096 0.00092 1.87608 A7 1.89750 -0.00048 0.00009 0.00086 0.00091 1.89841 A8 1.91920 0.00098 0.00049 0.01586 0.01641 1.93561 A9 1.88119 -0.00068 -0.00058 -0.01176 -0.01238 1.86880 A10 1.93493 0.00017 -0.00125 -0.00877 -0.01004 1.92488 A11 1.86454 -0.00015 0.00187 -0.00034 0.00156 1.86610 A12 1.96413 0.00008 -0.00057 0.00350 0.00297 1.96709 A13 1.88945 -0.00041 0.00005 0.00413 0.00409 1.89354 A14 1.92045 0.00094 0.00032 0.01381 0.01421 1.93466 A15 1.90422 -0.00081 -0.00073 -0.01705 -0.01775 1.88647 A16 1.93427 0.00020 -0.00108 -0.00635 -0.00749 1.92679 A17 1.84910 -0.00003 0.00212 0.00209 0.00431 1.85341 A18 1.96371 0.00004 -0.00062 0.00270 0.00205 1.96576 A19 1.91944 0.00093 -0.00073 0.00387 0.00281 1.92224 A20 1.92554 -0.00068 -0.00026 0.00109 0.00092 1.92646 A21 1.92978 0.00023 0.00069 -0.00166 -0.00086 1.92892 A22 1.90343 -0.00033 -0.00014 -0.00021 -0.00031 1.90312 A23 1.91182 -0.00044 0.00045 -0.00408 -0.00348 1.90834 A24 1.87311 0.00026 0.00001 0.00087 0.00082 1.87393 A25 1.92090 -0.00045 -0.00005 -0.00468 -0.00463 1.91627 A26 1.91328 0.00053 -0.00038 0.00403 0.00346 1.91675 A27 1.97696 -0.00004 0.00054 -0.00274 -0.00214 1.97482 A28 1.93637 0.00052 -0.00066 0.00533 0.00470 1.94107 A29 1.89678 0.00020 0.00025 -0.00062 -0.00042 1.89637 A30 1.81759 -0.00074 0.00030 -0.00085 -0.00054 1.81705 A31 1.90217 0.00089 -0.00058 0.00754 0.00679 1.90897 A32 1.91164 -0.00040 0.00007 -0.00287 -0.00290 1.90873 A33 1.97783 -0.00023 0.00075 -0.00339 -0.00239 1.97544 A34 1.94196 0.00040 -0.00059 0.00485 0.00440 1.94636 A35 1.81974 -0.00083 0.00026 -0.00154 -0.00143 1.81831 A36 1.90944 0.00019 0.00009 -0.00421 -0.00415 1.90529 A37 2.08995 -0.00029 -0.00052 -0.00184 -0.00422 2.08573 A38 1.99204 -0.00046 0.00005 0.00278 0.00225 1.99430 A39 2.19847 0.00083 0.00202 0.00450 0.00465 2.20312 A40 1.99009 -0.00041 0.00017 0.00342 0.00345 1.99354 A41 2.09345 -0.00052 -0.00054 -0.00545 -0.00715 2.08630 A42 2.19796 0.00099 0.00212 0.00439 0.00536 2.20332 A43 2.32740 -0.00010 0.00044 -0.00151 -0.00101 2.32639 A44 1.93617 0.00031 -0.00025 0.00001 -0.00042 1.93576 A45 2.01958 -0.00021 -0.00018 0.00143 0.00132 2.02090 A46 2.32541 0.00005 0.00043 -0.00093 -0.00048 2.32493 A47 1.93691 0.00024 -0.00022 -0.00011 -0.00048 1.93643 A48 2.02077 -0.00030 -0.00020 0.00082 0.00065 2.02142 A49 1.91242 0.00103 -0.00001 0.00417 0.00408 1.91650 D1 -1.00707 0.00106 -0.00158 -0.01446 -0.01592 -1.02299 D2 -3.12839 0.00055 -0.00041 -0.01404 -0.01436 3.14044 D3 1.00793 0.00027 0.00036 -0.02061 -0.02012 0.98781 D4 1.12192 0.00057 -0.00242 -0.01537 -0.01777 1.10415 D5 -0.99941 0.00006 -0.00125 -0.01495 -0.01621 -1.01561 D6 3.13691 -0.00021 -0.00048 -0.02152 -0.02196 3.11495 D7 -3.11365 0.00045 -0.00217 -0.01714 -0.01925 -3.13290 D8 1.04821 -0.00007 -0.00100 -0.01673 -0.01768 1.03053 D9 -1.09866 -0.00034 -0.00023 -0.02330 -0.02344 -1.12210 D10 -0.07530 0.00009 0.00093 0.03721 0.03823 -0.03708 D11 2.02504 -0.00016 0.00011 0.04012 0.04024 2.06528 D12 -2.18884 -0.00012 0.00039 0.04085 0.04129 -2.14755 D13 -2.19511 0.00051 0.00168 0.04063 0.04241 -2.15270 D14 -0.09476 0.00026 0.00086 0.04355 0.04442 -0.05034 D15 1.97454 0.00029 0.00114 0.04427 0.04548 2.02002 D16 2.01423 0.00046 0.00130 0.03998 0.04133 2.05555 D17 -2.16861 0.00021 0.00048 0.04289 0.04334 -2.12528 D18 -0.09931 0.00024 0.00076 0.04362 0.04439 -0.05492 D19 -3.06718 -0.00068 -0.00026 -0.01893 -0.01917 -3.08635 D20 1.08162 -0.00138 0.00086 -0.02517 -0.02428 1.05734 D21 -0.93995 -0.00078 0.00040 -0.02508 -0.02456 -0.96452 D22 -0.95549 0.00033 -0.00037 -0.00420 -0.00456 -0.96005 D23 -3.08988 -0.00037 0.00075 -0.01044 -0.00967 -3.09955 D24 1.17173 0.00023 0.00029 -0.01035 -0.00995 1.16178 D25 1.19026 0.00044 -0.00059 -0.00544 -0.00598 1.18428 D26 -0.94412 -0.00027 0.00053 -0.01168 -0.01109 -0.95521 D27 -2.96570 0.00034 0.00007 -0.01159 -0.01137 -2.97707 D28 -0.99330 0.00030 -0.00187 -0.01920 -0.02107 -1.01437 D29 2.20710 -0.00079 -0.01290 -0.06015 -0.07278 2.13432 D30 1.04329 -0.00068 -0.00110 -0.02424 -0.02537 1.01792 D31 -2.03949 -0.00176 -0.01212 -0.06520 -0.07708 -2.11657 D32 -3.11244 -0.00052 -0.00172 -0.03324 -0.03500 3.13575 D33 0.08797 -0.00161 -0.01275 -0.07420 -0.08671 0.00126 D34 1.10466 -0.00126 0.00063 -0.03348 -0.03286 1.07180 D35 -1.00900 -0.00078 0.00150 -0.03710 -0.03555 -1.04455 D36 -3.05425 -0.00066 0.00132 -0.03569 -0.03438 -3.08863 D37 -3.06231 -0.00070 -0.00046 -0.03029 -0.03073 -3.09304 D38 1.10721 -0.00022 0.00041 -0.03391 -0.03342 1.07380 D39 -0.93804 -0.00010 0.00022 -0.03250 -0.03225 -0.97028 D40 -0.90004 -0.00057 -0.00152 -0.02922 -0.03083 -0.93086 D41 -3.01370 -0.00010 -0.00065 -0.03284 -0.03352 -3.04721 D42 1.22424 0.00003 -0.00084 -0.03143 -0.03235 1.19190 D43 -1.01808 0.00125 -0.00180 -0.00851 -0.01020 -1.02828 D44 3.13688 0.00045 -0.00073 -0.01746 -0.01812 3.11876 D45 0.99950 0.00066 -0.00141 -0.00755 -0.00902 0.99048 D46 -3.12572 0.00024 -0.00157 -0.02429 -0.02573 3.13173 D47 1.02923 -0.00057 -0.00050 -0.03324 -0.03365 0.99558 D48 -1.10814 -0.00036 -0.00117 -0.02333 -0.02455 -1.13269 D49 1.02249 0.00010 -0.00155 -0.02521 -0.02659 0.99590 D50 -1.10574 -0.00071 -0.00048 -0.03416 -0.03451 -1.14025 D51 3.04006 -0.00050 -0.00116 -0.02425 -0.02541 3.01466 D52 -2.21409 0.00069 0.01089 0.06496 0.07566 -2.13843 D53 1.00210 -0.00046 0.00128 -0.00952 -0.00817 0.99393 D54 2.03849 0.00159 0.01007 0.06740 0.07733 2.11582 D55 -1.02850 0.00043 0.00045 -0.00709 -0.00650 -1.03501 D56 -0.07761 0.00134 0.01035 0.07227 0.08251 0.00490 D57 3.13858 0.00018 0.00074 -0.00222 -0.00132 3.13726 D58 -0.05657 0.00006 0.00090 0.02935 0.03043 -0.02615 D59 2.05319 0.00040 0.00021 0.03382 0.03414 2.08733 D60 -2.17358 0.00034 0.00017 0.03036 0.03058 -2.14300 D61 -2.18171 -0.00007 0.00167 0.02903 0.03082 -2.15089 D62 -0.07195 0.00027 0.00098 0.03351 0.03453 -0.03741 D63 1.98447 0.00021 0.00094 0.03004 0.03097 2.01544 D64 2.06385 -0.00014 0.00152 0.02771 0.02937 2.09322 D65 -2.10957 0.00020 0.00083 0.03218 0.03309 -2.07648 D66 -0.05315 0.00014 0.00079 0.02871 0.02953 -0.02362 D67 -1.01448 -0.00012 -0.00062 -0.02886 -0.02961 -1.04409 D68 2.13589 0.00011 -0.00102 -0.01811 -0.01931 2.11658 D69 1.12618 -0.00058 -0.00014 -0.03718 -0.03728 1.08889 D70 -2.00664 -0.00035 -0.00055 -0.02643 -0.02698 -2.03362 D71 -3.09203 -0.00028 -0.00063 -0.03176 -0.03233 -3.12436 D72 0.05834 -0.00005 -0.00104 -0.02101 -0.02203 0.03631 D73 1.12577 -0.00037 -0.00070 -0.01804 -0.01862 1.10715 D74 -2.03195 -0.00061 -0.00023 -0.03525 -0.03534 -2.06729 D75 -3.09148 0.00006 -0.00085 -0.01166 -0.01256 -3.10404 D76 0.03399 -0.00018 -0.00038 -0.02888 -0.02928 0.00471 D77 -1.01283 0.00016 -0.00135 -0.00889 -0.01022 -1.02305 D78 2.11264 -0.00007 -0.00089 -0.02610 -0.02694 2.08570 D79 -0.02454 0.00006 0.00057 0.02830 0.02896 0.00442 D80 3.05411 0.00116 0.01187 0.07174 0.08424 3.13835 D81 -3.08610 -0.00111 -0.00928 -0.05129 -0.06104 3.13605 D82 -0.00745 -0.00001 0.00202 -0.00785 -0.00576 -0.01320 D83 -0.03915 -0.00011 0.00085 0.00336 0.00418 -0.03497 D84 3.10952 0.00007 0.00051 0.01205 0.01252 3.12205 D85 0.00189 0.00014 -0.00026 0.01664 0.01647 0.01837 D86 3.13045 -0.00005 0.00012 0.00270 0.00293 3.13337 Item Value Threshold Converged? Maximum Force 0.011258 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.144076 0.001800 NO RMS Displacement 0.030361 0.001200 NO Predicted change in Energy=-9.783841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035520 -0.844757 1.274663 2 6 0 1.077232 -1.222031 -0.214844 3 6 0 0.902113 1.341157 0.041348 4 6 0 0.900195 0.671451 1.423867 5 1 0 0.179995 -1.369453 1.771353 6 1 0 1.977829 -1.201568 1.762298 7 1 0 -0.054408 0.928049 1.953334 8 1 0 1.741894 1.081867 2.035406 9 6 0 -0.209231 -0.722064 -0.887337 10 1 0 -0.223235 -1.038576 -1.962220 11 6 0 -0.306618 0.819780 -0.755117 12 1 0 -0.332893 1.317281 -1.758230 13 1 0 0.854282 2.453696 0.138194 14 1 0 1.177258 -2.327947 -0.343494 15 6 0 2.126821 0.876286 -0.701671 16 1 0 2.844532 1.612498 -1.069191 17 6 0 2.220141 -0.458886 -0.832685 18 1 0 3.021401 -1.003610 -1.335888 19 6 0 -1.465795 -1.229458 -0.217489 20 6 0 -1.624330 1.048474 -0.053605 21 8 0 -1.910587 -2.345857 -0.010458 22 8 0 -2.229966 2.053426 0.278546 23 8 0 -2.261312 -0.166028 0.222619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537110 0.000000 3 C 2.513380 2.581905 0.000000 4 C 1.529530 2.510377 1.536186 0.000000 5 H 1.119791 2.184433 3.295721 2.191968 0.000000 6 H 1.119396 2.172691 3.253349 2.187242 1.805679 7 H 2.188921 3.256448 2.177449 1.121359 2.316587 8 H 2.188509 3.288366 2.179158 1.118426 2.918599 9 C 2.497740 1.535318 2.520797 2.917940 2.763918 10 H 3.478426 2.185908 3.308145 3.956245 3.769833 11 C 2.948224 2.525060 1.538578 2.495270 3.378252 12 H 3.968048 3.289164 2.182726 3.473233 4.465372 13 H 3.493451 3.699367 1.117771 2.198058 4.211691 14 H 2.199630 1.117857 3.699476 3.492379 2.527018 15 C 2.838807 2.396158 1.506019 2.462617 3.866436 16 H 3.847633 3.447871 2.253867 3.298690 4.905149 17 C 2.448088 1.506770 2.396098 2.848147 3.431084 18 H 3.283891 2.254826 3.447621 3.862848 4.226391 19 C 2.937872 2.543039 3.504575 3.450422 2.585288 20 C 3.524687 3.532652 2.545111 2.949287 3.525965 21 O 3.547448 3.198722 4.637676 4.365998 2.915261 22 O 4.478294 4.680771 3.220793 3.608258 4.444377 23 O 3.526552 3.528795 3.508807 3.484178 3.131579 6 7 8 9 10 6 H 0.000000 7 H 2.949873 0.000000 8 H 2.311781 1.804743 0.000000 9 C 3.468966 3.288808 3.950124 0.000000 10 H 4.329352 4.384938 4.933460 1.120602 0.000000 11 C 3.954987 2.722323 3.471615 1.550563 2.217552 12 H 4.906950 3.742294 4.330339 2.220962 2.367213 13 H 4.154639 2.539302 2.503833 3.502603 4.215300 14 H 2.518731 4.170603 4.195809 2.190200 2.498826 15 C 3.226580 3.436495 2.771647 2.836606 3.283054 16 H 4.085031 4.243582 3.337051 3.848209 4.151733 17 C 2.710023 3.854746 3.290682 2.444196 2.753539 18 H 3.275209 4.900091 4.165571 3.273751 3.304720 19 C 3.972264 3.370359 4.550497 1.511654 2.150459 20 C 4.619063 2.550874 3.961886 2.415040 3.156209 21 O 4.424007 4.245037 5.410681 2.510027 2.892320 22 O 5.522866 2.967228 4.450411 3.625741 4.313755 23 O 4.627447 3.010449 4.568271 2.398378 3.112655 11 12 13 14 15 11 C 0.000000 12 H 1.120015 0.000000 13 H 2.194397 2.509433 0.000000 14 H 3.504212 4.191625 4.816684 0.000000 15 C 2.434682 2.713115 2.193845 3.361111 0.000000 16 H 3.264474 3.264653 2.475174 4.339763 1.091874 17 C 2.832933 3.244902 3.360255 2.195518 1.344826 18 H 3.838978 4.100756 4.338466 2.477817 2.176353 19 C 2.414976 3.184843 4.367481 2.865010 4.192312 20 C 1.510227 2.155415 2.855688 4.396947 3.810613 21 O 3.626085 4.354584 5.540967 3.105804 5.211588 22 O 2.507910 2.879106 3.113278 5.585028 4.618234 23 O 2.397627 3.137319 4.071488 4.100992 4.603960 16 17 18 19 20 16 H 0.000000 17 C 2.176335 0.000000 18 H 2.635608 1.091767 0.000000 19 C 5.232688 3.815543 4.629984 0.000000 20 C 4.617387 4.202268 5.238140 2.289316 0.000000 21 O 6.276994 4.615152 5.280426 1.219447 3.406654 22 O 5.268903 5.229723 6.287187 3.406954 1.219446 23 O 5.558918 4.613334 5.571135 1.399081 1.398951 21 22 23 21 O 0.000000 22 O 4.420319 0.000000 23 O 2.220132 2.220380 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 -1.060721 0.799509 1.383248 2 6 0 -1.151550 1.272865 -0.076339 3 6 0 -1.095084 -1.306894 0.012495 4 6 0 -0.995765 -0.727865 1.431906 5 1 0 -0.157795 1.249919 1.868829 6 1 0 -1.960350 1.168964 1.937521 7 1 0 -0.032116 -1.063083 1.897153 8 1 0 -1.828246 -1.135920 2.057482 9 6 0 0.075685 0.756110 -0.840578 10 1 0 0.056386 1.139712 -1.893302 11 6 0 0.100712 -0.793921 -0.808573 12 1 0 0.055664 -1.226913 -1.840523 13 1 0 -1.099347 -2.424362 0.038124 14 1 0 -1.201154 2.388256 -0.131524 15 6 0 -2.327442 -0.737512 -0.639573 16 1 0 -3.097676 -1.413605 -1.016172 17 6 0 -2.358838 0.606236 -0.683313 18 1 0 -3.153685 1.219661 -1.112130 19 6 0 1.385778 1.159052 -0.203089 20 6 0 1.435929 -1.129663 -0.187882 21 8 0 1.895650 2.237413 0.050323 22 8 0 2.004420 -2.181567 0.051628 23 8 0 2.145693 0.032887 0.131139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2937507 0.9026425 0.6738303 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.2114981051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.010153 0.001042 0.009127 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159756882838 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9966 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 0.000462050 0.002487588 -0.001299356 2 6 0.001202049 0.001981555 0.001524229 3 6 -0.000081814 -0.001964580 -0.000572364 4 6 -0.000087748 -0.002217630 -0.001375271 5 1 -0.000480376 0.000472360 -0.000267496 6 1 -0.000097278 0.000357610 0.000242393 7 1 0.000214125 -0.000401217 -0.000069597 8 1 0.000537229 -0.000328244 -0.000356383 9 6 -0.000164732 0.000548334 0.000260027 10 1 0.000282962 0.000050137 -0.000341309 11 6 0.001758717 -0.000489709 0.001450037 12 1 -0.000537229 -0.000155119 -0.000533308 13 1 0.000023625 0.000066556 -0.000027365 14 1 0.000185914 -0.000010005 0.000015731 15 6 -0.001193070 -0.001531643 0.002379995 16 1 0.000713001 0.000365421 -0.000247527 17 6 -0.003397196 0.000895759 -0.000621961 18 1 0.001019475 -0.000288673 0.000146334 19 6 0.000564067 0.002162879 -0.000199840 20 6 0.000079262 -0.001820858 -0.001545759 21 8 -0.000430243 -0.000407040 0.000043455 22 8 -0.000260564 0.000327351 0.000802534 23 8 -0.000312226 -0.000100832 0.000592800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003397196 RMS 0.001016595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003622082 RMS 0.000524255 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -9.08D-04 DEPred=-9.78D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 3.3830D+00 9.8766D-01 Trust test= 9.28D-01 RLast= 3.29D-01 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00292 0.00549 0.00740 0.00750 Eigenvalues --- 0.00873 0.01285 0.01526 0.01927 0.02819 Eigenvalues --- 0.03065 0.03414 0.04142 0.04388 0.04450 Eigenvalues --- 0.04908 0.05035 0.05070 0.05089 0.05496 Eigenvalues --- 0.05607 0.06456 0.07553 0.07793 0.07828 Eigenvalues --- 0.07871 0.08270 0.08721 0.09713 0.10461 Eigenvalues --- 0.12013 0.14780 0.15667 0.15997 0.19056 Eigenvalues --- 0.21363 0.23392 0.24080 0.24310 0.24990 Eigenvalues --- 0.26121 0.26169 0.26577 0.28193 0.28251 Eigenvalues --- 0.29437 0.30180 0.34085 0.34710 0.35392 Eigenvalues --- 0.35496 0.35545 0.35618 0.35650 0.35670 Eigenvalues --- 0.35737 0.35760 0.36165 0.44546 0.46913 Eigenvalues --- 0.65269 1.08784 1.10311 RFO step: Lambda=-3.64069250D-04 EMin= 2.29721917D-03 Quartic linear search produced a step of 0.03552. Iteration 1 RMS(Cart)= 0.01473021 RMS(Int)= 0.00023113 Iteration 2 RMS(Cart)= 0.00019032 RMS(Int)= 0.00012381 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90472 -0.00170 0.00013 -0.00359 -0.00344 2.90127 R2 2.89039 -0.00362 0.00057 -0.01102 -0.01050 2.87989 R3 2.11610 0.00003 0.00007 0.00044 0.00051 2.11661 R4 2.11535 -0.00009 -0.00007 -0.00047 -0.00054 2.11482 R5 2.90133 -0.00040 -0.00023 -0.00384 -0.00408 2.89725 R6 2.11244 0.00002 0.00023 0.00122 0.00145 2.11389 R7 2.84738 -0.00203 0.00018 -0.00552 -0.00517 2.84221 R8 2.90297 -0.00159 0.00019 -0.00640 -0.00626 2.89671 R9 2.90749 -0.00108 -0.00035 -0.00352 -0.00393 2.90356 R10 2.11228 0.00006 0.00023 0.00135 0.00158 2.11387 R11 2.84596 -0.00174 0.00015 -0.00482 -0.00471 2.84125 R12 2.11906 -0.00031 0.00007 -0.00047 -0.00040 2.11867 R13 2.11352 0.00009 -0.00005 0.00010 0.00005 2.11357 R14 2.11763 0.00031 0.00016 0.00172 0.00188 2.11951 R15 2.93014 -0.00177 0.00045 -0.00221 -0.00188 2.92826 R16 2.85661 -0.00021 0.00011 -0.00108 -0.00102 2.85560 R17 2.11652 0.00042 0.00014 0.00194 0.00208 2.11860 R18 2.85392 0.00012 0.00015 0.00051 0.00069 2.85460 R19 2.06334 0.00080 0.00024 0.00376 0.00401 2.06735 R20 2.54135 -0.00170 0.00054 0.00009 0.00080 2.54215 R21 2.06314 0.00082 0.00023 0.00380 0.00404 2.06718 R22 2.30442 0.00054 0.00002 0.00052 0.00053 2.30495 R23 2.64388 -0.00076 0.00001 -0.00182 -0.00181 2.64206 R24 2.30442 0.00062 0.00002 0.00061 0.00063 2.30505 R25 2.64363 -0.00074 0.00002 -0.00163 -0.00157 2.64206 A1 1.91796 0.00020 0.00013 0.00433 0.00439 1.92235 A2 1.91298 0.00002 -0.00017 -0.00395 -0.00406 1.90892 A3 1.89764 0.00014 0.00001 0.00454 0.00453 1.90217 A4 1.93224 -0.00031 -0.00003 -0.00632 -0.00635 1.92589 A5 1.92619 -0.00028 0.00003 -0.00139 -0.00135 1.92484 A6 1.87608 0.00023 0.00003 0.00289 0.00291 1.87899 A7 1.89841 0.00002 0.00003 -0.00057 -0.00052 1.89789 A8 1.93561 0.00010 0.00058 0.00217 0.00274 1.93835 A9 1.86880 -0.00011 -0.00044 0.00475 0.00432 1.87312 A10 1.92488 -0.00003 -0.00036 -0.00042 -0.00080 1.92408 A11 1.86610 0.00008 0.00006 -0.00545 -0.00537 1.86073 A12 1.96709 -0.00006 0.00011 -0.00062 -0.00056 1.96654 A13 1.89354 0.00011 0.00015 0.00245 0.00268 1.89622 A14 1.93466 0.00010 0.00050 0.00215 0.00263 1.93728 A15 1.88647 -0.00047 -0.00063 -0.01329 -0.01399 1.87249 A16 1.92679 -0.00012 -0.00027 -0.00080 -0.00110 1.92568 A17 1.85341 0.00036 0.00015 0.00969 0.00983 1.86325 A18 1.96576 0.00002 0.00007 -0.00005 0.00006 1.96582 A19 1.92224 0.00029 0.00010 -0.00055 -0.00058 1.92166 A20 1.92646 -0.00023 0.00003 -0.00042 -0.00032 1.92614 A21 1.92892 -0.00033 -0.00003 -0.00416 -0.00420 1.92472 A22 1.90312 0.00001 -0.00001 0.00368 0.00368 1.90679 A23 1.90834 -0.00003 -0.00012 -0.00276 -0.00282 1.90552 A24 1.87393 0.00028 0.00003 0.00440 0.00441 1.87834 A25 1.91627 0.00005 -0.00016 -0.00055 -0.00073 1.91554 A26 1.91675 -0.00023 0.00012 -0.00345 -0.00334 1.91340 A27 1.97482 0.00017 -0.00008 0.00062 0.00058 1.97540 A28 1.94107 0.00010 0.00017 0.00054 0.00071 1.94178 A29 1.89637 0.00007 -0.00001 0.00308 0.00307 1.89944 A30 1.81705 -0.00017 -0.00002 -0.00013 -0.00018 1.81687 A31 1.90897 -0.00019 0.00024 0.00344 0.00359 1.91256 A32 1.90873 0.00024 -0.00010 0.00356 0.00349 1.91222 A33 1.97544 0.00023 -0.00008 -0.00029 -0.00035 1.97509 A34 1.94636 -0.00001 0.00016 -0.00160 -0.00146 1.94489 A35 1.81831 -0.00017 -0.00005 -0.00200 -0.00200 1.81631 A36 1.90529 -0.00012 -0.00015 -0.00345 -0.00363 1.90166 A37 2.08573 0.00024 -0.00015 -0.00052 -0.00092 2.08481 A38 1.99430 -0.00001 0.00008 -0.00032 -0.00030 1.99400 A39 2.20312 -0.00023 0.00017 0.00114 0.00105 2.20417 A40 1.99354 -0.00005 0.00012 0.00006 -0.00026 1.99328 A41 2.08630 0.00021 -0.00025 -0.00117 -0.00235 2.08395 A42 2.20332 -0.00016 0.00019 0.00157 0.00082 2.20414 A43 2.32639 -0.00014 -0.00004 -0.00021 -0.00022 2.32617 A44 1.93576 0.00074 -0.00001 0.00311 0.00303 1.93879 A45 2.02090 -0.00060 0.00005 -0.00283 -0.00275 2.01815 A46 2.32493 0.00006 -0.00002 0.00066 0.00042 2.32535 A47 1.93643 0.00059 -0.00002 0.00342 0.00327 1.93970 A48 2.02142 -0.00065 0.00002 -0.00310 -0.00330 2.01812 A49 1.91650 -0.00099 0.00014 -0.00380 -0.00363 1.91288 D1 -1.02299 -0.00001 -0.00057 -0.01033 -0.01091 -1.03389 D2 3.14044 -0.00006 -0.00051 -0.01081 -0.01130 3.12913 D3 0.98781 0.00003 -0.00071 -0.01451 -0.01519 0.97262 D4 1.10415 -0.00025 -0.00063 -0.01796 -0.01861 1.08554 D5 -1.01561 -0.00029 -0.00058 -0.01844 -0.01901 -1.03462 D6 3.11495 -0.00020 -0.00078 -0.02214 -0.02290 3.09205 D7 -3.13290 0.00012 -0.00068 -0.01411 -0.01481 3.13548 D8 1.03053 0.00008 -0.00063 -0.01459 -0.01520 1.01532 D9 -1.12210 0.00017 -0.00083 -0.01829 -0.01909 -1.14119 D10 -0.03708 0.00006 0.00136 0.01587 0.01728 -0.01979 D11 2.06528 0.00012 0.00143 0.01982 0.02128 2.08656 D12 -2.14755 0.00012 0.00147 0.02239 0.02390 -2.12364 D13 -2.15270 0.00010 0.00151 0.02207 0.02361 -2.12908 D14 -0.05034 0.00016 0.00158 0.02603 0.02761 -0.02273 D15 2.02002 0.00016 0.00162 0.02859 0.03023 2.05025 D16 2.05555 0.00019 0.00147 0.02337 0.02485 2.08041 D17 -2.12528 0.00025 0.00154 0.02732 0.02885 -2.09642 D18 -0.05492 0.00024 0.00158 0.02989 0.03148 -0.02344 D19 -3.08635 -0.00021 -0.00068 -0.01024 -0.01092 -3.09727 D20 1.05734 -0.00022 -0.00086 -0.00829 -0.00914 1.04820 D21 -0.96452 0.00004 -0.00087 -0.00626 -0.00709 -0.97161 D22 -0.96005 -0.00009 -0.00016 -0.00819 -0.00836 -0.96841 D23 -3.09955 -0.00010 -0.00034 -0.00623 -0.00658 -3.10613 D24 1.16178 0.00015 -0.00035 -0.00420 -0.00454 1.15725 D25 1.18428 -0.00013 -0.00021 -0.01267 -0.01291 1.17137 D26 -0.95521 -0.00014 -0.00039 -0.01071 -0.01113 -0.96635 D27 -2.97707 0.00012 -0.00040 -0.00868 -0.00909 -2.98616 D28 -1.01437 0.00039 -0.00075 0.02685 0.02608 -0.98830 D29 2.13432 -0.00022 -0.00258 -0.03921 -0.04174 2.09258 D30 1.01792 0.00040 -0.00090 0.02584 0.02494 1.04286 D31 -2.11657 -0.00022 -0.00274 -0.04023 -0.04288 -2.15945 D32 3.13575 0.00039 -0.00124 0.02126 0.02000 -3.12744 D33 0.00126 -0.00023 -0.00308 -0.04480 -0.04782 -0.04656 D34 1.07180 0.00012 -0.00117 -0.01325 -0.01438 1.05742 D35 -1.04455 0.00021 -0.00126 -0.01473 -0.01598 -1.06052 D36 -3.08863 -0.00012 -0.00122 -0.02055 -0.02177 -3.11040 D37 -3.09304 0.00011 -0.00109 -0.01130 -0.01235 -3.10539 D38 1.07380 0.00020 -0.00119 -0.01278 -0.01395 1.05985 D39 -0.97028 -0.00013 -0.00115 -0.01860 -0.01974 -0.99003 D40 -0.93086 -0.00012 -0.00109 -0.01898 -0.02000 -0.95086 D41 -3.04721 -0.00003 -0.00119 -0.02046 -0.02159 -3.06880 D42 1.19190 -0.00035 -0.00115 -0.02628 -0.02739 1.16451 D43 -1.02828 0.00022 -0.00036 -0.00325 -0.00362 -1.03190 D44 3.11876 0.00020 -0.00064 -0.00573 -0.00637 3.11239 D45 0.99048 0.00002 -0.00032 -0.00369 -0.00400 0.98649 D46 3.13173 0.00010 -0.00091 -0.00697 -0.00791 3.12382 D47 0.99558 0.00007 -0.00120 -0.00946 -0.01065 0.98493 D48 -1.13269 -0.00010 -0.00087 -0.00742 -0.00828 -1.14097 D49 0.99590 -0.00009 -0.00094 -0.01251 -0.01352 0.98238 D50 -1.14025 -0.00011 -0.00123 -0.01500 -0.01626 -1.15651 D51 3.01466 -0.00029 -0.00090 -0.01295 -0.01389 3.00077 D52 -2.13843 0.00013 0.00269 -0.00360 -0.00092 -2.13935 D53 0.99393 0.00023 -0.00029 0.02949 0.02916 1.02309 D54 2.11582 0.00005 0.00275 -0.00491 -0.00213 2.11369 D55 -1.03501 0.00015 -0.00023 0.02818 0.02794 -1.00706 D56 0.00490 -0.00006 0.00293 -0.01030 -0.00734 -0.00245 D57 3.13726 0.00004 -0.00005 0.02279 0.02273 -3.12319 D58 -0.02615 0.00004 0.00108 0.00928 0.01034 -0.01581 D59 2.08733 0.00021 0.00121 0.01502 0.01620 2.10353 D60 -2.14300 -0.00004 0.00109 0.00900 0.01006 -2.13294 D61 -2.15089 0.00007 0.00109 0.01196 0.01305 -2.13784 D62 -0.03741 0.00024 0.00123 0.01770 0.01891 -0.01851 D63 2.01544 -0.00001 0.00110 0.01168 0.01277 2.02821 D64 2.09322 0.00003 0.00104 0.00816 0.00920 2.10243 D65 -2.07648 0.00020 0.00118 0.01390 0.01506 -2.06142 D66 -0.02362 -0.00005 0.00105 0.00788 0.00892 -0.01470 D67 -1.04409 -0.00024 -0.00105 -0.01279 -0.01387 -1.05796 D68 2.11658 -0.00028 -0.00069 -0.01832 -0.01905 2.09753 D69 1.08889 -0.00002 -0.00132 -0.01087 -0.01220 1.07670 D70 -2.03362 -0.00006 -0.00096 -0.01640 -0.01738 -2.05099 D71 -3.12436 0.00005 -0.00115 -0.00887 -0.01002 -3.13438 D72 0.03631 0.00001 -0.00078 -0.01440 -0.01520 0.02111 D73 1.10715 -0.00008 -0.00066 -0.04185 -0.04248 1.06467 D74 -2.06729 0.00032 -0.00126 -0.00192 -0.00312 -2.07041 D75 -3.10404 -0.00029 -0.00045 -0.03911 -0.03958 3.13956 D76 0.00471 0.00011 -0.00104 0.00083 -0.00022 0.00449 D77 -1.02305 -0.00046 -0.00036 -0.04372 -0.04410 -1.06715 D78 2.08570 -0.00006 -0.00096 -0.00379 -0.00473 2.08096 D79 0.00442 -0.00049 0.00103 -0.03251 -0.03149 -0.02708 D80 3.13835 0.00018 0.00299 0.03874 0.04180 -3.10304 D81 3.13605 -0.00038 -0.00217 0.00318 0.00099 3.13704 D82 -0.01320 0.00029 -0.00020 0.07443 0.07428 0.06107 D83 -0.03497 0.00008 0.00015 0.01568 0.01580 -0.01917 D84 3.12205 0.00005 0.00044 0.01119 0.01160 3.13365 D85 0.01837 -0.00013 0.00059 -0.01018 -0.00956 0.00881 D86 3.13337 0.00021 0.00010 0.02220 0.02230 -3.12752 Item Value Threshold Converged? Maximum Force 0.003622 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.084827 0.001800 NO RMS Displacement 0.014743 0.001200 NO Predicted change in Energy=-1.884393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027593 -0.833935 1.270564 2 6 0 1.073922 -1.219584 -0.214776 3 6 0 0.899324 1.342033 0.034954 4 6 0 0.907666 0.678271 1.416638 5 1 0 0.157708 -1.342602 1.759537 6 1 0 1.959581 -1.199355 1.770846 7 1 0 -0.036263 0.944012 1.960104 8 1 0 1.765428 1.079453 2.011815 9 6 0 -0.208952 -0.724197 -0.892573 10 1 0 -0.214055 -1.037705 -1.969449 11 6 0 -0.308768 0.816056 -0.755415 12 1 0 -0.347136 1.315072 -1.758614 13 1 0 0.849434 2.455845 0.125628 14 1 0 1.174957 -2.326613 -0.339675 15 6 0 2.129666 0.875256 -0.692346 16 1 0 2.847659 1.612755 -1.063031 17 6 0 2.211435 -0.459414 -0.839539 18 1 0 3.034047 -1.010255 -1.304843 19 6 0 -1.467257 -1.235084 -0.229900 20 6 0 -1.624379 1.037066 -0.046749 21 8 0 -1.915800 -2.352723 -0.036430 22 8 0 -2.216276 2.037310 0.323434 23 8 0 -2.258696 -0.177932 0.229222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535287 0.000000 3 C 2.505598 2.579677 0.000000 4 C 1.523971 2.508188 1.532874 0.000000 5 H 1.120060 2.180021 3.275888 2.182645 0.000000 6 H 1.119113 2.174280 3.255167 2.181161 1.807593 7 H 2.183656 3.262478 2.177142 1.121149 2.303575 8 H 2.180575 3.274364 2.174181 1.118454 2.918005 9 C 2.494042 1.533161 2.521486 2.923390 2.747826 10 H 3.475758 2.184226 3.304602 3.958335 3.759854 11 C 2.934779 2.519515 1.536497 2.493294 3.346997 12 H 3.960307 3.290490 2.184325 3.473078 4.437959 13 H 3.487875 3.697978 1.118609 2.197696 4.192414 14 H 2.200608 1.118625 3.698011 3.490760 2.531751 15 C 2.826467 2.393955 1.503525 2.445384 3.849576 16 H 3.839869 3.447872 2.252746 3.284142 4.892530 17 C 2.448322 1.504035 2.394073 2.843321 3.428266 18 H 3.269506 2.252588 3.447514 3.844356 4.215946 19 C 2.938808 2.541272 3.508901 3.465873 2.570979 20 C 3.502701 3.521581 2.543376 2.946437 3.478696 21 O 3.560690 3.202226 4.645562 4.389794 2.923231 22 O 4.434387 4.660733 3.205245 3.577862 4.372870 23 O 3.509192 3.519733 3.510146 3.488393 3.088257 6 7 8 9 10 6 H 0.000000 7 H 2.934831 0.000000 8 H 2.299723 1.807515 0.000000 9 C 3.467291 3.309155 3.948012 0.000000 10 H 4.329045 4.404565 4.924548 1.121595 0.000000 11 C 3.948326 2.732156 3.468318 1.549567 2.217945 12 H 4.909213 3.750092 4.328346 2.219852 2.365951 13 H 4.159285 2.536808 2.508226 3.502796 4.210136 14 H 2.518064 4.177682 4.180843 2.188295 2.499360 15 C 3.224942 3.425123 2.736211 2.840330 3.283814 16 H 4.089926 4.231260 3.303075 3.851398 4.149774 17 C 2.724894 3.854835 3.270665 2.435405 2.737539 18 H 3.263449 4.889360 4.120254 3.281590 3.315512 19 C 3.968309 3.404750 4.564277 1.511116 2.153022 20 C 4.598913 2.560904 3.966141 2.412655 3.160769 21 O 4.428891 4.288038 5.433836 2.509663 2.891673 22 O 5.478027 2.937081 4.429682 3.624079 4.326883 23 O 4.605840 3.032147 4.577360 2.399642 3.123127 11 12 13 14 15 11 C 0.000000 12 H 1.121114 0.000000 13 H 2.192390 2.506693 0.000000 14 H 3.500093 4.194285 4.816053 0.000000 15 C 2.439967 2.732199 2.192336 3.359733 0.000000 16 H 3.269921 3.283163 2.473179 4.340483 1.093995 17 C 2.825832 3.246504 3.359364 2.193304 1.345249 18 H 3.848596 4.128614 4.339658 2.473977 2.179038 19 C 2.413595 3.177253 4.372232 2.860906 4.195860 20 C 1.510591 2.153862 2.856991 4.385935 3.812589 21 O 3.625004 4.345037 5.549334 3.105707 5.216883 22 O 2.508777 2.889678 3.100463 5.566327 4.611875 23 O 2.399946 3.136020 4.075289 4.090287 4.606106 16 17 18 19 20 16 H 0.000000 17 C 2.179131 0.000000 18 H 2.640719 1.093903 0.000000 19 C 5.236677 3.808688 4.633334 0.000000 20 C 4.622052 4.193023 5.241685 2.284928 0.000000 21 O 6.282472 4.611255 5.283188 1.219729 3.402308 22 O 5.267444 5.214477 6.285287 3.402319 1.219781 23 O 5.563392 4.604732 5.573082 1.398120 1.398119 21 22 23 21 O 0.000000 22 O 4.414995 0.000000 23 O 2.217626 2.217650 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 -1.040018 0.776486 1.393084 2 6 0 -1.131087 1.284360 -0.052903 3 6 0 -1.110794 -1.294955 -0.014804 4 6 0 -1.011299 -0.747080 1.413354 5 1 0 -0.117075 1.189810 1.874617 6 1 0 -1.921911 1.155607 1.968363 7 1 0 -0.062015 -1.113086 1.884389 8 1 0 -1.864267 -1.142836 2.018962 9 6 0 0.083833 0.769188 -0.833383 10 1 0 0.058566 1.168788 -1.881074 11 6 0 0.090274 -0.780331 -0.823148 12 1 0 0.049138 -1.197075 -1.863114 13 1 0 -1.128754 -2.413420 -0.014714 14 1 0 -1.166154 2.401976 -0.084936 15 6 0 -2.341227 -0.696567 -0.638143 16 1 0 -3.121988 -1.356413 -1.027812 17 6 0 -2.343432 0.648162 -0.675473 18 1 0 -3.149696 1.284044 -1.052587 19 6 0 1.402261 1.146976 -0.198958 20 6 0 1.420706 -1.137873 -0.203470 21 8 0 1.930662 2.215808 0.058198 22 8 0 1.963491 -2.199064 0.055613 23 8 0 2.144454 0.009807 0.133810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2973980 0.9046347 0.6751918 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5288290957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006058 -0.000236 0.006431 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159747550560 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9966 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 0.000061277 -0.001189367 0.000074974 2 6 0.000477958 -0.000375696 -0.000269051 3 6 -0.000065206 0.000608261 -0.000230691 4 6 -0.000826602 0.000375828 0.001500158 5 1 -0.000266330 -0.000357356 0.000095585 6 1 0.000048965 -0.000198211 0.000092114 7 1 0.000154792 0.000035052 0.000130566 8 1 0.000350637 0.000337910 0.000261236 9 6 -0.001657903 0.000507349 -0.001103762 10 1 0.000019736 0.000144140 0.000238338 11 6 -0.000298047 0.000153746 -0.001061274 12 1 -0.000034149 -0.000321132 -0.000018429 13 1 -0.000046537 -0.000250291 0.000021246 14 1 0.000197270 0.000240756 0.000369098 15 6 -0.000908607 -0.000852487 -0.004468244 16 1 0.000332475 -0.000806923 0.000874071 17 6 0.003171451 0.000979947 0.003722590 18 1 -0.000917035 0.000768249 -0.001208105 19 6 0.000178087 -0.000082902 0.000233532 20 6 0.001108488 0.000206717 0.002444139 21 8 -0.000098090 -0.000557592 -0.000185485 22 8 -0.000525934 0.000553441 -0.000729233 23 8 -0.000456694 0.000080559 -0.000783375 ------------------------------------------------------------------- Cartesian Forces: Max 0.004468244 RMS 0.001024092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001754899 RMS 0.000393764 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= 9.33D-06 DEPred=-1.88D-04 R=-4.95D-02 Trust test=-4.95D-02 RLast= 2.04D-01 DXMaxT set to 1.01D+00 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00285 0.00551 0.00732 0.00830 Eigenvalues --- 0.01248 0.01347 0.01840 0.01946 0.02820 Eigenvalues --- 0.03078 0.03412 0.04136 0.04393 0.04436 Eigenvalues --- 0.04923 0.05057 0.05081 0.05099 0.05497 Eigenvalues --- 0.05602 0.06488 0.07560 0.07806 0.07828 Eigenvalues --- 0.07914 0.08272 0.08750 0.09693 0.10464 Eigenvalues --- 0.12015 0.14961 0.15701 0.15986 0.19044 Eigenvalues --- 0.21250 0.23380 0.24047 0.24338 0.24995 Eigenvalues --- 0.25994 0.26276 0.26676 0.28189 0.28615 Eigenvalues --- 0.29415 0.30557 0.34130 0.35259 0.35377 Eigenvalues --- 0.35494 0.35549 0.35637 0.35661 0.35733 Eigenvalues --- 0.35742 0.35873 0.36597 0.44833 0.46908 Eigenvalues --- 0.65826 1.08499 1.10311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.27163832D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48557 0.51443 Iteration 1 RMS(Cart)= 0.02426128 RMS(Int)= 0.00042030 Iteration 2 RMS(Cart)= 0.00042686 RMS(Int)= 0.00023442 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00023442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90127 0.00035 0.00177 -0.00498 -0.00329 2.89798 R2 2.87989 0.00120 0.00540 -0.00931 -0.00402 2.87587 R3 2.11661 0.00041 -0.00026 0.00131 0.00105 2.11766 R4 2.11482 0.00015 0.00028 -0.00049 -0.00022 2.11460 R5 2.89725 0.00175 0.00210 -0.00035 0.00165 2.89890 R6 2.11389 -0.00026 -0.00075 0.00162 0.00088 2.11477 R7 2.84221 0.00093 0.00266 -0.00457 -0.00200 2.84022 R8 2.89671 0.00168 0.00322 -0.00232 0.00090 2.89762 R9 2.90356 0.00016 0.00202 -0.00660 -0.00458 2.89898 R10 2.11387 -0.00025 -0.00082 0.00181 0.00099 2.11486 R11 2.84125 0.00115 0.00242 -0.00373 -0.00100 2.84025 R12 2.11867 -0.00006 0.00020 -0.00040 -0.00019 2.11847 R13 2.11357 0.00053 -0.00003 0.00075 0.00072 2.11429 R14 2.11951 -0.00027 -0.00097 0.00211 0.00115 2.12066 R15 2.92826 -0.00023 0.00097 -0.00187 -0.00115 2.92711 R16 2.85560 0.00007 0.00052 -0.00079 -0.00028 2.85532 R17 2.11860 -0.00013 -0.00107 0.00254 0.00147 2.12007 R18 2.85460 0.00026 -0.00035 0.00107 0.00069 2.85529 R19 2.06735 -0.00062 -0.00206 0.00404 0.00198 2.06933 R20 2.54215 -0.00159 -0.00041 -0.00077 -0.00091 2.54124 R21 2.06718 -0.00056 -0.00208 0.00415 0.00208 2.06925 R22 2.30495 0.00052 -0.00027 0.00093 0.00066 2.30561 R23 2.64206 0.00051 0.00093 -0.00136 -0.00034 2.64172 R24 2.30505 0.00049 -0.00033 0.00104 0.00072 2.30577 R25 2.64206 0.00044 0.00081 -0.00133 -0.00045 2.64161 A1 1.92235 -0.00015 -0.00226 0.00221 -0.00035 1.92200 A2 1.90892 0.00003 0.00209 -0.00394 -0.00180 1.90712 A3 1.90217 -0.00008 -0.00233 0.00480 0.00260 1.90477 A4 1.92589 0.00021 0.00327 -0.00546 -0.00211 1.92377 A5 1.92484 0.00006 0.00070 -0.00111 -0.00031 1.92452 A6 1.87899 -0.00008 -0.00150 0.00360 0.00206 1.88105 A7 1.89789 0.00008 0.00027 -0.00118 -0.00092 1.89698 A8 1.93835 -0.00041 -0.00141 0.00310 0.00170 1.94005 A9 1.87312 0.00024 -0.00222 0.00000 -0.00226 1.87086 A10 1.92408 0.00020 0.00041 -0.00119 -0.00074 1.92334 A11 1.86073 -0.00011 0.00276 0.00033 0.00303 1.86376 A12 1.96654 0.00001 0.00029 -0.00117 -0.00082 1.96572 A13 1.89622 0.00018 -0.00138 0.00358 0.00207 1.89829 A14 1.93728 -0.00009 -0.00135 0.00303 0.00170 1.93898 A15 1.87249 0.00024 0.00720 -0.01064 -0.00334 1.86915 A16 1.92568 -0.00018 0.00057 -0.00181 -0.00120 1.92448 A17 1.86325 -0.00020 -0.00506 0.00605 0.00105 1.86429 A18 1.96582 0.00006 -0.00003 -0.00013 -0.00026 1.96556 A19 1.92166 -0.00049 0.00030 0.00110 0.00118 1.92284 A20 1.92614 0.00028 0.00016 -0.00164 -0.00149 1.92466 A21 1.92472 0.00010 0.00216 -0.00381 -0.00151 1.92321 A22 1.90679 0.00012 -0.00189 0.00321 0.00142 1.90822 A23 1.90552 0.00015 0.00145 -0.00313 -0.00164 1.90388 A24 1.87834 -0.00015 -0.00227 0.00436 0.00205 1.88040 A25 1.91554 0.00015 0.00037 -0.00037 0.00007 1.91561 A26 1.91340 -0.00022 0.00172 -0.00199 -0.00047 1.91293 A27 1.97540 0.00008 -0.00030 0.00022 0.00004 1.97544 A28 1.94178 -0.00013 -0.00037 0.00008 -0.00021 1.94156 A29 1.89944 -0.00010 -0.00158 0.00290 0.00130 1.90073 A30 1.81687 0.00021 0.00009 -0.00082 -0.00076 1.81611 A31 1.91256 0.00012 -0.00185 0.00229 0.00030 1.91286 A32 1.91222 0.00004 -0.00180 0.00406 0.00226 1.91448 A33 1.97509 -0.00019 0.00018 0.00078 0.00116 1.97625 A34 1.94489 -0.00026 0.00075 -0.00332 -0.00245 1.94244 A35 1.81631 0.00021 0.00103 -0.00104 -0.00015 1.81616 A36 1.90166 0.00008 0.00187 -0.00321 -0.00136 1.90030 A37 2.08481 0.00038 0.00047 0.00034 -0.00101 2.08379 A38 1.99400 0.00018 0.00015 -0.00019 -0.00078 1.99322 A39 2.20417 -0.00055 -0.00054 0.00153 -0.00084 2.20332 A40 1.99328 0.00017 0.00013 0.00056 0.00072 1.99399 A41 2.08395 0.00044 0.00121 -0.00060 0.00010 2.08405 A42 2.20414 -0.00055 -0.00042 0.00191 0.00098 2.20513 A43 2.32617 -0.00014 0.00011 -0.00059 -0.00042 2.32576 A44 1.93879 -0.00026 -0.00156 0.00351 0.00183 1.94062 A45 2.01815 0.00039 0.00141 -0.00293 -0.00145 2.01670 A46 2.32535 -0.00006 -0.00022 0.00070 0.00055 2.32590 A47 1.93970 -0.00032 -0.00168 0.00264 0.00080 1.94050 A48 2.01812 0.00038 0.00170 -0.00329 -0.00153 2.01659 A49 1.91288 0.00016 0.00187 -0.00370 -0.00190 1.91097 D1 -1.03389 -0.00012 0.00561 -0.02914 -0.02346 -1.05736 D2 3.12913 -0.00018 0.00582 -0.02884 -0.02301 3.10613 D3 0.97262 -0.00008 0.00782 -0.02934 -0.02155 0.95107 D4 1.08554 0.00007 0.00957 -0.03705 -0.02746 1.05808 D5 -1.03462 0.00002 0.00978 -0.03675 -0.02701 -1.06162 D6 3.09205 0.00011 0.01178 -0.03726 -0.02555 3.06650 D7 3.13548 -0.00006 0.00762 -0.03220 -0.02451 3.11097 D8 1.01532 -0.00011 0.00782 -0.03190 -0.02406 0.99126 D9 -1.14119 -0.00002 0.00982 -0.03240 -0.02260 -1.16379 D10 -0.01979 0.00014 -0.00889 0.04844 0.03949 0.01969 D11 2.08656 0.00016 -0.01095 0.05209 0.04107 2.12763 D12 -2.12364 0.00021 -0.01230 0.05407 0.04174 -2.08191 D13 -2.12908 0.00006 -0.01215 0.05546 0.04332 -2.08576 D14 -0.02273 0.00008 -0.01420 0.05912 0.04491 0.02218 D15 2.05025 0.00013 -0.01555 0.06110 0.04557 2.09582 D16 2.08041 -0.00001 -0.01279 0.05512 0.04229 2.12270 D17 -2.09642 0.00001 -0.01484 0.05877 0.04388 -2.05254 D18 -0.02344 0.00005 -0.01619 0.06075 0.04455 0.02110 D19 -3.09727 0.00021 0.00562 -0.02415 -0.01859 -3.11585 D20 1.04820 0.00041 0.00470 -0.02271 -0.01806 1.03014 D21 -0.97161 0.00024 0.00365 -0.02054 -0.01684 -0.98845 D22 -0.96841 -0.00011 0.00430 -0.02182 -0.01755 -0.98596 D23 -3.10613 0.00009 0.00338 -0.02039 -0.01702 -3.12315 D24 1.15725 -0.00008 0.00233 -0.01821 -0.01580 1.14145 D25 1.17137 -0.00005 0.00664 -0.02374 -0.01707 1.15430 D26 -0.96635 0.00015 0.00573 -0.02231 -0.01655 -0.98289 D27 -2.98616 -0.00002 0.00468 -0.02013 -0.01532 -3.00148 D28 -0.98830 -0.00077 -0.01341 -0.01557 -0.02894 -1.01724 D29 2.09258 0.00020 0.02147 0.01579 0.03724 2.12982 D30 1.04286 -0.00061 -0.01283 -0.01677 -0.02960 1.01325 D31 -2.15945 0.00036 0.02206 0.01459 0.03658 -2.12287 D32 -3.12744 -0.00043 -0.01029 -0.01873 -0.02899 3.12676 D33 -0.04656 0.00054 0.02460 0.01263 0.03720 -0.00936 D34 1.05742 0.00022 0.00740 -0.03183 -0.02450 1.03292 D35 -1.06052 0.00011 0.00822 -0.03255 -0.02432 -1.08485 D36 -3.11040 0.00014 0.01120 -0.03785 -0.02667 -3.13707 D37 -3.10539 0.00006 0.00636 -0.02983 -0.02355 -3.12894 D38 1.05985 -0.00005 0.00717 -0.03055 -0.02337 1.03648 D39 -0.99003 -0.00003 0.01016 -0.03584 -0.02572 -1.01575 D40 -0.95086 0.00024 0.01029 -0.03518 -0.02503 -0.97589 D41 -3.06880 0.00012 0.01111 -0.03590 -0.02485 -3.09365 D42 1.16451 0.00015 0.01409 -0.04119 -0.02720 1.13731 D43 -1.03190 -0.00027 0.00186 -0.01832 -0.01642 -1.04832 D44 3.11239 -0.00006 0.00328 -0.01831 -0.01503 3.09736 D45 0.98649 -0.00006 0.00206 -0.01767 -0.01571 0.97078 D46 3.12382 -0.00017 0.00407 -0.02324 -0.01911 3.10471 D47 0.98493 0.00005 0.00548 -0.02323 -0.01772 0.96721 D48 -1.14097 0.00005 0.00426 -0.02259 -0.01840 -1.15937 D49 0.98238 0.00000 0.00695 -0.02583 -0.01874 0.96364 D50 -1.15651 0.00021 0.00837 -0.02582 -0.01735 -1.17387 D51 3.00077 0.00021 0.00715 -0.02517 -0.01803 2.98273 D52 -2.13935 0.00019 0.00047 0.07068 0.07109 -2.06826 D53 1.02309 -0.00052 -0.01500 -0.01079 -0.02578 0.99731 D54 2.11369 -0.00004 0.00110 0.06875 0.06981 2.18350 D55 -1.00706 -0.00074 -0.01438 -0.01272 -0.02706 -1.03412 D56 -0.00245 0.00028 0.00378 0.06703 0.07076 0.06831 D57 -3.12319 -0.00042 -0.01170 -0.01444 -0.02612 3.13388 D58 -0.01581 0.00005 -0.00532 0.03739 0.03212 0.01631 D59 2.10353 0.00002 -0.00833 0.04187 0.03355 2.13708 D60 -2.13294 0.00010 -0.00517 0.03589 0.03068 -2.10226 D61 -2.13784 0.00009 -0.00671 0.03914 0.03248 -2.10536 D62 -0.01851 0.00006 -0.00973 0.04362 0.03392 0.01541 D63 2.02821 0.00014 -0.00657 0.03764 0.03105 2.05926 D64 2.10243 0.00015 -0.00474 0.03616 0.03149 2.13392 D65 -2.06142 0.00012 -0.00775 0.04064 0.03293 -2.02849 D66 -0.01470 0.00020 -0.00459 0.03466 0.03005 0.01535 D67 -1.05796 -0.00022 0.00713 -0.03226 -0.02525 -1.08321 D68 2.09753 -0.00009 0.00980 -0.03201 -0.02238 2.07516 D69 1.07670 -0.00005 0.00627 -0.03049 -0.02419 1.05250 D70 -2.05099 0.00008 0.00894 -0.03024 -0.02132 -2.07231 D71 -3.13438 -0.00014 0.00516 -0.02945 -0.02423 3.12457 D72 0.02111 0.00000 0.00782 -0.02920 -0.02135 -0.00024 D73 1.06467 0.00036 0.02185 -0.02429 -0.00232 1.06235 D74 -2.07041 -0.00053 0.00160 -0.03361 -0.03189 -2.10230 D75 3.13956 0.00053 0.02036 -0.02177 -0.00144 3.13812 D76 0.00449 -0.00036 0.00011 -0.03109 -0.03101 -0.02653 D77 -1.06715 0.00038 0.02268 -0.02770 -0.00501 -1.07216 D78 2.08096 -0.00051 0.00244 -0.03702 -0.03458 2.04638 D79 -0.02708 0.00072 0.01620 0.02889 0.04508 0.01800 D80 -3.10304 -0.00038 -0.02150 -0.00490 -0.02647 -3.12951 D81 3.13704 -0.00006 -0.00051 -0.05911 -0.05959 3.07745 D82 0.06107 -0.00115 -0.03821 -0.09289 -0.13114 -0.07006 D83 -0.01917 -0.00023 -0.00813 0.01065 0.00250 -0.01667 D84 3.13365 -0.00012 -0.00597 0.01084 0.00481 3.13846 D85 0.00881 0.00038 0.00492 0.01375 0.01870 0.02751 D86 -3.12752 -0.00034 -0.01147 0.00621 -0.00517 -3.13269 Item Value Threshold Converged? Maximum Force 0.001755 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.113493 0.001800 NO RMS Displacement 0.024250 0.001200 NO Predicted change in Energy=-2.224222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013032 -0.820728 1.275482 2 6 0 1.072521 -1.216724 -0.204860 3 6 0 0.898427 1.345645 0.022424 4 6 0 0.926978 0.692757 1.409540 5 1 0 0.120762 -1.303178 1.751797 6 1 0 1.926868 -1.204532 1.794863 7 1 0 0.002455 0.980772 1.974386 8 1 0 1.808781 1.080820 1.978422 9 6 0 -0.204736 -0.724183 -0.897158 10 1 0 -0.192218 -1.028427 -1.977259 11 6 0 -0.316465 0.813573 -0.748497 12 1 0 -0.378715 1.316210 -1.749557 13 1 0 0.848361 2.460749 0.103041 14 1 0 1.173116 -2.325030 -0.322757 15 6 0 2.121080 0.873597 -0.713300 16 1 0 2.867567 1.605119 -1.040033 17 6 0 2.218076 -0.463372 -0.820575 18 1 0 3.028251 -1.018462 -1.304846 19 6 0 -1.468695 -1.247656 -0.255744 20 6 0 -1.622640 1.017642 -0.016891 21 8 0 -1.923042 -2.368725 -0.096488 22 8 0 -2.217795 2.009712 0.370900 23 8 0 -2.261128 -0.201850 0.226511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533547 0.000000 3 C 2.505286 2.578313 0.000000 4 C 1.521845 2.504713 1.533352 0.000000 5 H 1.120616 2.177573 3.257569 2.179652 0.000000 6 H 1.118998 2.174614 3.271487 2.178981 1.809311 7 H 2.180627 3.274621 2.178544 1.121047 2.297818 8 H 2.177895 3.253845 2.173661 1.118837 2.929883 9 C 2.492518 1.534033 2.519282 2.934169 2.730961 10 H 3.475067 2.185502 3.290053 3.960490 3.752240 11 C 2.921470 2.519311 1.534073 2.493565 3.305037 12 H 3.956554 3.302715 2.184462 3.474683 4.401153 13 H 3.488527 3.697142 1.119135 2.199753 4.173122 14 H 2.200664 1.119089 3.697088 3.488334 2.540749 15 C 2.837915 2.393206 1.502997 2.442341 3.849199 16 H 3.832185 3.447101 2.252477 3.255564 4.878263 17 C 2.444031 1.502978 2.392626 2.824354 3.423609 18 H 3.279985 2.252589 3.447723 3.835559 4.228194 19 C 2.947184 2.541914 3.522195 3.503945 2.561187 20 C 3.463611 3.505940 2.542619 2.939526 3.399105 21 O 3.591535 3.211269 4.665980 4.445605 2.954434 22 O 4.389521 4.644089 3.205192 3.564090 4.283802 23 O 3.493347 3.511305 3.524085 3.516234 3.035263 6 7 8 9 10 6 H 0.000000 7 H 2.917386 0.000000 8 H 2.295751 1.809099 0.000000 9 C 3.467195 3.345977 3.947308 0.000000 10 H 4.330178 4.437373 4.909209 1.122203 0.000000 11 C 3.946386 2.746590 3.467589 1.548959 2.217714 12 H 4.922678 3.758399 4.328784 2.218119 2.363038 13 H 4.178483 2.531368 2.518663 3.500457 4.193423 14 H 2.511567 4.192331 4.159244 2.188864 2.506531 15 C 3.263007 3.423991 2.717690 2.827743 3.250636 16 H 4.100693 4.205401 3.241448 3.858122 4.144423 17 C 2.733978 3.847900 3.222799 2.438012 2.732530 18 H 3.294824 4.889350 4.083374 3.271852 3.289932 19 C 3.966951 3.479031 4.599473 1.510970 2.154314 20 C 4.562841 2.570502 3.969876 2.412317 3.174201 21 O 4.444587 4.383513 5.489182 2.509615 2.886080 22 O 5.434819 2.925644 4.433991 3.624162 4.341324 23 O 4.583056 3.094749 4.612872 2.400877 3.133724 11 12 13 14 15 11 C 0.000000 12 H 1.121892 0.000000 13 H 2.189777 2.499561 0.000000 14 H 3.500133 4.207442 4.815646 0.000000 15 C 2.438538 2.742027 2.192094 3.358925 0.000000 16 H 3.293873 3.335452 2.473037 4.339554 1.095044 17 C 2.838957 3.282261 3.358521 2.192154 1.344768 18 H 3.853959 4.154019 4.340388 2.472478 2.180086 19 C 2.412282 3.161162 4.387453 2.853838 4.194707 20 C 1.510955 2.153746 2.864051 4.368440 3.810666 21 O 3.623979 4.323925 5.571742 3.104723 5.219966 22 O 2.509751 2.891279 3.110707 5.547019 4.614334 23 O 2.400716 3.122952 4.095559 4.074754 4.609076 16 17 18 19 20 16 H 0.000000 17 C 2.179141 0.000000 18 H 2.641803 1.095001 0.000000 19 C 5.249439 3.811354 4.623383 0.000000 20 C 4.642619 4.194092 5.237875 2.283052 0.000000 21 O 6.295368 4.615575 5.272442 1.220077 3.400597 22 O 5.292951 5.216579 6.284819 3.400629 1.220161 23 O 5.583259 4.607391 5.566816 1.397939 1.397881 21 22 23 21 O 0.000000 22 O 4.413166 0.000000 23 O 2.216750 2.216693 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 -1.014884 0.742149 1.413823 2 6 0 -1.106584 1.296860 -0.012940 3 6 0 -1.136106 -1.280874 -0.058978 4 6 0 -1.049031 -0.779082 1.387325 5 1 0 -0.065455 1.100096 1.889470 6 1 0 -1.869843 1.138605 2.017168 7 1 0 -0.127593 -1.196801 1.870242 8 1 0 -1.934040 -1.155512 1.959039 9 6 0 0.093514 0.782672 -0.818319 10 1 0 0.058628 1.200175 -1.859383 11 6 0 0.083556 -0.766174 -0.834149 12 1 0 0.059563 -1.162741 -1.883339 13 1 0 -1.175345 -2.398713 -0.095832 14 1 0 -1.119861 2.415869 -0.011155 15 6 0 -2.346609 -0.639292 -0.677084 16 1 0 -3.164987 -1.271422 -1.037345 17 6 0 -2.336836 0.704970 -0.641499 18 1 0 -3.118687 1.369936 -1.023019 19 6 0 1.423682 1.134723 -0.194025 20 6 0 1.399292 -1.148197 -0.197060 21 8 0 1.976184 2.193603 0.055176 22 8 0 1.926511 -2.219283 0.055144 23 8 0 2.147011 -0.015072 0.136126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2994648 0.9032844 0.6744406 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5129955669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.008514 0.000602 0.007807 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159699386952 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9966 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 -0.000362991 -0.002366876 0.001092861 2 6 0.000419472 -0.001559300 -0.000481027 3 6 -0.000295802 0.001690213 -0.000909675 4 6 -0.001121239 0.002016974 0.001973690 5 1 0.000071061 -0.000551236 0.000275618 6 1 0.000014344 -0.000412786 0.000104796 7 1 0.000189487 0.000335779 0.000090319 8 1 0.000091205 0.000553536 0.000286850 9 6 -0.001558273 0.000112883 -0.001541747 10 1 0.000003234 0.000121554 0.000692455 11 6 -0.000788612 0.000084411 -0.000690644 12 1 -0.000054550 -0.000262957 0.000416752 13 1 0.000064066 -0.000535140 0.000249617 14 1 0.000094195 0.000444791 0.000449622 15 6 0.004536311 -0.000369155 0.002868115 16 1 -0.001642957 -0.001043024 -0.001805672 17 6 0.000675509 0.000537349 -0.003846471 18 1 -0.000399622 0.001105379 0.000977436 19 6 -0.000250884 -0.001448614 0.000432734 20 6 -0.000893344 0.001564103 -0.000029908 21 8 0.000336084 -0.000143660 -0.000251719 22 8 0.000413979 0.000123288 -0.000107401 23 8 0.000459328 0.000002488 -0.000246602 ------------------------------------------------------------------- Cartesian Forces: Max 0.004536311 RMS 0.001151130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003210437 RMS 0.000554084 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= 4.82D-05 DEPred=-2.22D-04 R=-2.17D-01 Trust test=-2.17D-01 RLast= 3.11D-01 DXMaxT set to 5.03D-01 ITU= -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00476 0.00558 0.00730 0.00834 Eigenvalues --- 0.01258 0.01499 0.01932 0.02317 0.02819 Eigenvalues --- 0.03092 0.03410 0.04129 0.04392 0.04434 Eigenvalues --- 0.04927 0.05066 0.05077 0.05093 0.05488 Eigenvalues --- 0.05600 0.06466 0.07560 0.07797 0.07844 Eigenvalues --- 0.07917 0.08318 0.08816 0.09699 0.10461 Eigenvalues --- 0.12024 0.15174 0.15622 0.16003 0.19035 Eigenvalues --- 0.21521 0.23398 0.24065 0.24283 0.24988 Eigenvalues --- 0.25982 0.26417 0.26677 0.28186 0.28502 Eigenvalues --- 0.29386 0.30859 0.34246 0.35362 0.35463 Eigenvalues --- 0.35495 0.35557 0.35639 0.35661 0.35729 Eigenvalues --- 0.35751 0.35911 0.40527 0.46156 0.46902 Eigenvalues --- 0.64020 1.08229 1.10312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.05972462D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.33362 0.36434 0.30204 Iteration 1 RMS(Cart)= 0.01265829 RMS(Int)= 0.00021906 Iteration 2 RMS(Cart)= 0.00019553 RMS(Int)= 0.00006113 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89798 0.00179 0.00323 -0.00052 0.00273 2.90072 R2 2.87587 0.00321 0.00585 -0.00073 0.00514 2.88101 R3 2.11766 0.00030 -0.00085 0.00085 -0.00001 2.11765 R4 2.11460 0.00020 0.00031 0.00026 0.00057 2.11517 R5 2.89890 0.00144 0.00013 0.00311 0.00324 2.90215 R6 2.11477 -0.00048 -0.00102 -0.00036 -0.00139 2.11339 R7 2.84022 0.00190 0.00289 -0.00038 0.00245 2.84267 R8 2.89762 0.00187 0.00129 0.00140 0.00268 2.90030 R9 2.89898 0.00133 0.00424 -0.00033 0.00395 2.90293 R10 2.11486 -0.00052 -0.00114 -0.00032 -0.00146 2.11340 R11 2.84025 0.00200 0.00209 0.00034 0.00241 2.84266 R12 2.11847 -0.00002 0.00025 -0.00039 -0.00014 2.11833 R13 2.11429 0.00041 -0.00050 0.00110 0.00060 2.11490 R14 2.12066 -0.00070 -0.00133 -0.00019 -0.00153 2.11913 R15 2.92711 0.00065 0.00133 -0.00099 0.00049 2.92759 R16 2.85532 0.00001 0.00049 -0.00009 0.00042 2.85574 R17 2.12007 -0.00049 -0.00161 0.00028 -0.00133 2.11874 R18 2.85529 0.00006 -0.00067 0.00071 0.00006 2.85535 R19 2.06933 -0.00128 -0.00253 -0.00006 -0.00259 2.06674 R20 2.54124 -0.00075 0.00036 -0.00190 -0.00161 2.53963 R21 2.06925 -0.00129 -0.00260 0.00002 -0.00258 2.06667 R22 2.30561 -0.00003 -0.00060 0.00051 -0.00009 2.30553 R23 2.64172 0.00076 0.00078 0.00029 0.00100 2.64272 R24 2.30577 -0.00014 -0.00067 0.00051 -0.00016 2.30561 R25 2.64161 0.00082 0.00077 0.00027 0.00098 2.64259 A1 1.92200 -0.00039 -0.00109 0.00002 -0.00084 1.92117 A2 1.90712 0.00002 0.00243 -0.00134 0.00101 1.90813 A3 1.90477 0.00003 -0.00310 0.00154 -0.00162 1.90315 A4 1.92377 0.00043 0.00333 -0.00067 0.00261 1.92639 A5 1.92452 0.00019 0.00062 0.00026 0.00080 1.92532 A6 1.88105 -0.00028 -0.00225 0.00019 -0.00203 1.87902 A7 1.89698 0.00005 0.00077 -0.00087 -0.00007 1.89691 A8 1.94005 -0.00041 -0.00196 -0.00216 -0.00415 1.93590 A9 1.87086 0.00059 0.00020 0.00318 0.00340 1.87427 A10 1.92334 0.00015 0.00074 0.00187 0.00258 1.92591 A11 1.86376 -0.00038 -0.00040 -0.00121 -0.00156 1.86220 A12 1.96572 0.00002 0.00071 -0.00078 -0.00009 1.96563 A13 1.89829 0.00010 -0.00219 0.00066 -0.00149 1.89680 A14 1.93898 -0.00032 -0.00193 -0.00066 -0.00261 1.93638 A15 1.86915 0.00042 0.00645 -0.00067 0.00582 1.87497 A16 1.92448 0.00000 0.00113 -0.00006 0.00103 1.92552 A17 1.86429 -0.00025 -0.00367 0.00081 -0.00283 1.86146 A18 1.96556 0.00006 0.00015 -0.00002 0.00011 1.96567 A19 1.92284 -0.00058 -0.00061 -0.00102 -0.00141 1.92143 A20 1.92466 0.00047 0.00109 0.00056 0.00159 1.92624 A21 1.92321 0.00029 0.00227 -0.00038 0.00184 1.92505 A22 1.90822 0.00014 -0.00206 0.00177 -0.00034 1.90787 A23 1.90388 -0.00003 0.00195 -0.00163 0.00025 1.90413 A24 1.88040 -0.00028 -0.00270 0.00072 -0.00195 1.87845 A25 1.91561 -0.00006 0.00017 0.00001 0.00017 1.91579 A26 1.91293 0.00000 0.00132 -0.00159 -0.00016 1.91277 A27 1.97544 -0.00015 -0.00020 0.00071 0.00040 1.97583 A28 1.94156 -0.00011 -0.00007 -0.00031 -0.00043 1.94114 A29 1.90073 0.00000 -0.00179 0.00118 -0.00061 1.90012 A30 1.81611 0.00034 0.00056 -0.00001 0.00062 1.81673 A31 1.91286 0.00009 -0.00129 0.00052 -0.00062 1.91225 A32 1.91448 0.00008 -0.00256 0.00234 -0.00025 1.91423 A33 1.97625 -0.00015 -0.00067 0.00027 -0.00054 1.97572 A34 1.94244 -0.00023 0.00208 -0.00239 -0.00037 1.94207 A35 1.81616 0.00032 0.00070 0.00005 0.00082 1.81698 A36 1.90030 -0.00012 0.00200 -0.00104 0.00099 1.90129 A37 2.08379 0.00043 0.00095 0.00267 0.00366 2.08745 A38 1.99322 0.00021 0.00061 -0.00013 0.00061 1.99383 A39 2.20332 -0.00056 0.00025 -0.00175 -0.00147 2.20185 A40 1.99399 0.00017 -0.00040 -0.00024 -0.00045 1.99354 A41 2.08405 0.00049 0.00064 0.00243 0.00321 2.08726 A42 2.20513 -0.00065 -0.00090 -0.00218 -0.00294 2.20218 A43 2.32576 -0.00016 0.00034 -0.00059 -0.00030 2.32545 A44 1.94062 -0.00070 -0.00214 0.00034 -0.00170 1.93892 A45 2.01670 0.00085 0.00180 0.00013 0.00187 2.01857 A46 2.32590 -0.00011 -0.00049 -0.00006 -0.00057 2.32532 A47 1.94050 -0.00072 -0.00152 -0.00020 -0.00158 1.93891 A48 2.01659 0.00084 0.00202 -0.00004 0.00196 2.01855 A49 1.91097 0.00077 0.00236 -0.00057 0.00183 1.91280 D1 -1.05736 -0.00014 0.01893 -0.01048 0.00839 -1.04897 D2 3.10613 -0.00009 0.01875 -0.01087 0.00785 3.11397 D3 0.95107 -0.00025 0.01895 -0.01067 0.00829 0.95936 D4 1.05808 0.00017 0.02392 -0.01214 0.01175 1.06983 D5 -1.06162 0.00021 0.02374 -0.01254 0.01121 -1.05042 D6 3.06650 0.00006 0.02394 -0.01234 0.01165 3.07816 D7 3.11097 -0.00014 0.02081 -0.01179 0.00896 3.11992 D8 0.99126 -0.00010 0.02062 -0.01218 0.00841 0.99968 D9 -1.16379 -0.00025 0.02083 -0.01198 0.00886 -1.15493 D10 0.01969 -0.00010 -0.03153 0.01542 -0.01613 0.00356 D11 2.12763 0.00000 -0.03380 0.01733 -0.01645 2.11118 D12 -2.08191 0.00012 -0.03503 0.01834 -0.01672 -2.09862 D13 -2.08576 -0.00015 -0.03600 0.01750 -0.01854 -2.10430 D14 0.02218 -0.00005 -0.03826 0.01941 -0.01886 0.00332 D15 2.09582 0.00007 -0.03950 0.02042 -0.01912 2.07670 D16 2.12270 -0.00019 -0.03569 0.01752 -0.01817 2.10453 D17 -2.05254 -0.00010 -0.03795 0.01943 -0.01849 -2.07104 D18 0.02110 0.00003 -0.03919 0.02043 -0.01876 0.00235 D19 -3.11585 0.00038 0.01568 -0.00724 0.00850 -3.10735 D20 1.03014 0.00055 0.01480 -0.00583 0.00902 1.03916 D21 -0.98845 0.00023 0.01336 -0.00522 0.00811 -0.98034 D22 -0.98596 -0.00001 0.01422 -0.00929 0.00494 -0.98101 D23 -3.12315 0.00017 0.01333 -0.00788 0.00546 -3.11768 D24 1.14145 -0.00016 0.01190 -0.00728 0.00455 1.14600 D25 1.15430 -0.00014 0.01528 -0.00990 0.00538 1.15968 D26 -0.98289 0.00004 0.01439 -0.00849 0.00590 -0.97699 D27 -3.00148 -0.00029 0.01296 -0.00788 0.00499 -2.99650 D28 -1.01724 0.00026 0.01141 -0.00336 0.00802 -1.00922 D29 2.12982 -0.00009 -0.01221 -0.00556 -0.01786 2.11197 D30 1.01325 0.00042 0.01220 -0.00340 0.00883 1.02208 D31 -2.12287 0.00007 -0.01143 -0.00560 -0.01704 -2.13991 D32 3.12676 0.00036 0.01328 -0.00235 0.01093 3.13769 D33 -0.00936 0.00001 -0.01034 -0.00455 -0.01494 -0.02431 D34 1.03292 0.00025 0.02067 -0.00882 0.01190 1.04482 D35 -1.08485 -0.00005 0.02103 -0.01001 0.01105 -1.07380 D36 -3.13707 0.00023 0.02435 -0.01096 0.01345 -3.12362 D37 -3.12894 0.00012 0.01942 -0.00887 0.01056 -3.11839 D38 1.03648 -0.00018 0.01979 -0.01006 0.00970 1.04618 D39 -1.01575 0.00010 0.02310 -0.01101 0.01210 -1.00364 D40 -0.97589 0.00027 0.02272 -0.00975 0.01293 -0.96296 D41 -3.09365 -0.00003 0.02308 -0.01094 0.01208 -3.08157 D42 1.13731 0.00025 0.02640 -0.01189 0.01448 1.15179 D43 -1.04832 -0.00049 0.01203 -0.00739 0.00459 -1.04373 D44 3.09736 -0.00032 0.01194 -0.00627 0.00562 3.10298 D45 0.97078 -0.00012 0.01168 -0.00682 0.00489 0.97567 D46 3.10471 -0.00016 0.01512 -0.00696 0.00813 3.11285 D47 0.96721 0.00001 0.01503 -0.00584 0.00916 0.97637 D48 -1.15937 0.00020 0.01476 -0.00639 0.00843 -1.15094 D49 0.96364 -0.00007 0.01657 -0.00742 0.00917 0.97281 D50 -1.17387 0.00010 0.01648 -0.00630 0.01020 -1.16367 D51 2.98273 0.00029 0.01621 -0.00685 0.00947 2.99221 D52 -2.06826 -0.00060 -0.04710 -0.01456 -0.06168 -2.12994 D53 0.99731 0.00052 0.00837 -0.00411 0.00434 1.00165 D54 2.18350 -0.00080 -0.04588 -0.01540 -0.06141 2.12209 D55 -1.03412 0.00032 0.00959 -0.00495 0.00462 -1.02950 D56 0.06831 -0.00067 -0.04493 -0.01587 -0.06086 0.00745 D57 3.13388 0.00045 0.01054 -0.00541 0.00516 3.13904 D58 0.01631 -0.00011 -0.02452 0.01197 -0.01255 0.00376 D59 2.13708 -0.00009 -0.02725 0.01369 -0.01352 2.12355 D60 -2.10226 -0.00016 -0.02348 0.01135 -0.01207 -2.11433 D61 -2.10536 0.00004 -0.02559 0.01322 -0.01238 -2.11774 D62 0.01541 0.00005 -0.02831 0.01495 -0.01335 0.00206 D63 2.05926 -0.00001 -0.02454 0.01261 -0.01190 2.04736 D64 2.13392 -0.00010 -0.02376 0.01199 -0.01180 2.12211 D65 -2.02849 -0.00008 -0.02649 0.01372 -0.01278 -2.04128 D66 0.01535 -0.00015 -0.02272 0.01138 -0.01133 0.00403 D67 -1.08321 0.00010 0.02102 -0.01644 0.00466 -1.07855 D68 2.07516 0.00024 0.02067 -0.00740 0.01339 2.08854 D69 1.05250 -0.00008 0.01981 -0.01509 0.00471 1.05721 D70 -2.07231 0.00006 0.01946 -0.00605 0.01343 -2.05888 D71 3.12457 -0.00003 0.01917 -0.01489 0.00425 3.12883 D72 -0.00024 0.00011 0.01882 -0.00585 0.01297 0.01273 D73 1.06235 -0.00016 0.01438 0.00236 0.01664 1.07898 D74 -2.10230 -0.00006 0.02220 -0.01480 0.00729 -2.09501 D75 3.13812 0.00007 0.01292 0.00317 0.01613 -3.12894 D76 -0.02653 0.00018 0.02073 -0.01399 0.00678 -0.01974 D77 -1.07216 -0.00008 0.01666 -0.00006 0.01661 -1.05555 D78 2.04638 0.00002 0.02447 -0.01722 0.00726 2.05364 D79 0.01800 -0.00052 -0.02053 0.00849 -0.01202 0.00598 D80 -3.12951 -0.00013 0.00501 0.01088 0.01587 -3.11364 D81 3.07745 0.00075 0.03941 0.02001 0.05935 3.13680 D82 -0.07006 0.00114 0.06495 0.02241 0.08724 0.01718 D83 -0.01667 -0.00001 -0.00644 -0.00282 -0.00923 -0.02591 D84 3.13846 0.00011 -0.00671 0.00449 -0.00217 3.13630 D85 0.02751 -0.00010 -0.00957 0.01084 0.00124 0.02874 D86 -3.13269 -0.00003 -0.00329 -0.00300 -0.00635 -3.13904 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.075252 0.001800 NO RMS Displacement 0.012647 0.001200 NO Predicted change in Energy=-2.048350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018891 -0.829014 1.276827 2 6 0 1.075124 -1.217953 -0.207008 3 6 0 0.901330 1.343790 0.030888 4 6 0 0.919171 0.685784 1.417335 5 1 0 0.135719 -1.324331 1.756868 6 1 0 1.939836 -1.206921 1.788565 7 1 0 -0.013637 0.965508 1.972496 8 1 0 1.790559 1.079960 1.998558 9 6 0 -0.205986 -0.723003 -0.894257 10 1 0 -0.200215 -1.029225 -1.973018 11 6 0 -0.312384 0.815689 -0.748731 12 1 0 -0.364555 1.316387 -1.750551 13 1 0 0.852580 2.457717 0.117606 14 1 0 1.177277 -2.325263 -0.325961 15 6 0 2.125240 0.873782 -0.706658 16 1 0 2.845893 1.606929 -1.079854 17 6 0 2.218040 -0.461512 -0.826998 18 1 0 3.034999 -1.011588 -1.302426 19 6 0 -1.468337 -1.242080 -0.245624 20 6 0 -1.622241 1.027505 -0.025896 21 8 0 -1.922564 -2.362032 -0.078705 22 8 0 -2.221363 2.024186 0.343250 23 8 0 -2.262536 -0.190588 0.222694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534993 0.000000 3 C 2.507441 2.578629 0.000000 4 C 1.524566 2.507395 1.534772 0.000000 5 H 1.120612 2.179589 3.268644 2.183951 0.000000 6 H 1.119298 2.174893 3.267116 2.182178 1.808211 7 H 2.184120 3.271566 2.179473 1.120973 2.304813 8 H 2.181868 3.264472 2.175330 1.119157 2.928741 9 C 2.495029 1.535750 2.520650 2.931573 2.739858 10 H 3.476751 2.186526 3.295488 3.960905 3.756593 11 C 2.929202 2.520782 1.536163 2.495084 3.325433 12 H 3.960011 3.298193 2.185575 3.475790 4.418784 13 H 3.489134 3.696682 1.118360 2.198517 4.183893 14 H 2.198357 1.118355 3.696679 3.488854 2.534735 15 C 2.838615 2.393272 1.504273 2.449753 3.854718 16 H 3.850416 3.446367 2.254843 3.285836 4.897379 17 C 2.449305 1.504277 2.393494 2.835557 3.428831 18 H 3.278807 2.254692 3.446458 3.841211 4.226454 19 C 2.945299 2.543869 3.518310 3.490313 2.567049 20 C 3.481282 3.514351 2.543948 2.942526 3.435084 21 O 3.583263 3.211154 4.660419 4.427503 2.946640 22 O 4.417189 4.656294 3.211187 3.578817 4.332057 23 O 3.505217 3.518536 3.521527 3.509765 3.064423 6 7 8 9 10 6 H 0.000000 7 H 2.927343 0.000000 8 H 2.301349 1.808010 0.000000 9 C 3.469331 3.332618 3.950348 0.000000 10 H 4.331385 4.425026 4.917851 1.121396 0.000000 11 C 3.949849 2.741673 3.469842 1.549216 2.217017 12 H 4.919618 3.755974 4.330846 2.217543 2.361862 13 H 4.171786 2.533306 2.513165 3.501630 4.199744 14 H 2.510658 4.186926 4.168338 2.191714 2.507986 15 C 3.254203 3.429442 2.733626 2.831878 3.260804 16 H 4.119043 4.231451 3.296672 3.844086 4.126235 17 C 2.733898 3.854081 3.246944 2.439017 2.735620 18 H 3.285082 4.891647 4.101183 3.279308 3.304029 19 C 3.969232 3.451037 4.587878 1.511190 2.153446 20 C 4.579663 2.566129 3.968421 2.413319 3.169160 21 O 4.442872 4.350168 5.472624 2.509618 2.886396 22 O 5.463017 2.940968 4.441522 3.624944 4.332834 23 O 4.598349 3.075047 4.603864 2.400092 3.126920 11 12 13 14 15 11 C 0.000000 12 H 1.121189 0.000000 13 H 2.191789 2.504808 0.000000 14 H 3.501913 4.203369 4.814465 0.000000 15 C 2.438679 2.735816 2.192698 3.358192 0.000000 16 H 3.272677 3.292602 2.476095 4.337599 1.093673 17 C 2.835563 3.268589 3.358372 2.192668 1.343914 18 H 3.853633 4.144544 4.337686 2.475956 2.176516 19 C 2.413246 3.166842 4.382590 2.859897 4.195619 20 C 1.510987 2.153987 2.861965 4.378172 3.811913 21 O 3.624848 4.330500 5.565065 3.109903 5.220109 22 O 2.509400 2.886645 3.112554 5.560242 4.617217 23 O 2.399865 3.125220 4.090051 4.085360 4.609680 16 17 18 19 20 16 H 0.000000 17 C 2.176370 0.000000 18 H 2.634754 1.093634 0.000000 19 C 5.236924 3.812697 4.631414 0.000000 20 C 4.627178 4.196033 5.241880 2.285384 0.000000 21 O 6.284356 4.616982 5.281915 1.220032 3.403226 22 O 5.279812 5.220774 6.289158 3.403279 1.220078 23 O 5.569896 4.609861 5.573500 1.398466 1.398401 21 22 23 21 O 0.000000 22 O 4.416587 0.000000 23 O 2.218466 2.218434 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 -1.028267 0.758751 1.407203 2 6 0 -1.120795 1.290341 -0.029827 3 6 0 -1.125935 -1.288272 -0.037588 4 6 0 -1.034350 -0.765795 1.402605 5 1 0 -0.090778 1.143708 1.885421 6 1 0 -1.895504 1.148997 1.997489 7 1 0 -0.101210 -1.161079 1.881752 8 1 0 -1.906046 -1.152310 1.988493 9 6 0 0.088950 0.775666 -0.823650 10 1 0 0.058392 1.183001 -1.868003 11 6 0 0.087981 -0.773549 -0.825792 12 1 0 0.059079 -1.178860 -1.870758 13 1 0 -1.155628 -2.406082 -0.056239 14 1 0 -1.146212 2.408350 -0.041136 15 6 0 -2.343093 -0.666488 -0.665877 16 1 0 -3.131494 -1.309055 -1.067936 17 6 0 -2.342456 0.677404 -0.658078 18 1 0 -3.136753 1.325534 -1.038940 19 6 0 1.413376 1.141892 -0.194785 20 6 0 1.409146 -1.143487 -0.192744 21 8 0 1.955772 2.206683 0.051190 22 8 0 1.948838 -2.209898 0.052388 23 8 0 2.147742 -0.001908 0.134054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2968960 0.9022974 0.6739096 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3345678482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004024 -0.000027 -0.003956 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159891629035 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9966 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 -0.000004201 -0.000556920 0.000092095 2 6 0.000150651 -0.000305496 0.000035406 3 6 -0.000172240 0.000238642 -0.000403334 4 6 -0.000351553 0.000503096 0.000375451 5 1 0.000028445 -0.000137613 0.000038731 6 1 -0.000100706 -0.000075425 0.000006360 7 1 0.000158373 0.000071836 -0.000041881 8 1 -0.000019411 0.000136178 -0.000011195 9 6 -0.000318324 -0.000027380 -0.000083726 10 1 0.000060490 -0.000046879 0.000274526 11 6 0.000282179 0.000049916 0.000461444 12 1 -0.000114873 -0.000029265 0.000157450 13 1 0.000018837 -0.000146375 0.000077591 14 1 -0.000031284 0.000116358 0.000049034 15 6 0.000323110 0.000473445 -0.000350552 16 1 -0.000059059 -0.000336600 0.000298520 17 6 0.000523691 -0.000342669 0.000059081 18 1 -0.000431573 0.000305076 -0.000295207 19 6 -0.000335063 -0.000399984 -0.000388333 20 6 -0.000868614 0.000579330 -0.001021442 21 8 0.000291699 0.000186739 0.000084642 22 8 0.000448510 -0.000216133 0.000269545 23 8 0.000520917 -0.000039876 0.000315795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021442 RMS 0.000310581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730018 RMS 0.000128846 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.92D-04 DEPred=-2.05D-04 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4576D-01 5.4772D-01 Trust test= 9.39D-01 RLast= 1.83D-01 DXMaxT set to 5.48D-01 ITU= 1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00541 0.00566 0.00798 0.01074 Eigenvalues --- 0.01405 0.01610 0.01933 0.02226 0.02823 Eigenvalues --- 0.03097 0.03396 0.04116 0.04397 0.04451 Eigenvalues --- 0.04929 0.05072 0.05077 0.05097 0.05490 Eigenvalues --- 0.05555 0.06463 0.07543 0.07804 0.07872 Eigenvalues --- 0.07911 0.08272 0.08738 0.09712 0.10461 Eigenvalues --- 0.12017 0.14406 0.15677 0.16001 0.19062 Eigenvalues --- 0.21539 0.23366 0.24014 0.24183 0.24980 Eigenvalues --- 0.26011 0.26352 0.26612 0.28191 0.28559 Eigenvalues --- 0.29378 0.30863 0.34621 0.35381 0.35440 Eigenvalues --- 0.35499 0.35553 0.35634 0.35664 0.35705 Eigenvalues --- 0.35751 0.35760 0.38975 0.45403 0.46907 Eigenvalues --- 0.64498 1.08692 1.10312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-9.42367279D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.46814 0.13967 0.17629 0.21590 Iteration 1 RMS(Cart)= 0.00450858 RMS(Int)= 0.00003433 Iteration 2 RMS(Cart)= 0.00002040 RMS(Int)= 0.00002905 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90072 0.00018 0.00058 0.00035 0.00094 2.90165 R2 2.88101 0.00073 0.00111 0.00174 0.00286 2.88387 R3 2.11765 0.00005 -0.00052 0.00069 0.00017 2.11782 R4 2.11517 -0.00005 -0.00010 0.00004 -0.00006 2.11510 R5 2.90215 0.00008 -0.00149 0.00272 0.00125 2.90339 R6 2.11339 -0.00012 0.00008 -0.00059 -0.00051 2.11287 R7 2.84267 0.00024 0.00059 0.00038 0.00096 2.84363 R8 2.90030 0.00025 -0.00043 0.00176 0.00133 2.90163 R9 2.90293 -0.00003 0.00054 0.00004 0.00059 2.90352 R10 2.11340 -0.00014 0.00005 -0.00059 -0.00054 2.11285 R11 2.84266 0.00023 0.00013 0.00089 0.00099 2.84366 R12 2.11833 -0.00013 0.00024 -0.00061 -0.00038 2.11796 R13 2.11490 0.00003 -0.00062 0.00086 0.00024 2.11514 R14 2.11913 -0.00025 -0.00004 -0.00070 -0.00075 2.11838 R15 2.92759 0.00022 0.00060 -0.00017 0.00049 2.92809 R16 2.85574 -0.00022 0.00011 -0.00021 -0.00010 2.85564 R17 2.11874 -0.00015 -0.00032 -0.00016 -0.00048 2.11826 R18 2.85535 -0.00013 -0.00045 0.00064 0.00020 2.85555 R19 2.06674 -0.00037 -0.00026 -0.00071 -0.00098 2.06576 R20 2.53963 0.00015 0.00104 -0.00067 0.00033 2.53996 R21 2.06667 -0.00035 -0.00031 -0.00063 -0.00094 2.06573 R22 2.30553 -0.00027 -0.00033 0.00022 -0.00010 2.30542 R23 2.64272 0.00004 0.00000 0.00034 0.00031 2.64303 R24 2.30561 -0.00032 -0.00033 0.00019 -0.00014 2.30547 R25 2.64259 0.00009 -0.00001 0.00041 0.00039 2.64298 A1 1.92117 -0.00012 -0.00037 0.00002 -0.00026 1.92091 A2 1.90813 0.00001 0.00104 -0.00148 -0.00046 1.90767 A3 1.90315 0.00002 -0.00114 0.00132 0.00015 1.90330 A4 1.92639 0.00010 0.00081 -0.00006 0.00073 1.92711 A5 1.92532 0.00007 -0.00001 0.00075 0.00072 1.92605 A6 1.87902 -0.00008 -0.00036 -0.00056 -0.00091 1.87811 A7 1.89691 -0.00003 0.00051 -0.00101 -0.00049 1.89642 A8 1.93590 -0.00005 0.00095 -0.00192 -0.00098 1.93492 A9 1.87427 0.00017 -0.00186 0.00429 0.00245 1.87671 A10 1.92591 0.00002 -0.00091 0.00140 0.00048 1.92640 A11 1.86220 -0.00011 0.00080 -0.00226 -0.00145 1.86075 A12 1.96563 0.00001 0.00049 -0.00048 0.00000 1.96563 A13 1.89680 -0.00003 -0.00060 0.00043 -0.00015 1.89665 A14 1.93638 -0.00009 0.00015 -0.00113 -0.00098 1.93539 A15 1.87497 0.00009 0.00123 -0.00058 0.00066 1.87563 A16 1.92552 0.00005 0.00016 0.00023 0.00038 1.92590 A17 1.86146 -0.00002 -0.00103 0.00109 0.00006 1.86152 A18 1.96567 0.00000 0.00003 0.00004 0.00007 1.96574 A19 1.92143 -0.00005 0.00041 -0.00121 -0.00071 1.92072 A20 1.92624 0.00010 -0.00019 0.00145 0.00124 1.92749 A21 1.92505 0.00006 0.00052 0.00007 0.00056 1.92561 A22 1.90787 -0.00002 -0.00117 0.00172 0.00053 1.90840 A23 1.90413 -0.00005 0.00112 -0.00214 -0.00104 1.90309 A24 1.87845 -0.00005 -0.00072 0.00012 -0.00059 1.87786 A25 1.91579 -0.00007 0.00004 -0.00078 -0.00074 1.91504 A26 1.91277 0.00005 0.00099 -0.00140 -0.00036 1.91241 A27 1.97583 -0.00010 -0.00035 0.00023 -0.00017 1.97567 A28 1.94114 0.00001 0.00016 0.00052 0.00066 1.94180 A29 1.90012 0.00003 -0.00084 0.00114 0.00030 1.90042 A30 1.81673 0.00008 0.00001 0.00038 0.00041 1.81714 A31 1.91225 0.00001 -0.00057 0.00085 0.00033 1.91258 A32 1.91423 0.00001 -0.00150 0.00209 0.00058 1.91480 A33 1.97572 0.00002 -0.00009 0.00000 -0.00014 1.97558 A34 1.94207 0.00001 0.00147 -0.00147 -0.00001 1.94206 A35 1.81698 0.00004 0.00005 0.00011 0.00018 1.81717 A36 1.90129 -0.00008 0.00079 -0.00177 -0.00097 1.90032 A37 2.08745 0.00011 -0.00135 0.00283 0.00163 2.08909 A38 1.99383 0.00000 0.00004 -0.00022 -0.00010 1.99373 A39 2.20185 -0.00011 0.00089 -0.00260 -0.00156 2.20029 A40 1.99354 0.00003 0.00002 0.00001 0.00006 1.99360 A41 2.08726 0.00012 -0.00124 0.00294 0.00180 2.08906 A42 2.20218 -0.00015 0.00100 -0.00283 -0.00173 2.20045 A43 2.32545 -0.00006 0.00037 -0.00078 -0.00042 2.32503 A44 1.93892 -0.00016 -0.00047 -0.00030 -0.00073 1.93818 A45 2.01857 0.00022 0.00017 0.00113 0.00128 2.01985 A46 2.32532 -0.00002 0.00000 -0.00023 -0.00026 2.32506 A47 1.93891 -0.00018 -0.00018 -0.00054 -0.00069 1.93822 A48 2.01855 0.00022 0.00027 0.00105 0.00128 2.01984 A49 1.91280 0.00023 0.00056 0.00046 0.00103 1.91384 D1 -1.04897 0.00000 0.00709 -0.00567 0.00141 -1.04756 D2 3.11397 0.00004 0.00729 -0.00553 0.00175 3.11573 D3 0.95936 -0.00006 0.00732 -0.00659 0.00074 0.96010 D4 1.06983 0.00006 0.00854 -0.00668 0.00185 1.07168 D5 -1.05042 0.00009 0.00873 -0.00655 0.00219 -1.04823 D6 3.07816 0.00000 0.00877 -0.00760 0.00118 3.07933 D7 3.11992 -0.00002 0.00805 -0.00745 0.00058 3.12051 D8 0.99968 0.00001 0.00824 -0.00731 0.00093 1.00060 D9 -1.15493 -0.00008 0.00827 -0.00837 -0.00009 -1.15503 D10 0.00356 -0.00002 -0.01064 0.00711 -0.00353 0.00003 D11 2.11118 0.00000 -0.01195 0.00941 -0.00253 2.10865 D12 -2.09862 0.00004 -0.01264 0.01051 -0.00214 -2.10076 D13 -2.10430 -0.00001 -0.01223 0.00898 -0.00326 -2.10756 D14 0.00332 0.00000 -0.01354 0.01128 -0.00226 0.00106 D15 2.07670 0.00005 -0.01423 0.01238 -0.00186 2.07484 D16 2.10453 -0.00002 -0.01229 0.00924 -0.00304 2.10149 D17 -2.07104 -0.00001 -0.01360 0.01154 -0.00204 -2.07308 D18 0.00235 0.00003 -0.01429 0.01264 -0.00165 0.00070 D19 -3.10735 0.00013 0.00513 -0.00164 0.00350 -3.10385 D20 1.03916 0.00012 0.00426 -0.00088 0.00340 1.04257 D21 -0.98034 0.00005 0.00382 -0.00058 0.00323 -0.97711 D22 -0.98101 0.00006 0.00606 -0.00379 0.00228 -0.97874 D23 -3.11768 0.00005 0.00519 -0.00302 0.00218 -3.11550 D24 1.14600 -0.00002 0.00475 -0.00273 0.00201 1.14801 D25 1.15968 0.00001 0.00662 -0.00498 0.00165 1.16132 D26 -0.97699 0.00000 0.00576 -0.00421 0.00155 -0.97545 D27 -2.99650 -0.00007 0.00532 -0.00391 0.00138 -2.99512 D28 -1.00922 0.00006 0.00146 0.00489 0.00633 -1.00289 D29 2.11197 0.00015 0.00390 0.01038 0.01428 2.12625 D30 1.02208 0.00005 0.00153 0.00470 0.00623 1.02832 D31 -2.13991 0.00014 0.00397 0.01019 0.01419 -2.12573 D32 3.13769 0.00000 0.00124 0.00463 0.00586 -3.13964 D33 -0.02431 0.00009 0.00368 0.01012 0.01381 -0.01049 D34 1.04482 0.00006 0.00638 -0.00396 0.00245 1.04727 D35 -1.07380 -0.00003 0.00711 -0.00609 0.00102 -1.07278 D36 -3.12362 0.00007 0.00801 -0.00599 0.00204 -3.12159 D37 -3.11839 0.00004 0.00629 -0.00410 0.00221 -3.11618 D38 1.04618 -0.00004 0.00702 -0.00624 0.00078 1.04696 D39 -1.00364 0.00005 0.00791 -0.00613 0.00179 -1.00185 D40 -0.96296 0.00005 0.00726 -0.00514 0.00211 -0.96084 D41 -3.08157 -0.00004 0.00798 -0.00728 0.00069 -3.08089 D42 1.15179 0.00006 0.00888 -0.00718 0.00170 1.15349 D43 -1.04373 -0.00008 0.00478 -0.00297 0.00180 -1.04193 D44 3.10298 -0.00010 0.00428 -0.00304 0.00123 3.10421 D45 0.97567 -0.00001 0.00442 -0.00229 0.00215 0.97782 D46 3.11285 0.00002 0.00488 -0.00199 0.00287 3.11572 D47 0.97637 0.00000 0.00438 -0.00207 0.00230 0.97867 D48 -1.15094 0.00009 0.00452 -0.00131 0.00323 -1.14771 D49 0.97281 0.00001 0.00539 -0.00286 0.00252 0.97533 D50 -1.16367 -0.00001 0.00489 -0.00294 0.00195 -1.16172 D51 2.99221 0.00007 0.00503 -0.00218 0.00288 2.99508 D52 -2.12994 0.00005 0.00512 0.00300 0.00816 -2.12178 D53 1.00165 0.00006 0.00151 0.00380 0.00533 1.00698 D54 2.12209 0.00005 0.00574 0.00224 0.00798 2.13007 D55 -1.02950 0.00006 0.00212 0.00305 0.00516 -1.02434 D56 0.00745 0.00000 0.00621 0.00121 0.00742 0.01487 D57 3.13904 0.00002 0.00259 0.00201 0.00460 -3.13955 D58 0.00376 0.00000 -0.00815 0.00392 -0.00422 -0.00046 D59 2.12355 0.00002 -0.00946 0.00616 -0.00329 2.12027 D60 -2.11433 -0.00005 -0.00778 0.00343 -0.00433 -2.11866 D61 -2.11774 0.00004 -0.00897 0.00550 -0.00348 -2.12121 D62 0.00206 0.00007 -0.01028 0.00774 -0.00254 -0.00048 D63 2.04736 -0.00001 -0.00860 0.00501 -0.00358 2.04378 D64 2.12211 -0.00004 -0.00806 0.00369 -0.00437 2.11774 D65 -2.04128 -0.00001 -0.00937 0.00593 -0.00344 -2.04471 D66 0.00403 -0.00009 -0.00769 0.00320 -0.00448 -0.00045 D67 -1.07855 0.00019 0.01042 -0.00361 0.00684 -1.07171 D68 2.08854 0.00002 0.00577 -0.00646 -0.00064 2.08790 D69 1.05721 0.00005 0.00962 -0.00362 0.00599 1.06320 D70 -2.05888 -0.00011 0.00497 -0.00647 -0.00149 -2.06037 D71 3.12883 0.00012 0.00941 -0.00228 0.00711 3.13594 D72 0.01273 -0.00004 0.00476 -0.00512 -0.00037 0.01236 D73 1.07898 -0.00026 0.00123 -0.01300 -0.01180 1.06718 D74 -2.09501 0.00015 0.00930 -0.00154 0.00773 -2.08728 D75 -3.12894 -0.00021 0.00053 -0.01191 -0.01136 -3.14030 D76 -0.01974 0.00020 0.00860 -0.00045 0.00817 -0.01158 D77 -1.05555 -0.00022 0.00265 -0.01440 -0.01174 -1.06729 D78 2.05364 0.00019 0.01072 -0.00293 0.00779 2.06143 D79 0.00598 -0.00012 -0.00449 -0.00423 -0.00871 -0.00274 D80 -3.11364 -0.00023 -0.00709 -0.01023 -0.01731 -3.13095 D81 3.13680 -0.00011 -0.00841 -0.00333 -0.01172 3.12507 D82 0.01718 -0.00021 -0.01101 -0.00933 -0.02032 -0.00314 D83 -0.02591 0.00017 0.00052 0.00506 0.00559 -0.02031 D84 3.13630 0.00004 -0.00324 0.00278 -0.00044 3.13586 D85 0.02874 -0.00023 -0.00593 -0.00280 -0.00875 0.01999 D86 -3.13904 0.00010 0.00059 0.00644 0.00703 -3.13201 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.030743 0.001800 NO RMS Displacement 0.004509 0.001200 NO Predicted change in Energy=-2.729524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018914 -0.830423 1.277147 2 6 0 1.076016 -1.218363 -0.207431 3 6 0 0.900677 1.343735 0.031222 4 6 0 0.915193 0.685559 1.418409 5 1 0 0.137150 -1.328964 1.756646 6 1 0 1.940395 -1.206960 1.788856 7 1 0 -0.019117 0.964073 1.971245 8 1 0 1.784328 1.082122 2.001625 9 6 0 -0.206317 -0.723993 -0.894288 10 1 0 -0.201351 -1.032622 -1.971954 11 6 0 -0.311441 0.815281 -0.751252 12 1 0 -0.361131 1.314401 -1.753701 13 1 0 0.851436 2.457285 0.118786 14 1 0 1.179167 -2.325342 -0.326035 15 6 0 2.126790 0.874445 -0.704192 16 1 0 2.852304 1.605992 -1.069510 17 6 0 2.217215 -0.460657 -0.830270 18 1 0 3.027869 -1.007672 -1.318695 19 6 0 -1.467866 -1.241615 -0.243060 20 6 0 -1.623262 1.029885 -0.032596 21 8 0 -1.918793 -2.361671 -0.068460 22 8 0 -2.217137 2.027583 0.341994 23 8 0 -2.260200 -0.188349 0.224918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535489 0.000000 3 C 2.508640 2.579155 0.000000 4 C 1.526079 2.508812 1.535478 0.000000 5 H 1.120700 2.179747 3.271602 2.185877 0.000000 6 H 1.119265 2.175417 3.267466 2.184010 1.807655 7 H 2.186207 3.272456 2.180333 1.120774 2.308353 8 H 2.183702 3.267088 2.175264 1.119284 2.930280 9 C 2.495526 1.536410 2.521409 2.931415 2.740695 10 H 3.476577 2.186255 3.297613 3.961487 3.755644 11 C 2.931312 2.521208 1.536475 2.495774 3.329951 12 H 3.961165 3.297156 2.186084 3.476596 4.422464 13 H 3.489825 3.696924 1.118073 2.198203 4.186702 14 H 2.197875 1.118083 3.696933 3.489741 2.533007 15 C 2.838956 2.393897 1.504799 2.451342 3.856086 16 H 3.847628 3.446065 2.255934 3.284712 4.896242 17 C 2.452316 1.504786 2.394007 2.840005 3.431145 18 H 3.287204 2.255888 3.446206 3.849957 4.232872 19 C 2.943498 2.544238 3.516996 3.486181 2.565644 20 C 3.486727 3.517284 2.544178 2.944101 3.444503 21 O 3.575681 3.208637 4.657185 4.419035 2.936732 22 O 4.417549 4.656489 3.207022 3.573680 4.337086 23 O 3.503146 3.518266 3.517945 3.503036 3.065042 6 7 8 9 10 6 H 0.000000 7 H 2.930246 0.000000 8 H 2.304240 1.807560 0.000000 9 C 3.469999 3.331049 3.951080 0.000000 10 H 4.331416 4.423666 4.919797 1.121000 0.000000 11 C 3.951249 2.742186 3.470128 1.549476 2.217427 12 H 4.919754 3.756983 4.331214 2.217568 2.362558 13 H 4.171529 2.533604 2.511264 3.502242 4.202263 14 H 2.510579 4.187318 4.170735 2.192441 2.507191 15 C 3.253041 3.430877 2.735299 2.834525 3.265635 16 H 4.112728 4.231230 3.293461 3.848987 4.135396 17 C 2.737410 3.857398 3.253796 2.438637 2.734968 18 H 3.298361 4.898531 4.115600 3.274227 3.294729 19 C 3.968139 3.444863 4.584227 1.511137 2.153326 20 C 4.584846 2.567682 3.968936 2.413780 3.168103 21 O 4.435799 4.339324 5.464253 2.509293 2.887779 22 O 5.462668 2.935438 4.433959 3.625322 4.333891 23 O 4.596571 3.065972 4.596628 2.399577 3.126964 11 12 13 14 15 11 C 0.000000 12 H 1.120933 0.000000 13 H 2.192128 2.506533 0.000000 14 H 3.502319 4.202199 4.814436 0.000000 15 C 2.439403 2.735832 2.192990 3.358516 0.000000 16 H 3.276552 3.298379 2.477946 4.336765 1.093155 17 C 2.833436 3.263651 3.358638 2.192907 1.344087 18 H 3.846575 4.131171 4.336951 2.477767 2.175298 19 C 2.413794 3.168614 4.380863 2.861492 4.196654 20 C 1.511092 2.153167 2.860860 4.381468 3.812885 21 O 3.625302 4.333573 5.561616 3.108862 5.219516 22 O 2.509291 2.888827 3.106542 5.561394 4.614535 23 O 2.399551 3.127243 4.085698 4.086507 4.608520 16 17 18 19 20 16 H 0.000000 17 C 2.175228 0.000000 18 H 2.631379 1.093135 0.000000 19 C 5.239824 3.812418 4.628537 0.000000 20 C 4.630095 4.196101 5.238198 2.286516 0.000000 21 O 6.285524 4.615275 5.278813 1.219977 3.404596 22 O 5.279139 5.218143 6.283371 3.404608 1.220003 23 O 5.570718 4.608125 5.569354 1.398630 1.398605 21 22 23 21 O 0.000000 22 O 4.418488 0.000000 23 O 2.219450 2.219441 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 -1.026780 0.762720 1.406585 2 6 0 -1.122581 1.289970 -0.032358 3 6 0 -1.123187 -1.289185 -0.033437 4 6 0 -1.027164 -0.763359 1.406000 5 1 0 -0.090371 1.153230 1.882620 6 1 0 -1.894413 1.152019 1.996850 7 1 0 -0.091525 -1.155123 1.882692 8 1 0 -1.895561 -1.152220 1.995466 9 6 0 0.088109 0.775296 -0.826017 10 1 0 0.056880 1.182383 -1.870022 11 6 0 0.087512 -0.774180 -0.826996 12 1 0 0.055470 -1.180175 -1.871330 13 1 0 -1.151049 -2.406809 -0.048587 14 1 0 -1.150312 2.407627 -0.045887 15 6 0 -2.343953 -0.671047 -0.659581 16 1 0 -3.136448 -1.314279 -1.050978 17 6 0 -2.342773 0.673040 -0.660775 18 1 0 -3.132797 1.317093 -1.055746 19 6 0 1.412057 1.142897 -0.197075 20 6 0 1.411412 -1.143619 -0.199143 21 8 0 1.950571 2.208501 0.053591 22 8 0 1.947573 -2.209985 0.053445 23 8 0 2.146133 -0.000883 0.133177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955638 0.9031424 0.6743357 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3337488917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000681 -0.000427 -0.000456 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159905164865 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9966 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 0.000029006 0.000415931 -0.000313448 2 6 -0.000032885 0.000297073 -0.000102448 3 6 0.000069893 -0.000319034 0.000032049 4 6 0.000102768 -0.000326833 -0.000279834 5 1 0.000039252 0.000049126 -0.000013742 6 1 -0.000078009 0.000088315 -0.000045192 7 1 0.000072975 -0.000071589 -0.000111752 8 1 -0.000067846 -0.000057182 -0.000048724 9 6 0.000009916 0.000051538 0.000125507 10 1 0.000042979 -0.000025917 0.000043611 11 6 0.000055788 -0.000053613 0.000017948 12 1 0.000056895 0.000008685 -0.000011487 13 1 -0.000007402 0.000008368 0.000010942 14 1 -0.000029418 -0.000007975 -0.000026306 15 6 -0.000329891 -0.000029565 0.000143614 16 1 -0.000114553 0.000047998 -0.000042188 17 6 -0.000239778 -0.000038416 0.000391059 18 1 -0.000028697 -0.000053606 0.000058858 19 6 0.000142305 0.000081039 0.000131922 20 6 0.000362942 -0.000067778 0.000622930 21 8 0.000019635 0.000308981 -0.000041615 22 8 -0.000012647 -0.000313341 -0.000293515 23 8 -0.000063228 0.000007795 -0.000248189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622930 RMS 0.000172199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553619 RMS 0.000116137 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.35D-05 DEPred=-2.73D-05 R= 4.96D-01 Trust test= 4.96D-01 RLast= 5.64D-02 DXMaxT set to 5.48D-01 ITU= 0 1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00550 0.00573 0.00797 0.01140 Eigenvalues --- 0.01353 0.01816 0.01929 0.02606 0.02833 Eigenvalues --- 0.03217 0.03384 0.04134 0.04418 0.04448 Eigenvalues --- 0.04928 0.05075 0.05093 0.05159 0.05495 Eigenvalues --- 0.05513 0.06495 0.07555 0.07791 0.07890 Eigenvalues --- 0.07920 0.08373 0.08780 0.09725 0.10463 Eigenvalues --- 0.12014 0.14508 0.15698 0.16000 0.19066 Eigenvalues --- 0.21472 0.23413 0.23829 0.24180 0.24988 Eigenvalues --- 0.25943 0.26365 0.26578 0.28192 0.28803 Eigenvalues --- 0.29364 0.31133 0.34224 0.35250 0.35388 Eigenvalues --- 0.35496 0.35561 0.35635 0.35661 0.35737 Eigenvalues --- 0.35757 0.35849 0.42473 0.46904 0.50299 Eigenvalues --- 0.66685 1.09418 1.10312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.59760133D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64070 0.27989 0.02801 0.01047 0.04093 Iteration 1 RMS(Cart)= 0.00092958 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90165 -0.00038 -0.00024 -0.00054 -0.00078 2.90087 R2 2.88387 -0.00055 -0.00080 -0.00017 -0.00097 2.88290 R3 2.11782 -0.00006 -0.00013 0.00003 -0.00010 2.11772 R4 2.11510 -0.00011 0.00001 -0.00020 -0.00019 2.11492 R5 2.90339 -0.00036 -0.00062 -0.00028 -0.00090 2.90249 R6 2.11287 0.00001 0.00019 -0.00015 0.00004 2.11291 R7 2.84363 -0.00046 -0.00023 -0.00064 -0.00087 2.84277 R8 2.90163 -0.00042 -0.00048 -0.00040 -0.00088 2.90075 R9 2.90352 -0.00038 -0.00013 -0.00076 -0.00089 2.90263 R10 2.11285 0.00001 0.00020 -0.00016 0.00004 2.11289 R11 2.84366 -0.00047 -0.00030 -0.00064 -0.00095 2.84270 R12 2.11796 -0.00013 0.00017 -0.00039 -0.00021 2.11774 R13 2.11514 -0.00010 -0.00017 -0.00002 -0.00019 2.11495 R14 2.11838 -0.00003 0.00025 -0.00034 -0.00009 2.11829 R15 2.92809 -0.00027 -0.00008 -0.00023 -0.00030 2.92779 R16 2.85564 -0.00019 0.00006 -0.00060 -0.00053 2.85510 R17 2.11826 0.00001 0.00012 -0.00012 0.00000 2.11825 R18 2.85555 -0.00016 -0.00014 -0.00035 -0.00049 2.85506 R19 2.06576 -0.00003 0.00029 -0.00042 -0.00013 2.06563 R20 2.53996 -0.00008 0.00002 -0.00014 -0.00013 2.53983 R21 2.06573 -0.00002 0.00027 -0.00039 -0.00012 2.06561 R22 2.30542 -0.00030 -0.00001 -0.00020 -0.00022 2.30521 R23 2.64303 -0.00025 -0.00010 -0.00025 -0.00035 2.64268 R24 2.30547 -0.00034 0.00000 -0.00024 -0.00024 2.30523 R25 2.64298 -0.00024 -0.00013 -0.00019 -0.00032 2.64266 A1 1.92091 0.00008 0.00000 0.00013 0.00014 1.92105 A2 1.90767 -0.00002 0.00034 -0.00014 0.00020 1.90787 A3 1.90330 0.00000 -0.00025 0.00018 -0.00007 1.90323 A4 1.92711 -0.00004 -0.00010 0.00016 0.00005 1.92717 A5 1.92605 -0.00005 -0.00025 -0.00002 -0.00027 1.92577 A6 1.87811 0.00002 0.00026 -0.00032 -0.00005 1.87806 A7 1.89642 -0.00002 0.00025 -0.00032 -0.00007 1.89635 A8 1.93492 0.00005 0.00048 -0.00011 0.00037 1.93530 A9 1.87671 -0.00009 -0.00121 0.00040 -0.00081 1.87590 A10 1.92640 -0.00001 -0.00031 0.00012 -0.00019 1.92620 A11 1.86075 0.00006 0.00071 -0.00034 0.00038 1.86112 A12 1.96563 0.00002 0.00007 0.00022 0.00029 1.96593 A13 1.89665 -0.00002 -0.00004 -0.00030 -0.00034 1.89630 A14 1.93539 0.00004 0.00037 -0.00033 0.00004 1.93543 A15 1.87563 -0.00003 0.00004 0.00021 0.00025 1.87588 A16 1.92590 0.00000 -0.00011 0.00024 0.00013 1.92603 A17 1.86152 0.00001 -0.00025 -0.00007 -0.00032 1.86120 A18 1.96574 0.00001 -0.00002 0.00024 0.00022 1.96596 A19 1.92072 0.00004 0.00033 -0.00004 0.00030 1.92102 A20 1.92749 -0.00005 -0.00048 0.00017 -0.00032 1.92717 A21 1.92561 -0.00001 -0.00010 0.00030 0.00020 1.92580 A22 1.90840 -0.00002 -0.00038 -0.00010 -0.00049 1.90791 A23 1.90309 0.00000 0.00055 -0.00033 0.00022 1.90331 A24 1.87786 0.00003 0.00008 0.00000 0.00008 1.87794 A25 1.91504 -0.00001 0.00028 -0.00059 -0.00031 1.91473 A26 1.91241 -0.00004 0.00030 -0.00013 0.00018 1.91259 A27 1.97567 0.00003 0.00000 -0.00017 -0.00017 1.97550 A28 1.94180 0.00004 -0.00022 0.00063 0.00040 1.94220 A29 1.90042 0.00001 -0.00025 0.00024 -0.00001 1.90041 A30 1.81714 -0.00003 -0.00015 0.00009 -0.00006 1.81708 A31 1.91258 0.00004 -0.00023 0.00025 0.00003 1.91260 A32 1.91480 -0.00002 -0.00045 0.00025 -0.00020 1.91460 A33 1.97558 -0.00003 0.00005 -0.00030 -0.00026 1.97531 A34 1.94206 0.00000 0.00022 -0.00001 0.00021 1.94227 A35 1.81717 -0.00005 -0.00004 -0.00005 -0.00009 1.81708 A36 1.90032 0.00006 0.00049 -0.00016 0.00033 1.90065 A37 2.08909 -0.00008 -0.00079 0.00026 -0.00050 2.08859 A38 1.99373 -0.00002 0.00004 0.00001 0.00006 1.99379 A39 2.20029 0.00010 0.00068 -0.00025 0.00045 2.20074 A40 1.99360 0.00000 -0.00001 0.00015 0.00015 1.99375 A41 2.08906 -0.00007 -0.00081 0.00032 -0.00048 2.08858 A42 2.20045 0.00007 0.00077 -0.00045 0.00034 2.20079 A43 2.32503 0.00005 0.00021 -0.00001 0.00020 2.32523 A44 1.93818 0.00010 0.00018 -0.00001 0.00018 1.93837 A45 2.01985 -0.00015 -0.00042 0.00003 -0.00039 2.01945 A46 2.32506 0.00005 0.00009 0.00004 0.00014 2.32520 A47 1.93822 0.00009 0.00020 -0.00004 0.00017 1.93839 A48 2.01984 -0.00014 -0.00040 -0.00001 -0.00040 2.01943 A49 1.91384 -0.00011 -0.00027 0.00001 -0.00026 1.91357 D1 -1.04756 0.00001 0.00048 -0.00011 0.00036 -1.04720 D2 3.11573 0.00001 0.00039 0.00001 0.00040 3.11613 D3 0.96010 0.00001 0.00081 -0.00046 0.00035 0.96044 D4 1.07168 -0.00001 0.00058 0.00007 0.00065 1.07232 D5 -1.04823 -0.00001 0.00049 0.00020 0.00069 -1.04754 D6 3.07933 0.00000 0.00090 -0.00027 0.00063 3.07996 D7 3.12051 0.00002 0.00094 -0.00029 0.00065 3.12116 D8 1.00060 0.00002 0.00086 -0.00016 0.00070 1.00130 D9 -1.15503 0.00002 0.00127 -0.00063 0.00064 -1.15439 D10 0.00003 0.00000 -0.00019 0.00001 -0.00018 -0.00015 D11 2.10865 -0.00002 -0.00077 -0.00003 -0.00080 2.10785 D12 -2.10076 -0.00002 -0.00103 0.00026 -0.00077 -2.10153 D13 -2.10756 0.00000 -0.00055 0.00000 -0.00055 -2.10811 D14 0.00106 -0.00003 -0.00113 -0.00004 -0.00117 -0.00011 D15 2.07484 -0.00002 -0.00139 0.00025 -0.00114 2.07369 D16 2.10149 0.00003 -0.00066 0.00030 -0.00035 2.10114 D17 -2.07308 0.00000 -0.00123 0.00026 -0.00097 -2.07405 D18 0.00070 0.00000 -0.00150 0.00055 -0.00094 -0.00024 D19 -3.10385 -0.00004 -0.00053 0.00040 -0.00012 -3.10397 D20 1.04257 -0.00006 -0.00064 0.00009 -0.00054 1.04203 D21 -0.97711 -0.00002 -0.00065 0.00017 -0.00048 -0.97759 D22 -0.97874 -0.00001 0.00003 0.00014 0.00018 -0.97856 D23 -3.11550 -0.00003 -0.00007 -0.00017 -0.00024 -3.11574 D24 1.14801 0.00002 -0.00008 -0.00009 -0.00018 1.14783 D25 1.16132 0.00005 0.00039 0.00027 0.00066 1.16198 D26 -0.97545 0.00002 0.00028 -0.00004 0.00024 -0.97520 D27 -2.99512 0.00007 0.00027 0.00004 0.00030 -2.99482 D28 -1.00289 -0.00002 -0.00249 0.00083 -0.00167 -1.00456 D29 2.12625 0.00002 -0.00392 0.00288 -0.00104 2.12521 D30 1.02832 -0.00006 -0.00244 0.00049 -0.00195 1.02636 D31 -2.12573 -0.00003 -0.00387 0.00254 -0.00132 -2.12705 D32 -3.13964 -0.00003 -0.00230 0.00054 -0.00176 -3.14140 D33 -0.01049 0.00001 -0.00373 0.00260 -0.00113 -0.01163 D34 1.04727 -0.00004 0.00002 0.00007 0.00010 1.04736 D35 -1.07278 0.00001 0.00066 -0.00005 0.00061 -1.07216 D36 -3.12159 -0.00002 0.00046 0.00020 0.00067 -3.12092 D37 -3.11618 -0.00003 0.00009 -0.00003 0.00005 -3.11613 D38 1.04696 0.00001 0.00072 -0.00015 0.00057 1.04753 D39 -1.00185 -0.00001 0.00053 0.00010 0.00062 -1.00123 D40 -0.96084 -0.00002 0.00032 0.00020 0.00051 -0.96033 D41 -3.08089 0.00002 0.00095 0.00008 0.00103 -3.07985 D42 1.15349 0.00000 0.00076 0.00033 0.00108 1.15457 D43 -1.04193 0.00005 -0.00002 -0.00011 -0.00013 -1.04206 D44 3.10421 0.00004 0.00015 -0.00042 -0.00028 3.10393 D45 0.97782 0.00000 -0.00019 -0.00019 -0.00037 0.97745 D46 3.11572 0.00002 -0.00037 0.00034 -0.00003 3.11569 D47 0.97867 0.00001 -0.00021 0.00003 -0.00018 0.97849 D48 -1.14771 -0.00003 -0.00054 0.00026 -0.00028 -1.14799 D49 0.97533 0.00000 -0.00012 -0.00005 -0.00017 0.97516 D50 -1.16172 -0.00001 0.00005 -0.00037 -0.00032 -1.16204 D51 2.99508 -0.00005 -0.00029 -0.00013 -0.00042 2.99467 D52 -2.12178 -0.00005 -0.00165 -0.00171 -0.00335 -2.12513 D53 1.00698 -0.00006 -0.00213 0.00016 -0.00196 1.00502 D54 2.13007 -0.00001 -0.00149 -0.00142 -0.00292 2.12716 D55 -1.02434 -0.00003 -0.00197 0.00045 -0.00153 -1.02587 D56 0.01487 -0.00002 -0.00117 -0.00182 -0.00299 0.01188 D57 -3.13955 -0.00004 -0.00165 0.00005 -0.00160 -3.14115 D58 -0.00046 0.00000 0.00044 -0.00001 0.00043 -0.00004 D59 2.12027 -0.00001 -0.00013 0.00047 0.00034 2.12060 D60 -2.11866 0.00003 0.00053 0.00024 0.00077 -2.11789 D61 -2.12121 0.00000 0.00003 0.00041 0.00043 -2.12078 D62 -0.00048 0.00000 -0.00054 0.00089 0.00034 -0.00014 D63 2.04378 0.00004 0.00011 0.00066 0.00078 2.04456 D64 2.11774 -0.00001 0.00051 -0.00023 0.00028 2.11803 D65 -2.04471 -0.00001 -0.00006 0.00025 0.00019 -2.04452 D66 -0.00045 0.00003 0.00060 0.00003 0.00063 0.00017 D67 -1.07171 -0.00006 -0.00096 0.00083 -0.00013 -1.07184 D68 2.08790 -0.00001 0.00110 -0.00005 0.00105 2.08895 D69 1.06320 -0.00005 -0.00078 0.00013 -0.00065 1.06255 D70 -2.06037 0.00000 0.00128 -0.00075 0.00053 -2.05984 D71 3.13594 -0.00001 -0.00124 0.00102 -0.00022 3.13572 D72 0.01236 0.00003 0.00082 0.00014 0.00096 0.01333 D73 1.06718 0.00012 0.00478 0.00076 0.00553 1.07271 D74 -2.08728 -0.00009 -0.00159 -0.00030 -0.00189 -2.08917 D75 -3.14030 0.00012 0.00450 0.00087 0.00537 -3.13493 D76 -0.01158 -0.00009 -0.00187 -0.00019 -0.00206 -0.01363 D77 -1.06729 0.00013 0.00496 0.00076 0.00572 -1.06157 D78 2.06143 -0.00008 -0.00140 -0.00030 -0.00170 2.05973 D79 -0.00274 0.00008 0.00306 -0.00063 0.00242 -0.00031 D80 -3.13095 0.00004 0.00461 -0.00285 0.00175 -3.12919 D81 3.12507 0.00006 0.00252 0.00138 0.00391 3.12898 D82 -0.00314 0.00002 0.00407 -0.00084 0.00324 0.00010 D83 -0.02031 -0.00009 -0.00205 -0.00027 -0.00232 -0.02263 D84 3.13586 -0.00006 -0.00039 -0.00098 -0.00136 3.13449 D85 0.01999 0.00011 0.00248 0.00028 0.00276 0.02275 D86 -3.13201 -0.00006 -0.00267 -0.00057 -0.00324 -3.13525 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.005111 0.001800 NO RMS Displacement 0.000930 0.001200 YES Predicted change in Energy=-4.476631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018988 -0.830374 1.276684 2 6 0 1.075817 -1.218333 -0.207470 3 6 0 0.900980 1.343592 0.031490 4 6 0 0.915442 0.685097 1.418008 5 1 0 0.137524 -1.328925 1.756598 6 1 0 1.940608 -1.206674 1.788103 7 1 0 -0.019166 0.963316 1.970261 8 1 0 1.784126 1.081632 2.001720 9 6 0 -0.205981 -0.723575 -0.893981 10 1 0 -0.200910 -1.032277 -1.971576 11 6 0 -0.311032 0.815503 -0.750472 12 1 0 -0.360987 1.315135 -1.752650 13 1 0 0.851892 2.457140 0.119431 14 1 0 1.178444 -2.325347 -0.326425 15 6 0 2.126156 0.874263 -0.704428 16 1 0 2.849918 1.606205 -1.072215 17 6 0 2.217185 -0.460857 -0.829168 18 1 0 3.028186 -1.008307 -1.316391 19 6 0 -1.467292 -1.241177 -0.242933 20 6 0 -1.622154 1.029713 -0.030971 21 8 0 -1.918546 -2.361034 -0.068697 22 8 0 -2.218200 2.027249 0.340167 23 8 0 -2.260159 -0.188234 0.224316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535074 0.000000 3 C 2.508100 2.578979 0.000000 4 C 1.525565 2.508176 1.535011 0.000000 5 H 1.120647 2.179492 3.271271 2.185426 0.000000 6 H 1.119166 2.174927 3.266553 2.183284 1.807498 7 H 2.185438 3.271252 2.179475 1.120661 2.307504 8 H 2.183319 3.266812 2.174943 1.119183 2.929534 9 C 2.494742 1.535932 2.520920 2.930399 2.740440 10 H 3.475645 2.185571 3.297149 3.960416 3.755239 11 C 2.930397 2.520851 1.536006 2.494704 3.329440 12 H 3.960354 3.297036 2.185526 3.475527 4.422034 13 H 3.489255 3.696770 1.118093 2.197835 4.186278 14 H 2.197801 1.118106 3.696783 3.489268 2.532855 15 C 2.838382 2.393562 1.504295 2.450785 3.855560 16 H 3.847927 3.445756 2.255103 3.285095 4.896351 17 C 2.450883 1.504327 2.393568 2.838582 3.429973 18 H 3.285205 2.255119 3.445754 3.848148 4.231074 19 C 2.942717 2.543459 3.516398 3.485209 2.565396 20 C 3.485042 3.516235 2.543349 2.942396 3.443115 21 O 3.575203 3.207995 4.656611 4.418223 2.936728 22 O 4.418423 4.656636 3.208107 3.575308 4.338158 23 O 3.503231 3.517994 3.518021 3.503149 3.065607 6 7 8 9 10 6 H 0.000000 7 H 2.929633 0.000000 8 H 2.303576 1.807443 0.000000 9 C 3.469121 3.329321 3.950238 0.000000 10 H 4.330323 4.421934 4.918949 1.120952 0.000000 11 C 3.950119 2.740332 3.469160 1.549320 2.217546 12 H 4.918718 3.755087 4.330280 2.217584 2.363027 13 H 4.170527 2.532947 2.510796 3.501863 4.201991 14 H 2.510687 4.186209 4.170685 2.191900 2.506226 15 C 3.252297 3.429912 2.735548 2.833351 3.264321 16 H 4.113459 4.231029 3.295477 3.846837 4.132551 17 C 2.735479 3.855689 3.252805 2.438228 2.734739 18 H 3.295460 4.896502 4.114048 3.274040 3.294981 19 C 3.967377 3.443122 4.583190 1.510855 2.153038 20 C 4.582982 2.564937 3.967023 2.413370 3.168231 21 O 4.435462 4.337776 5.463365 2.509033 2.887355 22 O 5.463557 2.936819 4.435489 3.624801 4.332934 23 O 4.596639 3.065361 4.596516 2.399339 3.126477 11 12 13 14 15 11 C 0.000000 12 H 1.120932 0.000000 13 H 2.191824 2.505980 0.000000 14 H 3.501898 4.202032 4.814312 0.000000 15 C 2.438331 2.734779 2.192713 3.358355 0.000000 16 H 3.274191 3.295090 2.477139 4.336718 1.093086 17 C 2.833226 3.264037 3.358358 2.192728 1.344021 18 H 3.846677 4.132214 4.336723 2.477129 2.175368 19 C 2.413394 3.168263 4.380351 2.860475 4.195347 20 C 1.510831 2.153181 2.860257 4.380305 3.811500 21 O 3.624818 4.333118 5.561072 3.107901 5.218325 22 O 2.509006 2.887253 3.107892 5.561172 4.614540 23 O 2.399332 3.126558 4.085813 4.085898 4.607735 16 17 18 19 20 16 H 0.000000 17 C 2.175354 0.000000 18 H 2.631933 1.093074 0.000000 19 C 5.237709 3.811554 4.627728 0.000000 20 C 4.627738 4.195169 5.237508 2.286013 0.000000 21 O 6.283652 4.614462 5.277951 1.219864 3.403886 22 O 5.278060 5.218300 6.283578 3.403892 1.219874 23 O 5.569011 4.607685 5.568922 1.398446 1.398434 21 22 23 21 O 0.000000 22 O 4.417464 0.000000 23 O 2.218923 2.218907 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 -1.027395 0.762794 1.405707 2 6 0 -1.122835 1.289492 -0.033019 3 6 0 -1.122880 -1.289487 -0.032900 4 6 0 -1.027300 -0.762771 1.405743 5 1 0 -0.091515 1.153829 1.882225 6 1 0 -1.895467 1.151740 1.995373 7 1 0 -0.091305 -1.153675 1.882176 8 1 0 -1.895182 -1.151835 1.995641 9 6 0 0.087669 0.774661 -0.825936 10 1 0 0.056383 1.181464 -1.869998 11 6 0 0.087657 -0.774659 -0.825911 12 1 0 0.056221 -1.181563 -1.869908 13 1 0 -1.150425 -2.407147 -0.047304 14 1 0 -1.150504 2.407165 -0.047294 15 6 0 -2.342858 -0.672022 -0.660031 16 1 0 -3.133413 -1.315984 -1.053951 17 6 0 -2.342759 0.671999 -0.660304 18 1 0 -3.133224 1.315949 -1.054389 19 6 0 1.411100 1.143014 -0.197026 20 6 0 1.410954 -1.142999 -0.196768 21 8 0 1.949433 2.208732 0.052995 22 8 0 1.949513 -2.208733 0.052745 23 8 0 2.146094 -0.000009 0.133022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962056 0.9033808 0.6744864 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3910366712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000143 0.000044 -0.000206 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159909208353 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9966 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 0.000030229 0.000098534 0.000030100 2 6 0.000051809 -0.000002704 0.000027415 3 6 0.000025974 0.000000407 0.000002654 4 6 0.000041268 -0.000102642 0.000057798 5 1 -0.000006130 0.000010476 0.000018198 6 1 -0.000002840 0.000017095 0.000016263 7 1 -0.000003115 -0.000017849 0.000011532 8 1 -0.000001807 -0.000025802 0.000002263 9 6 -0.000071319 0.000024361 -0.000098198 10 1 0.000012034 0.000002803 -0.000030913 11 6 0.000004928 -0.000015428 -0.000034090 12 1 -0.000009260 0.000004029 -0.000034883 13 1 0.000002397 0.000036453 0.000007708 14 1 -0.000002947 -0.000026630 -0.000008217 15 6 0.000036669 0.000044948 -0.000042582 16 1 0.000025053 0.000035566 0.000001340 17 6 0.000045735 -0.000038407 0.000017544 18 1 0.000032584 -0.000032893 -0.000011089 19 6 -0.000003283 0.000009354 0.000048671 20 6 -0.000083566 0.000014362 -0.000061992 21 8 -0.000039646 -0.000040486 -0.000001138 22 8 -0.000016875 0.000021450 0.000040253 23 8 -0.000067891 -0.000016994 0.000041365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102642 RMS 0.000036844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152718 RMS 0.000029514 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -4.04D-06 DEPred=-4.48D-06 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 9.2115D-01 4.6976D-02 Trust test= 9.03D-01 RLast= 1.57D-02 DXMaxT set to 5.48D-01 ITU= 1 0 1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00550 0.00570 0.00813 0.01146 Eigenvalues --- 0.01423 0.01858 0.01927 0.02527 0.02840 Eigenvalues --- 0.03209 0.03394 0.04137 0.04420 0.04461 Eigenvalues --- 0.04912 0.05075 0.05100 0.05161 0.05480 Eigenvalues --- 0.05501 0.06501 0.07554 0.07798 0.07908 Eigenvalues --- 0.07964 0.08496 0.08772 0.09734 0.10471 Eigenvalues --- 0.12025 0.14517 0.15715 0.15998 0.19066 Eigenvalues --- 0.21700 0.23402 0.23835 0.24357 0.24985 Eigenvalues --- 0.25917 0.26528 0.26663 0.28185 0.29330 Eigenvalues --- 0.29432 0.31943 0.34989 0.35287 0.35491 Eigenvalues --- 0.35541 0.35627 0.35640 0.35660 0.35736 Eigenvalues --- 0.35782 0.35859 0.42603 0.46904 0.51997 Eigenvalues --- 0.67767 1.10146 1.10304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.53052841D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.71223 0.19090 0.08847 0.00890 -0.00050 Iteration 1 RMS(Cart)= 0.00029123 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90087 0.00006 0.00011 -0.00005 0.00006 2.90093 R2 2.88290 -0.00011 -0.00004 -0.00036 -0.00041 2.88249 R3 2.11772 0.00001 0.00001 0.00000 0.00002 2.11773 R4 2.11492 0.00000 0.00005 -0.00006 -0.00001 2.11491 R5 2.90249 0.00015 0.00011 0.00023 0.00035 2.90284 R6 2.11291 0.00003 0.00005 0.00002 0.00007 2.11299 R7 2.84277 0.00005 0.00013 -0.00002 0.00011 2.84288 R8 2.90075 0.00009 0.00010 0.00008 0.00018 2.90093 R9 2.90263 0.00014 0.00016 0.00011 0.00027 2.90290 R10 2.11289 0.00004 0.00005 0.00004 0.00009 2.11298 R11 2.84270 0.00007 0.00016 -0.00002 0.00013 2.84284 R12 2.11774 0.00000 0.00010 -0.00009 0.00001 2.11775 R13 2.11495 -0.00001 0.00003 -0.00005 -0.00003 2.11492 R14 2.11829 0.00003 0.00011 -0.00004 0.00007 2.11836 R15 2.92779 0.00002 0.00003 -0.00004 0.00000 2.92779 R16 2.85510 0.00010 0.00016 0.00005 0.00021 2.85531 R17 2.11825 0.00003 0.00006 0.00002 0.00008 2.11834 R18 2.85506 0.00012 0.00012 0.00011 0.00023 2.85529 R19 2.06563 0.00004 0.00016 -0.00007 0.00009 2.06572 R20 2.53983 0.00006 0.00002 0.00009 0.00011 2.53994 R21 2.06561 0.00005 0.00015 -0.00005 0.00010 2.06571 R22 2.30521 0.00005 0.00007 -0.00005 0.00003 2.30523 R23 2.64268 0.00003 0.00006 -0.00003 0.00003 2.64271 R24 2.30523 0.00004 0.00009 -0.00007 0.00002 2.30524 R25 2.64266 0.00004 0.00005 -0.00001 0.00004 2.64270 A1 1.92105 0.00002 -0.00001 0.00000 -0.00001 1.92104 A2 1.90787 0.00001 -0.00002 0.00016 0.00014 1.90801 A3 1.90323 0.00001 0.00002 0.00011 0.00013 1.90336 A4 1.92717 -0.00002 -0.00011 0.00001 -0.00010 1.92707 A5 1.92577 -0.00001 0.00000 -0.00014 -0.00014 1.92563 A6 1.87806 0.00000 0.00012 -0.00013 -0.00001 1.87805 A7 1.89635 0.00001 0.00007 0.00005 0.00012 1.89647 A8 1.93530 0.00001 0.00002 -0.00002 0.00000 1.93530 A9 1.87590 -0.00002 -0.00003 -0.00021 -0.00025 1.87566 A10 1.92620 -0.00001 -0.00001 -0.00011 -0.00013 1.92608 A11 1.86112 0.00003 0.00005 0.00024 0.00029 1.86141 A12 1.96593 -0.00001 -0.00008 0.00006 -0.00002 1.96590 A13 1.89630 0.00001 0.00013 0.00008 0.00021 1.89651 A14 1.93543 0.00001 0.00011 -0.00016 -0.00006 1.93538 A15 1.87588 -0.00002 -0.00019 0.00012 -0.00007 1.87581 A16 1.92603 -0.00001 -0.00008 0.00006 -0.00002 1.92601 A17 1.86120 0.00003 0.00011 -0.00011 0.00000 1.86120 A18 1.96596 -0.00001 -0.00007 0.00002 -0.00005 1.96591 A19 1.92102 0.00001 -0.00001 0.00006 0.00005 1.92108 A20 1.92717 -0.00002 -0.00004 -0.00009 -0.00013 1.92704 A21 1.92580 -0.00001 -0.00013 -0.00002 -0.00015 1.92565 A22 1.90791 0.00001 0.00009 -0.00001 0.00009 1.90799 A23 1.90331 0.00001 0.00004 0.00008 0.00011 1.90342 A24 1.87794 0.00000 0.00005 -0.00002 0.00003 1.87797 A25 1.91473 0.00000 0.00016 -0.00018 -0.00002 1.91471 A26 1.91259 -0.00001 -0.00002 -0.00004 -0.00005 1.91253 A27 1.97550 0.00001 0.00006 -0.00004 0.00002 1.97552 A28 1.94220 0.00001 -0.00018 0.00014 -0.00003 1.94217 A29 1.90041 0.00000 -0.00002 0.00015 0.00013 1.90054 A30 1.81708 -0.00001 -0.00003 -0.00002 -0.00004 1.81704 A31 1.91260 -0.00002 -0.00003 -0.00006 -0.00010 1.91250 A32 1.91460 0.00000 0.00000 -0.00001 -0.00001 1.91460 A33 1.97531 0.00003 0.00009 0.00019 0.00028 1.97559 A34 1.94227 0.00001 -0.00006 -0.00003 -0.00009 1.94218 A35 1.81708 -0.00001 0.00000 -0.00001 -0.00001 1.81707 A36 1.90065 -0.00001 -0.00001 -0.00007 -0.00008 1.90057 A37 2.08859 0.00000 -0.00005 -0.00002 -0.00006 2.08853 A38 1.99379 -0.00002 -0.00001 -0.00009 -0.00010 1.99369 A39 2.20074 0.00002 0.00003 0.00011 0.00015 2.20090 A40 1.99375 -0.00001 -0.00004 -0.00001 -0.00006 1.99369 A41 2.08858 -0.00001 -0.00006 -0.00001 -0.00007 2.08851 A42 2.20079 0.00002 0.00010 0.00003 0.00013 2.20092 A43 2.32523 0.00001 -0.00001 0.00005 0.00003 2.32526 A44 1.93837 0.00002 0.00003 0.00004 0.00008 1.93844 A45 2.01945 -0.00003 -0.00003 -0.00010 -0.00013 2.01933 A46 2.32520 0.00001 -0.00001 0.00007 0.00006 2.32526 A47 1.93839 0.00002 0.00003 0.00001 0.00005 1.93844 A48 2.01943 -0.00002 -0.00003 -0.00007 -0.00009 2.01934 A49 1.91357 -0.00002 -0.00004 -0.00003 -0.00007 1.91350 D1 -1.04720 0.00000 -0.00032 0.00026 -0.00007 -1.04726 D2 3.11613 0.00000 -0.00036 0.00037 0.00001 3.11614 D3 0.96044 0.00003 -0.00025 0.00045 0.00020 0.96064 D4 1.07232 -0.00001 -0.00048 0.00037 -0.00011 1.07221 D5 -1.04754 -0.00001 -0.00052 0.00048 -0.00003 -1.04757 D6 3.07996 0.00001 -0.00041 0.00056 0.00016 3.08012 D7 3.12116 0.00000 -0.00033 0.00037 0.00003 3.12119 D8 1.00130 0.00000 -0.00037 0.00048 0.00011 1.00141 D9 -1.15439 0.00003 -0.00026 0.00056 0.00030 -1.15409 D10 -0.00015 0.00000 0.00055 -0.00043 0.00012 -0.00003 D11 2.10785 0.00001 0.00063 -0.00046 0.00018 2.10802 D12 -2.10153 -0.00001 0.00059 -0.00055 0.00004 -2.10149 D13 -2.10811 -0.00001 0.00065 -0.00063 0.00002 -2.10809 D14 -0.00011 0.00000 0.00074 -0.00066 0.00008 -0.00004 D15 2.07369 -0.00002 0.00069 -0.00075 -0.00006 2.07363 D16 2.10114 0.00001 0.00057 -0.00039 0.00018 2.10132 D17 -2.07405 0.00002 0.00066 -0.00042 0.00024 -2.07382 D18 -0.00024 0.00000 0.00061 -0.00051 0.00010 -0.00014 D19 -3.10397 -0.00002 -0.00038 0.00033 -0.00005 -3.10403 D20 1.04203 -0.00002 -0.00026 0.00030 0.00004 1.04207 D21 -0.97759 -0.00001 -0.00025 0.00037 0.00012 -0.97747 D22 -0.97856 -0.00001 -0.00032 0.00028 -0.00005 -0.97860 D23 -3.11574 -0.00001 -0.00020 0.00024 0.00005 -3.11570 D24 1.14783 0.00000 -0.00019 0.00031 0.00012 1.14795 D25 1.16198 -0.00001 -0.00040 0.00043 0.00003 1.16201 D26 -0.97520 -0.00001 -0.00028 0.00040 0.00012 -0.97508 D27 -2.99482 0.00000 -0.00027 0.00047 0.00020 -2.99462 D28 -1.00456 -0.00001 -0.00022 -0.00044 -0.00065 -1.00521 D29 2.12521 -0.00001 -0.00092 0.00033 -0.00058 2.12463 D30 1.02636 0.00000 -0.00013 -0.00036 -0.00049 1.02587 D31 -2.12705 0.00000 -0.00083 0.00041 -0.00042 -2.12747 D32 -3.14140 0.00000 -0.00017 -0.00030 -0.00047 3.14132 D33 -0.01163 0.00000 -0.00087 0.00047 -0.00040 -0.01203 D34 1.04736 0.00000 -0.00038 0.00026 -0.00011 1.04725 D35 -1.07216 0.00002 -0.00038 0.00034 -0.00004 -1.07220 D36 -3.12092 0.00000 -0.00052 0.00032 -0.00019 -3.12112 D37 -3.11613 0.00000 -0.00033 0.00029 -0.00004 -3.11617 D38 1.04753 0.00001 -0.00033 0.00037 0.00004 1.04757 D39 -1.00123 0.00000 -0.00047 0.00035 -0.00012 -1.00135 D40 -0.96033 -0.00002 -0.00047 0.00029 -0.00019 -0.96051 D41 -3.07985 -0.00001 -0.00048 0.00037 -0.00011 -3.07997 D42 1.15457 -0.00003 -0.00061 0.00035 -0.00027 1.15431 D43 -1.04206 0.00002 -0.00018 0.00039 0.00020 -1.04185 D44 3.10393 0.00002 -0.00009 0.00047 0.00038 3.10431 D45 0.97745 0.00001 -0.00015 0.00044 0.00030 0.97774 D46 3.11569 0.00001 -0.00035 0.00050 0.00015 3.11584 D47 0.97849 0.00001 -0.00026 0.00058 0.00033 0.97882 D48 -1.14799 0.00000 -0.00031 0.00055 0.00024 -1.14775 D49 0.97516 0.00001 -0.00028 0.00051 0.00023 0.97539 D50 -1.16204 0.00001 -0.00019 0.00060 0.00040 -1.16163 D51 2.99467 0.00000 -0.00025 0.00057 0.00032 2.99499 D52 -2.12513 0.00001 0.00073 -0.00055 0.00018 -2.12496 D53 1.00502 0.00000 0.00000 -0.00036 -0.00037 1.00466 D54 2.12716 0.00000 0.00062 -0.00065 -0.00003 2.12712 D55 -1.02587 -0.00002 -0.00011 -0.00046 -0.00058 -1.02645 D56 0.01188 0.00000 0.00069 -0.00067 0.00002 0.01190 D57 -3.14115 -0.00001 -0.00004 -0.00048 -0.00052 3.14152 D58 -0.00004 0.00000 0.00041 -0.00051 -0.00010 -0.00014 D59 2.12060 0.00000 0.00035 -0.00058 -0.00023 2.12037 D60 -2.11789 -0.00002 0.00031 -0.00069 -0.00037 -2.11826 D61 -2.12078 0.00001 0.00033 -0.00034 -0.00001 -2.12079 D62 -0.00014 0.00001 0.00028 -0.00042 -0.00014 -0.00028 D63 2.04456 -0.00001 0.00024 -0.00052 -0.00028 2.04427 D64 2.11803 0.00001 0.00046 -0.00058 -0.00012 2.11790 D65 -2.04452 0.00001 0.00040 -0.00066 -0.00025 -2.04477 D66 0.00017 -0.00001 0.00036 -0.00076 -0.00040 -0.00022 D67 -1.07184 -0.00002 -0.00068 -0.00008 -0.00076 -1.07260 D68 2.08895 0.00000 -0.00036 0.00064 0.00028 2.08923 D69 1.06255 -0.00001 -0.00044 -0.00023 -0.00067 1.06187 D70 -2.05984 0.00001 -0.00013 0.00049 0.00036 -2.05948 D71 3.13572 0.00000 -0.00067 0.00000 -0.00067 3.13504 D72 0.01333 0.00001 -0.00036 0.00072 0.00036 0.01369 D73 1.07271 0.00000 -0.00059 -0.00009 -0.00068 1.07203 D74 -2.08917 0.00002 -0.00028 0.00059 0.00031 -2.08886 D75 -3.13493 -0.00001 -0.00058 -0.00008 -0.00066 -3.13559 D76 -0.01363 0.00001 -0.00027 0.00060 0.00033 -0.01330 D77 -1.06157 -0.00002 -0.00065 -0.00016 -0.00081 -1.06238 D78 2.05973 0.00001 -0.00034 0.00053 0.00019 2.05992 D79 -0.00031 0.00001 0.00027 0.00041 0.00068 0.00037 D80 -3.12919 0.00001 0.00103 -0.00042 0.00060 -3.12859 D81 3.12898 -0.00001 -0.00052 0.00061 0.00009 3.12907 D82 0.00010 -0.00001 0.00024 -0.00022 0.00002 0.00012 D83 -0.02263 -0.00001 0.00020 -0.00037 -0.00016 -0.02279 D84 3.13449 0.00001 0.00046 0.00022 0.00067 3.13517 D85 0.02275 0.00000 0.00005 -0.00017 -0.00012 0.02263 D86 -3.13525 0.00002 0.00030 0.00038 0.00069 -3.13456 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-2.832581D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.5256 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.1206 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1192 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5359 -DE/DX = 0.0002 ! ! R6 R(2,14) 1.1181 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5043 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.535 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.536 -DE/DX = 0.0001 ! ! R10 R(3,13) 1.1181 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5043 -DE/DX = 0.0001 ! ! R12 R(4,7) 1.1207 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1192 -DE/DX = 0.0 ! ! R14 R(9,10) 1.121 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5493 -DE/DX = 0.0 ! ! R16 R(9,19) 1.5109 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.1209 -DE/DX = 0.0 ! ! R18 R(11,20) 1.5108 -DE/DX = 0.0001 ! ! R19 R(15,16) 1.0931 -DE/DX = 0.0 ! ! R20 R(15,17) 1.344 -DE/DX = 0.0001 ! ! R21 R(17,18) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2199 -DE/DX = 0.0001 ! ! R23 R(19,23) 1.3984 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2199 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3984 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.068 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.3129 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.047 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.4185 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.3387 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.605 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.653 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.8843 -DE/DX = 0.0 ! ! A9 A(1,2,17) 107.4813 -DE/DX = 0.0 ! ! A10 A(9,2,14) 110.3634 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.6346 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.6392 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.65 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.8922 -DE/DX = 0.0 ! ! A15 A(4,3,15) 107.48 -DE/DX = 0.0 ! ! A16 A(11,3,13) 110.3533 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.639 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.6412 -DE/DX = 0.0 ! ! A19 A(1,4,3) 110.0664 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.4187 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.3404 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.315 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.0516 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.5981 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.706 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.5833 -DE/DX = 0.0 ! ! A27 A(2,9,19) 113.1876 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.2798 -DE/DX = 0.0 ! ! A29 A(10,9,19) 108.8854 -DE/DX = 0.0 ! ! A30 A(11,9,19) 104.1112 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.5839 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.6987 -DE/DX = 0.0 ! ! A33 A(3,11,20) 113.1772 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.284 -DE/DX = 0.0 ! ! A35 A(9,11,20) 104.1109 -DE/DX = 0.0 ! ! A36 A(12,11,20) 108.8992 -DE/DX = 0.0 ! ! A37 A(3,15,16) 119.6671 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.2358 -DE/DX = 0.0 ! ! A39 A(16,15,17) 126.0934 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.2333 -DE/DX = 0.0 ! ! A41 A(2,17,18) 119.6668 -DE/DX = 0.0 ! ! A42 A(15,17,18) 126.0959 -DE/DX = 0.0 ! ! A43 A(9,19,21) 133.2257 -DE/DX = 0.0 ! ! A44 A(9,19,23) 111.0601 -DE/DX = 0.0 ! ! A45 A(21,19,23) 115.7062 -DE/DX = 0.0 ! ! A46 A(11,20,22) 133.2243 -DE/DX = 0.0 ! ! A47 A(11,20,23) 111.0618 -DE/DX = 0.0 ! ! A48 A(22,20,23) 115.705 -DE/DX = 0.0 ! ! A49 A(19,23,20) 109.6396 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -59.9999 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.5411 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 55.0293 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 61.4395 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -60.0194 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 176.4688 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 178.8293 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.3703 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -66.1415 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0083 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.7708 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.4088 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.7857 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0066 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.8138 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.3864 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.8344 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.014 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -177.8446 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 59.7037 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -56.0116 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -56.0672 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -178.5189 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) 65.7658 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 66.5766 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -55.8751 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) -171.5904 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -57.5571 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 121.7656 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 58.8064 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -121.8709 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 180.0111 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -0.6661 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 60.0096 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -61.4304 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -178.8156 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.541 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 60.019 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.3662 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -55.0226 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -176.4626 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 66.1521 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -59.7054 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 177.8421 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) 56.0037 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.5158 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 56.0632 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) -65.7752 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 55.8727 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -66.5799 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) 171.5818 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -121.7612 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.5835 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 121.8772 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -58.7781 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 0.6808 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) 180.0256 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.002 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 121.5016 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) -121.3459 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -121.5117 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) -0.008 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) 117.1444 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) 121.3539 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) -117.1424 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) 0.01 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) -61.4121 -DE/DX = 0.0 ! ! D68 D(2,9,19,23) 119.6882 -DE/DX = 0.0 ! ! D69 D(10,9,19,21) 60.8796 -DE/DX = 0.0 ! ! D70 D(10,9,19,23) -118.0202 -DE/DX = 0.0 ! ! D71 D(11,9,19,21) 179.6633 -DE/DX = 0.0 ! ! D72 D(11,9,19,23) 0.7636 -DE/DX = 0.0 ! ! D73 D(3,11,20,22) 61.4619 -DE/DX = 0.0 ! ! D74 D(3,11,20,23) -119.7007 -DE/DX = 0.0 ! ! D75 D(9,11,20,22) -179.6184 -DE/DX = 0.0 ! ! D76 D(9,11,20,23) -0.781 -DE/DX = 0.0 ! ! D77 D(12,11,20,22) -60.8234 -DE/DX = 0.0 ! ! D78 D(12,11,20,23) 118.0139 -DE/DX = 0.0 ! ! D79 D(3,15,17,2) -0.0179 -DE/DX = 0.0 ! ! D80 D(3,15,17,18) -179.2896 -DE/DX = 0.0 ! ! D81 D(16,15,17,2) 179.2775 -DE/DX = 0.0 ! ! D82 D(16,15,17,18) 0.0058 -DE/DX = 0.0 ! ! D83 D(9,19,23,20) -1.2965 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 179.5932 -DE/DX = 0.0 ! ! D85 D(11,20,23,19) 1.3036 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -179.6366 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018988 -0.830374 1.276684 2 6 0 1.075817 -1.218333 -0.207470 3 6 0 0.900980 1.343592 0.031490 4 6 0 0.915442 0.685097 1.418008 5 1 0 0.137524 -1.328925 1.756598 6 1 0 1.940608 -1.206674 1.788103 7 1 0 -0.019166 0.963316 1.970261 8 1 0 1.784126 1.081632 2.001720 9 6 0 -0.205981 -0.723575 -0.893981 10 1 0 -0.200910 -1.032277 -1.971576 11 6 0 -0.311032 0.815503 -0.750472 12 1 0 -0.360987 1.315135 -1.752650 13 1 0 0.851892 2.457140 0.119431 14 1 0 1.178444 -2.325347 -0.326425 15 6 0 2.126156 0.874263 -0.704428 16 1 0 2.849918 1.606205 -1.072215 17 6 0 2.217185 -0.460857 -0.829168 18 1 0 3.028186 -1.008307 -1.316391 19 6 0 -1.467292 -1.241177 -0.242933 20 6 0 -1.622154 1.029713 -0.030971 21 8 0 -1.918546 -2.361034 -0.068697 22 8 0 -2.218200 2.027249 0.340167 23 8 0 -2.260159 -0.188234 0.224316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535074 0.000000 3 C 2.508100 2.578979 0.000000 4 C 1.525565 2.508176 1.535011 0.000000 5 H 1.120647 2.179492 3.271271 2.185426 0.000000 6 H 1.119166 2.174927 3.266553 2.183284 1.807498 7 H 2.185438 3.271252 2.179475 1.120661 2.307504 8 H 2.183319 3.266812 2.174943 1.119183 2.929534 9 C 2.494742 1.535932 2.520920 2.930399 2.740440 10 H 3.475645 2.185571 3.297149 3.960416 3.755239 11 C 2.930397 2.520851 1.536006 2.494704 3.329440 12 H 3.960354 3.297036 2.185526 3.475527 4.422034 13 H 3.489255 3.696770 1.118093 2.197835 4.186278 14 H 2.197801 1.118106 3.696783 3.489268 2.532855 15 C 2.838382 2.393562 1.504295 2.450785 3.855560 16 H 3.847927 3.445756 2.255103 3.285095 4.896351 17 C 2.450883 1.504327 2.393568 2.838582 3.429973 18 H 3.285205 2.255119 3.445754 3.848148 4.231074 19 C 2.942717 2.543459 3.516398 3.485209 2.565396 20 C 3.485042 3.516235 2.543349 2.942396 3.443115 21 O 3.575203 3.207995 4.656611 4.418223 2.936728 22 O 4.418423 4.656636 3.208107 3.575308 4.338158 23 O 3.503231 3.517994 3.518021 3.503149 3.065607 6 7 8 9 10 6 H 0.000000 7 H 2.929633 0.000000 8 H 2.303576 1.807443 0.000000 9 C 3.469121 3.329321 3.950238 0.000000 10 H 4.330323 4.421934 4.918949 1.120952 0.000000 11 C 3.950119 2.740332 3.469160 1.549320 2.217546 12 H 4.918718 3.755087 4.330280 2.217584 2.363027 13 H 4.170527 2.532947 2.510796 3.501863 4.201991 14 H 2.510687 4.186209 4.170685 2.191900 2.506226 15 C 3.252297 3.429912 2.735548 2.833351 3.264321 16 H 4.113459 4.231029 3.295477 3.846837 4.132551 17 C 2.735479 3.855689 3.252805 2.438228 2.734739 18 H 3.295460 4.896502 4.114048 3.274040 3.294981 19 C 3.967377 3.443122 4.583190 1.510855 2.153038 20 C 4.582982 2.564937 3.967023 2.413370 3.168231 21 O 4.435462 4.337776 5.463365 2.509033 2.887355 22 O 5.463557 2.936819 4.435489 3.624801 4.332934 23 O 4.596639 3.065361 4.596516 2.399339 3.126477 11 12 13 14 15 11 C 0.000000 12 H 1.120932 0.000000 13 H 2.191824 2.505980 0.000000 14 H 3.501898 4.202032 4.814312 0.000000 15 C 2.438331 2.734779 2.192713 3.358355 0.000000 16 H 3.274191 3.295090 2.477139 4.336718 1.093086 17 C 2.833226 3.264037 3.358358 2.192728 1.344021 18 H 3.846677 4.132214 4.336723 2.477129 2.175368 19 C 2.413394 3.168263 4.380351 2.860475 4.195347 20 C 1.510831 2.153181 2.860257 4.380305 3.811500 21 O 3.624818 4.333118 5.561072 3.107901 5.218325 22 O 2.509006 2.887253 3.107892 5.561172 4.614540 23 O 2.399332 3.126558 4.085813 4.085898 4.607735 16 17 18 19 20 16 H 0.000000 17 C 2.175354 0.000000 18 H 2.631933 1.093074 0.000000 19 C 5.237709 3.811554 4.627728 0.000000 20 C 4.627738 4.195169 5.237508 2.286013 0.000000 21 O 6.283652 4.614462 5.277951 1.219864 3.403886 22 O 5.278060 5.218300 6.283578 3.403892 1.219874 23 O 5.569011 4.607685 5.568922 1.398446 1.398434 21 22 23 21 O 0.000000 22 O 4.417464 0.000000 23 O 2.218923 2.218907 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 -1.027395 0.762794 1.405707 2 6 0 -1.122835 1.289492 -0.033019 3 6 0 -1.122880 -1.289487 -0.032900 4 6 0 -1.027300 -0.762771 1.405743 5 1 0 -0.091515 1.153829 1.882225 6 1 0 -1.895467 1.151740 1.995373 7 1 0 -0.091305 -1.153675 1.882176 8 1 0 -1.895182 -1.151835 1.995641 9 6 0 0.087669 0.774661 -0.825936 10 1 0 0.056383 1.181464 -1.869998 11 6 0 0.087657 -0.774659 -0.825911 12 1 0 0.056221 -1.181563 -1.869908 13 1 0 -1.150425 -2.407147 -0.047304 14 1 0 -1.150504 2.407165 -0.047294 15 6 0 -2.342858 -0.672022 -0.660031 16 1 0 -3.133413 -1.315984 -1.053951 17 6 0 -2.342759 0.671999 -0.660304 18 1 0 -3.133224 1.315949 -1.054389 19 6 0 1.411100 1.143014 -0.197026 20 6 0 1.410954 -1.142999 -0.196768 21 8 0 1.949433 2.208732 0.052995 22 8 0 1.949513 -2.208733 0.052745 23 8 0 2.146094 -0.000009 0.133022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962056 0.9033808 0.6744864 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59351 -1.48295 -1.45389 -1.37372 -1.21542 Alpha occ. eigenvalues -- -1.21108 -1.17972 -0.97504 -0.90161 -0.87242 Alpha occ. eigenvalues -- -0.84121 -0.79483 -0.69158 -0.68124 -0.66654 Alpha occ. eigenvalues -- -0.66012 -0.63043 -0.59976 -0.58575 -0.56734 Alpha occ. eigenvalues -- -0.55266 -0.54987 -0.53140 -0.51672 -0.51230 Alpha occ. eigenvalues -- -0.50696 -0.48910 -0.46004 -0.44736 -0.44300 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41801 -0.38788 Alpha virt. eigenvalues -- 0.00601 0.01997 0.03490 0.05511 0.07889 Alpha virt. eigenvalues -- 0.08987 0.09106 0.10258 0.11279 0.12026 Alpha virt. eigenvalues -- 0.12498 0.12504 0.12753 0.13202 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14482 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16073 0.16578 0.16663 0.17934 0.18794 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164490 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066983 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066985 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164496 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.902753 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901346 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.902767 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901344 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136905 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857651 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.136929 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857625 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.877478 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877475 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.163535 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854461 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.163549 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854456 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694752 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694744 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254952 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254965 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.249358 Mulliken charges: 1 1 C -0.164490 2 C -0.066983 3 C -0.066985 4 C -0.164496 5 H 0.097247 6 H 0.098654 7 H 0.097233 8 H 0.098656 9 C -0.136905 10 H 0.142349 11 C -0.136929 12 H 0.142375 13 H 0.122522 14 H 0.122525 15 C -0.163535 16 H 0.145539 17 C -0.163549 18 H 0.145544 19 C 0.305248 20 C 0.305256 21 O -0.254952 22 O -0.254965 23 O -0.249358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031410 2 C 0.055542 3 C 0.055537 4 C 0.031393 9 C 0.005444 11 C 0.005446 15 C -0.017996 17 C -0.018005 19 C 0.305248 20 C 0.305256 21 O -0.254952 22 O -0.254965 23 O -0.249358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9894 Y= 0.0001 Z= -1.6547 Tot= 5.2566 N-N= 4.753910366712D+02 E-N=-8.523906142590D+02 KE=-4.740322476292D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RAM1|ZDO|C10H10O3|KL1111|24-Mar-20 15|0||# opt=noeigen freq am1 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,1.018988134,-0.83037424,1.2766838231|C,1. 0758169904,-1.2183333229,-0.2074696105|C,0.9009799104,1.343592264,0.03 14901867|C,0.9154421378,0.6850969033,1.4180083184|H,0.1375235185,-1.32 8925375,1.7565975583|H,1.9406075541,-1.2066737866,1.7881028137|H,-0.01 91664466,0.9633162713,1.9702605766|H,1.7841257539,1.0816316288,2.00172 02462|C,-0.2059807878,-0.7235752859,-0.8939807402|H,-0.200909799,-1.03 22765959,-1.9715761837|C,-0.3110315862,0.8155030169,-0.7504717216|H,-0 .3609865518,1.3151351365,-1.752649696|H,0.8518922571,2.4571398042,0.11 94309418|H,1.178444254,-2.3253469175,-0.3264251312|C,2.1261560704,0.87 42629377,-0.7044279797|H,2.8499176895,1.606204519,-1.0722151655|C,2.21 71850023,-0.4608572277,-0.8291678168|H,3.0281859519,-1.0083072591,-1.3 163911042|C,-1.467292209,-1.2411774407,-0.2429328127|C,-1.6221537603,1 .0297133542,-0.030970779|O,-1.9185463346,-2.3610339876,-0.0686970992|O ,-2.2181997129,2.0272492094,0.3401673697|O,-2.2601590361,-0.1882336062 ,0.224316006||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1599092|RMSD=9. 839e-009|RMSF=3.684e-005|Dipole=1.9223751,0.1997873,-0.7359543|PG=C01 [X(C10H10O3)]||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 24 11:47:06 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.018988134,-0.83037424,1.2766838231 C,0,1.0758169904,-1.2183333229,-0.2074696105 C,0,0.9009799104,1.343592264,0.0314901867 C,0,0.9154421378,0.6850969033,1.4180083184 H,0,0.1375235185,-1.328925375,1.7565975583 H,0,1.9406075541,-1.2066737866,1.7881028137 H,0,-0.0191664466,0.9633162713,1.9702605766 H,0,1.7841257539,1.0816316288,2.0017202462 C,0,-0.2059807878,-0.7235752859,-0.8939807402 H,0,-0.200909799,-1.0322765959,-1.9715761837 C,0,-0.3110315862,0.8155030169,-0.7504717216 H,0,-0.3609865518,1.3151351365,-1.752649696 H,0,0.8518922571,2.4571398042,0.1194309418 H,0,1.178444254,-2.3253469175,-0.3264251312 C,0,2.1261560704,0.8742629377,-0.7044279797 H,0,2.8499176895,1.606204519,-1.0722151655 C,0,2.2171850023,-0.4608572277,-0.8291678168 H,0,3.0281859519,-1.0083072591,-1.3163911042 C,0,-1.467292209,-1.2411774407,-0.2429328127 C,0,-1.6221537603,1.0297133542,-0.030970779 O,0,-1.9185463346,-2.3610339876,-0.0686970992 O,0,-2.2181997129,2.0272492094,0.3401673697 O,0,-2.2601590361,-0.1882336062,0.224316006 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5256 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1206 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1192 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5359 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1181 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5043 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.535 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.536 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1181 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5043 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1207 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1192 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.121 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.5493 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.5109 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1209 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.5108 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0931 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.344 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0931 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2199 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3984 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2199 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3984 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.068 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.3129 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.047 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.4185 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.3387 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.605 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.653 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.8843 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 107.4813 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 110.3634 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 106.6346 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 112.6392 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.65 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.8922 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 107.48 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 110.3533 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 106.639 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 112.6412 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 110.0664 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.4187 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.3404 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.315 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.0516 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.5981 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.706 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.5833 calculate D2E/DX2 analytically ! ! A27 A(2,9,19) 113.1876 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 111.2798 calculate D2E/DX2 analytically ! ! A29 A(10,9,19) 108.8854 calculate D2E/DX2 analytically ! ! A30 A(11,9,19) 104.1112 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 109.5839 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 109.6987 calculate D2E/DX2 analytically ! ! A33 A(3,11,20) 113.1772 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 111.284 calculate D2E/DX2 analytically ! ! A35 A(9,11,20) 104.1109 calculate D2E/DX2 analytically ! ! A36 A(12,11,20) 108.8992 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 119.6671 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 114.2358 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 126.0934 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.2333 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 119.6668 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 126.0959 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 133.2257 calculate D2E/DX2 analytically ! ! A44 A(9,19,23) 111.0601 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 115.7062 calculate D2E/DX2 analytically ! ! A46 A(11,20,22) 133.2243 calculate D2E/DX2 analytically ! ! A47 A(11,20,23) 111.0618 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 115.705 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 109.6396 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -59.9999 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.5411 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 55.0293 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 61.4395 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -60.0194 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 176.4688 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 178.8293 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 57.3703 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -66.1415 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0083 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.7708 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.4088 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.7857 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0066 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.8138 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.3864 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.8344 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.014 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -177.8446 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 59.7037 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,19) -56.0116 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) -56.0672 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -178.5189 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,19) 65.7658 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 66.5766 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -55.8751 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,19) -171.5904 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -57.5571 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 121.7656 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 58.8064 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -121.8709 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) -179.9889 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -0.6661 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 60.0096 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -61.4304 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -178.8156 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -178.541 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 60.019 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -57.3662 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -55.0226 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -176.4626 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 66.1521 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -59.7054 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 177.8421 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,20) 56.0037 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 178.5158 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) 56.0632 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,20) -65.7752 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 55.8727 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -66.5799 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,20) 171.5818 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -121.7612 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 57.5835 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 121.8772 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -58.7781 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 0.6808 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -179.9744 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) -0.002 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 121.5016 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,20) -121.3459 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) -121.5117 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) -0.008 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,20) 117.1444 calculate D2E/DX2 analytically ! ! D64 D(19,9,11,3) 121.3539 calculate D2E/DX2 analytically ! ! D65 D(19,9,11,12) -117.1424 calculate D2E/DX2 analytically ! ! D66 D(19,9,11,20) 0.01 calculate D2E/DX2 analytically ! ! D67 D(2,9,19,21) -61.4121 calculate D2E/DX2 analytically ! ! D68 D(2,9,19,23) 119.6882 calculate D2E/DX2 analytically ! ! D69 D(10,9,19,21) 60.8796 calculate D2E/DX2 analytically ! ! D70 D(10,9,19,23) -118.0202 calculate D2E/DX2 analytically ! ! D71 D(11,9,19,21) 179.6633 calculate D2E/DX2 analytically ! ! D72 D(11,9,19,23) 0.7636 calculate D2E/DX2 analytically ! ! D73 D(3,11,20,22) 61.4619 calculate D2E/DX2 analytically ! ! D74 D(3,11,20,23) -119.7007 calculate D2E/DX2 analytically ! ! D75 D(9,11,20,22) -179.6184 calculate D2E/DX2 analytically ! ! D76 D(9,11,20,23) -0.781 calculate D2E/DX2 analytically ! ! D77 D(12,11,20,22) -60.8234 calculate D2E/DX2 analytically ! ! D78 D(12,11,20,23) 118.0139 calculate D2E/DX2 analytically ! ! D79 D(3,15,17,2) -0.0179 calculate D2E/DX2 analytically ! ! D80 D(3,15,17,18) -179.2896 calculate D2E/DX2 analytically ! ! D81 D(16,15,17,2) 179.2775 calculate D2E/DX2 analytically ! ! D82 D(16,15,17,18) 0.0058 calculate D2E/DX2 analytically ! ! D83 D(9,19,23,20) -1.2965 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) 179.5932 calculate D2E/DX2 analytically ! ! D85 D(11,20,23,19) 1.3036 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) -179.6366 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 1.018988 -0.830374 1.276684 2 6 0 1.075817 -1.218333 -0.207470 3 6 0 0.900980 1.343592 0.031490 4 6 0 0.915442 0.685097 1.418008 5 1 0 0.137524 -1.328925 1.756598 6 1 0 1.940608 -1.206674 1.788103 7 1 0 -0.019166 0.963316 1.970261 8 1 0 1.784126 1.081632 2.001720 9 6 0 -0.205981 -0.723575 -0.893981 10 1 0 -0.200910 -1.032277 -1.971576 11 6 0 -0.311032 0.815503 -0.750472 12 1 0 -0.360987 1.315135 -1.752650 13 1 0 0.851892 2.457140 0.119431 14 1 0 1.178444 -2.325347 -0.326425 15 6 0 2.126156 0.874263 -0.704428 16 1 0 2.849918 1.606205 -1.072215 17 6 0 2.217185 -0.460857 -0.829168 18 1 0 3.028186 -1.008307 -1.316391 19 6 0 -1.467292 -1.241177 -0.242933 20 6 0 -1.622154 1.029713 -0.030971 21 8 0 -1.918546 -2.361034 -0.068697 22 8 0 -2.218200 2.027249 0.340167 23 8 0 -2.260159 -0.188234 0.224316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535074 0.000000 3 C 2.508100 2.578979 0.000000 4 C 1.525565 2.508176 1.535011 0.000000 5 H 1.120647 2.179492 3.271271 2.185426 0.000000 6 H 1.119166 2.174927 3.266553 2.183284 1.807498 7 H 2.185438 3.271252 2.179475 1.120661 2.307504 8 H 2.183319 3.266812 2.174943 1.119183 2.929534 9 C 2.494742 1.535932 2.520920 2.930399 2.740440 10 H 3.475645 2.185571 3.297149 3.960416 3.755239 11 C 2.930397 2.520851 1.536006 2.494704 3.329440 12 H 3.960354 3.297036 2.185526 3.475527 4.422034 13 H 3.489255 3.696770 1.118093 2.197835 4.186278 14 H 2.197801 1.118106 3.696783 3.489268 2.532855 15 C 2.838382 2.393562 1.504295 2.450785 3.855560 16 H 3.847927 3.445756 2.255103 3.285095 4.896351 17 C 2.450883 1.504327 2.393568 2.838582 3.429973 18 H 3.285205 2.255119 3.445754 3.848148 4.231074 19 C 2.942717 2.543459 3.516398 3.485209 2.565396 20 C 3.485042 3.516235 2.543349 2.942396 3.443115 21 O 3.575203 3.207995 4.656611 4.418223 2.936728 22 O 4.418423 4.656636 3.208107 3.575308 4.338158 23 O 3.503231 3.517994 3.518021 3.503149 3.065607 6 7 8 9 10 6 H 0.000000 7 H 2.929633 0.000000 8 H 2.303576 1.807443 0.000000 9 C 3.469121 3.329321 3.950238 0.000000 10 H 4.330323 4.421934 4.918949 1.120952 0.000000 11 C 3.950119 2.740332 3.469160 1.549320 2.217546 12 H 4.918718 3.755087 4.330280 2.217584 2.363027 13 H 4.170527 2.532947 2.510796 3.501863 4.201991 14 H 2.510687 4.186209 4.170685 2.191900 2.506226 15 C 3.252297 3.429912 2.735548 2.833351 3.264321 16 H 4.113459 4.231029 3.295477 3.846837 4.132551 17 C 2.735479 3.855689 3.252805 2.438228 2.734739 18 H 3.295460 4.896502 4.114048 3.274040 3.294981 19 C 3.967377 3.443122 4.583190 1.510855 2.153038 20 C 4.582982 2.564937 3.967023 2.413370 3.168231 21 O 4.435462 4.337776 5.463365 2.509033 2.887355 22 O 5.463557 2.936819 4.435489 3.624801 4.332934 23 O 4.596639 3.065361 4.596516 2.399339 3.126477 11 12 13 14 15 11 C 0.000000 12 H 1.120932 0.000000 13 H 2.191824 2.505980 0.000000 14 H 3.501898 4.202032 4.814312 0.000000 15 C 2.438331 2.734779 2.192713 3.358355 0.000000 16 H 3.274191 3.295090 2.477139 4.336718 1.093086 17 C 2.833226 3.264037 3.358358 2.192728 1.344021 18 H 3.846677 4.132214 4.336723 2.477129 2.175368 19 C 2.413394 3.168263 4.380351 2.860475 4.195347 20 C 1.510831 2.153181 2.860257 4.380305 3.811500 21 O 3.624818 4.333118 5.561072 3.107901 5.218325 22 O 2.509006 2.887253 3.107892 5.561172 4.614540 23 O 2.399332 3.126558 4.085813 4.085898 4.607735 16 17 18 19 20 16 H 0.000000 17 C 2.175354 0.000000 18 H 2.631933 1.093074 0.000000 19 C 5.237709 3.811554 4.627728 0.000000 20 C 4.627738 4.195169 5.237508 2.286013 0.000000 21 O 6.283652 4.614462 5.277951 1.219864 3.403886 22 O 5.278060 5.218300 6.283578 3.403892 1.219874 23 O 5.569011 4.607685 5.568922 1.398446 1.398434 21 22 23 21 O 0.000000 22 O 4.417464 0.000000 23 O 2.218923 2.218907 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 -1.027395 0.762794 1.405707 2 6 0 -1.122835 1.289492 -0.033019 3 6 0 -1.122880 -1.289487 -0.032900 4 6 0 -1.027300 -0.762771 1.405743 5 1 0 -0.091515 1.153829 1.882225 6 1 0 -1.895467 1.151740 1.995373 7 1 0 -0.091305 -1.153675 1.882176 8 1 0 -1.895182 -1.151835 1.995641 9 6 0 0.087669 0.774661 -0.825936 10 1 0 0.056383 1.181464 -1.869998 11 6 0 0.087657 -0.774659 -0.825911 12 1 0 0.056221 -1.181563 -1.869908 13 1 0 -1.150425 -2.407147 -0.047304 14 1 0 -1.150504 2.407165 -0.047294 15 6 0 -2.342858 -0.672022 -0.660031 16 1 0 -3.133413 -1.315984 -1.053951 17 6 0 -2.342759 0.671999 -0.660304 18 1 0 -3.133224 1.315949 -1.054389 19 6 0 1.411100 1.143014 -0.197026 20 6 0 1.410954 -1.142999 -0.196768 21 8 0 1.949433 2.208732 0.052995 22 8 0 1.949513 -2.208733 0.052745 23 8 0 2.146094 -0.000009 0.133022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962056 0.9033808 0.6744864 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3910366712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\3\iii_exo_am1_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159909208355 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.01D-04 Max=4.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-06 Max=3.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=8.10D-07 Max=6.53D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.12D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.34D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59351 -1.48295 -1.45389 -1.37372 -1.21542 Alpha occ. eigenvalues -- -1.21108 -1.17972 -0.97504 -0.90161 -0.87242 Alpha occ. eigenvalues -- -0.84121 -0.79483 -0.69158 -0.68124 -0.66654 Alpha occ. eigenvalues -- -0.66012 -0.63043 -0.59976 -0.58575 -0.56734 Alpha occ. eigenvalues -- -0.55266 -0.54987 -0.53140 -0.51672 -0.51230 Alpha occ. eigenvalues -- -0.50696 -0.48910 -0.46004 -0.44736 -0.44300 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41801 -0.38788 Alpha virt. eigenvalues -- 0.00601 0.01997 0.03490 0.05511 0.07889 Alpha virt. eigenvalues -- 0.08987 0.09106 0.10258 0.11279 0.12026 Alpha virt. eigenvalues -- 0.12498 0.12504 0.12753 0.13202 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14482 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16073 0.16578 0.16663 0.17934 0.18794 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164490 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066983 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066985 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164496 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.902753 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901346 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.902767 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901344 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136905 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857651 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.136929 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857625 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.877478 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877475 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.163535 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854461 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.163549 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854456 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694752 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694744 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254952 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254965 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.249358 Mulliken charges: 1 1 C -0.164490 2 C -0.066983 3 C -0.066985 4 C -0.164496 5 H 0.097247 6 H 0.098654 7 H 0.097233 8 H 0.098656 9 C -0.136905 10 H 0.142349 11 C -0.136929 12 H 0.142375 13 H 0.122522 14 H 0.122525 15 C -0.163535 16 H 0.145539 17 C -0.163549 18 H 0.145544 19 C 0.305248 20 C 0.305256 21 O -0.254952 22 O -0.254965 23 O -0.249358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031410 2 C 0.055542 3 C 0.055537 4 C 0.031393 9 C 0.005444 11 C 0.005446 15 C -0.017996 17 C -0.018005 19 C 0.305248 20 C 0.305256 21 O -0.254952 22 O -0.254965 23 O -0.249358 APT charges: 1 1 C -0.061386 2 C 0.035649 3 C 0.035668 4 C -0.061405 5 H 0.041471 6 H 0.046328 7 H 0.041451 8 H 0.046338 9 C -0.163189 10 H 0.091419 11 C -0.163249 12 H 0.091433 13 H 0.064888 14 H 0.064893 15 C -0.149146 16 H 0.129769 17 C -0.149179 18 H 0.129774 19 C 1.132359 20 C 1.132366 21 O -0.714172 22 O -0.714175 23 O -0.907887 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026412 2 C 0.100542 3 C 0.100555 4 C 0.026384 9 C -0.071769 11 C -0.071816 15 C -0.019377 17 C -0.019405 19 C 1.132359 20 C 1.132366 21 O -0.714172 22 O -0.714175 23 O -0.907887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9894 Y= 0.0001 Z= -1.6547 Tot= 5.2566 N-N= 4.753910366712D+02 E-N=-8.523906142669D+02 KE=-4.740322476241D+01 Exact polarizability: 81.381 0.000 110.530 10.204 -0.001 56.686 Approx polarizability: 55.276 0.000 94.382 8.914 0.000 39.330 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8785 -4.8362 -4.5000 -0.0027 0.0610 0.0674 Low frequencies --- 70.5313 148.5827 168.7672 Diagonal vibrational polarizability: 9.6905687 15.3369252 8.7691479 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 -- 70.5311 148.5827 168.7672 Red. masses -- 5.1783 11.0210 6.0642 Frc consts -- 0.0152 0.1434 0.1018 IR Inten -- 0.1452 4.1045 1.9523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.19 -0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 2 6 -0.03 0.03 -0.13 -0.04 0.00 0.05 0.05 0.00 -0.07 3 6 0.03 0.03 0.13 -0.04 0.00 0.05 0.05 0.00 -0.07 4 6 0.07 0.19 0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 5 1 -0.13 0.32 -0.05 -0.21 -0.01 0.14 0.30 0.00 -0.20 6 1 -0.14 0.17 -0.16 -0.23 0.00 -0.02 0.32 0.00 0.04 7 1 0.13 0.32 0.05 -0.21 0.01 0.14 0.30 0.00 -0.20 8 1 0.14 0.17 0.16 -0.23 0.00 -0.02 0.32 0.00 0.04 9 6 0.02 -0.03 -0.02 0.00 0.00 0.12 0.00 0.00 -0.15 10 1 0.12 -0.06 -0.03 0.00 -0.01 0.11 0.03 0.03 -0.13 11 6 -0.02 -0.03 0.02 0.00 0.00 0.12 0.00 0.00 -0.15 12 1 -0.12 -0.06 0.03 0.00 0.02 0.11 0.03 -0.03 -0.13 13 1 0.06 0.03 0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 14 1 -0.06 0.03 -0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 15 6 0.01 -0.06 0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 16 1 0.01 -0.12 0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 17 6 -0.01 -0.06 -0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 18 1 -0.01 -0.12 -0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 19 6 -0.03 -0.05 0.09 0.02 0.00 0.06 -0.07 0.00 0.02 20 6 0.03 -0.05 -0.09 0.02 0.00 0.06 -0.07 0.00 0.02 21 8 -0.08 -0.06 0.25 0.23 0.00 -0.39 -0.08 0.01 -0.01 22 8 0.08 -0.06 -0.25 0.23 0.00 -0.39 -0.08 -0.01 -0.01 23 8 0.00 -0.06 0.00 -0.13 0.00 0.39 -0.22 0.00 0.35 4 5 6 A A A Frequencies -- 195.9797 267.3721 343.3239 Red. masses -- 3.1629 2.4002 5.6501 Frc consts -- 0.0716 0.1011 0.3924 IR Inten -- 1.4325 0.6718 11.1373 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 -0.01 -0.13 -0.02 0.02 -0.03 0.00 -0.11 2 6 0.08 0.00 -0.01 0.05 0.02 0.03 -0.07 0.00 -0.11 3 6 -0.08 0.00 0.01 -0.05 0.02 -0.03 -0.07 0.00 -0.11 4 6 -0.16 -0.01 0.01 0.13 -0.02 -0.02 -0.03 0.00 -0.11 5 1 0.32 -0.20 -0.15 -0.32 0.14 0.24 -0.02 0.00 -0.13 6 1 0.34 0.19 0.11 -0.35 -0.21 -0.16 -0.02 0.00 -0.08 7 1 -0.32 -0.20 0.15 0.32 0.14 -0.24 -0.02 0.00 -0.13 8 1 -0.34 0.19 -0.11 0.35 -0.21 0.16 -0.02 0.00 -0.08 9 6 0.00 -0.09 -0.06 0.00 -0.07 0.00 -0.01 0.01 -0.03 10 1 -0.02 -0.17 -0.08 -0.03 -0.09 -0.01 0.06 -0.01 -0.04 11 6 0.00 -0.09 0.06 0.00 -0.07 0.00 -0.01 -0.01 -0.03 12 1 0.02 -0.16 0.08 0.03 -0.09 0.01 0.06 0.01 -0.04 13 1 -0.16 0.00 0.01 -0.17 0.02 -0.05 -0.09 0.00 -0.15 14 1 0.16 0.00 -0.01 0.17 0.02 0.05 -0.09 0.00 -0.15 15 6 -0.02 0.08 -0.03 -0.02 0.12 0.01 -0.20 0.00 0.12 16 1 -0.05 0.13 -0.06 -0.06 0.17 0.01 -0.33 0.00 0.39 17 6 0.02 0.08 0.03 0.02 0.12 -0.01 -0.20 0.00 0.12 18 1 0.05 0.13 0.06 0.06 0.17 -0.01 -0.33 0.00 0.39 19 6 -0.03 -0.02 -0.04 -0.02 -0.04 -0.02 0.01 0.01 0.01 20 6 0.03 -0.02 0.04 0.02 -0.04 0.02 0.01 -0.01 0.01 21 8 -0.17 0.03 0.05 -0.11 0.00 -0.03 0.26 -0.13 0.10 22 8 0.17 0.03 -0.05 0.11 0.00 0.03 0.26 0.13 0.10 23 8 0.00 0.02 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 7 8 9 A A A Frequencies -- 386.3542 404.8093 451.1373 Red. masses -- 3.5914 2.8610 4.6254 Frc consts -- 0.3158 0.2762 0.5546 IR Inten -- 0.1005 5.9871 9.1980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 -0.06 0.11 0.00 0.04 -0.10 0.00 0.09 2 6 0.08 -0.05 -0.07 -0.08 0.00 0.06 0.12 0.00 0.07 3 6 -0.08 -0.05 0.07 -0.08 0.00 0.06 0.12 0.00 0.07 4 6 0.00 -0.14 0.06 0.11 0.00 0.04 -0.10 0.00 0.09 5 1 -0.02 -0.13 -0.02 0.22 -0.02 -0.14 -0.23 0.02 0.30 6 1 -0.04 -0.12 -0.14 0.25 0.01 0.22 -0.26 -0.02 -0.13 7 1 0.02 -0.13 0.02 0.22 0.02 -0.14 -0.23 -0.02 0.30 8 1 0.04 -0.12 0.14 0.25 -0.01 0.22 -0.26 0.02 -0.13 9 6 0.07 0.02 -0.06 -0.08 0.02 0.04 -0.02 0.01 -0.16 10 1 0.09 -0.04 -0.08 -0.11 0.00 0.04 -0.20 0.03 -0.14 11 6 -0.07 0.02 0.06 -0.08 -0.02 0.04 -0.02 -0.01 -0.16 12 1 -0.09 -0.04 0.08 -0.11 0.00 0.04 -0.20 -0.03 -0.14 13 1 -0.07 -0.04 -0.05 -0.13 0.00 0.10 0.16 0.00 0.11 14 1 0.07 -0.04 0.05 -0.13 0.00 0.10 0.16 0.00 0.11 15 6 -0.12 0.01 0.19 0.02 0.00 -0.14 0.13 0.00 0.04 16 1 -0.29 0.04 0.47 0.16 0.00 -0.42 0.16 0.00 0.00 17 6 0.12 0.01 -0.19 0.02 0.00 -0.14 0.13 0.00 0.04 18 1 0.30 0.04 -0.47 0.16 0.00 -0.42 0.16 0.00 0.00 19 6 0.05 0.07 -0.04 -0.07 0.01 0.00 -0.04 0.01 -0.17 20 6 -0.05 0.07 0.04 -0.07 -0.01 0.00 -0.04 -0.01 -0.17 21 8 0.05 0.06 0.05 0.09 -0.07 0.03 0.06 -0.10 0.08 22 8 -0.05 0.06 -0.05 0.09 0.07 0.03 0.06 0.10 0.08 23 8 0.00 0.05 0.00 -0.09 0.00 -0.05 -0.19 0.00 0.02 10 11 12 A A A Frequencies -- 504.2679 585.6878 629.4339 Red. masses -- 3.7714 4.3097 4.7666 Frc consts -- 0.5650 0.8710 1.1126 IR Inten -- 6.0213 7.6513 0.0018 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.02 0.07 0.03 0.00 -0.12 -0.15 2 6 -0.05 0.03 0.03 0.16 -0.09 -0.01 -0.02 0.00 -0.14 3 6 0.05 0.03 -0.03 -0.16 -0.09 0.01 0.02 0.00 0.14 4 6 -0.03 0.01 -0.02 -0.02 0.07 -0.03 0.00 -0.12 0.15 5 1 0.11 -0.05 -0.09 -0.08 0.09 0.20 0.01 -0.08 -0.21 6 1 0.14 0.05 0.15 -0.10 0.09 -0.15 0.00 -0.06 -0.18 7 1 -0.11 -0.05 0.09 0.08 0.09 -0.20 -0.01 -0.08 0.21 8 1 -0.14 0.05 -0.15 0.10 0.09 0.15 0.00 -0.06 0.18 9 6 0.01 0.05 0.13 0.13 -0.06 0.06 0.00 -0.08 -0.01 10 1 0.14 0.23 0.19 0.29 -0.01 0.07 0.26 -0.14 -0.03 11 6 -0.01 0.05 -0.13 -0.13 -0.06 -0.06 0.00 -0.08 0.01 12 1 -0.14 0.23 -0.19 -0.29 -0.01 -0.07 -0.26 -0.14 0.03 13 1 0.09 0.03 -0.05 -0.15 -0.08 0.14 -0.13 0.00 0.08 14 1 -0.09 0.03 0.05 0.15 -0.08 -0.14 0.13 0.00 -0.08 15 6 -0.05 0.01 0.13 -0.08 -0.10 -0.12 0.13 0.13 -0.01 16 1 -0.17 -0.02 0.40 -0.07 0.02 -0.34 0.28 0.06 -0.23 17 6 0.05 0.01 -0.13 0.08 -0.10 0.12 -0.13 0.13 0.01 18 1 0.17 -0.02 -0.40 0.07 0.02 0.34 -0.28 0.06 0.23 19 6 -0.02 -0.09 0.19 0.11 0.02 0.14 -0.11 0.04 0.22 20 6 0.02 -0.09 -0.19 -0.11 0.02 -0.14 0.11 0.04 -0.22 21 8 -0.10 0.02 -0.11 0.01 0.13 -0.02 0.07 0.01 -0.04 22 8 0.10 0.02 0.11 -0.01 0.13 0.02 -0.07 0.01 0.04 23 8 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 13 14 15 A A A Frequencies -- 651.6358 652.7852 692.2651 Red. masses -- 4.8649 7.2667 12.0537 Frc consts -- 1.2171 1.8244 3.4034 IR Inten -- 5.6240 10.3257 1.7043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.12 -0.02 -0.02 0.14 -0.01 -0.01 0.04 2 6 -0.01 0.06 -0.09 -0.08 -0.22 0.05 -0.03 -0.09 0.00 3 6 0.01 0.06 0.09 -0.08 0.22 0.05 -0.03 0.09 0.00 4 6 0.01 -0.10 0.12 -0.02 0.02 0.13 -0.01 0.01 0.04 5 1 -0.03 -0.06 -0.12 0.08 -0.01 -0.06 0.06 -0.02 -0.07 6 1 -0.06 -0.10 -0.18 0.11 0.10 0.23 0.07 0.06 0.10 7 1 0.03 -0.06 0.12 0.08 0.01 -0.06 0.06 0.02 -0.07 8 1 0.06 -0.10 0.19 0.11 -0.10 0.23 0.07 -0.06 0.10 9 6 0.09 0.20 -0.07 0.04 -0.04 -0.08 0.10 0.06 0.05 10 1 0.18 0.25 -0.04 -0.17 0.08 -0.02 -0.10 -0.12 -0.01 11 6 -0.09 0.20 0.07 0.04 0.04 -0.08 0.10 -0.06 0.05 12 1 -0.18 0.25 0.04 -0.17 -0.09 -0.03 -0.10 0.12 -0.01 13 1 0.13 0.05 -0.04 -0.09 0.21 0.07 -0.09 0.09 0.01 14 1 -0.13 0.05 0.04 -0.09 -0.21 0.06 -0.10 -0.09 0.01 15 6 0.07 0.00 -0.05 -0.19 0.00 -0.08 -0.08 0.00 -0.03 16 1 0.25 -0.07 -0.29 -0.03 -0.13 -0.19 -0.08 -0.06 0.05 17 6 -0.07 0.00 0.05 -0.19 0.00 -0.08 -0.08 0.00 -0.03 18 1 -0.25 -0.07 0.29 -0.02 0.13 -0.19 -0.08 0.05 0.05 19 6 0.17 -0.10 -0.07 0.20 -0.09 -0.22 0.11 0.36 -0.13 20 6 -0.17 -0.09 0.06 0.20 0.09 -0.23 0.11 -0.36 -0.13 21 8 -0.11 0.03 -0.02 -0.04 -0.04 0.05 0.10 0.39 0.09 22 8 0.11 0.03 0.02 -0.04 0.04 0.05 0.10 -0.39 0.09 23 8 0.00 -0.16 0.00 0.18 0.00 0.21 -0.33 0.00 -0.08 16 17 18 A A A Frequencies -- 733.5248 805.1584 826.2026 Red. masses -- 5.1026 5.1750 1.3181 Frc consts -- 1.6176 1.9766 0.5301 IR Inten -- 7.1738 6.6316 26.3356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.12 0.06 -0.01 -0.02 0.06 0.00 -0.04 2 6 -0.06 0.25 0.02 0.11 0.04 -0.01 -0.02 0.02 0.01 3 6 -0.06 -0.25 0.02 -0.11 0.04 0.01 -0.02 -0.02 0.01 4 6 -0.05 -0.02 -0.12 -0.06 -0.01 0.02 0.06 0.00 -0.04 5 1 0.11 -0.16 -0.25 -0.09 -0.03 0.27 -0.16 0.20 0.19 6 1 0.12 0.03 0.11 -0.14 0.01 -0.29 -0.19 -0.23 -0.22 7 1 0.11 0.16 -0.25 0.09 -0.03 -0.27 -0.16 -0.20 0.19 8 1 0.12 -0.02 0.11 0.13 0.01 0.29 -0.19 0.23 -0.22 9 6 -0.06 0.02 0.13 -0.03 0.18 -0.16 -0.01 0.00 0.00 10 1 -0.24 -0.17 0.05 0.06 0.18 -0.15 -0.01 -0.01 0.00 11 6 -0.06 -0.02 0.13 0.03 0.18 0.16 -0.01 0.00 0.00 12 1 -0.24 0.17 0.05 -0.06 0.18 0.15 -0.01 0.01 0.00 13 1 -0.11 -0.24 -0.01 0.08 0.04 -0.07 -0.05 -0.02 -0.02 14 1 -0.11 0.24 -0.01 -0.08 0.04 0.07 -0.05 0.02 -0.02 15 6 0.08 -0.01 0.05 -0.14 -0.09 -0.07 -0.05 0.00 0.06 16 1 -0.04 0.16 0.01 -0.20 0.05 -0.14 0.20 0.00 -0.45 17 6 0.08 0.01 0.05 0.14 -0.09 0.07 -0.05 0.00 0.06 18 1 -0.04 -0.16 0.01 0.20 0.05 0.14 0.20 0.00 -0.45 19 6 0.12 -0.02 -0.20 -0.22 -0.02 0.08 0.02 0.01 -0.01 20 6 0.12 0.02 -0.20 0.22 -0.02 -0.08 0.02 -0.01 -0.01 21 8 -0.03 0.00 0.04 -0.02 -0.12 -0.05 0.01 0.02 0.01 22 8 -0.03 0.00 0.04 0.02 -0.12 0.05 0.01 -0.02 0.01 23 8 0.03 0.00 0.12 0.00 0.06 0.00 0.02 0.00 0.01 19 20 21 A A A Frequencies -- 853.5254 961.0903 971.6153 Red. masses -- 1.5181 2.8217 1.6961 Frc consts -- 0.6516 1.5356 0.9434 IR Inten -- 20.9002 15.3427 0.4668 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 0.03 2 6 0.00 -0.01 0.00 0.08 -0.10 -0.04 -0.01 0.02 0.00 3 6 0.00 0.01 0.00 0.08 0.10 -0.04 0.01 0.02 0.00 4 6 0.08 0.00 0.01 0.00 -0.01 -0.04 -0.03 0.00 -0.03 5 1 -0.15 0.26 0.20 0.05 -0.09 -0.06 -0.03 -0.04 0.16 6 1 -0.17 -0.25 -0.18 0.04 0.16 -0.10 -0.04 -0.04 -0.04 7 1 -0.15 -0.26 0.20 0.05 0.09 -0.06 0.03 -0.04 -0.16 8 1 -0.17 0.25 -0.18 0.04 -0.16 -0.10 0.05 -0.05 0.04 9 6 -0.02 0.00 0.07 0.03 -0.10 0.18 0.01 0.00 -0.07 10 1 -0.07 -0.07 0.04 -0.02 -0.35 0.06 0.09 -0.14 -0.11 11 6 -0.02 0.00 0.07 0.03 0.10 0.18 -0.01 0.00 0.07 12 1 -0.07 0.07 0.04 -0.02 0.35 0.06 -0.09 -0.14 0.11 13 1 -0.07 0.01 0.03 0.30 0.09 -0.27 0.00 0.02 0.01 14 1 -0.07 -0.01 0.03 0.30 -0.09 -0.27 0.00 0.02 -0.01 15 6 0.01 0.00 -0.09 -0.03 0.00 0.03 0.10 0.00 -0.11 16 1 -0.22 -0.02 0.40 0.18 -0.15 -0.13 -0.19 -0.09 0.59 17 6 0.01 0.00 -0.09 -0.03 0.00 0.03 -0.10 0.00 0.11 18 1 -0.22 0.02 0.40 0.18 0.15 -0.13 0.19 -0.09 -0.59 19 6 0.01 -0.01 -0.04 -0.02 -0.02 -0.06 0.02 0.00 0.03 20 6 0.01 0.01 -0.04 -0.02 0.02 -0.06 -0.02 0.00 -0.03 21 8 -0.01 -0.02 0.00 -0.03 -0.06 0.00 0.01 0.02 0.00 22 8 -0.01 0.02 0.00 -0.03 0.06 0.00 -0.01 0.02 0.00 23 8 -0.01 0.00 0.01 -0.10 0.00 -0.02 0.00 -0.04 0.00 22 23 24 A A A Frequencies -- 993.9519 1020.8663 1029.0426 Red. masses -- 1.9636 5.0648 1.5980 Frc consts -- 1.1430 3.1099 0.9970 IR Inten -- 0.7002 0.0738 0.1554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.11 0.00 -0.08 -0.12 -0.12 0.00 -0.01 2 6 -0.01 0.10 -0.01 0.01 0.30 -0.01 -0.02 -0.02 0.00 3 6 0.01 0.10 0.01 -0.01 0.30 0.01 0.02 -0.02 0.00 4 6 0.02 -0.01 -0.11 0.00 -0.08 0.12 0.12 0.00 0.01 5 1 0.02 -0.12 0.12 0.03 -0.19 -0.09 0.08 0.12 -0.44 6 1 0.04 -0.17 0.29 -0.04 -0.17 -0.11 0.13 -0.06 0.36 7 1 -0.02 -0.12 -0.12 -0.03 -0.19 0.09 -0.08 0.12 0.44 8 1 -0.04 -0.17 -0.29 0.04 -0.17 0.11 -0.13 -0.06 -0.36 9 6 0.03 -0.02 -0.09 -0.02 -0.10 0.16 0.02 0.01 -0.05 10 1 0.17 -0.31 -0.20 -0.06 -0.23 0.10 0.05 -0.04 -0.07 11 6 -0.03 -0.02 0.09 0.02 -0.10 -0.16 -0.02 0.01 0.05 12 1 -0.17 -0.31 0.20 0.06 -0.23 -0.10 -0.05 -0.04 0.07 13 1 0.02 0.08 0.02 0.02 0.28 0.17 0.00 -0.01 0.01 14 1 -0.02 0.08 -0.02 -0.02 0.28 -0.17 0.00 -0.01 -0.01 15 6 -0.02 -0.02 0.08 -0.12 -0.11 -0.11 -0.05 0.00 -0.07 16 1 0.25 -0.19 -0.20 -0.16 -0.16 0.08 -0.25 0.18 0.02 17 6 0.02 -0.02 -0.08 0.12 -0.11 0.11 0.05 0.00 0.07 18 1 -0.25 -0.19 0.20 0.16 -0.16 -0.08 0.25 0.18 -0.02 19 6 0.01 0.00 0.04 0.01 0.01 -0.04 0.00 0.00 0.02 20 6 -0.01 0.00 -0.04 -0.01 0.01 0.04 0.00 0.00 -0.02 21 8 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 8 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1036.8247 1083.4129 1087.0970 Red. masses -- 1.9621 1.8065 1.7803 Frc consts -- 1.2428 1.2493 1.2396 IR Inten -- 1.1243 4.9963 6.8244 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 0.14 -0.03 -0.01 0.06 -0.01 -0.02 -0.01 2 6 -0.03 0.06 -0.07 0.02 0.00 -0.04 -0.01 -0.03 -0.01 3 6 -0.03 -0.06 -0.07 -0.02 0.00 0.04 -0.01 0.03 -0.01 4 6 0.01 -0.11 0.14 0.03 -0.01 -0.06 -0.01 0.02 -0.01 5 1 -0.02 0.21 0.08 0.03 -0.10 0.03 0.00 0.03 -0.06 6 1 0.01 0.09 0.13 0.04 -0.06 0.17 0.00 -0.02 0.01 7 1 -0.02 -0.21 0.08 -0.03 -0.10 -0.03 0.00 -0.03 -0.06 8 1 0.01 -0.09 0.13 -0.04 -0.06 -0.17 0.00 0.02 0.01 9 6 0.02 -0.02 -0.02 0.07 0.01 0.05 0.09 0.09 0.05 10 1 0.20 -0.14 -0.07 0.49 0.28 0.12 0.42 0.24 0.10 11 6 0.02 0.02 -0.02 -0.07 0.01 -0.05 0.09 -0.09 0.05 12 1 0.20 0.14 -0.07 -0.49 0.28 -0.12 0.42 -0.24 0.10 13 1 -0.07 -0.05 -0.51 -0.15 0.00 0.21 -0.46 0.04 0.07 14 1 -0.07 0.05 -0.51 0.15 0.00 -0.21 -0.46 -0.04 0.07 15 6 0.00 0.01 0.00 0.04 0.01 -0.01 0.02 0.02 0.03 16 1 -0.10 0.17 -0.08 0.06 -0.09 0.11 0.06 0.01 -0.01 17 6 0.00 -0.01 0.00 -0.04 0.01 0.01 0.02 -0.02 0.03 18 1 -0.10 -0.17 -0.08 -0.06 -0.09 -0.11 0.06 -0.01 -0.01 19 6 0.00 0.00 -0.01 -0.03 -0.01 -0.07 0.01 -0.03 -0.04 20 6 0.00 0.00 -0.01 0.03 -0.01 0.07 0.01 0.03 -0.04 21 8 0.00 0.00 0.00 -0.02 -0.06 0.00 -0.03 -0.05 -0.01 22 8 0.00 0.00 0.00 0.02 -0.06 0.00 -0.03 0.05 -0.01 23 8 -0.01 0.00 0.00 0.00 0.12 0.00 -0.08 0.00 -0.03 28 29 30 A A A Frequencies -- 1121.7481 1124.7046 1131.8567 Red. masses -- 1.3899 1.1549 1.1915 Frc consts -- 1.0304 0.8607 0.8994 IR Inten -- 4.0824 2.3244 0.1201 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.04 0.03 0.03 0.01 -0.05 0.00 -0.01 2 6 0.01 0.07 -0.01 0.03 0.01 0.00 0.05 0.02 0.01 3 6 0.01 -0.07 -0.01 0.03 -0.01 0.00 -0.05 0.02 -0.01 4 6 0.02 0.04 0.04 0.03 -0.03 0.01 0.05 0.00 0.01 5 1 0.01 -0.19 0.19 0.03 -0.31 0.27 0.04 -0.10 -0.08 6 1 0.01 0.06 -0.03 0.00 0.36 -0.26 0.05 0.15 0.03 7 1 0.01 0.19 0.19 0.03 0.31 0.27 -0.04 -0.10 0.08 8 1 0.01 -0.06 -0.03 0.00 -0.36 -0.26 -0.05 0.15 -0.03 9 6 0.02 0.01 0.00 -0.03 0.04 0.00 -0.01 0.02 -0.02 10 1 0.36 -0.13 -0.06 -0.08 -0.01 -0.02 -0.22 0.12 0.03 11 6 0.02 -0.01 0.00 -0.03 -0.04 0.00 0.01 0.02 0.02 12 1 0.36 0.13 -0.06 -0.08 0.01 -0.02 0.22 0.12 -0.03 13 1 0.28 -0.07 0.34 -0.27 -0.01 -0.07 -0.52 0.03 -0.13 14 1 0.28 0.07 0.34 -0.27 0.01 -0.07 0.52 0.03 0.13 15 6 -0.07 -0.02 -0.03 -0.02 0.01 -0.02 0.02 -0.03 0.00 16 1 -0.17 0.13 -0.09 0.08 -0.16 0.04 0.15 -0.25 0.09 17 6 -0.07 0.02 -0.03 -0.02 -0.01 -0.02 -0.02 -0.03 0.00 18 1 -0.17 -0.13 -0.09 0.08 0.16 0.04 -0.15 -0.25 -0.09 19 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 20 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 21 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.03 0.00 -0.01 0.02 0.00 0.01 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 1148.7161 1154.8265 1167.1843 Red. masses -- 1.1683 1.1608 1.1189 Frc consts -- 0.9083 0.9121 0.8981 IR Inten -- 0.5591 2.3580 1.2586 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.02 0.02 -0.03 0.01 -0.01 -0.01 2 6 0.01 0.03 0.02 -0.01 0.01 0.05 -0.01 -0.05 -0.01 3 6 0.01 -0.03 0.02 0.01 0.01 -0.05 -0.01 0.05 -0.01 4 6 0.01 -0.04 -0.01 -0.02 0.02 0.03 0.01 0.01 -0.01 5 1 0.00 -0.01 0.04 -0.03 0.23 -0.10 0.01 -0.08 0.05 6 1 0.01 0.02 0.00 -0.01 0.01 -0.05 -0.02 0.14 -0.16 7 1 0.00 0.01 0.04 0.03 0.23 0.11 0.01 0.08 0.05 8 1 0.01 -0.02 0.00 0.01 0.01 0.05 -0.02 -0.14 -0.16 9 6 0.00 0.01 0.02 0.03 -0.02 0.00 0.00 -0.02 0.02 10 1 0.01 0.55 0.23 0.29 -0.10 -0.03 -0.15 0.17 0.09 11 6 0.00 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.02 0.02 12 1 0.01 -0.55 0.23 -0.29 -0.10 0.03 -0.15 -0.17 0.09 13 1 0.31 -0.04 -0.17 0.01 0.01 -0.56 0.00 0.05 -0.03 14 1 0.31 0.04 -0.17 -0.01 0.01 0.56 0.00 -0.05 -0.03 15 6 -0.04 -0.01 -0.03 0.00 -0.01 0.00 0.03 0.01 0.02 16 1 0.02 -0.12 0.03 0.07 -0.11 0.03 -0.30 0.52 -0.15 17 6 -0.04 0.01 -0.03 0.00 -0.01 0.00 0.03 -0.01 0.02 18 1 0.02 0.12 0.03 -0.07 -0.11 -0.03 -0.30 -0.52 -0.15 19 6 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 20 6 0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.03 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1171.5339 1218.7359 1241.6102 Red. masses -- 1.1812 1.1798 2.2769 Frc consts -- 0.9551 1.0325 2.0681 IR Inten -- 0.1811 1.2456 0.3871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.00 0.06 0.02 -0.01 0.04 0.01 2 6 -0.01 0.00 0.01 0.00 -0.01 -0.04 0.06 0.04 -0.01 3 6 0.01 0.00 -0.01 0.00 0.01 -0.04 0.06 -0.04 -0.01 4 6 0.09 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.04 0.01 5 1 0.05 -0.41 0.09 0.00 0.38 -0.25 -0.02 0.09 -0.02 6 1 0.03 0.46 -0.13 -0.02 0.35 -0.21 0.04 -0.04 0.14 7 1 -0.05 -0.41 -0.09 0.00 -0.38 -0.25 -0.02 -0.09 -0.02 8 1 -0.03 0.46 0.13 -0.02 -0.35 -0.21 0.04 0.04 0.14 9 6 0.00 0.00 0.01 -0.03 0.03 0.01 0.15 0.13 0.01 10 1 0.13 -0.11 -0.04 0.02 0.02 0.01 -0.60 -0.12 -0.06 11 6 0.00 0.00 -0.01 -0.03 -0.03 0.01 0.15 -0.13 0.01 12 1 -0.13 -0.11 0.04 0.02 -0.02 0.01 -0.61 0.12 -0.06 13 1 0.19 -0.01 -0.12 0.09 -0.01 0.33 0.03 -0.04 0.07 14 1 -0.19 -0.01 0.12 0.09 0.01 0.33 0.03 0.04 0.07 15 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.07 -0.01 -0.02 16 1 -0.04 0.06 -0.02 0.04 -0.03 -0.01 -0.10 0.06 -0.09 17 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.07 0.01 -0.02 18 1 0.04 0.06 0.02 0.04 0.03 -0.01 -0.10 -0.06 -0.09 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.04 20 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 23 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.02 37 38 39 A A A Frequencies -- 1256.3896 1285.2750 1302.6274 Red. masses -- 1.9800 1.5850 2.7743 Frc consts -- 1.8415 1.5427 2.7736 IR Inten -- 130.5043 64.1667 178.2415 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.02 0.01 2 6 -0.08 0.01 -0.01 0.04 0.02 0.01 0.09 -0.04 0.02 3 6 0.08 0.01 0.01 -0.04 0.02 -0.01 -0.09 -0.04 -0.01 4 6 -0.02 0.00 -0.01 0.02 0.00 0.01 0.01 -0.02 -0.01 5 1 -0.01 -0.02 0.07 0.01 -0.02 -0.03 0.00 0.17 -0.16 6 1 -0.03 0.01 -0.06 0.01 -0.01 0.04 0.03 0.08 0.00 7 1 0.01 -0.02 -0.07 -0.01 -0.02 0.03 0.00 0.17 0.16 8 1 0.03 0.01 0.06 -0.01 -0.01 -0.04 -0.03 0.07 -0.01 9 6 -0.09 -0.02 -0.01 0.00 -0.10 -0.07 0.03 0.08 0.11 10 1 0.43 0.16 0.04 -0.01 0.49 0.17 0.10 -0.41 -0.11 11 6 0.09 -0.02 0.01 0.00 -0.10 0.07 -0.02 0.09 -0.11 12 1 -0.42 0.16 -0.04 0.01 0.49 -0.17 -0.09 -0.40 0.11 13 1 -0.39 0.02 -0.05 0.36 0.01 -0.05 0.10 -0.04 0.17 14 1 0.39 0.02 0.05 -0.36 0.01 0.05 -0.10 -0.04 -0.16 15 6 -0.01 -0.04 0.01 -0.03 0.03 -0.02 -0.01 0.04 -0.02 16 1 -0.17 0.22 -0.10 0.14 -0.22 0.07 0.20 -0.30 0.12 17 6 0.01 -0.04 -0.01 0.03 0.03 0.02 0.01 0.04 0.01 18 1 0.17 0.22 0.10 -0.14 -0.22 -0.07 -0.20 -0.30 -0.12 19 6 -0.04 0.07 -0.05 -0.03 0.04 -0.01 -0.11 0.10 -0.06 20 6 0.04 0.07 0.05 0.03 0.04 0.01 0.11 0.10 0.06 21 8 0.01 0.03 0.01 0.01 0.02 0.00 -0.01 0.00 0.00 22 8 -0.01 0.03 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 23 8 0.00 -0.16 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 40 41 42 A A A Frequencies -- 1304.5115 1316.1729 1339.6926 Red. masses -- 6.6629 2.2329 2.6861 Frc consts -- 6.6805 2.2790 2.8404 IR Inten -- 5.8036 11.3909 2.6497 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.25 -0.16 0.01 -0.03 -0.06 0.00 0.05 -0.06 2 6 -0.10 0.01 0.30 -0.07 -0.01 0.19 0.00 -0.08 0.10 3 6 -0.09 -0.01 0.30 0.07 -0.01 -0.19 0.00 0.08 0.10 4 6 0.01 -0.25 -0.16 -0.01 -0.03 0.06 0.00 -0.05 -0.06 5 1 -0.02 0.06 0.03 -0.02 0.11 -0.09 0.03 -0.03 -0.06 6 1 -0.02 0.24 -0.18 -0.02 0.17 -0.20 -0.03 -0.05 -0.03 7 1 -0.02 -0.07 0.03 0.02 0.11 0.09 0.03 0.03 -0.06 8 1 -0.02 -0.25 -0.18 0.02 0.17 0.20 -0.03 0.05 -0.03 9 6 0.17 -0.18 -0.09 0.02 0.00 -0.07 -0.07 0.21 0.01 10 1 0.17 -0.20 -0.08 0.22 0.00 -0.05 0.31 -0.24 -0.16 11 6 0.17 0.17 -0.08 -0.02 0.00 0.07 -0.07 -0.21 0.01 12 1 0.17 0.22 -0.08 -0.22 0.00 0.05 0.31 0.24 -0.16 13 1 -0.12 -0.01 0.14 -0.10 -0.01 0.50 0.34 0.06 -0.32 14 1 -0.12 0.01 0.15 0.10 -0.01 -0.50 0.34 -0.06 -0.32 15 6 -0.02 0.00 -0.04 -0.04 0.03 0.01 0.01 0.01 -0.01 16 1 -0.13 0.05 0.10 0.11 -0.16 0.02 -0.08 0.12 0.00 17 6 -0.02 0.00 -0.04 0.04 0.03 -0.01 0.01 -0.01 -0.01 18 1 -0.13 -0.04 0.11 -0.11 -0.16 -0.02 -0.08 -0.11 0.00 19 6 0.01 -0.01 0.02 0.02 -0.02 0.01 -0.03 0.01 -0.02 20 6 0.01 0.01 0.02 -0.02 -0.02 -0.01 -0.03 -0.01 -0.02 21 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.07 0.00 -0.04 0.00 0.04 0.00 0.06 0.00 0.03 43 44 45 A A A Frequencies -- 1354.7486 1362.8598 1390.4720 Red. masses -- 2.7621 3.3106 1.9284 Frc consts -- 2.9868 3.6229 2.1967 IR Inten -- 3.0712 63.8141 23.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 -0.05 0.00 0.07 -0.13 0.02 -0.10 0.07 2 6 0.20 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.04 -0.04 3 6 0.20 0.03 -0.01 0.02 0.02 -0.10 0.07 0.05 0.04 4 6 -0.03 -0.13 -0.04 0.00 0.08 0.13 -0.02 -0.10 -0.07 5 1 -0.03 0.00 0.06 -0.01 -0.30 0.21 -0.18 0.38 0.06 6 1 0.10 -0.22 0.36 0.02 -0.29 0.18 0.15 0.42 -0.05 7 1 -0.03 0.00 0.06 0.01 -0.30 -0.21 0.18 0.38 -0.06 8 1 0.10 0.22 0.36 -0.02 -0.30 -0.18 -0.15 0.43 0.06 9 6 -0.11 -0.03 0.02 0.21 -0.01 -0.01 0.12 -0.02 -0.01 10 1 0.12 0.06 0.04 -0.18 -0.01 0.01 -0.22 0.08 0.04 11 6 -0.12 0.03 0.02 -0.21 -0.01 0.01 -0.12 -0.02 0.01 12 1 0.12 -0.06 0.04 0.18 -0.01 -0.01 0.22 0.08 -0.04 13 1 -0.31 0.03 0.23 -0.05 0.01 -0.03 -0.07 0.04 0.00 14 1 -0.31 -0.03 0.23 0.06 0.01 0.03 0.07 0.04 0.01 15 6 -0.06 0.01 -0.02 0.10 -0.05 0.05 0.00 -0.01 -0.01 16 1 -0.14 0.17 -0.11 -0.13 0.29 -0.07 -0.07 0.09 -0.03 17 6 -0.06 -0.01 -0.02 -0.10 -0.05 -0.05 0.00 -0.01 0.01 18 1 -0.14 -0.17 -0.11 0.14 0.29 0.07 0.07 0.09 0.03 19 6 0.01 0.00 0.00 -0.09 0.06 -0.02 -0.03 0.02 -0.01 20 6 0.01 0.00 0.00 0.09 0.06 0.02 0.03 0.02 0.01 21 8 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 22 8 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 23 8 0.01 0.00 0.01 0.00 -0.06 0.00 0.00 -0.02 0.00 46 47 48 A A A Frequencies -- 1391.4998 1404.3651 1417.5243 Red. masses -- 2.2389 1.5659 1.2019 Frc consts -- 2.5542 1.8196 1.4230 IR Inten -- 5.2489 0.0799 10.5057 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.03 -0.02 -0.04 -0.07 0.00 -0.06 -0.05 2 6 -0.11 -0.06 -0.10 0.08 0.02 0.03 0.00 0.00 0.02 3 6 -0.11 0.06 -0.11 -0.08 0.02 -0.03 0.00 0.00 0.02 4 6 0.01 -0.12 -0.03 0.02 -0.03 0.07 0.00 0.07 -0.05 5 1 -0.09 -0.20 0.41 -0.27 0.20 0.29 -0.29 0.28 0.29 6 1 0.10 -0.09 0.24 0.33 0.17 0.33 0.32 0.29 0.23 7 1 -0.10 0.19 0.41 0.27 0.20 -0.29 -0.29 -0.29 0.28 8 1 0.11 0.09 0.24 -0.33 0.16 -0.33 0.32 -0.29 0.23 9 6 0.03 0.02 0.02 -0.07 0.00 0.00 -0.01 0.01 0.00 10 1 -0.06 0.03 0.02 0.11 0.00 -0.01 0.01 -0.02 -0.01 11 6 0.03 -0.02 0.02 0.07 0.00 0.00 -0.01 -0.01 0.00 12 1 -0.06 -0.03 0.03 -0.11 0.00 0.01 0.01 0.02 -0.01 13 1 0.18 0.04 0.31 0.08 0.02 0.06 0.01 0.00 -0.08 14 1 0.18 -0.04 0.31 -0.08 0.02 -0.06 0.01 0.00 -0.08 15 6 0.07 0.01 0.04 0.05 -0.03 0.03 0.00 0.00 0.00 16 1 0.11 -0.05 0.04 -0.03 0.09 -0.02 0.00 0.00 0.00 17 6 0.07 -0.01 0.04 -0.05 -0.03 -0.03 0.00 0.00 0.00 18 1 0.11 0.05 0.04 0.03 0.09 0.02 0.00 -0.01 0.00 19 6 -0.05 0.03 -0.03 0.02 -0.01 0.00 0.02 -0.02 0.01 20 6 -0.05 -0.03 -0.03 -0.02 -0.01 0.00 0.02 0.02 0.01 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 0.05 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1418.9284 1419.6160 1812.5001 Red. masses -- 2.1981 7.3051 8.4160 Frc consts -- 2.6075 8.6740 16.2896 IR Inten -- 2.2438 138.8439 0.0228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.08 0.01 0.07 0.01 0.00 -0.01 0.01 2 6 0.11 0.06 0.06 -0.07 -0.06 -0.05 0.01 0.05 0.01 3 6 -0.11 0.06 -0.06 -0.08 0.06 -0.06 0.01 -0.05 0.01 4 6 0.01 -0.03 -0.08 0.01 -0.07 0.01 0.00 0.01 0.01 5 1 0.18 0.12 -0.41 0.09 -0.23 0.05 0.01 0.01 -0.02 6 1 -0.18 0.05 -0.26 -0.11 -0.17 -0.03 0.00 0.01 -0.01 7 1 -0.19 0.11 0.43 0.08 0.24 0.07 0.01 -0.01 -0.02 8 1 0.19 0.04 0.27 -0.10 0.17 -0.02 0.00 -0.01 -0.01 9 6 -0.02 -0.02 -0.01 -0.12 0.05 -0.04 0.01 -0.01 0.00 10 1 0.04 0.05 0.01 -0.14 -0.21 -0.11 0.00 0.01 0.00 11 6 0.02 -0.01 0.01 -0.12 -0.05 -0.04 0.01 0.01 0.00 12 1 -0.04 0.05 -0.01 -0.14 0.22 -0.11 0.00 -0.01 0.00 13 1 0.11 0.05 0.08 0.18 0.04 0.07 0.19 -0.01 0.10 14 1 -0.11 0.05 -0.08 0.18 -0.04 0.07 0.19 0.01 0.10 15 6 0.13 -0.07 0.07 0.06 0.01 0.02 -0.05 0.58 -0.03 16 1 -0.12 0.28 -0.06 0.07 -0.01 0.04 0.28 0.13 0.14 17 6 -0.13 -0.07 -0.07 0.05 -0.01 0.02 -0.05 -0.58 -0.03 18 1 0.11 0.28 0.06 0.07 0.02 0.04 0.28 -0.13 0.14 19 6 0.00 0.00 0.00 0.34 -0.21 0.16 0.00 0.00 0.00 20 6 0.00 0.00 -0.01 0.34 0.21 0.16 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.27 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2096.3681 2173.0193 3022.3525 Red. masses -- 13.1951 13.0430 1.0901 Frc consts -- 34.1663 36.2873 5.8667 IR Inten -- 552.8635 100.6958 0.0013 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 -0.06 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.44 0.19 0.24 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.16 -0.25 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.44 0.19 -0.24 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.16 0.25 9 6 -0.04 -0.04 -0.02 -0.06 0.00 -0.03 0.00 0.00 0.00 10 1 -0.01 0.01 0.04 0.00 0.02 0.01 0.00 0.00 -0.01 11 6 0.04 -0.04 0.02 -0.06 0.00 -0.03 0.00 0.00 0.00 12 1 0.01 0.01 -0.04 0.00 -0.02 0.01 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.30 0.48 0.14 0.26 0.53 0.12 0.00 0.00 0.00 20 6 -0.30 0.48 -0.14 0.26 -0.53 0.12 0.00 0.00 0.00 21 8 -0.17 -0.34 -0.08 -0.16 -0.32 -0.07 0.00 0.00 0.00 22 8 0.17 -0.34 0.08 -0.16 0.32 -0.07 0.00 0.00 0.00 23 8 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3044.5939 3056.8667 3064.7241 Red. masses -- 1.0968 1.0724 1.0727 Frc consts -- 5.9903 5.9041 5.9361 IR Inten -- 9.4244 9.6534 55.2317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.46 0.20 0.25 0.00 0.00 0.00 0.01 0.01 0.01 6 1 0.32 -0.16 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.45 -0.20 0.25 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 0.32 0.16 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.05 10 1 0.00 0.01 -0.02 0.02 -0.25 0.66 0.02 -0.25 0.65 11 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.02 -0.05 12 1 0.00 -0.01 -0.02 -0.02 -0.25 -0.65 0.02 0.26 0.66 13 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3085.5181 3086.7018 3102.6591 Red. masses -- 1.0737 1.0744 1.0483 Frc consts -- 6.0228 6.0314 5.9458 IR Inten -- 34.6231 1.3692 5.7589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.01 0.00 3 6 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.04 5 1 -0.02 -0.01 -0.01 0.04 0.02 0.02 -0.36 -0.14 -0.17 6 1 0.02 -0.01 -0.01 -0.05 0.02 0.03 0.43 -0.18 -0.28 7 1 0.02 -0.01 0.01 0.05 -0.02 0.02 -0.38 0.14 -0.18 8 1 -0.02 -0.01 0.01 -0.05 -0.02 0.03 0.44 0.19 -0.29 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 -0.02 0.05 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.02 0.00 0.02 0.05 0.00 0.00 0.01 13 1 0.02 0.68 0.01 0.02 0.72 0.01 0.00 0.08 0.00 14 1 -0.02 0.73 -0.01 0.02 -0.67 0.01 0.00 -0.08 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.00 0.00 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 61 62 63 A A A Frequencies -- 3105.0891 3223.5626 3235.7843 Red. masses -- 1.0514 1.0778 1.0914 Frc consts -- 5.9724 6.5988 6.7326 IR Inten -- 3.4829 45.5068 37.4930 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.39 -0.15 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.43 -0.18 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 -0.15 0.18 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.42 -0.18 0.27 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 14 1 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.04 0.04 0.02 -0.04 -0.04 -0.02 16 1 0.00 0.00 0.00 -0.51 -0.42 -0.25 0.51 0.42 0.25 17 6 0.00 0.00 0.00 -0.04 0.04 -0.02 -0.04 0.04 -0.02 18 1 0.00 0.00 0.00 0.51 -0.42 0.25 0.51 -0.42 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 -- 1392.326361997.763482675.72669 X 0.99999 0.00000 -0.00422 Y 0.00000 1.00000 0.00000 Z 0.00422 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) 0.06221 0.04336 0.03237 Rotational constants (GHZ): 1.29621 0.90338 0.67449 Zero-point vibrational energy 503093.0 (Joules/Mol) 120.24212 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.48 213.78 242.82 281.97 384.69 (Kelvin) 493.97 555.88 582.43 649.09 725.53 842.67 905.61 937.56 939.21 996.01 1055.38 1158.44 1188.72 1228.03 1382.79 1397.94 1430.07 1468.80 1480.56 1491.76 1558.79 1564.09 1613.94 1618.20 1628.49 1652.74 1661.54 1679.32 1685.57 1753.49 1786.40 1807.66 1849.22 1874.19 1876.90 1893.68 1927.52 1949.18 1960.85 2000.58 2002.06 2020.57 2039.50 2041.52 2042.51 2607.78 3016.20 3126.49 4348.49 4380.49 4398.14 4409.45 4439.37 4441.07 4464.03 4467.53 4637.98 4655.57 Zero-point correction= 0.191618 (Hartree/Particle) Thermal correction to Energy= 0.200597 Thermal correction to Enthalpy= 0.201541 Thermal correction to Gibbs Free Energy= 0.157029 Sum of electronic and zero-point Energies= 0.031709 Sum of electronic and thermal Energies= 0.040688 Sum of electronic and thermal Enthalpies= 0.041632 Sum of electronic and thermal Free Energies= -0.002880 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.876 36.457 93.683 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.388 Vibrational 124.099 30.495 21.857 Vibration 1 0.598 1.968 4.138 Vibration 2 0.618 1.904 2.690 Vibration 3 0.625 1.881 2.449 Vibration 4 0.636 1.845 2.171 Vibration 5 0.672 1.733 1.613 Vibration 6 0.722 1.589 1.197 Vibration 7 0.755 1.499 1.014 Vibration 8 0.770 1.460 0.945 Vibration 9 0.810 1.358 0.792 Vibration 10 0.860 1.241 0.648 Vibration 11 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.591250D-72 -72.228229 -166.311644 Total V=0 0.812361D+16 15.909749 36.633552 Vib (Bot) 0.648254D-86 -86.188255 -198.455790 Vib (Bot) 1 0.292393D+01 0.465967 1.072928 Vib (Bot) 2 0.136524D+01 0.135210 0.311333 Vib (Bot) 3 0.119459D+01 0.077217 0.177799 Vib (Bot) 4 0.101898D+01 0.008165 0.018800 Vib (Bot) 5 0.723783D+00 -0.140392 -0.323264 Vib (Bot) 6 0.539705D+00 -0.267844 -0.616732 Vib (Bot) 7 0.465889D+00 -0.331717 -0.763808 Vib (Bot) 8 0.438742D+00 -0.357791 -0.823844 Vib (Bot) 9 0.379771D+00 -0.420478 -0.968186 Vib (Bot) 10 0.324688D+00 -0.488534 -1.124892 Vib (Bot) 11 0.258693D+00 -0.587216 -1.352114 Vib (V=0) 0.890684D+02 1.949724 4.489405 Vib (V=0) 1 0.346637D+01 0.539875 1.243108 Vib (V=0) 2 0.195392D+01 0.290907 0.669839 Vib (V=0) 3 0.179500D+01 0.254065 0.585007 Vib (V=0) 4 0.163504D+01 0.213528 0.491667 Vib (V=0) 5 0.137969D+01 0.139783 0.321862 Vib (V=0) 6 0.123572D+01 0.091920 0.211652 Vib (V=0) 7 0.118341D+01 0.073136 0.168402 Vib (V=0) 8 0.116520D+01 0.066401 0.152895 Vib (V=0) 9 0.112787D+01 0.052261 0.120335 Vib (V=0) 10 0.109617D+01 0.039879 0.091825 Vib (V=0) 11 0.106296D+01 0.026516 0.061056 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.976585D+06 5.989710 13.791817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030228 0.000098533 0.000030101 2 6 0.000051810 -0.000002704 0.000027413 3 6 0.000025973 0.000000407 0.000002650 4 6 0.000041269 -0.000102641 0.000057798 5 1 -0.000006130 0.000010475 0.000018197 6 1 -0.000002839 0.000017095 0.000016263 7 1 -0.000003116 -0.000017849 0.000011531 8 1 -0.000001807 -0.000025802 0.000002263 9 6 -0.000071320 0.000024360 -0.000098196 10 1 0.000012034 0.000002803 -0.000030913 11 6 0.000004928 -0.000015428 -0.000034090 12 1 -0.000009262 0.000004029 -0.000034883 13 1 0.000002397 0.000036453 0.000007708 14 1 -0.000002946 -0.000026630 -0.000008217 15 6 0.000036668 0.000044949 -0.000042583 16 1 0.000025053 0.000035566 0.000001341 17 6 0.000045735 -0.000038408 0.000017545 18 1 0.000032585 -0.000032893 -0.000011087 19 6 -0.000003286 0.000009358 0.000048669 20 6 -0.000083569 0.000014360 -0.000061990 21 8 -0.000039646 -0.000040488 -0.000001141 22 8 -0.000016870 0.000021453 0.000040251 23 8 -0.000067889 -0.000016996 0.000041369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102641 RMS 0.000036844 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152720 RMS 0.000029514 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 --- 0.00245 0.00531 0.00693 0.01100 0.01457 Eigenvalues --- 0.01501 0.02009 0.02525 0.02533 0.02891 Eigenvalues --- 0.03144 0.03669 0.03763 0.03903 0.04057 Eigenvalues --- 0.04178 0.04291 0.04446 0.04686 0.04783 Eigenvalues --- 0.05093 0.05435 0.06865 0.07221 0.07348 Eigenvalues --- 0.07958 0.08338 0.08604 0.09094 0.10256 Eigenvalues --- 0.10475 0.10833 0.11616 0.14194 0.16823 Eigenvalues --- 0.17296 0.19694 0.21975 0.27958 0.29783 Eigenvalues --- 0.29988 0.31504 0.31725 0.32147 0.32300 Eigenvalues --- 0.32395 0.33314 0.33689 0.35100 0.35819 Eigenvalues --- 0.36042 0.36478 0.37467 0.37516 0.39265 Eigenvalues --- 0.40596 0.42242 0.42637 0.52045 0.58093 Eigenvalues --- 0.70489 1.18759 1.19684 Angle between quadratic step and forces= 61.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022851 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90087 0.00006 0.00000 0.00006 0.00006 2.90093 R2 2.88290 -0.00011 0.00000 -0.00030 -0.00030 2.88260 R3 2.11772 0.00001 0.00000 0.00004 0.00004 2.11776 R4 2.11492 0.00000 0.00000 0.00001 0.00001 2.11493 R5 2.90249 0.00015 0.00000 0.00032 0.00032 2.90282 R6 2.11291 0.00003 0.00000 0.00006 0.00006 2.11298 R7 2.84277 0.00005 0.00000 0.00009 0.00009 2.84286 R8 2.90075 0.00009 0.00000 0.00018 0.00018 2.90093 R9 2.90263 0.00014 0.00000 0.00019 0.00019 2.90282 R10 2.11289 0.00004 0.00000 0.00009 0.00009 2.11298 R11 2.84270 0.00007 0.00000 0.00015 0.00015 2.84286 R12 2.11774 0.00000 0.00000 0.00001 0.00001 2.11776 R13 2.11495 -0.00001 0.00000 -0.00002 -0.00002 2.11493 R14 2.11829 0.00003 0.00000 0.00005 0.00005 2.11834 R15 2.92779 0.00002 0.00000 -0.00003 -0.00003 2.92776 R16 2.85510 0.00010 0.00000 0.00017 0.00017 2.85527 R17 2.11825 0.00003 0.00000 0.00009 0.00009 2.11834 R18 2.85506 0.00012 0.00000 0.00021 0.00021 2.85527 R19 2.06563 0.00004 0.00000 0.00008 0.00008 2.06572 R20 2.53983 0.00006 0.00000 0.00009 0.00009 2.53992 R21 2.06561 0.00005 0.00000 0.00011 0.00011 2.06572 R22 2.30521 0.00005 0.00000 0.00004 0.00004 2.30525 R23 2.64268 0.00003 0.00000 0.00004 0.00004 2.64272 R24 2.30523 0.00004 0.00000 0.00002 0.00002 2.30525 R25 2.64266 0.00004 0.00000 0.00006 0.00006 2.64272 A1 1.92105 0.00002 0.00000 -0.00001 -0.00001 1.92104 A2 1.90787 0.00001 0.00000 0.00010 0.00010 1.90797 A3 1.90323 0.00001 0.00000 0.00013 0.00013 1.90336 A4 1.92717 -0.00002 0.00000 -0.00007 -0.00007 1.92709 A5 1.92577 -0.00001 0.00000 -0.00008 -0.00008 1.92569 A6 1.87806 0.00000 0.00000 -0.00006 -0.00006 1.87800 A7 1.89635 0.00001 0.00000 0.00012 0.00012 1.89647 A8 1.93530 0.00001 0.00000 0.00006 0.00006 1.93535 A9 1.87590 -0.00002 0.00000 -0.00015 -0.00015 1.87575 A10 1.92620 -0.00001 0.00000 -0.00019 -0.00019 1.92602 A11 1.86112 0.00003 0.00000 0.00018 0.00018 1.86130 A12 1.96593 -0.00001 0.00000 0.00000 0.00000 1.96592 A13 1.89630 0.00001 0.00000 0.00017 0.00017 1.89647 A14 1.93543 0.00001 0.00000 -0.00008 -0.00008 1.93535 A15 1.87588 -0.00002 0.00000 -0.00013 -0.00013 1.87575 A16 1.92603 -0.00001 0.00000 -0.00001 -0.00001 1.92602 A17 1.86120 0.00003 0.00000 0.00010 0.00010 1.86130 A18 1.96596 -0.00001 0.00000 -0.00004 -0.00004 1.96592 A19 1.92102 0.00001 0.00000 0.00002 0.00002 1.92104 A20 1.92717 -0.00002 0.00000 -0.00008 -0.00008 1.92709 A21 1.92580 -0.00001 0.00000 -0.00011 -0.00011 1.92569 A22 1.90791 0.00001 0.00000 0.00006 0.00006 1.90797 A23 1.90331 0.00001 0.00000 0.00005 0.00005 1.90336 A24 1.87794 0.00000 0.00000 0.00006 0.00006 1.87800 A25 1.91473 0.00000 0.00000 -0.00010 -0.00010 1.91463 A26 1.91259 -0.00001 0.00000 -0.00005 -0.00005 1.91254 A27 1.97550 0.00001 0.00000 0.00003 0.00003 1.97553 A28 1.94220 0.00001 0.00000 -0.00001 -0.00001 1.94219 A29 1.90041 0.00000 0.00000 0.00015 0.00015 1.90056 A30 1.81708 -0.00001 0.00000 -0.00001 -0.00001 1.81707 A31 1.91260 -0.00002 0.00000 -0.00006 -0.00006 1.91254 A32 1.91460 0.00000 0.00000 0.00003 0.00003 1.91463 A33 1.97531 0.00003 0.00000 0.00021 0.00021 1.97553 A34 1.94227 0.00001 0.00000 -0.00008 -0.00008 1.94219 A35 1.81708 -0.00001 0.00000 -0.00001 -0.00001 1.81707 A36 1.90065 -0.00001 0.00000 -0.00009 -0.00009 1.90056 A37 2.08859 0.00000 0.00000 -0.00009 -0.00009 2.08849 A38 1.99379 -0.00002 0.00000 -0.00010 -0.00010 1.99370 A39 2.20074 0.00002 0.00000 0.00018 0.00018 2.20093 A40 1.99375 -0.00001 0.00000 -0.00005 -0.00005 1.99370 A41 2.08858 -0.00001 0.00000 -0.00009 -0.00009 2.08849 A42 2.20079 0.00002 0.00000 0.00014 0.00014 2.20093 A43 2.32523 0.00001 0.00000 0.00004 0.00004 2.32526 A44 1.93837 0.00002 0.00000 0.00005 0.00005 1.93841 A45 2.01945 -0.00003 0.00000 -0.00009 -0.00009 2.01936 A46 2.32520 0.00001 0.00000 0.00006 0.00006 2.32526 A47 1.93839 0.00002 0.00000 0.00002 0.00002 1.93841 A48 2.01943 -0.00002 0.00000 -0.00007 -0.00007 2.01936 A49 1.91357 -0.00002 0.00000 -0.00005 -0.00005 1.91352 D1 -1.04720 0.00000 0.00000 -0.00006 -0.00006 -1.04726 D2 3.11613 0.00000 0.00000 0.00006 0.00006 3.11619 D3 0.96044 0.00003 0.00000 0.00012 0.00012 0.96057 D4 1.07232 -0.00001 0.00000 -0.00010 -0.00010 1.07222 D5 -1.04754 -0.00001 0.00000 0.00002 0.00002 -1.04751 D6 3.07996 0.00001 0.00000 0.00009 0.00009 3.08005 D7 3.12116 0.00000 0.00000 -0.00005 -0.00005 3.12111 D8 1.00130 0.00000 0.00000 0.00007 0.00007 1.00138 D9 -1.15439 0.00003 0.00000 0.00014 0.00014 -1.15424 D10 -0.00015 0.00000 0.00000 0.00014 0.00014 0.00000 D11 2.10785 0.00001 0.00000 0.00018 0.00018 2.10803 D12 -2.10153 -0.00001 0.00000 0.00014 0.00014 -2.10139 D13 -2.10811 -0.00001 0.00000 0.00008 0.00008 -2.10803 D14 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D15 2.07369 -0.00002 0.00000 0.00007 0.00007 2.07376 D16 2.10114 0.00001 0.00000 0.00025 0.00025 2.10139 D17 -2.07405 0.00002 0.00000 0.00029 0.00029 -2.07376 D18 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D19 -3.10397 -0.00002 0.00000 -0.00016 -0.00016 -3.10413 D20 1.04203 -0.00002 0.00000 -0.00004 -0.00004 1.04198 D21 -0.97759 -0.00001 0.00000 -0.00001 -0.00001 -0.97760 D22 -0.97856 -0.00001 0.00000 -0.00013 -0.00013 -0.97869 D23 -3.11574 -0.00001 0.00000 -0.00002 -0.00002 -3.11576 D24 1.14783 0.00000 0.00000 0.00001 0.00001 1.14784 D25 1.16198 -0.00001 0.00000 -0.00013 -0.00013 1.16185 D26 -0.97520 -0.00001 0.00000 -0.00002 -0.00002 -0.97522 D27 -2.99482 0.00000 0.00000 0.00002 0.00002 -2.99480 D28 -1.00456 -0.00001 0.00000 -0.00038 -0.00038 -1.00494 D29 2.12521 -0.00001 0.00000 -0.00048 -0.00048 2.12473 D30 1.02636 0.00000 0.00000 -0.00023 -0.00023 1.02614 D31 -2.12705 0.00000 0.00000 -0.00033 -0.00033 -2.12738 D32 -3.14140 0.00000 0.00000 -0.00034 -0.00034 3.14145 D33 -0.01163 0.00000 0.00000 -0.00044 -0.00044 -0.01207 D34 1.04736 0.00000 0.00000 -0.00010 -0.00010 1.04726 D35 -1.07216 0.00002 0.00000 -0.00006 -0.00006 -1.07222 D36 -3.12092 0.00000 0.00000 -0.00019 -0.00019 -3.12111 D37 -3.11613 0.00000 0.00000 -0.00006 -0.00006 -3.11619 D38 1.04753 0.00001 0.00000 -0.00001 -0.00001 1.04752 D39 -1.00123 0.00000 0.00000 -0.00015 -0.00015 -1.00137 D40 -0.96033 -0.00002 0.00000 -0.00024 -0.00024 -0.96057 D41 -3.07985 -0.00001 0.00000 -0.00020 -0.00020 -3.08005 D42 1.15457 -0.00003 0.00000 -0.00033 -0.00033 1.15424 D43 -1.04206 0.00002 0.00000 0.00007 0.00007 -1.04198 D44 3.10393 0.00002 0.00000 0.00020 0.00020 3.10413 D45 0.97745 0.00001 0.00000 0.00015 0.00015 0.97760 D46 3.11569 0.00001 0.00000 0.00007 0.00007 3.11576 D47 0.97849 0.00001 0.00000 0.00020 0.00020 0.97869 D48 -1.14799 0.00000 0.00000 0.00015 0.00015 -1.14784 D49 0.97516 0.00001 0.00000 0.00006 0.00006 0.97522 D50 -1.16204 0.00001 0.00000 0.00019 0.00019 -1.16185 D51 2.99467 0.00000 0.00000 0.00014 0.00014 2.99480 D52 -2.12513 0.00001 0.00000 0.00040 0.00040 -2.12473 D53 1.00502 0.00000 0.00000 -0.00009 -0.00009 1.00494 D54 2.12716 0.00000 0.00000 0.00022 0.00022 2.12738 D55 -1.02587 -0.00002 0.00000 -0.00027 -0.00027 -1.02614 D56 0.01188 0.00000 0.00000 0.00019 0.00019 0.01207 D57 -3.14115 -0.00001 0.00000 -0.00030 -0.00030 -3.14145 D58 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D59 2.12060 0.00000 0.00000 -0.00003 -0.00003 2.12058 D60 -2.11789 -0.00002 0.00000 -0.00018 -0.00018 -2.11806 D61 -2.12078 0.00001 0.00000 0.00020 0.00020 -2.12058 D62 -0.00014 0.00001 0.00000 0.00014 0.00014 0.00000 D63 2.04456 -0.00001 0.00000 -0.00001 -0.00001 2.04454 D64 2.11803 0.00001 0.00000 0.00004 0.00004 2.11806 D65 -2.04452 0.00001 0.00000 -0.00002 -0.00002 -2.04454 D66 0.00017 -0.00001 0.00000 -0.00017 -0.00017 0.00000 D67 -1.07184 -0.00002 0.00000 -0.00035 -0.00035 -1.07219 D68 2.08895 0.00000 0.00000 0.00008 0.00008 2.08903 D69 1.06255 -0.00001 0.00000 -0.00034 -0.00034 1.06221 D70 -2.05984 0.00001 0.00000 0.00009 0.00009 -2.05976 D71 3.13572 0.00000 0.00000 -0.00029 -0.00029 3.13543 D72 0.01333 0.00001 0.00000 0.00014 0.00014 0.01346 D73 1.07271 0.00000 0.00000 -0.00052 -0.00052 1.07219 D74 -2.08917 0.00002 0.00000 0.00014 0.00014 -2.08903 D75 -3.13493 -0.00001 0.00000 -0.00050 -0.00050 -3.13543 D76 -0.01363 0.00001 0.00000 0.00017 0.00017 -0.01346 D77 -1.06157 -0.00002 0.00000 -0.00064 -0.00064 -1.06221 D78 2.05973 0.00001 0.00000 0.00002 0.00002 2.05976 D79 -0.00031 0.00001 0.00000 0.00031 0.00031 0.00000 D80 -3.12919 0.00001 0.00000 0.00043 0.00043 -3.12877 D81 3.12898 -0.00001 0.00000 -0.00021 -0.00021 3.12877 D82 0.00010 -0.00001 0.00000 -0.00010 -0.00010 0.00000 D83 -0.02263 -0.00001 0.00000 -0.00003 -0.00003 -0.02266 D84 3.13449 0.00001 0.00000 0.00031 0.00031 3.13480 D85 0.02275 0.00000 0.00000 -0.00009 -0.00009 0.02266 D86 -3.13525 0.00002 0.00000 0.00045 0.00045 -3.13480 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000920 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-2.039191D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.5256 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.1206 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1192 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5359 -DE/DX = 0.0002 ! ! R6 R(2,14) 1.1181 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5043 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.535 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.536 -DE/DX = 0.0001 ! ! R10 R(3,13) 1.1181 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5043 -DE/DX = 0.0001 ! ! R12 R(4,7) 1.1207 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1192 -DE/DX = 0.0 ! ! R14 R(9,10) 1.121 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5493 -DE/DX = 0.0 ! ! R16 R(9,19) 1.5109 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.1209 -DE/DX = 0.0 ! ! R18 R(11,20) 1.5108 -DE/DX = 0.0001 ! ! R19 R(15,16) 1.0931 -DE/DX = 0.0 ! ! R20 R(15,17) 1.344 -DE/DX = 0.0001 ! ! R21 R(17,18) 1.0931 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2199 -DE/DX = 0.0001 ! ! R23 R(19,23) 1.3984 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2199 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3984 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.068 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.3129 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.047 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.4185 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.3387 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.605 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.653 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.8843 -DE/DX = 0.0 ! ! A9 A(1,2,17) 107.4813 -DE/DX = 0.0 ! ! A10 A(9,2,14) 110.3634 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.6346 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.6392 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.65 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.8922 -DE/DX = 0.0 ! ! A15 A(4,3,15) 107.48 -DE/DX = 0.0 ! ! A16 A(11,3,13) 110.3533 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.639 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.6412 -DE/DX = 0.0 ! ! A19 A(1,4,3) 110.0664 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.4187 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.3404 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.315 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.0516 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.5981 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.706 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.5833 -DE/DX = 0.0 ! ! A27 A(2,9,19) 113.1876 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.2798 -DE/DX = 0.0 ! ! A29 A(10,9,19) 108.8854 -DE/DX = 0.0 ! ! A30 A(11,9,19) 104.1112 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.5839 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.6987 -DE/DX = 0.0 ! ! A33 A(3,11,20) 113.1772 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.284 -DE/DX = 0.0 ! ! A35 A(9,11,20) 104.1109 -DE/DX = 0.0 ! ! A36 A(12,11,20) 108.8992 -DE/DX = 0.0 ! ! A37 A(3,15,16) 119.6671 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.2358 -DE/DX = 0.0 ! ! A39 A(16,15,17) 126.0934 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.2333 -DE/DX = 0.0 ! ! A41 A(2,17,18) 119.6668 -DE/DX = 0.0 ! ! A42 A(15,17,18) 126.0959 -DE/DX = 0.0 ! ! A43 A(9,19,21) 133.2257 -DE/DX = 0.0 ! ! A44 A(9,19,23) 111.0601 -DE/DX = 0.0 ! ! A45 A(21,19,23) 115.7062 -DE/DX = 0.0 ! ! A46 A(11,20,22) 133.2243 -DE/DX = 0.0 ! ! A47 A(11,20,23) 111.0618 -DE/DX = 0.0 ! ! A48 A(22,20,23) 115.705 -DE/DX = 0.0 ! ! A49 A(19,23,20) 109.6396 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -59.9999 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.5411 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 55.0293 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 61.4395 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -60.0194 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 176.4688 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 178.8293 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.3703 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -66.1415 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0083 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.7708 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.4088 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.7857 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0066 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.8138 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.3864 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.8344 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.014 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -177.8446 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 59.7037 -DE/DX = 0.0 ! ! D21 D(1,2,9,19) -56.0116 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -56.0672 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -178.5189 -DE/DX = 0.0 ! ! D24 D(14,2,9,19) 65.7658 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 66.5766 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -55.8751 -DE/DX = 0.0 ! ! D27 D(17,2,9,19) -171.5904 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -57.5571 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 121.7656 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 58.8064 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -121.8709 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 180.0111 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -0.6661 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 60.0096 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -61.4304 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -178.8156 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.541 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 60.019 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.3662 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -55.0226 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -176.4626 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 66.1521 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -59.7054 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 177.8421 -DE/DX = 0.0 ! ! D45 D(4,3,11,20) 56.0037 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.5158 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 56.0632 -DE/DX = 0.0 ! ! D48 D(13,3,11,20) -65.7752 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 55.8727 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -66.5799 -DE/DX = 0.0 ! ! D51 D(15,3,11,20) 171.5818 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -121.7612 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.5835 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 121.8772 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -58.7781 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 0.6808 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.9744 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.002 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 121.5016 -DE/DX = 0.0 ! ! D60 D(2,9,11,20) -121.3459 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -121.5117 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) -0.008 -DE/DX = 0.0 ! ! D63 D(10,9,11,20) 117.1444 -DE/DX = 0.0 ! ! D64 D(19,9,11,3) 121.3539 -DE/DX = 0.0 ! ! D65 D(19,9,11,12) -117.1424 -DE/DX = 0.0 ! ! D66 D(19,9,11,20) 0.01 -DE/DX = 0.0 ! ! D67 D(2,9,19,21) -61.4121 -DE/DX = 0.0 ! ! D68 D(2,9,19,23) 119.6882 -DE/DX = 0.0 ! ! D69 D(10,9,19,21) 60.8796 -DE/DX = 0.0 ! ! D70 D(10,9,19,23) -118.0202 -DE/DX = 0.0 ! ! D71 D(11,9,19,21) 179.6633 -DE/DX = 0.0 ! ! D72 D(11,9,19,23) 0.7636 -DE/DX = 0.0 ! ! D73 D(3,11,20,22) 61.4619 -DE/DX = 0.0 ! ! D74 D(3,11,20,23) -119.7007 -DE/DX = 0.0 ! ! D75 D(9,11,20,22) -179.6184 -DE/DX = 0.0 ! ! D76 D(9,11,20,23) -0.781 -DE/DX = 0.0 ! ! D77 D(12,11,20,22) -60.8234 -DE/DX = 0.0 ! ! D78 D(12,11,20,23) 118.0139 -DE/DX = 0.0 ! ! D79 D(3,15,17,2) -0.0179 -DE/DX = 0.0 ! ! D80 D(3,15,17,18) -179.2896 -DE/DX = 0.0 ! ! D81 D(16,15,17,2) 179.2775 -DE/DX = 0.0 ! ! D82 D(16,15,17,18) 0.0058 -DE/DX = 0.0 ! ! D83 D(9,19,23,20) -1.2965 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 179.5932 -DE/DX = 0.0 ! ! D85 D(11,20,23,19) 1.3036 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -179.6366 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RAM1|ZDO|C10H10O3|KL1111|24-Mar-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,1.018988134,-0.83037424,1.2766838231|C,1.075 8169904,-1.2183333229,-0.2074696105|C,0.9009799104,1.343592264,0.03149 01867|C,0.9154421378,0.6850969033,1.4180083184|H,0.1375235185,-1.32892 5375,1.7565975583|H,1.9406075541,-1.2066737866,1.7881028137|H,-0.01916 64466,0.9633162713,1.9702605766|H,1.7841257539,1.0816316288,2.00172024 62|C,-0.2059807878,-0.7235752859,-0.8939807402|H,-0.200909799,-1.03227 65959,-1.9715761837|C,-0.3110315862,0.8155030169,-0.7504717216|H,-0.36 09865518,1.3151351365,-1.752649696|H,0.8518922571,2.4571398042,0.11943 09418|H,1.178444254,-2.3253469175,-0.3264251312|C,2.1261560704,0.87426 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THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 24 11:47:11 2015.