Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3092. 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 01-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund. chk Default route: MaxDisk=10GB ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=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=1/1,2,3; 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; 1/14=-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=1,135=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; 1/14=-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; -------------------- JHooton_PreModRedund -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.65021 1.5147 0.0054 C -2.49605 0.82987 0.00544 C -2.49599 -0.61782 0.0056 C -3.65009 -1.30274 0.00551 H -3.66305 2.61572 0.0052 H -1.52026 1.3376 0.0053 H -1.52016 -1.12547 0.00577 H -3.66284 -2.40376 0.00551 C -4.98282 0.86681 0.0057 H -5.54944 1.23353 -0.89497 H -5.54875 1.23308 0.90699 C -4.98276 -0.65496 0.00533 H -5.54879 -1.02131 -0.89586 H -5.54921 -1.02169 0.9061 C -3.90295 0.75896 1.52967 C -3.9266 -0.58933 1.55225 H -4.29541 1.4604 0.79261 H -4.34381 -1.30086 0.83882 O -2.81421 0.09851 3.51211 C -3.23972 -1.0428 2.80328 C -3.20107 1.22972 2.7659 O -2.91429 2.31923 3.22478 O -2.99256 -2.12569 3.29937 Add virtual bond connecting atoms H17 and C1 Dist= 1.93D+00. Add virtual bond connecting atoms H18 and C4 Dist= 2.05D+00. The following ModRedundant input section has been read: B 4 16 F B 1 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,5) 1.1011 estimate D2E/DX2 ! ! R3 R(1,9) 1.4818 estimate D2E/DX2 ! ! R4 R(1,15) 1.72 Frozen ! ! R5 R(1,17) 1.0193 estimate D2E/DX2 ! ! R6 R(2,3) 1.4477 estimate D2E/DX2 ! ! R7 R(2,6) 1.1 estimate D2E/DX2 ! ! R8 R(3,4) 1.342 estimate D2E/DX2 ! ! R9 R(3,7) 1.1 estimate D2E/DX2 ! ! R10 R(4,8) 1.1011 estimate D2E/DX2 ! ! R11 R(4,12) 1.4818 estimate D2E/DX2 ! ! R12 R(4,16) 1.7256 Frozen ! ! R13 R(4,18) 1.0843 estimate D2E/DX2 ! ! R14 R(9,10) 1.1255 estimate D2E/DX2 ! ! R15 R(9,11) 1.1255 estimate D2E/DX2 ! ! R16 R(9,12) 1.5218 estimate D2E/DX2 ! ! R17 R(12,13) 1.1255 estimate D2E/DX2 ! ! R18 R(12,14) 1.1255 estimate D2E/DX2 ! ! R19 R(15,16) 1.3487 estimate D2E/DX2 ! ! R20 R(15,17) 1.0906 estimate D2E/DX2 ! ! R21 R(15,21) 1.4975 estimate D2E/DX2 ! ! R22 R(16,18) 1.0906 estimate D2E/DX2 ! ! R23 R(16,20) 1.4975 estimate D2E/DX2 ! ! R24 R(19,20) 1.4093 estimate D2E/DX2 ! ! R25 R(19,21) 1.4093 estimate D2E/DX2 ! ! R26 R(20,23) 1.2165 estimate D2E/DX2 ! ! R27 R(21,22) 1.2165 estimate D2E/DX2 ! ! A1 A(2,1,5) 121.3511 estimate D2E/DX2 ! ! A2 A(2,1,9) 123.389 estimate D2E/DX2 ! ! A3 A(2,1,17) 121.1434 estimate D2E/DX2 ! ! A4 A(5,1,9) 115.2599 estimate D2E/DX2 ! ! A5 A(5,1,17) 92.638 estimate D2E/DX2 ! ! A6 A(9,1,17) 53.649 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.6853 estimate D2E/DX2 ! ! A8 A(1,2,6) 121.8281 estimate D2E/DX2 ! ! A9 A(3,2,6) 117.4866 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.6853 estimate D2E/DX2 ! ! A11 A(2,3,7) 117.4867 estimate D2E/DX2 ! ! A12 A(4,3,7) 121.828 estimate D2E/DX2 ! ! A13 A(3,4,8) 121.351 estimate D2E/DX2 ! ! A14 A(3,4,12) 123.3892 estimate D2E/DX2 ! ! A15 A(3,4,18) 123.3164 estimate D2E/DX2 ! ! A16 A(8,4,12) 115.2598 estimate D2E/DX2 ! ! A17 A(8,4,18) 89.6745 estimate D2E/DX2 ! ! A18 A(12,4,18) 54.8245 estimate D2E/DX2 ! ! A19 A(1,9,10) 108.0678 estimate D2E/DX2 ! ! A20 A(1,9,11) 108.0638 estimate D2E/DX2 ! ! A21 A(1,9,12) 115.9256 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.3591 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.0052 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.0046 estimate D2E/DX2 ! ! A25 A(4,12,9) 115.9256 estimate D2E/DX2 ! ! A26 A(4,12,13) 108.0658 estimate D2E/DX2 ! ! A27 A(4,12,14) 108.0656 estimate D2E/DX2 ! ! A28 A(9,12,13) 109.0064 estimate D2E/DX2 ! ! A29 A(9,12,14) 109.0034 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.3592 estimate D2E/DX2 ! ! A31 A(16,15,17) 130.392 estimate D2E/DX2 ! ! A32 A(16,15,21) 107.9792 estimate D2E/DX2 ! ! A33 A(17,15,21) 121.6288 estimate D2E/DX2 ! ! A34 A(15,16,18) 130.392 estimate D2E/DX2 ! ! A35 A(15,16,20) 107.9792 estimate D2E/DX2 ! ! A36 A(18,16,20) 121.6289 estimate D2E/DX2 ! ! A37 A(1,17,15) 109.1735 estimate D2E/DX2 ! ! A38 A(4,18,16) 105.0189 estimate D2E/DX2 ! ! A39 A(20,19,21) 107.5085 estimate D2E/DX2 ! ! A40 A(16,20,19) 108.2666 estimate D2E/DX2 ! ! A41 A(16,20,23) 134.7039 estimate D2E/DX2 ! ! A42 A(19,20,23) 117.0295 estimate D2E/DX2 ! ! A43 A(15,21,19) 108.2666 estimate D2E/DX2 ! ! A44 A(15,21,22) 134.7039 estimate D2E/DX2 ! ! A45 A(19,21,22) 117.0295 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.9951 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 0.0017 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 0.0081 estimate D2E/DX2 ! ! D4 D(9,1,2,6) -179.995 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 64.4668 estimate D2E/DX2 ! ! D6 D(17,1,2,6) -115.5363 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -122.6775 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 122.6127 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -0.0304 estimate D2E/DX2 ! ! D10 D(5,1,9,10) 57.3256 estimate D2E/DX2 ! ! D11 D(5,1,9,11) -57.3843 estimate D2E/DX2 ! ! D12 D(5,1,9,12) 179.9727 estimate D2E/DX2 ! ! D13 D(17,1,9,10) 130.8228 estimate D2E/DX2 ! ! D14 D(17,1,9,11) 16.1129 estimate D2E/DX2 ! ! D15 D(17,1,9,12) -106.5302 estimate D2E/DX2 ! ! D16 D(2,1,17,15) -2.561 estimate D2E/DX2 ! ! D17 D(5,1,17,15) -132.0833 estimate D2E/DX2 ! ! D18 D(9,1,17,15) 108.1491 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 0.0107 estimate D2E/DX2 ! ! D20 D(1,2,3,7) -179.992 estimate D2E/DX2 ! ! D21 D(6,2,3,4) -179.9863 estimate D2E/DX2 ! ! D22 D(6,2,3,7) 0.011 estimate D2E/DX2 ! ! D23 D(2,3,4,8) 179.9927 estimate D2E/DX2 ! ! D24 D(2,3,4,12) -0.0045 estimate D2E/DX2 ! ! D25 D(2,3,4,18) -66.8985 estimate D2E/DX2 ! ! D26 D(7,3,4,8) -0.0045 estimate D2E/DX2 ! ! D27 D(7,3,4,12) 179.9983 estimate D2E/DX2 ! ! D28 D(7,3,4,18) 113.1042 estimate D2E/DX2 ! ! D29 D(3,4,12,9) -0.0184 estimate D2E/DX2 ! ! D30 D(3,4,12,13) 122.6287 estimate D2E/DX2 ! ! D31 D(3,4,12,14) -122.6614 estimate D2E/DX2 ! ! D32 D(8,4,12,9) 179.9843 estimate D2E/DX2 ! ! D33 D(8,4,12,13) -57.3687 estimate D2E/DX2 ! ! D34 D(8,4,12,14) 57.3413 estimate D2E/DX2 ! ! D35 D(18,4,12,9) 109.8752 estimate D2E/DX2 ! ! D36 D(18,4,12,13) -127.4777 estimate D2E/DX2 ! ! D37 D(18,4,12,14) -12.7678 estimate D2E/DX2 ! ! D38 D(3,4,18,16) 4.7342 estimate D2E/DX2 ! ! D39 D(8,4,18,16) 132.9686 estimate D2E/DX2 ! ! D40 D(12,4,18,16) -105.2912 estimate D2E/DX2 ! ! D41 D(1,9,12,4) 0.0338 estimate D2E/DX2 ! ! D42 D(1,9,12,13) -122.1162 estimate D2E/DX2 ! ! D43 D(1,9,12,14) 122.1813 estimate D2E/DX2 ! ! D44 D(10,9,12,4) 122.1856 estimate D2E/DX2 ! ! D45 D(10,9,12,13) 0.0355 estimate D2E/DX2 ! ! D46 D(10,9,12,14) -115.667 estimate D2E/DX2 ! ! D47 D(11,9,12,4) -122.1121 estimate D2E/DX2 ! ! D48 D(11,9,12,13) 115.7378 estimate D2E/DX2 ! ! D49 D(11,9,12,14) 0.0353 estimate D2E/DX2 ! ! D50 D(17,15,16,18) 0.0044 estimate D2E/DX2 ! ! D51 D(17,15,16,20) 179.9679 estimate D2E/DX2 ! ! D52 D(21,15,16,18) 179.9802 estimate D2E/DX2 ! ! D53 D(21,15,16,20) -0.0564 estimate D2E/DX2 ! ! D54 D(16,15,17,1) -79.1395 estimate D2E/DX2 ! ! D55 D(21,15,17,1) 100.8876 estimate D2E/DX2 ! ! D56 D(16,15,21,19) 0.0469 estimate D2E/DX2 ! ! D57 D(16,15,21,22) 179.9042 estimate D2E/DX2 ! ! D58 D(17,15,21,19) -179.9748 estimate D2E/DX2 ! ! D59 D(17,15,21,22) -0.1175 estimate D2E/DX2 ! ! D60 D(15,16,18,4) 75.0084 estimate D2E/DX2 ! ! D61 D(20,16,18,4) -104.9508 estimate D2E/DX2 ! ! D62 D(15,16,20,19) 0.0482 estimate D2E/DX2 ! ! D63 D(15,16,20,23) 179.9462 estimate D2E/DX2 ! ! D64 D(18,16,20,19) -179.9845 estimate D2E/DX2 ! ! D65 D(18,16,20,23) -0.0865 estimate D2E/DX2 ! ! D66 D(21,19,20,16) -0.0179 estimate D2E/DX2 ! ! D67 D(21,19,20,23) -179.9365 estimate D2E/DX2 ! ! D68 D(20,19,21,15) -0.0157 estimate D2E/DX2 ! ! D69 D(20,19,21,22) -179.9018 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 -3.650208 1.514696 0.005403 2 6 0 -2.496053 0.829871 0.005441 3 6 0 -2.495995 -0.617822 0.005605 4 6 0 -3.650091 -1.302736 0.005507 5 1 0 -3.663046 2.615721 0.005199 6 1 0 -1.520261 1.337595 0.005299 7 1 0 -1.520164 -1.125470 0.005766 8 1 0 -3.662840 -2.403762 0.005510 9 6 0 -4.982823 0.866810 0.005697 10 1 0 -5.549441 1.233527 -0.894970 11 1 0 -5.548746 1.233081 0.906992 12 6 0 -4.982760 -0.654958 0.005328 13 1 0 -5.548786 -1.021307 -0.895863 14 1 0 -5.549211 -1.021690 0.906100 15 6 0 -3.902946 0.758957 1.529667 16 6 0 -3.926602 -0.589330 1.552248 17 1 0 -4.295414 1.460404 0.792607 18 1 0 -4.343806 -1.300862 0.838819 19 8 0 -2.814206 0.098515 3.512109 20 6 0 -3.239719 -1.042803 2.803279 21 6 0 -3.201070 1.229719 2.765904 22 8 0 -2.914295 2.319229 3.224779 23 8 0 -2.992561 -2.125689 3.299375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342035 0.000000 3 C 2.424838 1.447693 0.000000 4 C 2.817432 2.424833 1.342030 0.000000 5 H 1.101100 2.133338 3.437704 3.918478 0.000000 6 H 2.137297 1.099979 2.185340 3.392274 2.495022 7 H 3.392280 2.185342 1.099978 2.137291 4.311433 8 H 3.918478 3.437699 2.133333 1.101100 5.019483 9 C 1.481762 2.487044 2.896281 2.546194 2.191005 10 H 2.120569 3.208872 3.682670 3.294089 2.505843 11 H 2.120523 3.208474 3.682069 3.293620 2.506150 12 C 2.546192 2.896278 2.487042 1.481763 3.526895 13 H 3.293659 3.682172 3.208579 2.120545 4.194747 14 H 3.294043 3.682559 3.208758 2.120545 4.195235 15 C 1.720000 2.075486 2.489537 2.576349 2.414359 16 C 2.626033 2.540318 2.107025 1.725634 3.568637 17 H 1.019278 2.062741 2.859423 2.944641 1.534490 18 H 3.017122 2.940873 2.138971 1.084275 4.061770 19 O 3.873171 3.596223 3.593044 3.867617 4.399463 20 C 3.812796 3.447875 2.925870 2.839630 4.625284 21 C 2.811281 2.876992 3.395554 3.772895 3.123446 22 O 3.399004 3.571730 4.377708 4.901402 3.318770 23 O 4.953298 4.453298 3.656387 3.458202 5.812239 6 7 8 9 10 6 H 0.000000 7 H 2.463065 0.000000 8 H 4.311426 2.495013 0.000000 9 C 3.494420 3.994895 3.526896 0.000000 10 H 4.129843 4.755130 4.195235 1.125495 0.000000 11 H 4.129487 4.754413 4.194751 1.125503 1.801962 12 C 3.994893 3.494417 2.191005 1.521768 2.167496 13 H 4.754527 4.129598 2.506082 2.167512 2.254834 14 H 4.755009 4.129720 2.505909 2.167476 2.886149 15 C 2.887163 3.398674 3.519019 1.870896 2.969012 16 C 3.449140 2.910326 2.398777 2.372291 3.456196 17 H 2.887284 3.874000 3.993926 1.201712 2.114704 18 H 3.953305 2.949185 1.540944 2.408576 3.298895 19 O 3.937934 3.932826 4.390650 4.193817 5.309624 20 C 4.056047 3.284780 3.139865 3.809396 4.918693 21 C 3.233836 3.998840 4.586413 3.305312 4.349352 22 O 3.643074 4.916462 5.764604 4.092777 5.009499 23 O 5.001294 3.743829 3.372854 4.874886 5.951008 11 12 13 14 15 11 H 0.000000 12 C 2.167494 0.000000 13 H 2.886616 1.125496 0.000000 14 H 2.254771 1.125500 1.801963 0.000000 15 C 1.822410 2.342811 3.429479 2.503942 0.000000 16 C 2.523665 1.874230 2.968389 1.799250 1.348683 17 H 1.278906 2.359451 3.252808 2.783105 1.090558 18 H 2.806670 1.232948 2.130551 1.239139 2.216863 19 O 3.943550 4.191403 5.306802 3.940355 2.356186 20 C 3.755949 3.319208 4.360723 2.988894 2.303973 21 C 2.994520 3.787770 4.897696 3.747196 1.497507 22 O 3.673171 4.846566 5.922788 4.845699 2.507047 23 O 4.851692 4.120035 5.035272 3.671926 3.504547 16 17 18 19 20 16 C 0.000000 17 H 2.216863 0.000000 18 H 1.090558 2.762076 0.000000 19 O 2.356186 3.382959 3.382959 0.000000 20 C 1.497506 3.379842 2.268194 1.409293 0.000000 21 C 2.303974 2.268194 3.379843 1.409293 2.273157 22 O 3.504546 2.925839 4.565234 2.241461 3.403942 23 O 2.507047 4.565235 2.925840 2.241462 1.216488 21 22 23 21 C 0.000000 22 O 1.216486 0.000000 23 O 3.403943 4.446233 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 1.426969 1.384838 0.297263 2 6 0 1.033886 0.736889 1.404831 3 6 0 0.994158 -0.709842 1.439554 4 6 0 1.349856 -1.430726 0.364914 5 1 0 1.461408 2.484726 0.258784 6 1 0 0.731405 1.275068 2.315227 7 1 0 0.663637 -1.186357 2.374242 8 1 0 1.323906 -2.531426 0.379268 9 6 0 1.841208 0.695331 -0.947167 10 1 0 2.886626 1.027667 -1.198947 11 1 0 1.182550 1.059771 -1.783892 12 6 0 1.799959 -0.825435 -0.910489 13 1 0 2.825652 -1.225672 -1.143956 14 1 0 1.121940 -1.193541 -1.729962 15 6 0 0.047031 0.649137 -0.418918 16 6 0 -0.003485 -0.698597 -0.416284 17 1 0 0.890413 1.324430 -0.567253 18 1 0 0.786970 -1.435703 -0.561794 19 8 0 -2.198624 0.059276 -0.018034 20 6 0 -1.421565 -1.107511 -0.162586 21 6 0 -1.336671 1.164053 -0.168406 22 8 0 -1.833804 2.270176 -0.072544 23 8 0 -2.000396 -2.172927 -0.064172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2749200 0.9839980 0.7071263 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 485.5796497822 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) = 0.777364877603 A.U. after 20 cycles NFock= 19 Conv=0.87D-08 -V/T= 1.0163 ********************************************************************** 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 -- -1.79583 -1.50093 -1.46214 -1.40370 -1.36090 Alpha occ. eigenvalues -- -1.23803 -1.15315 -0.96605 -0.93339 -0.92224 Alpha occ. eigenvalues -- -0.82013 -0.80277 -0.71528 -0.67923 -0.66494 Alpha occ. eigenvalues -- -0.63781 -0.63173 -0.61808 -0.59103 -0.58079 Alpha occ. eigenvalues -- -0.57529 -0.56156 -0.53828 -0.53603 -0.52703 Alpha occ. eigenvalues -- -0.48024 -0.47437 -0.44686 -0.44260 -0.43530 Alpha occ. eigenvalues -- -0.40677 -0.40340 -0.33415 -0.32634 Alpha virt. eigenvalues -- -0.01656 -0.01356 0.03138 0.05521 0.05925 Alpha virt. eigenvalues -- 0.06368 0.07191 0.07559 0.08066 0.08923 Alpha virt. eigenvalues -- 0.09507 0.09721 0.11048 0.11357 0.12111 Alpha virt. eigenvalues -- 0.12154 0.13022 0.13353 0.13694 0.14380 Alpha virt. eigenvalues -- 0.14730 0.15631 0.16413 0.17584 0.18076 Alpha virt. eigenvalues -- 0.20452 0.23816 0.24048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.048252 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.227263 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.214386 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.064255 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830306 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838439 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 C 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 0.840634 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835024 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.190163 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909374 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857188 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.187437 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909341 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856354 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.385044 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.370974 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.655688 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.660337 19 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.254174 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.656377 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.654491 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.278386 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.276114 Mulliken charges: 1 1 C -0.048252 2 C -0.227263 3 C -0.214386 4 C -0.064255 5 H 0.169694 6 H 0.161561 7 H 0.159366 8 H 0.164976 9 C -0.190163 10 H 0.090626 11 H 0.142812 12 C -0.187437 13 H 0.090659 14 H 0.143646 15 C -0.385044 16 C -0.370974 17 H 0.344312 18 H 0.339663 19 O -0.254174 20 C 0.343623 21 C 0.345509 22 O -0.278386 23 O -0.276114 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.465755 2 C -0.065702 3 C -0.055020 4 C 0.440384 9 C 0.043275 12 C 0.046868 15 C -0.385044 16 C -0.370974 19 O -0.254174 20 C 0.343623 21 C 0.345509 22 O -0.278386 23 O -0.276114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.2054 Y= -0.1440 Z= -1.0206 Tot= 7.2787 N-N= 4.855796497822D+02 E-N=-8.699640289777D+02 KE=-4.770783650587D+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 0.118928953 0.055924344 -0.161215361 2 6 0.125021397 -0.079738143 -0.075540385 3 6 0.119026276 0.075148853 -0.075400960 4 6 0.093451984 -0.045129485 -0.126712854 5 1 0.009869927 0.024324174 -0.016890354 6 1 -0.000056474 0.000285267 0.000020459 7 1 -0.000028517 -0.000203405 0.000032565 8 1 0.009897850 -0.022893910 -0.017982633 9 6 -0.178295551 -0.059316945 -0.216148636 10 1 -0.006130462 -0.003349631 -0.005434298 11 1 -0.061479602 0.003646411 -0.002077131 12 6 -0.161164313 0.055149656 -0.213439601 13 1 -0.005523253 0.003356712 -0.005441657 14 1 -0.064815498 -0.001812469 -0.003644025 15 6 0.073733497 0.042394326 0.247898398 16 6 0.073233105 -0.044845173 0.229381333 17 1 -0.084183543 0.106066541 0.237720302 18 1 -0.066601390 -0.109321464 0.204647754 19 8 -0.004178917 0.000425843 0.002513985 20 6 0.005018995 0.011653334 -0.004794694 21 6 0.004070260 -0.012426971 -0.004252499 22 8 0.000236945 0.007483951 0.003341880 23 8 -0.000031668 -0.006821815 0.003418411 ------------------------------------------------------------------- Cartesian Forces: Max 0.247898398 RMS 0.089465644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238366716 RMS 0.065146549 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 --- 0.00750 0.00943 0.00981 0.01094 0.01342 Eigenvalues --- 0.01390 0.01598 0.01695 0.02067 0.02319 Eigenvalues --- 0.02518 0.02550 0.02615 0.02901 0.03243 Eigenvalues --- 0.04088 0.04351 0.05080 0.05363 0.06627 Eigenvalues --- 0.08365 0.09058 0.09058 0.11873 0.12041 Eigenvalues --- 0.13297 0.14329 0.14946 0.16000 0.16000 Eigenvalues --- 0.16703 0.20012 0.21616 0.21769 0.23202 Eigenvalues --- 0.24498 0.25000 0.25000 0.28520 0.31012 Eigenvalues --- 0.31013 0.31013 0.31013 0.31067 0.31445 Eigenvalues --- 0.32192 0.32521 0.33561 0.33561 0.33684 Eigenvalues --- 0.33684 0.33902 0.35181 0.39129 0.41175 Eigenvalues --- 0.42972 0.47797 0.51999 0.55188 0.96957 Eigenvalues --- 0.969571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.15759740D-01 EMin= 7.50398358D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.10134429 RMS(Int)= 0.00340125 Iteration 2 RMS(Cart)= 0.00426227 RMS(Int)= 0.00086795 Iteration 3 RMS(Cart)= 0.00001298 RMS(Int)= 0.00086791 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00086791 Iteration 1 RMS(Cart)= 0.00022942 RMS(Int)= 0.00008790 Iteration 2 RMS(Cart)= 0.00007643 RMS(Int)= 0.00009718 Iteration 3 RMS(Cart)= 0.00002565 RMS(Int)= 0.00010391 Iteration 4 RMS(Cart)= 0.00000875 RMS(Int)= 0.00010653 Iteration 5 RMS(Cart)= 0.00000309 RMS(Int)= 0.00010748 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00010782 Iteration 7 RMS(Cart)= 0.00000047 RMS(Int)= 0.00010794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 0.11036 0.00000 0.03913 0.03957 2.57564 R2 2.08078 0.02421 0.00000 0.01142 0.01142 2.09220 R3 2.80012 0.23837 0.00000 0.10981 0.11047 2.91060 R4 3.25033 0.18454 0.00000 0.00000 0.00000 3.25033 R5 1.92616 0.22977 0.00000 0.07232 0.07390 2.00005 R6 2.73574 -0.06990 0.00000 -0.03840 -0.03753 2.69822 R7 2.07866 0.00008 0.00000 0.00004 0.00004 2.07870 R8 2.53607 0.10689 0.00000 0.03714 0.03760 2.57367 R9 2.07866 0.00007 0.00000 0.00003 0.00003 2.07869 R10 2.08078 0.02278 0.00000 0.01074 0.01074 2.09152 R11 2.80013 0.23118 0.00000 0.10679 0.10716 2.90729 R12 3.26098 0.17048 0.00000 0.00000 0.00000 3.26098 R13 2.04898 0.19656 0.00000 0.06443 0.06581 2.11479 R14 2.12688 0.00634 0.00000 0.00307 0.00307 2.12995 R15 2.12689 0.03044 0.00000 0.01475 0.01475 2.14164 R16 2.87572 -0.01188 0.00000 -0.00939 -0.00818 2.86755 R17 2.12688 0.00604 0.00000 0.00293 0.00293 2.12981 R18 2.12689 0.03030 0.00000 0.01468 0.01468 2.14157 R19 2.54864 0.15358 0.00000 0.06983 0.06777 2.61642 R20 2.06086 0.12091 0.00000 0.03351 0.03402 2.09488 R21 2.82988 -0.00517 0.00000 -0.00170 -0.00169 2.82819 R22 2.06086 0.13132 0.00000 0.04222 0.04197 2.10283 R23 2.82988 -0.00367 0.00000 -0.00099 -0.00099 2.82889 R24 2.66318 0.01163 0.00000 0.00317 0.00314 2.66632 R25 2.66318 0.01036 0.00000 0.00263 0.00261 2.66579 R26 2.29883 0.00746 0.00000 0.00211 0.00211 2.30094 R27 2.29883 0.00802 0.00000 0.00227 0.00227 2.30110 A1 2.11798 -0.01166 0.00000 -0.01300 -0.01320 2.10478 A2 2.15354 0.00492 0.00000 0.01106 0.01078 2.16433 A3 2.11435 -0.05312 0.00000 -0.03008 -0.03351 2.08084 A4 2.01166 0.00675 0.00000 0.00194 0.00087 2.01254 A5 1.61684 -0.03076 0.00000 -0.01821 -0.01826 1.59858 A6 0.93635 0.17778 0.00000 0.11288 0.11493 1.05128 A7 2.10636 0.01197 0.00000 0.00273 0.00172 2.10807 A8 2.12630 -0.00628 0.00000 -0.00153 -0.00103 2.12527 A9 2.05053 -0.00570 0.00000 -0.00120 -0.00069 2.04983 A10 2.10636 0.01611 0.00000 0.00394 0.00296 2.10931 A11 2.05053 -0.00786 0.00000 -0.00185 -0.00136 2.04917 A12 2.12630 -0.00826 0.00000 -0.00209 -0.00160 2.12470 A13 2.11797 -0.01110 0.00000 -0.01238 -0.01272 2.10525 A14 2.15355 0.00322 0.00000 0.01017 0.01018 2.16373 A15 2.15228 -0.05917 0.00000 -0.03513 -0.03857 2.11371 A16 2.01166 0.00788 0.00000 0.00220 0.00107 2.01273 A17 1.56511 -0.02965 0.00000 -0.01645 -0.01640 1.54872 A18 0.95687 0.17729 0.00000 0.11154 0.11373 1.07060 A19 1.88614 -0.00067 0.00000 0.00182 0.00185 1.88799 A20 1.88607 0.04220 0.00000 0.02608 0.02594 1.91201 A21 2.02328 -0.02098 0.00000 -0.01573 -0.01586 2.00742 A22 1.85632 -0.01484 0.00000 -0.00984 -0.00981 1.84650 A23 1.90250 0.03553 0.00000 0.02273 0.02216 1.92466 A24 1.90249 -0.04097 0.00000 -0.02476 -0.02384 1.87865 A25 2.02328 -0.01523 0.00000 -0.01217 -0.01262 2.01066 A26 1.88610 -0.00480 0.00000 -0.00093 -0.00070 1.88540 A27 1.88610 0.04502 0.00000 0.02810 0.02798 1.91408 A28 1.90252 0.03496 0.00000 0.02258 0.02202 1.92454 A29 1.90247 -0.04549 0.00000 -0.02775 -0.02666 1.87581 A30 1.85632 -0.01453 0.00000 -0.00976 -0.00976 1.84656 A31 2.27577 -0.01580 0.00000 -0.00022 -0.00088 2.27490 A32 1.88459 -0.01445 0.00000 -0.00742 -0.00717 1.87742 A33 2.12282 0.03025 0.00000 0.00765 0.00802 2.13085 A34 2.27577 -0.00515 0.00000 0.00534 0.00453 2.28030 A35 1.88459 -0.01959 0.00000 -0.00995 -0.00963 1.87497 A36 2.12282 0.02474 0.00000 0.00461 0.00507 2.12790 A37 1.90544 -0.08640 0.00000 -0.07428 -0.07197 1.83347 A38 1.83293 -0.07164 0.00000 -0.06764 -0.06525 1.76767 A39 1.87638 0.02635 0.00000 0.01114 0.01086 1.88724 A40 1.88961 0.00486 0.00000 0.00364 0.00349 1.89309 A41 2.35103 -0.00298 0.00000 -0.00211 -0.00203 2.34900 A42 2.04255 -0.00188 0.00000 -0.00154 -0.00146 2.04109 A43 1.88961 0.00283 0.00000 0.00260 0.00245 1.89206 A44 2.35103 -0.00209 0.00000 -0.00165 -0.00158 2.34945 A45 2.04255 -0.00073 0.00000 -0.00094 -0.00087 2.04168 D1 -3.14151 0.00416 0.00000 0.00279 0.00255 -3.13896 D2 0.00003 -0.00389 0.00000 -0.00120 -0.00121 -0.00118 D3 0.00014 -0.08719 0.00000 -0.05977 -0.06015 -0.06001 D4 -3.14151 -0.09524 0.00000 -0.06376 -0.06391 3.07777 D5 1.12516 0.11316 0.00000 0.07186 0.07170 1.19686 D6 -2.01649 0.10511 0.00000 0.06788 0.06794 -1.94855 D7 -2.14113 0.05387 0.00000 0.03823 0.03894 -2.10218 D8 2.13999 0.05006 0.00000 0.03552 0.03609 2.17608 D9 -0.00053 0.08535 0.00000 0.05852 0.05832 0.05779 D10 1.00052 -0.03239 0.00000 -0.02085 -0.02076 0.97976 D11 -1.00154 -0.03620 0.00000 -0.02356 -0.02361 -1.02516 D12 3.14112 -0.00091 0.00000 -0.00056 -0.00138 3.13973 D13 2.28329 0.04374 0.00000 0.03150 0.02998 2.31327 D14 0.28122 0.03993 0.00000 0.02879 0.02713 0.30835 D15 -1.85930 0.07522 0.00000 0.05179 0.04936 -1.80994 D16 -0.04470 -0.04129 0.00000 -0.03449 -0.03244 -0.07714 D17 -2.30529 0.02873 0.00000 0.01410 0.01515 -2.29013 D18 1.88756 0.06012 0.00000 0.03815 0.03770 1.92526 D19 0.00019 -0.00150 0.00000 -0.00093 -0.00085 -0.00067 D20 -3.14145 -0.00774 0.00000 -0.00362 -0.00337 3.13836 D21 -3.14135 0.00622 0.00000 0.00289 0.00275 -3.13860 D22 0.00019 -0.00002 0.00000 0.00020 0.00023 0.00043 D23 3.14147 -0.00162 0.00000 -0.00079 -0.00065 3.14082 D24 -0.00008 0.08799 0.00000 0.06013 0.06043 0.06035 D25 -1.16760 -0.11341 0.00000 -0.07103 -0.07063 -1.23823 D26 -0.00008 0.00490 0.00000 0.00203 0.00198 0.00190 D27 3.14156 0.09450 0.00000 0.06294 0.06305 -3.07857 D28 1.97404 -0.10689 0.00000 -0.06822 -0.06801 1.90603 D29 -0.00032 -0.08216 0.00000 -0.05614 -0.05603 -0.05635 D30 2.14027 -0.05067 0.00000 -0.03572 -0.03655 2.10373 D31 -2.14084 -0.04717 0.00000 -0.03329 -0.03394 -2.17479 D32 3.14132 0.00245 0.00000 0.00138 0.00211 -3.13976 D33 -1.00127 0.03394 0.00000 0.02180 0.02159 -0.97968 D34 1.00079 0.03744 0.00000 0.02423 0.02420 1.02499 D35 1.91768 -0.08180 0.00000 -0.05734 -0.05454 1.86314 D36 -2.22491 -0.05032 0.00000 -0.03692 -0.03506 -2.25997 D37 -0.22284 -0.04682 0.00000 -0.03449 -0.03246 -0.25530 D38 0.08263 0.04186 0.00000 0.03440 0.03223 0.11486 D39 2.32074 -0.02749 0.00000 -0.01333 -0.01422 2.30652 D40 -1.83768 -0.07103 0.00000 -0.04615 -0.04507 -1.88274 D41 0.00059 -0.00250 0.00000 -0.00180 -0.00166 -0.00107 D42 -2.13133 -0.01294 0.00000 -0.00976 -0.00903 -2.14036 D43 2.13247 0.01014 0.00000 0.00470 0.00551 2.13797 D44 2.13254 0.00977 0.00000 0.00737 0.00681 2.13935 D45 0.00062 -0.00068 0.00000 -0.00059 -0.00056 0.00006 D46 -2.01877 0.02240 0.00000 0.01387 0.01398 -2.00479 D47 -2.13126 -0.01089 0.00000 -0.00546 -0.00615 -2.13740 D48 2.02001 -0.02133 0.00000 -0.01342 -0.01351 2.00649 D49 0.00062 0.00174 0.00000 0.00104 0.00102 0.00164 D50 0.00008 -0.00041 0.00000 -0.00064 -0.00069 -0.00061 D51 3.14103 0.00360 0.00000 0.00756 0.00741 -3.13475 D52 3.14125 -0.00290 0.00000 -0.00774 -0.00763 3.13362 D53 -0.00098 0.00110 0.00000 0.00046 0.00047 -0.00051 D54 -1.38125 -0.00545 0.00000 -0.02203 -0.02162 -1.40287 D55 1.76082 -0.00265 0.00000 -0.01409 -0.01382 1.74700 D56 0.00082 -0.00184 0.00000 -0.00034 -0.00036 0.00045 D57 3.13992 0.00194 0.00000 0.00305 0.00301 -3.14025 D58 -3.14115 -0.00408 0.00000 -0.00669 -0.00660 3.13543 D59 -0.00205 -0.00030 0.00000 -0.00331 -0.00323 -0.00528 D60 1.30914 0.01539 0.00000 0.02660 0.02631 1.33545 D61 -1.83174 0.01094 0.00000 0.01744 0.01721 -1.81453 D62 0.00084 -0.00003 0.00000 -0.00044 -0.00043 0.00041 D63 3.14065 -0.00265 0.00000 -0.00349 -0.00346 3.13719 D64 -3.14132 0.00354 0.00000 0.00690 0.00681 -3.13451 D65 -0.00151 0.00092 0.00000 0.00384 0.00378 0.00227 D66 -0.00031 -0.00115 0.00000 0.00021 0.00019 -0.00012 D67 -3.14048 0.00095 0.00000 0.00265 0.00261 -3.13787 D68 -0.00027 0.00177 0.00000 0.00005 0.00008 -0.00019 D69 -3.13988 -0.00124 0.00000 -0.00265 -0.00261 3.14070 Item Value Threshold Converged? Maximum Force 0.237312 0.000450 NO RMS Force 0.060161 0.000300 NO Maximum Displacement 0.360715 0.001800 NO RMS Displacement 0.102027 0.001200 NO Predicted change in Energy=-2.629407D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.682157 1.517566 0.044358 2 6 0 -2.513440 0.818425 0.099088 3 6 0 -2.515328 -0.609409 0.098357 4 6 0 -3.684168 -1.306318 0.043774 5 1 0 -3.676930 2.624695 0.042587 6 1 0 -1.537508 1.324131 0.141709 7 1 0 -1.540420 -1.117085 0.140889 8 1 0 -3.681108 -2.413098 0.042680 9 6 0 -5.070224 0.865421 -0.097967 10 1 0 -5.546681 1.255318 -1.042092 11 1 0 -5.739312 1.208851 0.749832 12 6 0 -5.069406 -0.652019 -0.097283 13 1 0 -5.545373 -1.043125 -1.041065 14 1 0 -5.740093 -0.992322 0.750462 15 6 0 -3.876615 0.778456 1.585234 16 6 0 -3.898005 -0.605767 1.606246 17 1 0 -4.338557 1.492595 0.874230 18 1 0 -4.382272 -1.333821 0.918003 19 8 0 -2.637846 0.097938 3.473491 20 6 0 -3.113454 -1.048194 2.801946 21 6 0 -3.079576 1.235916 2.766469 22 8 0 -2.757204 2.322477 3.211691 23 8 0 -2.825362 -2.128934 3.283159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362972 0.000000 3 C 2.426608 1.427835 0.000000 4 C 2.823884 2.426561 1.361929 0.000000 5 H 1.107142 2.149305 3.436838 3.931019 0.000000 6 H 2.155555 1.099999 2.167161 3.396616 2.505677 7 H 3.396725 2.166729 1.099996 2.154275 4.309902 8 H 3.930664 3.436476 2.148357 1.106785 5.037794 9 C 1.540221 2.564797 2.956545 2.580250 2.248570 10 H 2.173844 3.270126 3.737236 3.348139 2.558846 11 H 2.196562 3.313933 3.758266 3.323885 2.599659 12 C 2.579074 2.955289 2.561914 1.538469 3.563061 13 H 3.347664 3.736032 3.266124 2.170306 4.256557 14 H 3.321629 3.756911 3.312246 2.196549 4.223807 15 C 1.719999 2.017046 2.447462 2.599888 2.414173 16 C 2.644736 2.493365 2.045858 1.725635 3.595801 17 H 1.058382 2.094374 2.888696 2.991955 1.552749 18 H 3.063303 2.965690 2.163810 1.119099 4.115059 19 O 3.855500 3.452705 3.450634 3.850933 4.385806 20 C 3.809309 3.339120 2.803512 2.828402 4.628356 21 C 2.802199 2.758573 3.292783 3.773798 3.115296 22 O 3.396383 3.465529 4.283376 4.905417 3.313676 23 O 4.951857 4.350003 3.542321 3.450777 5.815794 6 7 8 9 10 6 H 0.000000 7 H 2.441217 0.000000 8 H 4.309490 2.504364 0.000000 9 C 3.570426 4.055478 3.563441 0.000000 10 H 4.180860 4.803943 4.256098 1.127122 0.000000 11 H 4.247148 4.838542 4.225492 1.133308 1.802848 12 C 4.054207 3.567458 2.246856 1.517440 2.181374 13 H 4.802690 4.176378 2.554763 2.181226 2.298444 14 H 4.837175 4.245515 2.599804 2.149364 2.881414 15 C 2.802312 3.337217 3.550171 2.065293 3.149502 16 C 3.382502 2.822574 2.399630 2.538274 3.632556 17 H 2.900146 3.895869 4.046993 1.368887 2.277753 18 H 3.969890 2.954151 1.556490 2.518360 3.449850 19 O 3.716862 3.713066 4.377689 4.388714 5.494665 20 C 3.897229 3.091991 3.130295 3.987527 5.099353 21 C 3.045509 3.846984 4.593056 3.507840 4.537854 22 O 3.450964 4.768750 5.772513 4.292658 5.197565 23 O 4.842616 3.542425 3.363593 5.043568 6.129155 11 12 13 14 15 11 H 0.000000 12 C 2.151561 0.000000 13 H 2.883803 1.127046 0.000000 14 H 2.201174 1.133269 1.802794 0.000000 15 C 2.086331 2.509954 3.605600 2.702785 0.000000 16 C 2.723361 2.067928 3.148548 2.067626 1.384548 17 H 1.434608 2.465228 3.399211 2.855597 1.108563 18 H 2.887044 1.402787 2.296792 1.410095 2.272136 19 O 4.274522 4.384671 5.489713 4.269366 2.358637 20 C 4.024991 3.519692 4.547856 3.333308 2.323672 21 C 3.337926 3.965450 5.076563 4.013437 1.496615 22 O 4.024162 5.014301 6.098122 5.093444 2.506481 23 O 5.103887 4.317916 5.222677 4.025183 3.527180 16 17 18 19 20 16 C 0.000000 17 H 2.265625 0.000000 18 H 1.112769 2.827093 0.000000 19 O 2.360044 3.404944 3.409322 0.000000 20 C 1.496984 3.416515 2.289264 1.410954 0.000000 21 C 2.325455 2.287244 3.423068 1.410673 2.284636 22 O 3.528952 2.941616 4.611981 2.243070 3.414122 23 O 2.506519 4.605233 2.941112 2.242843 1.217605 21 22 23 21 C 0.000000 22 O 1.217687 0.000000 23 O 3.413767 4.452506 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 1.376179 1.398965 0.353802 2 6 0 0.827877 0.733821 1.409567 3 6 0 0.800256 -0.693435 1.439437 4 6 0 1.320056 -1.423718 0.414086 5 1 0 1.398164 2.505730 0.335034 6 1 0 0.395004 1.267399 2.268586 7 1 0 0.347258 -1.172815 2.319765 8 1 0 1.297251 -2.529926 0.441574 9 6 0 2.067564 0.706376 -0.835563 10 1 0 3.131972 1.073664 -0.885945 11 1 0 1.580400 1.038668 -1.803364 12 6 0 2.035710 -0.810356 -0.801855 13 1 0 3.083703 -1.223704 -0.834822 14 1 0 1.535338 -1.161537 -1.756108 15 6 0 0.039689 0.669213 -0.445981 16 6 0 0.001254 -0.714799 -0.443825 17 1 0 0.892569 1.363212 -0.586951 18 1 0 0.813316 -1.462768 -0.582945 19 8 0 -2.205559 0.041981 -0.087361 20 6 0 -1.420791 -1.123475 -0.216370 21 6 0 -1.356048 1.160239 -0.220883 22 8 0 -1.872607 2.259667 -0.136095 23 8 0 -2.000015 -2.191013 -0.130207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2816804 0.9574979 0.6887533 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 482.0191097582 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999437 0.000057 0.033286 -0.004323 Ang= 3.85 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) = 0.553155206340 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 1.0116 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 0.057855715 0.022028976 -0.121367099 2 6 0.112561948 -0.069085090 -0.079942692 3 6 0.109794608 0.064497581 -0.081883678 4 6 0.039349006 -0.014971986 -0.092838398 5 1 0.008074728 0.016653872 -0.016992099 6 1 -0.001066926 0.001954143 0.000188917 7 1 -0.000972016 -0.001857020 0.000177643 8 1 0.008057597 -0.015763617 -0.018122804 9 6 -0.084573829 -0.025490441 -0.151308452 10 1 -0.000255955 -0.003867755 -0.001307970 11 1 -0.029055108 0.001172869 -0.008188978 12 6 -0.075147252 0.023309619 -0.146752505 13 1 -0.000128594 0.003924243 -0.001406526 14 1 -0.030249574 -0.000167873 -0.009245398 15 6 0.038040829 0.025098947 0.192746126 16 6 0.035591743 -0.029030143 0.173808217 17 1 -0.100305100 0.068152239 0.199469944 18 1 -0.081388530 -0.066556712 0.175369953 19 8 -0.005807456 0.000268894 0.000269202 20 6 0.000010616 0.014776527 -0.009596149 21 6 -0.000968686 -0.015549591 -0.008598996 22 8 0.000376958 0.005889658 0.002722841 23 8 0.000205278 -0.005387340 0.002798902 ------------------------------------------------------------------- Cartesian Forces: Max 0.199469944 RMS 0.066588781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.214390825 RMS 0.045266646 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= -2.24D-01 DEPred=-2.63D-01 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 5.0454D-01 1.1875D+00 Trust test= 8.53D-01 RLast= 3.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.603 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.19428641 RMS(Int)= 0.01292732 Iteration 2 RMS(Cart)= 0.02066764 RMS(Int)= 0.00492528 Iteration 3 RMS(Cart)= 0.00037906 RMS(Int)= 0.00492271 Iteration 4 RMS(Cart)= 0.00000333 RMS(Int)= 0.00492271 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00492271 Iteration 1 RMS(Cart)= 0.00134984 RMS(Int)= 0.00047111 Iteration 2 RMS(Cart)= 0.00043031 RMS(Int)= 0.00051978 Iteration 3 RMS(Cart)= 0.00013848 RMS(Int)= 0.00055358 Iteration 4 RMS(Cart)= 0.00004562 RMS(Int)= 0.00056621 Iteration 5 RMS(Cart)= 0.00001579 RMS(Int)= 0.00057062 Iteration 6 RMS(Cart)= 0.00000594 RMS(Int)= 0.00057217 Iteration 7 RMS(Cart)= 0.00000248 RMS(Int)= 0.00057273 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00057295 Iteration 9 RMS(Cart)= 0.00000054 RMS(Int)= 0.00057303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57564 0.09593 0.07913 0.00000 0.08212 2.65776 R2 2.09220 0.01672 0.02284 0.00000 0.02284 2.11503 R3 2.91060 0.12217 0.22094 0.00000 0.22335 3.13394 R4 3.25033 0.15990 0.00000 0.00000 0.00000 3.25033 R5 2.00005 0.21439 0.14779 0.00000 0.15636 2.15641 R6 2.69822 -0.05943 -0.07505 0.00000 -0.06905 2.62916 R7 2.07870 -0.00004 0.00008 0.00000 0.00008 2.07877 R8 2.57367 0.09219 0.07521 0.00000 0.07836 2.65203 R9 2.07869 0.00000 0.00006 0.00000 0.00007 2.07876 R10 2.09152 0.01580 0.02149 0.00000 0.02149 2.11301 R11 2.90729 0.11784 0.21432 0.00000 0.21547 3.12275 R12 3.26098 0.14879 0.00000 0.00000 0.00000 3.26098 R13 2.11479 0.18685 0.13161 0.00000 0.13923 2.25402 R14 2.12995 -0.00013 0.00615 0.00000 0.00615 2.13610 R15 2.14164 0.01138 0.02950 0.00000 0.02950 2.17114 R16 2.86755 -0.01222 -0.01636 0.00000 -0.01189 2.85566 R17 2.12981 -0.00013 0.00586 0.00000 0.00586 2.13567 R18 2.14157 0.01104 0.02936 0.00000 0.02936 2.17093 R19 2.61642 0.09298 0.13555 0.00000 0.12525 2.74167 R20 2.09488 0.05583 0.06805 0.00000 0.07072 2.16560 R21 2.82819 -0.01159 -0.00337 0.00000 -0.00331 2.82488 R22 2.10283 0.05807 0.08395 0.00000 0.08268 2.18551 R23 2.82889 -0.01066 -0.00197 0.00000 -0.00193 2.82696 R24 2.66632 0.00413 0.00628 0.00000 0.00613 2.67244 R25 2.66579 0.00327 0.00522 0.00000 0.00508 2.67086 R26 2.30094 0.00594 0.00422 0.00000 0.00422 2.30516 R27 2.30110 0.00635 0.00454 0.00000 0.00454 2.30564 A1 2.10478 -0.01277 -0.02640 0.00000 -0.02750 2.07728 A2 2.16433 0.01218 0.02156 0.00000 0.01845 2.18278 A3 2.08084 -0.01996 -0.06703 0.00000 -0.08550 1.99534 A4 2.01254 -0.00288 0.00174 0.00000 -0.00341 2.00912 A5 1.59858 -0.02098 -0.03652 0.00000 -0.03742 1.56115 A6 1.05128 0.10632 0.22986 0.00000 0.23992 1.29120 A7 2.10807 -0.00344 0.00343 0.00000 -0.00215 2.10593 A8 2.12527 -0.00059 -0.00206 0.00000 0.00072 2.12599 A9 2.04983 0.00403 -0.00139 0.00000 0.00140 2.05123 A10 2.10931 -0.00250 0.00591 0.00000 0.00048 2.10979 A11 2.04917 0.00343 -0.00273 0.00000 0.00000 2.04916 A12 2.12470 -0.00092 -0.00319 0.00000 -0.00049 2.12422 A13 2.10525 -0.01306 -0.02545 0.00000 -0.02729 2.07796 A14 2.16373 0.01238 0.02036 0.00000 0.01852 2.18224 A15 2.11371 -0.02447 -0.07713 0.00000 -0.09503 2.01868 A16 2.01273 -0.00266 0.00214 0.00000 -0.00310 2.00964 A17 1.54872 -0.01923 -0.03280 0.00000 -0.03336 1.51535 A18 1.07060 0.10578 0.22746 0.00000 0.23813 1.30873 A19 1.88799 0.00034 0.00369 0.00000 0.00360 1.89159 A20 1.91201 0.02275 0.05188 0.00000 0.05087 1.96288 A21 2.00742 -0.01441 -0.03172 0.00000 -0.03150 1.97592 A22 1.84650 -0.00776 -0.01963 0.00000 -0.01947 1.82703 A23 1.92466 0.02285 0.04433 0.00000 0.04069 1.96535 A24 1.87865 -0.02316 -0.04768 0.00000 -0.04251 1.83614 A25 2.01066 -0.01057 -0.02524 0.00000 -0.02635 1.98432 A26 1.88540 -0.00239 -0.00140 0.00000 -0.00041 1.88500 A27 1.91408 0.02429 0.05595 0.00000 0.05476 1.96884 A28 1.92454 0.02228 0.04404 0.00000 0.04024 1.96478 A29 1.87581 -0.02578 -0.05332 0.00000 -0.04726 1.82855 A30 1.84656 -0.00737 -0.01952 0.00000 -0.01947 1.82708 A31 2.27490 -0.01393 -0.00175 0.00000 -0.00498 2.26991 A32 1.87742 -0.00865 -0.01434 0.00000 -0.01307 1.86435 A33 2.13085 0.02258 0.01605 0.00000 0.01791 2.14875 A34 2.28030 -0.00618 0.00906 0.00000 0.00503 2.28532 A35 1.87497 -0.01209 -0.01925 0.00000 -0.01763 1.85734 A36 2.12790 0.01826 0.01015 0.00000 0.01240 2.14030 A37 1.83347 -0.04242 -0.14394 0.00000 -0.13117 1.70230 A38 1.76767 -0.03048 -0.13051 0.00000 -0.11794 1.64974 A39 1.88724 0.01555 0.02172 0.00000 0.02033 1.90757 A40 1.89309 0.00334 0.00697 0.00000 0.00621 1.89930 A41 2.34900 -0.00205 -0.00406 0.00000 -0.00369 2.34531 A42 2.04109 -0.00130 -0.00293 0.00000 -0.00255 2.03854 A43 1.89206 0.00186 0.00490 0.00000 0.00417 1.89623 A44 2.34945 -0.00143 -0.00316 0.00000 -0.00280 2.34664 A45 2.04168 -0.00043 -0.00174 0.00000 -0.00139 2.04029 D1 -3.13896 0.00311 0.00510 0.00000 0.00388 -3.13508 D2 -0.00118 0.00378 -0.00242 0.00000 -0.00179 -0.00297 D3 -0.06001 -0.06719 -0.12030 0.00000 -0.12169 -0.18170 D4 3.07777 -0.06652 -0.12782 0.00000 -0.12736 2.95041 D5 1.19686 0.06090 0.14339 0.00000 0.13947 1.33633 D6 -1.94855 0.06156 0.13587 0.00000 0.13381 -1.81475 D7 -2.10218 0.04491 0.07789 0.00000 0.08169 -2.02050 D8 2.17608 0.04194 0.07217 0.00000 0.07531 2.25140 D9 0.05779 0.06494 0.11664 0.00000 0.11521 0.17299 D10 0.97976 -0.02239 -0.04151 0.00000 -0.04037 0.93939 D11 -1.02516 -0.02536 -0.04722 0.00000 -0.04674 -1.07190 D12 3.13973 -0.00236 -0.00276 0.00000 -0.00685 3.13289 D13 2.31327 0.01858 0.05997 0.00000 0.05073 2.36401 D14 0.30835 0.01561 0.05425 0.00000 0.04436 0.35271 D15 -1.80994 0.03861 0.09872 0.00000 0.08426 -1.72569 D16 -0.07714 -0.02230 -0.06488 0.00000 -0.05116 -0.12830 D17 -2.29013 0.01756 0.03031 0.00000 0.03476 -2.25537 D18 1.92526 0.03727 0.07540 0.00000 0.07130 1.99656 D19 -0.00067 -0.00117 -0.00171 0.00000 -0.00117 -0.00184 D20 3.13836 0.00077 -0.00674 0.00000 -0.00472 3.13364 D21 -3.13860 -0.00181 0.00550 0.00000 0.00426 -3.13434 D22 0.00043 0.00014 0.00047 0.00000 0.00071 0.00114 D23 3.14082 -0.00114 -0.00129 0.00000 -0.00068 3.14014 D24 0.06035 0.06794 0.12086 0.00000 0.12191 0.18226 D25 -1.23823 -0.06021 -0.14127 0.00000 -0.13611 -1.37434 D26 0.00190 -0.00318 0.00396 0.00000 0.00302 0.00492 D27 -3.07857 0.06590 0.12611 0.00000 0.12562 -2.95295 D28 1.90603 -0.06225 -0.13601 0.00000 -0.13240 1.77363 D29 -0.05635 -0.06273 -0.11206 0.00000 -0.11128 -0.16764 D30 2.10373 -0.04285 -0.07309 0.00000 -0.07768 2.02605 D31 -2.17479 -0.04014 -0.06789 0.00000 -0.07172 -2.24651 D32 -3.13976 0.00340 0.00422 0.00000 0.00786 -3.13190 D33 -0.97968 0.02328 0.04319 0.00000 0.04147 -0.93821 D34 1.02499 0.02598 0.04839 0.00000 0.04743 1.07242 D35 1.86314 -0.04271 -0.10909 0.00000 -0.09222 1.77092 D36 -2.25997 -0.02283 -0.07012 0.00000 -0.05861 -2.31858 D37 -0.25530 -0.02012 -0.06491 0.00000 -0.05265 -0.30795 D38 0.11486 0.02439 0.06446 0.00000 0.04989 0.16475 D39 2.30652 -0.01560 -0.02845 0.00000 -0.03228 2.27423 D40 -1.88274 -0.04242 -0.09013 0.00000 -0.08251 -1.96525 D41 -0.00107 -0.00169 -0.00332 0.00000 -0.00253 -0.00360 D42 -2.14036 -0.00839 -0.01805 0.00000 -0.01393 -2.15429 D43 2.13797 0.00305 0.01101 0.00000 0.01570 2.15367 D44 2.13935 0.00621 0.01362 0.00000 0.01046 2.14981 D45 0.00006 -0.00050 -0.00111 0.00000 -0.00094 -0.00088 D46 -2.00479 0.01095 0.02795 0.00000 0.02869 -1.97610 D47 -2.13740 -0.00393 -0.01229 0.00000 -0.01623 -2.15363 D48 2.00649 -0.01064 -0.02703 0.00000 -0.02763 1.97887 D49 0.00164 0.00081 0.00204 0.00000 0.00201 0.00364 D50 -0.00061 -0.00054 -0.00139 0.00000 -0.00166 -0.00227 D51 -3.13475 0.00090 0.01481 0.00000 0.01368 -3.12106 D52 3.13362 -0.00053 -0.01526 0.00000 -0.01429 3.11933 D53 -0.00051 0.00092 0.00094 0.00000 0.00105 0.00054 D54 -1.40287 0.00452 -0.04325 0.00000 -0.04009 -1.44296 D55 1.74700 0.00465 -0.02763 0.00000 -0.02553 1.72148 D56 0.00045 -0.00199 -0.00073 0.00000 -0.00093 -0.00048 D57 -3.14025 0.00107 0.00602 0.00000 0.00572 -3.13453 D58 3.13543 -0.00215 -0.01321 0.00000 -0.01258 3.12285 D59 -0.00528 0.00091 -0.00646 0.00000 -0.00592 -0.01121 D60 1.33545 0.00445 0.05261 0.00000 0.05037 1.38582 D61 -1.81453 0.00270 0.03442 0.00000 0.03279 -1.78174 D62 0.00041 0.00044 -0.00086 0.00000 -0.00084 -0.00043 D63 3.13719 -0.00171 -0.00692 0.00000 -0.00669 3.13050 D64 -3.13451 0.00184 0.01362 0.00000 0.01294 -3.12157 D65 0.00227 -0.00031 0.00755 0.00000 0.00710 0.00936 D66 -0.00012 -0.00169 0.00038 0.00000 0.00026 0.00013 D67 -3.13787 0.00002 0.00523 0.00000 0.00495 -3.13292 D68 -0.00019 0.00224 0.00016 0.00000 0.00040 0.00021 D69 3.14070 -0.00020 -0.00522 0.00000 -0.00493 3.13577 Item Value Threshold Converged? Maximum Force 0.151760 0.000450 NO RMS Force 0.039560 0.000300 NO Maximum Displacement 0.662788 0.001800 NO RMS Displacement 0.205620 0.001200 NO Predicted change in Energy=-1.486291D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.765476 1.519351 0.137338 2 6 0 -2.569534 0.797093 0.298893 3 6 0 -2.575054 -0.594188 0.296346 4 6 0 -3.771665 -1.309472 0.135079 5 1 0 -3.728421 2.637965 0.137381 6 1 0 -1.599744 1.301426 0.422359 7 1 0 -1.608398 -1.104630 0.419185 8 1 0 -3.740641 -2.427196 0.136350 9 6 0 -5.221790 0.863356 -0.308918 10 1 0 -5.515093 1.295400 -1.311445 11 1 0 -6.074732 1.165377 0.399100 12 6 0 -5.220347 -0.647788 -0.305619 13 1 0 -5.513713 -1.084081 -1.306026 14 1 0 -6.076955 -0.939899 0.401950 15 6 0 -3.820897 0.814829 1.705450 16 6 0 -3.838129 -0.635797 1.722392 17 1 0 -4.424217 1.552148 1.068547 18 1 0 -4.458180 -1.393548 1.106851 19 8 0 -2.291708 0.097259 3.357678 20 6 0 -2.863130 -1.057953 2.775514 21 6 0 -2.837942 1.247894 2.745098 22 8 0 -2.442881 2.328972 3.149840 23 8 0 -2.492394 -2.134821 3.212457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406426 0.000000 3 C 2.430933 1.391294 0.000000 4 C 2.828831 2.430961 1.403395 0.000000 5 H 1.119228 2.181264 3.435453 3.947675 0.000000 6 H 2.195251 1.100040 2.135523 3.408308 2.529588 7 H 3.408475 2.134199 1.100030 2.191438 4.310560 8 H 3.946625 3.434232 2.178098 1.118155 5.065176 9 C 1.658410 2.721817 3.081556 2.649750 2.361900 10 H 2.282605 3.393791 3.846994 3.452149 2.663414 11 H 2.350846 3.525916 3.918465 3.390974 2.782479 12 C 2.647518 3.078949 2.713450 1.652489 3.635693 13 H 3.452171 3.844836 3.382795 2.272073 4.373136 14 H 3.385390 3.915324 3.520508 2.349929 4.287974 15 C 1.719999 1.882718 2.350112 2.642185 2.406495 16 C 2.676254 2.385132 1.905439 1.725635 3.638930 17 H 1.141124 2.145303 2.936402 3.079944 1.590660 18 H 3.147185 3.003113 2.200468 1.192775 4.210168 19 O 3.816402 3.150099 3.151212 3.815011 4.346221 20 C 3.796932 3.108222 2.538570 2.803675 4.622584 21 C 2.781082 2.501836 3.075510 3.771493 3.086330 22 O 3.388201 3.238919 4.087146 4.908434 3.289832 23 O 4.942678 4.134117 3.299104 3.433364 5.810623 6 7 8 9 10 6 H 0.000000 7 H 2.406073 0.000000 8 H 4.309044 2.525003 0.000000 9 C 3.721007 4.178481 3.635904 0.000000 10 H 4.282064 4.900765 4.370642 1.130376 0.000000 11 H 4.477116 5.010137 4.292272 1.148919 1.804457 12 C 4.175902 3.712173 2.356090 1.511148 2.207836 13 H 4.898684 4.269457 2.651074 2.207250 2.379488 14 H 5.006932 4.471626 2.782257 2.118577 2.871928 15 C 2.610866 3.199055 3.602671 2.454085 3.493265 16 C 3.233154 2.624853 2.394606 2.878923 3.968110 17 H 2.908276 3.925427 4.143844 1.734349 2.630644 18 H 3.987740 2.945780 1.589076 2.771483 3.767713 19 O 3.247296 3.247490 4.341570 4.755650 5.798833 20 C 3.563727 2.669985 3.100005 4.332254 5.410583 21 C 2.632701 3.529309 4.596381 3.893278 4.860549 22 O 3.034120 4.465699 5.778100 4.672620 5.514510 23 O 4.515447 3.105658 3.332572 5.370172 6.431859 11 12 13 14 15 11 H 0.000000 12 C 2.124657 0.000000 13 H 2.877891 1.130145 0.000000 14 H 2.105279 1.148808 1.804221 0.000000 15 C 2.628537 2.853438 3.942140 3.141334 0.000000 16 C 3.161917 2.454282 3.489965 2.616942 1.450827 17 H 1.822622 2.713277 3.711509 3.063690 1.145985 18 H 3.108416 1.769782 2.651772 1.822941 2.375158 19 O 4.919891 4.748870 5.790252 4.913259 2.362876 20 C 4.572190 3.901037 4.866748 3.997050 2.360014 21 C 3.998416 4.310028 5.386044 4.557191 1.494863 22 O 4.702219 5.340002 6.397943 5.607398 2.505558 23 O 5.624893 4.693597 5.536164 4.709125 3.568813 16 17 18 19 20 16 C 0.000000 17 H 2.357566 0.000000 18 H 1.156521 2.946141 0.000000 19 O 2.367055 3.450278 3.461550 0.000000 20 C 1.495963 3.487600 2.332647 1.414197 0.000000 21 C 2.365290 2.328017 3.505174 1.413360 2.306186 22 O 3.574099 2.976731 4.700254 2.246463 3.433365 23 O 2.505667 4.682097 2.974454 2.245784 1.219840 21 22 23 21 C 0.000000 22 O 1.220090 0.000000 23 O 3.432287 4.464507 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 1.297861 1.411851 0.381507 2 6 0 0.496663 0.714024 1.303002 3 6 0 0.485747 -0.677084 1.322917 4 6 0 1.270458 -1.416519 0.424596 5 1 0 1.290368 2.530985 0.393827 6 1 0 -0.134137 1.237941 2.036276 7 1 0 -0.154534 -1.167798 2.070785 8 1 0 1.239411 -2.533385 0.468371 9 6 0 2.464096 0.726294 -0.577780 10 1 0 3.467544 1.151808 -0.278146 11 1 0 2.345657 1.011350 -1.684456 12 6 0 2.443083 -0.784509 -0.553277 13 1 0 3.434759 -1.227155 -0.240430 14 1 0 2.320169 -1.093538 -1.652892 15 6 0 0.010865 0.707144 -0.515948 16 6 0 -0.010566 -0.743525 -0.515548 17 1 0 0.883109 1.431781 -0.681389 18 1 0 0.835766 -1.513979 -0.681865 19 8 0 -2.218302 0.021501 -0.136616 20 6 0 -1.431185 -1.145332 -0.274097 21 6 0 -1.392996 1.160538 -0.274654 22 8 0 -1.935799 2.249593 -0.185538 23 8 0 -2.012433 -2.214256 -0.187145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3284614 0.9062041 0.6459562 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 476.9655093036 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998857 -0.001248 0.047473 -0.005430 Ang= -5.48 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) = 0.375113191212 A.U. after 19 cycles NFock= 18 Conv=0.92D-08 -V/T= 1.0079 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 -0.013761801 -0.011919801 -0.080518047 2 6 0.090265051 -0.032415553 -0.094023857 3 6 0.092631866 0.027916485 -0.098026815 4 6 -0.022744723 0.015860316 -0.060937324 5 1 0.004612238 0.002947647 -0.017871538 6 1 -0.002030662 0.005296493 -0.001649459 7 1 -0.001982639 -0.005161259 -0.001464006 8 1 0.004573856 -0.003085341 -0.018968817 9 6 0.023107653 0.008529860 -0.038067009 10 1 0.008268612 -0.005232043 0.006042657 11 1 0.015296107 0.005148648 -0.006770018 12 6 0.024620863 -0.009329763 -0.035184333 13 1 0.007849136 0.005338014 0.005618999 14 1 0.015393142 -0.005647756 -0.006605656 15 6 -0.021650405 0.005902363 0.104345493 16 6 -0.025989876 -0.010514143 0.089289316 17 1 -0.093282145 0.024308717 0.139460232 18 1 -0.076473716 -0.017571648 0.128462682 19 8 -0.009218883 -0.000136359 -0.002407095 20 6 -0.009406649 0.017414016 -0.008006873 21 6 -0.010353312 -0.017729641 -0.005069990 22 8 0.000126757 0.001846623 0.001158649 23 8 0.000149529 -0.001765876 0.001192808 ------------------------------------------------------------------- Cartesian Forces: Max 0.139460232 RMS 0.042821965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173163417 RMS 0.030378700 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00768 0.00943 0.00983 0.01100 0.01363 Eigenvalues --- 0.01391 0.01739 0.01904 0.02126 0.02396 Eigenvalues --- 0.02524 0.02800 0.02982 0.03393 0.03583 Eigenvalues --- 0.04805 0.04981 0.05110 0.05425 0.08196 Eigenvalues --- 0.08708 0.08793 0.10602 0.10673 0.11707 Eigenvalues --- 0.13820 0.15091 0.15822 0.15995 0.15999 Eigenvalues --- 0.18827 0.20086 0.21975 0.24044 0.24532 Eigenvalues --- 0.24999 0.24999 0.27464 0.28353 0.30325 Eigenvalues --- 0.31012 0.31012 0.31013 0.31070 0.31109 Eigenvalues --- 0.31730 0.32459 0.33557 0.33561 0.33684 Eigenvalues --- 0.33684 0.34427 0.36218 0.40710 0.43061 Eigenvalues --- 0.46631 0.51888 0.52729 0.67052 0.96941 Eigenvalues --- 0.969571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.21042352D-01 EMin= 7.67537241D-03 Quartic linear search produced a step of 0.16484. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.08138449 RMS(Int)= 0.00680137 Iteration 2 RMS(Cart)= 0.00656992 RMS(Int)= 0.00180979 Iteration 3 RMS(Cart)= 0.00005372 RMS(Int)= 0.00180942 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00180942 Iteration 1 RMS(Cart)= 0.00026346 RMS(Int)= 0.00009993 Iteration 2 RMS(Cart)= 0.00008914 RMS(Int)= 0.00011059 Iteration 3 RMS(Cart)= 0.00003264 RMS(Int)= 0.00011930 Iteration 4 RMS(Cart)= 0.00001336 RMS(Int)= 0.00012341 Iteration 5 RMS(Cart)= 0.00000608 RMS(Int)= 0.00012530 Iteration 6 RMS(Cart)= 0.00000296 RMS(Int)= 0.00012618 Iteration 7 RMS(Cart)= 0.00000149 RMS(Int)= 0.00012661 Iteration 8 RMS(Cart)= 0.00000076 RMS(Int)= 0.00012682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65776 0.06713 0.01354 0.09612 0.10931 2.76707 R2 2.11503 0.00310 0.00376 0.00906 0.01283 2.12786 R3 3.13394 -0.03998 0.03682 -0.03442 0.00256 3.13650 R4 3.25033 0.12235 0.00000 0.00000 0.00000 3.25033 R5 2.15641 0.17316 0.02577 0.23062 0.25529 2.41170 R6 2.62916 -0.02357 -0.01138 -0.05565 -0.06738 2.56178 R7 2.07877 0.00045 0.00001 0.00082 0.00083 2.07961 R8 2.65203 0.06419 0.01292 0.09012 0.10305 2.75509 R9 2.07876 0.00049 0.00001 0.00088 0.00089 2.07964 R10 2.11301 0.00319 0.00354 0.00901 0.01255 2.12555 R11 3.12275 -0.04099 0.03552 -0.03621 -0.00092 3.12183 R12 3.26098 0.11506 0.00000 0.00000 0.00000 3.26098 R13 2.25402 0.15580 0.02295 0.22492 0.24599 2.50001 R14 2.13610 -0.00950 0.00101 -0.01633 -0.01532 2.12078 R15 2.17114 -0.01417 0.00486 -0.02103 -0.01617 2.15497 R16 2.85566 -0.01370 -0.00196 -0.03417 -0.03623 2.81942 R17 2.13567 -0.00907 0.00097 -0.01559 -0.01462 2.12104 R18 2.17093 -0.01411 0.00484 -0.02092 -0.01608 2.15486 R19 2.74167 0.02984 0.02065 0.07698 0.09825 2.83991 R20 2.16560 -0.03593 0.01166 -0.09976 -0.08821 2.07739 R21 2.82488 -0.01639 -0.00055 -0.02785 -0.02836 2.79652 R22 2.18551 -0.04112 0.01363 -0.10292 -0.09102 2.09449 R23 2.82696 -0.01717 -0.00032 -0.02874 -0.02899 2.79797 R24 2.67244 -0.00722 0.00101 -0.01328 -0.01240 2.66005 R25 2.67086 -0.00729 0.00084 -0.01371 -0.01303 2.65784 R26 2.30516 0.00203 0.00070 0.00255 0.00324 2.30841 R27 2.30564 0.00206 0.00075 0.00264 0.00339 2.30902 A1 2.07728 -0.01515 -0.00453 -0.04547 -0.05232 2.02496 A2 2.18278 0.01382 0.00304 0.03219 0.02535 2.20813 A3 1.99534 0.05690 -0.01409 0.18426 0.16759 2.16293 A4 2.00912 -0.00496 -0.00056 -0.01308 -0.01744 1.99168 A5 1.56115 -0.00294 -0.00617 -0.02671 -0.03110 1.53005 A6 1.29120 -0.02141 0.03955 -0.01930 0.01543 1.30663 A7 2.10593 -0.01879 -0.00035 -0.03747 -0.03924 2.06668 A8 2.12599 0.00341 0.00012 0.00356 0.00392 2.12991 A9 2.05123 0.01549 0.00023 0.03429 0.03479 2.08602 A10 2.10979 -0.02142 0.00008 -0.04581 -0.04684 2.06294 A11 2.04916 0.01660 0.00000 0.03794 0.03795 2.08711 A12 2.12422 0.00490 -0.00008 0.00815 0.00807 2.13229 A13 2.07796 -0.01618 -0.00450 -0.04592 -0.05283 2.02513 A14 2.18224 0.01578 0.00305 0.03627 0.02965 2.21190 A15 2.01868 0.05528 -0.01566 0.17724 0.15980 2.17848 A16 2.00964 -0.00568 -0.00051 -0.01569 -0.01965 1.98999 A17 1.51535 -0.00064 -0.00550 -0.01817 -0.02201 1.49334 A18 1.30873 -0.02263 0.03925 -0.02404 0.00990 1.31863 A19 1.89159 -0.00068 0.00059 0.00106 0.00263 1.89422 A20 1.96288 -0.00691 0.00839 -0.01380 -0.00511 1.95777 A21 1.97592 -0.00104 -0.00519 -0.01803 -0.02543 1.95049 A22 1.82703 0.00171 -0.00321 0.00329 -0.00036 1.82667 A23 1.96535 0.00466 0.00671 0.02029 0.02748 1.99283 A24 1.83614 0.00242 -0.00701 0.00889 0.00267 1.83881 A25 1.98432 0.00028 -0.00434 -0.01265 -0.01961 1.96471 A26 1.88500 -0.00175 -0.00007 -0.00273 -0.00181 1.88319 A27 1.96884 -0.00664 0.00903 -0.01281 -0.00326 1.96558 A28 1.96478 0.00442 0.00663 0.01924 0.02648 1.99126 A29 1.82855 0.00190 -0.00779 0.00671 -0.00006 1.82849 A30 1.82708 0.00192 -0.00321 0.00383 0.00016 1.82725 A31 2.26991 -0.00225 -0.00082 0.02171 0.02199 2.29190 A32 1.86435 -0.00452 -0.00216 -0.01199 -0.01445 1.84989 A33 2.14875 0.00678 0.00295 -0.01009 -0.00822 2.14053 A34 2.28532 0.00195 0.00083 0.03680 0.03849 2.32382 A35 1.85734 -0.00514 -0.00291 -0.01511 -0.01827 1.83907 A36 2.14030 0.00318 0.00204 -0.02221 -0.02120 2.11910 A37 1.70230 0.01363 -0.02162 -0.06881 -0.08830 1.61400 A38 1.64974 0.01921 -0.01944 -0.06160 -0.07922 1.57051 A39 1.90757 0.00383 0.00335 0.00609 0.00955 1.91712 A40 1.89930 0.00330 0.00102 0.01169 0.01297 1.91227 A41 2.34531 -0.00164 -0.00061 -0.00591 -0.00668 2.33862 A42 2.03854 -0.00168 -0.00042 -0.00589 -0.00648 2.03205 A43 1.89623 0.00254 0.00069 0.00931 0.01020 1.90643 A44 2.34664 -0.00131 -0.00046 -0.00484 -0.00543 2.34121 A45 2.04029 -0.00124 -0.00023 -0.00454 -0.00491 2.03539 D1 -3.13508 0.00241 0.00064 0.01503 0.01424 -3.12084 D2 -0.00297 0.01737 -0.00029 0.06309 0.06045 0.05748 D3 -0.18170 -0.04025 -0.02006 -0.16239 -0.18153 -0.36324 D4 2.95041 -0.02529 -0.02099 -0.11433 -0.13532 2.81508 D5 1.33633 -0.02350 0.02299 -0.04881 -0.02208 1.31425 D6 -1.81475 -0.00854 0.02206 -0.00076 0.02413 -1.79061 D7 -2.02050 0.03556 0.01347 0.14330 0.15788 -1.86262 D8 2.25140 0.03778 0.01241 0.14641 0.15959 2.41098 D9 0.17299 0.04036 0.01899 0.15763 0.17732 0.35031 D10 0.93939 -0.00671 -0.00665 -0.03134 -0.03817 0.90122 D11 -1.07190 -0.00449 -0.00770 -0.02824 -0.03647 -1.10836 D12 3.13289 -0.00191 -0.00113 -0.01702 -0.01873 3.11415 D13 2.36401 -0.01938 0.00836 -0.06763 -0.06009 2.30391 D14 0.35271 -0.01717 0.00731 -0.06452 -0.05838 0.29433 D15 -1.72569 -0.01458 0.01389 -0.05330 -0.04065 -1.76634 D16 -0.12830 -0.01106 -0.00843 -0.04395 -0.05347 -0.18177 D17 -2.25537 -0.00774 0.00573 -0.02820 -0.02280 -2.27817 D18 1.99656 -0.00675 0.01175 -0.02609 -0.01197 1.98459 D19 -0.00184 -0.00068 -0.00019 -0.00257 -0.00243 -0.00427 D20 3.13364 0.01464 -0.00078 0.04763 0.04673 -3.10282 D21 -3.13434 -0.01496 0.00070 -0.04847 -0.04730 3.10154 D22 0.00114 0.00036 0.00012 0.00172 0.00186 0.00300 D23 3.14014 -0.00127 -0.00011 -0.01035 -0.00950 3.13064 D24 0.18226 0.04102 0.02010 0.16472 0.18404 0.36630 D25 -1.37434 0.02483 -0.02244 0.05606 0.02959 -1.34475 D26 0.00492 -0.01729 0.00050 -0.06282 -0.06011 -0.05518 D27 -2.95295 0.02500 0.02071 0.11225 0.13343 -2.81952 D28 1.77363 0.00880 -0.02183 0.00359 -0.02102 1.75261 D29 -0.16764 -0.03965 -0.01834 -0.15432 -0.17399 -0.34163 D30 2.02605 -0.03503 -0.01280 -0.14035 -0.15493 1.87112 D31 -2.24651 -0.03746 -0.01182 -0.14450 -0.15765 -2.40416 D32 -3.13190 0.00227 0.00130 0.01779 0.01949 -3.11241 D33 -0.93821 0.00689 0.00684 0.03176 0.03855 -0.89966 D34 1.07242 0.00446 0.00782 0.02761 0.03583 1.10825 D35 1.77092 0.01294 -0.01520 0.04596 0.03275 1.80367 D36 -2.31858 0.01756 -0.00966 0.05992 0.05181 -2.26676 D37 -0.30795 0.01513 -0.00868 0.05577 0.04909 -0.25886 D38 0.16475 0.01612 0.00822 0.05664 0.06528 0.23002 D39 2.27423 0.00977 -0.00532 0.03455 0.02975 2.30398 D40 -1.96525 0.00851 -0.01360 0.02879 0.01420 -1.95106 D41 -0.00360 -0.00087 -0.00042 -0.00319 -0.00368 -0.00728 D42 -2.15429 -0.00226 -0.00230 -0.00494 -0.00666 -2.16095 D43 2.15367 -0.00765 0.00259 -0.02219 -0.01941 2.13427 D44 2.14981 0.00108 0.00172 0.00012 0.00120 2.15101 D45 -0.00088 -0.00032 -0.00016 -0.00162 -0.00177 -0.00265 D46 -1.97610 -0.00570 0.00473 -0.01887 -0.01452 -1.99062 D47 -2.15363 0.00671 -0.00267 0.01877 0.01582 -2.13781 D48 1.97887 0.00531 -0.00455 0.01702 0.01285 1.99171 D49 0.00364 -0.00008 0.00033 -0.00023 0.00010 0.00374 D50 -0.00227 -0.00079 -0.00027 -0.00592 -0.00661 -0.00888 D51 -3.12106 -0.00031 0.00226 0.02104 0.02464 -3.09643 D52 3.11933 -0.00016 -0.00236 -0.02721 -0.03124 3.08809 D53 0.00054 0.00032 0.00017 -0.00025 0.00000 0.00054 D54 -1.44296 0.02178 -0.00661 0.01107 0.00134 -1.44163 D55 1.72148 0.02119 -0.00421 0.03534 0.02944 1.75092 D56 -0.00048 -0.00154 -0.00015 -0.00220 -0.00234 -0.00282 D57 -3.13453 0.00056 0.00094 0.00970 0.01085 -3.12368 D58 3.12285 -0.00108 -0.00207 -0.02120 -0.02387 3.09897 D59 -0.01121 0.00103 -0.00098 -0.00930 -0.01069 -0.02189 D60 1.38582 -0.01428 0.00830 0.00820 0.02027 1.40609 D61 -1.78174 -0.01492 0.00540 -0.02226 -0.01483 -1.79657 D62 -0.00043 0.00100 -0.00014 0.00262 0.00234 0.00191 D63 3.13050 -0.00094 -0.00110 -0.01106 -0.01224 3.11826 D64 -3.12157 0.00144 0.00213 0.02586 0.02809 -3.09348 D65 0.00936 -0.00049 0.00117 0.01218 0.01351 0.02287 D66 0.00013 -0.00200 0.00004 -0.00406 -0.00392 -0.00379 D67 -3.13292 -0.00044 0.00082 0.00691 0.00782 -3.12510 D68 0.00021 0.00221 0.00007 0.00391 0.00392 0.00413 D69 3.13577 0.00052 -0.00081 -0.00563 -0.00668 3.12909 Item Value Threshold Converged? Maximum Force 0.129597 0.000450 NO RMS Force 0.025281 0.000300 NO Maximum Displacement 0.408768 0.001800 NO RMS Displacement 0.084492 0.001200 NO Predicted change in Energy=-1.652804D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.746578 1.474684 0.172622 2 6 0 -2.460525 0.774577 0.171002 3 6 0 -2.464099 -0.581048 0.167050 4 6 0 -3.750803 -1.266570 0.170120 5 1 0 -3.696741 2.599456 0.154918 6 1 0 -1.502103 1.314187 0.207143 7 1 0 -1.509223 -1.126969 0.202874 8 1 0 -3.711312 -2.390577 0.155606 9 6 0 -5.210039 0.853159 -0.303614 10 1 0 -5.485788 1.307390 -1.292112 11 1 0 -6.055481 1.156146 0.399132 12 6 0 -5.205884 -0.638793 -0.296505 13 1 0 -5.481923 -1.102409 -1.280710 14 1 0 -6.054616 -0.928407 0.407813 15 6 0 -3.906989 0.846946 1.765923 16 6 0 -3.924216 -0.655746 1.774689 17 1 0 -4.500987 1.576277 1.196965 18 1 0 -4.527729 -1.410004 1.231255 19 8 0 -2.358418 0.097198 3.371841 20 6 0 -2.932383 -1.053629 2.799480 21 6 0 -2.908970 1.249145 2.781877 22 8 0 -2.505304 2.324254 3.199240 23 8 0 -2.550930 -2.127571 3.239188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464269 0.000000 3 C 2.422977 1.355636 0.000000 4 C 2.741258 2.414767 1.457929 0.000000 5 H 1.126015 2.204239 3.411035 3.866434 0.000000 6 H 2.250471 1.100481 2.125785 3.423204 2.543832 7 H 3.431511 2.126468 1.100500 2.246161 4.321316 8 H 3.865459 3.403367 2.197742 1.124795 4.990054 9 C 1.659762 2.791283 3.133474 2.616686 2.355817 10 H 2.279975 3.402471 3.850449 3.431263 2.638943 11 H 2.341753 3.622340 3.996215 3.351648 2.776047 12 C 2.610831 3.123007 2.781296 1.652001 3.601048 13 H 3.430015 3.841796 3.387490 2.264649 4.353356 14 H 3.340239 3.984185 3.615307 2.340600 4.250805 15 C 1.719999 2.154360 2.584085 2.652911 2.389734 16 C 2.671499 2.600006 2.173022 1.725636 3.643040 17 H 1.276218 2.420498 3.140652 3.114317 1.667203 18 H 3.170540 3.189022 2.465414 1.322949 4.233770 19 O 3.749595 3.273322 3.277479 3.748282 4.289638 20 C 3.735727 3.236338 2.715199 2.762007 4.574164 21 C 2.749667 2.691280 3.222552 3.722739 3.056932 22 O 3.379785 3.402018 4.199602 4.860129 3.280725 23 O 4.879512 4.224263 3.440538 3.405905 5.759373 6 7 8 9 10 6 H 0.000000 7 H 2.441170 0.000000 8 H 4.313762 2.539318 0.000000 9 C 3.771234 4.227703 3.602623 0.000000 10 H 4.256472 4.896341 4.349669 1.122271 0.000000 11 H 4.560163 5.091129 4.258366 1.140362 1.791015 12 C 4.217320 3.762047 2.346679 1.491975 2.203907 13 H 4.888007 4.240751 2.618672 2.202927 2.409830 14 H 5.078865 4.554341 2.773558 2.096048 2.865676 15 C 2.903720 3.476887 3.621184 2.445601 3.472203 16 C 3.493490 2.919734 2.382519 2.872190 3.962030 17 H 3.168872 4.152880 4.176596 1.810356 2.690286 18 H 4.198147 3.201414 1.668856 2.818383 3.830077 19 O 3.497093 3.501724 4.285268 4.712981 5.744343 20 C 3.791104 2.961946 3.063369 4.295666 5.369862 21 C 2.934751 3.775774 4.559456 3.869364 4.820869 22 O 3.313502 4.677748 5.740017 4.663657 5.485394 23 O 4.705214 3.362374 3.305168 5.339200 6.398830 11 12 13 14 15 11 H 0.000000 12 C 2.104169 0.000000 13 H 2.872614 1.122407 0.000000 14 H 2.084571 1.140301 1.791470 0.000000 15 C 2.565101 2.854498 3.944918 3.099782 0.000000 16 C 3.117274 2.435735 3.458529 2.545839 1.502817 17 H 1.797081 2.762945 3.778422 3.051224 1.099305 18 H 3.100255 1.840846 2.704639 1.800383 2.401044 19 O 4.860725 4.701756 5.730757 4.847599 2.353544 20 C 4.516472 3.863420 4.811495 3.934983 2.372822 21 C 3.947994 4.279785 5.352991 4.502556 1.479854 22 O 4.669994 5.319118 6.377479 5.565024 2.490292 23 O 5.579479 4.665444 5.483717 4.661598 3.585688 16 17 18 19 20 16 C 0.000000 17 H 2.376628 0.000000 18 H 1.108355 2.986598 0.000000 19 O 2.359989 3.392399 3.399952 0.000000 20 C 1.480622 3.456151 2.265272 1.407635 0.000000 21 C 2.381967 2.270128 3.477914 1.406467 2.302961 22 O 3.594866 2.924265 4.680582 2.238559 3.428163 23 O 2.489366 4.657455 2.907650 2.237019 1.221557 21 22 23 21 C 0.000000 22 O 1.221882 0.000000 23 O 3.426301 4.452238 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 1.262158 1.371292 0.356057 2 6 0 0.589339 0.690318 1.464061 3 6 0 0.585299 -0.665207 1.480935 4 6 0 1.247739 -1.369719 0.389884 5 1 0 1.259028 2.496696 0.392994 6 1 0 0.063299 1.244031 2.256362 7 1 0 0.053949 -1.196957 2.284682 8 1 0 1.231886 -2.493003 0.445969 9 6 0 2.426283 0.728641 -0.637231 10 1 0 3.416926 1.179744 -0.364058 11 1 0 2.268401 1.018351 -1.728820 12 6 0 2.407844 -0.763093 -0.617720 13 1 0 3.388693 -1.229744 -0.334932 14 1 0 2.246278 -1.065968 -1.705125 15 6 0 -0.019039 0.739622 -0.602025 16 6 0 -0.027837 -0.763169 -0.601490 17 1 0 0.780927 1.460653 -0.822571 18 1 0 0.745138 -1.525730 -0.823890 19 8 0 -2.201397 0.011261 -0.106070 20 6 0 -1.421816 -1.147359 -0.282960 21 6 0 -1.403219 1.155527 -0.284161 22 8 0 -1.962333 2.236071 -0.170975 23 8 0 -2.003149 -2.215980 -0.172044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2854980 0.8882430 0.6538965 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 473.8931212586 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.001309 -0.010323 -0.002419 Ang= -1.22 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) = 0.214665227049 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0046 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 0.014311252 -0.035350203 -0.033011004 2 6 0.016368437 0.002408580 -0.065304932 3 6 0.016970555 -0.000406749 -0.063773959 4 6 0.005378096 0.034198308 -0.020296325 5 1 0.002107248 -0.005795519 -0.012908079 6 1 -0.005719473 0.006171258 0.000806781 7 1 -0.005567513 -0.005870567 0.000640435 8 1 0.002037221 0.005204866 -0.013628344 9 6 0.038155445 0.020152088 -0.029080099 10 1 0.007305485 -0.004292801 0.001315349 11 1 0.010903733 0.007236246 -0.004268082 12 6 0.037023521 -0.020592900 -0.029204364 13 1 0.006508275 0.004503743 0.000883178 14 1 0.011089413 -0.008021229 -0.003982850 15 6 0.000479726 -0.027396123 0.039548852 16 6 0.002134978 0.021991737 0.027966968 17 1 -0.080117738 0.027509558 0.103788314 18 1 -0.070295715 -0.020111515 0.099569088 19 8 -0.000703895 -0.000411029 0.004164805 20 6 -0.004069857 0.009643789 -0.001847447 21 6 -0.005638252 -0.010213851 -0.002360574 22 8 0.000521361 -0.000267929 0.000396808 23 8 0.000817695 -0.000289761 0.000585482 ------------------------------------------------------------------- Cartesian Forces: Max 0.103788314 RMS 0.028630393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114901470 RMS 0.018160866 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.60D-01 DEPred=-1.65D-01 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 7.66D-01 DXNew= 8.4853D-01 2.2993D+00 Trust test= 9.71D-01 RLast= 7.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00777 0.00945 0.00985 0.01128 0.01374 Eigenvalues --- 0.01396 0.01780 0.01997 0.02153 0.02401 Eigenvalues --- 0.02520 0.02862 0.03390 0.03626 0.03742 Eigenvalues --- 0.04638 0.05124 0.05436 0.06019 0.07944 Eigenvalues --- 0.08412 0.08635 0.10477 0.11082 0.11302 Eigenvalues --- 0.12467 0.13588 0.14729 0.15978 0.16420 Eigenvalues --- 0.18379 0.19419 0.19867 0.22142 0.24569 Eigenvalues --- 0.24993 0.24997 0.25220 0.28420 0.31011 Eigenvalues --- 0.31012 0.31013 0.31030 0.31074 0.31480 Eigenvalues --- 0.32429 0.33404 0.33561 0.33623 0.33681 Eigenvalues --- 0.33684 0.35113 0.36021 0.40897 0.43089 Eigenvalues --- 0.47216 0.51073 0.57374 0.72781 0.96941 Eigenvalues --- 0.969571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.26955352D-01 EMin= 7.76992826D-03 Quartic linear search produced a step of 1.37604. Iteration 1 RMS(Cart)= 0.08920551 RMS(Int)= 0.04749686 Iteration 2 RMS(Cart)= 0.05238978 RMS(Int)= 0.01067224 Iteration 3 RMS(Cart)= 0.00659715 RMS(Int)= 0.00878198 Iteration 4 RMS(Cart)= 0.00003867 RMS(Int)= 0.00878191 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00878191 Iteration 1 RMS(Cart)= 0.00149895 RMS(Int)= 0.00054392 Iteration 2 RMS(Cart)= 0.00049952 RMS(Int)= 0.00060142 Iteration 3 RMS(Cart)= 0.00017735 RMS(Int)= 0.00064661 Iteration 4 RMS(Cart)= 0.00007038 RMS(Int)= 0.00066711 Iteration 5 RMS(Cart)= 0.00003181 RMS(Int)= 0.00067627 Iteration 6 RMS(Cart)= 0.00001581 RMS(Int)= 0.00068055 Iteration 7 RMS(Cart)= 0.00000825 RMS(Int)= 0.00068264 Iteration 8 RMS(Cart)= 0.00000439 RMS(Int)= 0.00068369 Iteration 9 RMS(Cart)= 0.00000236 RMS(Int)= 0.00068424 Iteration 10 RMS(Cart)= 0.00000127 RMS(Int)= 0.00068452 Iteration 11 RMS(Cart)= 0.00000068 RMS(Int)= 0.00068467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76707 0.00035 0.15041 -0.08524 0.06243 2.82949 R2 2.12786 -0.00549 0.01765 -0.03414 -0.01649 2.11137 R3 3.13650 -0.04893 0.00352 -0.17515 -0.17106 2.96543 R4 3.25033 0.06202 0.00000 0.00000 0.00000 3.25033 R5 2.41170 0.11490 0.35129 0.16094 0.50526 2.91697 R6 2.56178 -0.00965 -0.09272 0.02463 -0.07312 2.48866 R7 2.07961 -0.00193 0.00115 -0.00945 -0.00830 2.07131 R8 2.75509 0.00307 0.14181 -0.07169 0.06855 2.82364 R9 2.07964 -0.00190 0.00122 -0.00938 -0.00816 2.07149 R10 2.12555 -0.00495 0.01727 -0.03165 -0.01438 2.11117 R11 3.12183 -0.04885 -0.00127 -0.17216 -0.17392 2.94791 R12 3.26098 0.05638 0.00000 0.00000 0.00000 3.26098 R13 2.50001 0.10450 0.33850 0.17870 0.50537 3.00538 R14 2.12078 -0.00469 -0.02108 -0.00476 -0.02583 2.09495 R15 2.15497 -0.00879 -0.02225 -0.01866 -0.04091 2.11406 R16 2.81942 -0.00062 -0.04986 0.03481 -0.01492 2.80451 R17 2.12104 -0.00424 -0.02012 -0.00339 -0.02351 2.09753 R18 2.15486 -0.00868 -0.02212 -0.01815 -0.04027 2.11458 R19 2.83991 -0.00283 0.13519 -0.07909 0.06050 2.90041 R20 2.07739 -0.00435 -0.12138 0.03481 -0.08555 1.99184 R21 2.79652 -0.00413 -0.03903 0.01181 -0.02732 2.76920 R22 2.09449 -0.00906 -0.12525 0.01958 -0.10937 1.98512 R23 2.79797 -0.00291 -0.03989 0.01792 -0.02211 2.77586 R24 2.66005 -0.00547 -0.01706 -0.00781 -0.02450 2.63554 R25 2.65784 -0.00453 -0.01793 -0.00380 -0.02132 2.63652 R26 2.30841 0.00072 0.00446 -0.00067 0.00379 2.31220 R27 2.30902 0.00007 0.00466 -0.00197 0.00269 2.31171 A1 2.02496 -0.00506 -0.07199 0.02024 -0.06801 1.95695 A2 2.20813 -0.00495 0.03488 -0.07497 -0.09123 2.11690 A3 2.16293 0.01970 0.23061 -0.02551 0.21416 2.37709 A4 1.99168 0.00027 -0.02400 0.01625 -0.02819 1.96349 A5 1.53005 -0.00180 -0.04280 0.01433 -0.02310 1.50695 A6 1.30663 0.00781 0.02124 0.11963 0.13085 1.43748 A7 2.06668 -0.00480 -0.05400 0.01358 -0.05112 2.01556 A8 2.12991 -0.00608 0.00539 -0.04897 -0.04120 2.08870 A9 2.08602 0.01059 0.04787 0.03400 0.08392 2.16994 A10 2.06294 -0.00444 -0.06446 0.02481 -0.04923 2.01371 A11 2.08711 0.01001 0.05222 0.02625 0.07993 2.16704 A12 2.13229 -0.00592 0.01111 -0.05242 -0.03939 2.09290 A13 2.02513 -0.00417 -0.07270 0.02692 -0.06257 1.96256 A14 2.21190 -0.00541 0.04080 -0.07936 -0.08873 2.12317 A15 2.17848 0.01756 0.21988 -0.03500 0.19720 2.37567 A16 1.98999 0.00005 -0.02703 0.01520 -0.03064 1.95935 A17 1.49334 -0.00110 -0.03028 0.01543 -0.01042 1.48292 A18 1.31863 0.00902 0.01362 0.12653 0.12851 1.44714 A19 1.89422 -0.00180 0.00362 -0.01372 -0.00515 1.88906 A20 1.95777 -0.00699 -0.00703 -0.05042 -0.05367 1.90410 A21 1.95049 0.00170 -0.03499 0.02953 -0.01970 1.93079 A22 1.82667 0.00195 -0.00050 0.01371 0.00963 1.83631 A23 1.99283 0.00419 0.03782 0.01014 0.05142 2.04425 A24 1.83881 0.00070 0.00368 0.00768 0.01444 1.85325 A25 1.96471 0.00071 -0.02698 0.01863 -0.02359 1.94112 A26 1.88319 -0.00141 -0.00249 -0.00683 -0.00329 1.87990 A27 1.96558 -0.00682 -0.00449 -0.05182 -0.05293 1.91264 A28 1.99126 0.00421 0.03644 0.01102 0.05071 2.04197 A29 1.82849 0.00148 -0.00008 0.01450 0.01839 1.84688 A30 1.82725 0.00169 0.00022 0.01210 0.00857 1.83582 A31 2.29190 0.00495 0.03026 0.02468 0.05161 2.34351 A32 1.84989 -0.00270 -0.01989 -0.00425 -0.02490 1.82499 A33 2.14053 -0.00245 -0.01131 -0.02183 -0.03205 2.10848 A34 2.32382 0.00479 0.05297 0.00378 0.05175 2.37556 A35 1.83907 -0.00160 -0.02514 0.00654 -0.01926 1.81981 A36 2.11910 -0.00347 -0.02917 -0.01225 -0.03999 2.07911 A37 1.61400 -0.01526 -0.12151 -0.09566 -0.20845 1.40555 A38 1.57051 -0.01114 -0.10901 -0.09318 -0.19703 1.37349 A39 1.91712 -0.00532 0.01314 -0.03624 -0.02199 1.89513 A40 1.91227 0.00431 0.01784 0.01258 0.03053 1.94280 A41 2.33862 -0.00130 -0.00920 -0.00154 -0.01094 2.32769 A42 2.03205 -0.00304 -0.00892 -0.01112 -0.02026 2.01179 A43 1.90643 0.00531 0.01403 0.02139 0.03560 1.94203 A44 2.34121 -0.00185 -0.00748 -0.00605 -0.01375 2.32746 A45 2.03539 -0.00349 -0.00675 -0.01543 -0.02244 2.01294 D1 -3.12084 0.00108 0.01959 0.00024 0.01458 -3.10626 D2 0.05748 0.01008 0.08318 0.04382 0.11529 0.17277 D3 -0.36324 -0.02967 -0.24980 -0.11554 -0.35318 -0.71642 D4 2.81508 -0.02067 -0.18621 -0.07195 -0.25247 2.56262 D5 1.31425 -0.00595 -0.03038 -0.01886 -0.03852 1.27573 D6 -1.79061 0.00305 0.03321 0.02473 0.06219 -1.72842 D7 -1.86262 0.02411 0.21725 0.08255 0.29600 -1.56661 D8 2.41098 0.02676 0.21960 0.10250 0.31625 2.72723 D9 0.35031 0.02941 0.24400 0.10657 0.34443 0.69474 D10 0.90122 -0.00711 -0.05253 -0.03012 -0.08050 0.82072 D11 -1.10836 -0.00447 -0.05018 -0.01017 -0.06026 -1.16863 D12 3.11415 -0.00182 -0.02578 -0.00610 -0.03208 3.08207 D13 2.30391 -0.00537 -0.08269 0.04047 -0.03795 2.26596 D14 0.29433 -0.00272 -0.08034 0.06042 -0.01771 0.27662 D15 -1.76634 -0.00007 -0.05594 0.06449 0.01047 -1.75587 D16 -0.18177 -0.00569 -0.07357 0.01748 -0.07262 -0.25439 D17 -2.27817 -0.00475 -0.03138 -0.00994 -0.04603 -2.32420 D18 1.98459 -0.00424 -0.01646 -0.00140 -0.00298 1.98161 D19 -0.00427 -0.00008 -0.00335 0.00521 0.00297 -0.00130 D20 -3.10282 0.00897 0.06430 0.04153 0.10856 -2.99426 D21 3.10154 -0.00920 -0.06508 -0.03904 -0.10590 2.99564 D22 0.00300 -0.00015 0.00256 -0.00272 -0.00032 0.00268 D23 3.13064 -0.00120 -0.01307 -0.00774 -0.01753 3.11311 D24 0.36630 0.02957 0.25324 0.10686 0.34865 0.71495 D25 -1.34475 0.00557 0.04071 0.01269 0.04237 -1.30239 D26 -0.05518 -0.01008 -0.08271 -0.04294 -0.11515 -0.17033 D27 -2.81952 0.02068 0.18360 0.07166 0.25104 -2.56849 D28 1.75261 -0.00332 -0.02892 -0.02251 -0.05525 1.69736 D29 -0.34163 -0.02867 -0.23942 -0.10304 -0.33801 -0.67963 D30 1.87112 -0.02377 -0.21319 -0.08064 -0.29176 1.57936 D31 -2.40416 -0.02633 -0.21693 -0.09866 -0.31137 -2.71552 D32 -3.11241 0.00232 0.02682 0.00693 0.03340 -3.07900 D33 -0.89966 0.00722 0.05305 0.02933 0.07966 -0.82000 D34 1.10825 0.00466 0.04930 0.01131 0.06005 1.16829 D35 1.80367 -0.00098 0.04507 -0.06974 -0.02332 1.78035 D36 -2.26676 0.00392 0.07130 -0.04735 0.02293 -2.24383 D37 -0.25886 0.00136 0.06755 -0.06536 0.00332 -0.25554 D38 0.23002 0.00538 0.08982 -0.03798 0.06606 0.29609 D39 2.30398 0.00450 0.04093 -0.00295 0.04241 2.34639 D40 -1.95106 0.00299 0.01954 -0.01894 -0.00976 -1.96081 D41 -0.00728 -0.00038 -0.00506 0.00067 -0.00375 -0.01104 D42 -2.16095 -0.00240 -0.00916 -0.01392 -0.02013 -2.18108 D43 2.13427 -0.00736 -0.02670 -0.04257 -0.06957 2.06469 D44 2.15101 0.00183 0.00166 0.01390 0.01345 2.16446 D45 -0.00265 -0.00018 -0.00244 -0.00068 -0.00293 -0.00558 D46 -1.99062 -0.00515 -0.01999 -0.02934 -0.05237 -2.04300 D47 -2.13781 0.00673 0.02178 0.04029 0.06302 -2.07479 D48 1.99171 0.00471 0.01768 0.02571 0.04665 2.03836 D49 0.00374 -0.00026 0.00013 -0.00295 -0.00280 0.00094 D50 -0.00888 -0.00089 -0.00909 -0.00427 -0.01518 -0.02406 D51 -3.09643 0.00563 0.03390 0.03941 0.08113 -3.01529 D52 3.08809 -0.00624 -0.04299 -0.04188 -0.09447 2.99362 D53 0.00054 0.00028 0.00000 0.00180 0.00184 0.00238 D54 -1.44163 -0.00597 0.00184 -0.10746 -0.12276 -1.56439 D55 1.75092 0.00010 0.04051 -0.06516 -0.03398 1.71694 D56 -0.00282 -0.00035 -0.00322 0.00092 -0.00219 -0.00500 D57 -3.12368 0.00163 0.01493 0.00631 0.02181 -3.10188 D58 3.09897 -0.00488 -0.03285 -0.03120 -0.06561 3.03337 D59 -0.02189 -0.00290 -0.01470 -0.02581 -0.04161 -0.06350 D60 1.40609 0.00937 0.02789 0.10324 0.14864 1.55474 D61 -1.79657 0.00210 -0.02041 0.05443 0.04275 -1.75382 D62 0.00191 -0.00013 0.00322 -0.00398 -0.00100 0.00091 D63 3.11826 -0.00191 -0.01684 -0.00792 -0.02497 3.09329 D64 -3.09348 0.00514 0.03865 0.03285 0.07196 -3.02152 D65 0.02287 0.00335 0.01859 0.02891 0.04799 0.07086 D66 -0.00379 -0.00007 -0.00539 0.00482 -0.00028 -0.00406 D67 -3.12510 0.00135 0.01076 0.00791 0.01900 -3.10610 D68 0.00413 0.00026 0.00540 -0.00359 0.00161 0.00574 D69 3.12909 -0.00132 -0.00920 -0.00789 -0.01773 3.11136 Item Value Threshold Converged? Maximum Force 0.092114 0.000450 NO RMS Force 0.016146 0.000300 NO Maximum Displacement 0.616518 0.001800 NO RMS Displacement 0.141454 0.001200 NO Predicted change in Energy=-1.668920D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.781639 1.405729 0.292135 2 6 0 -2.456722 0.758538 0.032024 3 6 0 -2.459981 -0.558400 0.030506 4 6 0 -3.786157 -1.195802 0.290549 5 1 0 -3.721931 2.520427 0.245033 6 1 0 -1.551084 1.374468 -0.011090 7 1 0 -1.555418 -1.176142 -0.011692 8 1 0 -3.738724 -2.311219 0.249407 9 6 0 -5.101087 0.847442 -0.348087 10 1 0 -5.249333 1.345626 -1.327285 11 1 0 -5.973388 1.163371 0.277054 12 6 0 -5.100237 -0.636599 -0.337131 13 1 0 -5.253714 -1.147739 -1.310376 14 1 0 -5.974586 -0.937477 0.293044 15 6 0 -4.060522 0.864790 1.900862 16 6 0 -4.076432 -0.669940 1.908272 17 1 0 -4.703154 1.605437 1.514265 18 1 0 -4.720475 -1.422055 1.557502 19 8 0 -2.301577 0.090558 3.273433 20 6 0 -2.954366 -1.039393 2.781313 21 6 0 -2.933012 1.225798 2.764454 22 8 0 -2.476557 2.294404 3.146827 23 8 0 -2.520944 -2.110127 3.184778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497303 0.000000 3 C 2.381813 1.316944 0.000000 4 C 2.601535 2.377746 1.494204 0.000000 5 H 1.117289 2.179536 3.334324 3.717062 0.000000 6 H 2.251288 1.096088 2.136306 3.419477 2.468076 7 H 3.422634 2.134771 1.096184 2.251207 4.292355 8 H 3.717441 3.333795 2.180705 1.117183 4.831676 9 C 1.569239 2.673023 3.015820 2.512318 2.247830 10 H 2.186380 3.160865 3.639972 3.349198 2.487026 11 H 2.205159 3.548361 3.920372 3.217120 2.629007 12 C 2.511131 3.011786 2.666876 1.559967 3.493630 13 H 3.354883 3.641304 3.154399 2.172325 4.268617 14 H 3.209304 3.914073 3.544725 2.203624 4.127209 15 C 1.719999 2.464958 2.843490 2.629530 2.365913 16 C 2.647112 2.860824 2.480194 1.725636 3.615311 17 H 1.543592 2.821477 3.451892 3.191442 1.846876 18 H 3.237117 3.493801 2.861372 1.590381 4.273502 19 O 3.578882 3.313155 3.311014 3.571596 4.134352 20 C 3.585946 3.322468 2.835968 2.630637 4.437813 21 C 2.620097 2.812714 3.298726 3.565419 2.940398 22 O 3.262246 3.472935 4.224953 4.696266 3.165826 23 O 4.724191 4.263006 3.515822 3.288361 5.614846 6 7 8 9 10 6 H 0.000000 7 H 2.550614 0.000000 8 H 4.293939 2.474550 0.000000 9 C 3.604697 4.096318 3.491442 0.000000 10 H 3.925589 4.662093 4.259156 1.108600 0.000000 11 H 4.436706 5.007510 4.131254 1.118714 1.769570 12 C 4.092332 3.600383 2.236537 1.484081 2.220777 13 H 4.664670 3.919794 2.466132 2.220370 2.493426 14 H 5.000496 4.436088 2.624529 2.088058 2.892062 15 C 3.195718 3.754839 3.594146 2.478074 3.473530 16 C 3.773717 3.209052 2.357896 2.905774 3.988362 17 H 3.509359 4.469224 4.227313 2.049698 2.905206 18 H 4.508443 3.541247 1.861601 2.987767 4.032586 19 O 3.605517 3.599073 4.120516 4.639562 5.606341 20 C 3.948853 3.126761 2.939950 4.238125 5.275962 21 C 3.104106 3.920978 4.414195 3.812036 4.703407 22 O 3.416903 4.782199 5.585684 4.603942 5.348472 23 O 4.826656 3.467274 3.184309 5.280671 6.304368 11 12 13 14 15 11 H 0.000000 12 C 2.092727 0.000000 13 H 2.894666 1.109966 0.000000 14 H 2.100909 1.118989 1.770543 0.000000 15 C 2.526848 2.888562 3.973164 3.081702 0.000000 16 C 3.101668 2.468020 3.460344 2.506696 1.534830 17 H 1.827459 2.934632 3.982673 3.094241 1.054036 18 H 3.145436 2.085857 2.929901 1.845661 2.404806 19 O 4.859157 4.625735 5.591046 4.840513 2.361624 20 C 4.498664 3.806797 4.694749 3.914537 2.371642 21 C 3.928733 4.217253 5.255814 4.476471 1.465400 22 O 4.662902 5.254754 6.279141 5.552057 2.470864 23 O 5.575842 4.607373 5.347956 4.654554 3.587321 16 17 18 19 20 16 C 0.000000 17 H 2.392773 0.000000 18 H 1.050479 3.027850 0.000000 19 O 2.364768 3.340225 3.329186 0.000000 20 C 1.468921 3.414498 2.182495 1.394670 0.000000 21 C 2.373664 2.200114 3.415096 1.395184 2.265354 22 O 3.589004 2.845641 4.623114 2.214403 3.387639 23 O 2.474500 4.621479 2.821241 2.213367 1.223564 21 22 23 21 C 0.000000 22 O 1.223306 0.000000 23 O 3.387457 4.404918 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 1.180788 1.297594 0.234638 2 6 0 0.732458 0.675085 1.520485 3 6 0 0.720028 -0.641677 1.538465 4 6 0 1.154046 -1.303548 0.271105 5 1 0 1.204531 2.413107 0.292964 6 1 0 0.321926 1.308022 2.315634 7 1 0 0.294835 -1.242203 2.350991 8 1 0 1.152757 -2.417959 0.349750 9 6 0 2.390675 0.712742 -0.575691 10 1 0 3.317540 1.205613 -0.219331 11 1 0 2.292150 1.013555 -1.648690 12 6 0 2.363444 -0.770982 -0.557887 13 1 0 3.276003 -1.287335 -0.193687 14 1 0 2.254392 -1.086890 -1.625803 15 6 0 -0.076244 0.755396 -0.806653 16 6 0 -0.092580 -0.779337 -0.800783 17 1 0 0.589504 1.482735 -1.179144 18 1 0 0.525467 -1.544423 -1.169790 19 8 0 -2.155653 0.018129 0.035824 20 6 0 -1.415420 -1.125237 -0.263962 21 6 0 -1.385118 1.139901 -0.271490 22 8 0 -1.932546 2.217931 -0.085334 23 8 0 -1.994496 -2.186541 -0.075772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2909935 0.8978329 0.6737529 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 474.9480675100 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.001063 -0.014167 0.002203 Ang= 1.65 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) = 0.336481633686E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0007 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 0.023488576 -0.029996921 -0.006778560 2 6 -0.021147683 0.046292008 -0.012203311 3 6 -0.020886872 -0.044889858 -0.011058750 4 6 0.020137568 0.025478743 0.002549635 5 1 0.000234232 -0.001796476 -0.001542129 6 1 -0.001489499 0.003441921 -0.002740367 7 1 -0.001672839 -0.003632103 -0.002867847 8 1 0.000833252 0.001728122 -0.002168205 9 6 0.032998507 0.024295455 -0.009002861 10 1 0.002372583 -0.004491155 -0.009226762 11 1 -0.005374266 0.007753514 0.000187335 12 6 0.029333917 -0.023466563 -0.011621156 13 1 0.001600440 0.004841416 -0.009205764 14 1 -0.004845031 -0.008181416 0.000628952 15 6 0.032566586 -0.039442147 -0.044693376 16 6 0.040896331 0.039278034 -0.048657144 17 1 -0.073624190 0.029634141 0.067456210 18 1 -0.072519586 -0.027845542 0.062150057 19 8 0.006554591 0.000240728 0.004416158 20 6 0.004131444 -0.013250023 0.018573944 21 6 0.004302238 0.013493799 0.019168973 22 8 0.001289646 0.001796647 -0.001433085 23 8 0.000820055 -0.001282325 -0.001931949 ------------------------------------------------------------------- Cartesian Forces: Max 0.073624190 RMS 0.025184271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048498702 RMS 0.011654127 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= -1.81D-01 DEPred=-1.67D-01 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.43D+00 DXNew= 1.4270D+00 4.2953D+00 Trust test= 1.08D+00 RLast= 1.43D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00789 0.00948 0.00988 0.01134 0.01365 Eigenvalues --- 0.01404 0.01884 0.02161 0.02248 0.02494 Eigenvalues --- 0.02512 0.03004 0.03842 0.03916 0.04358 Eigenvalues --- 0.04502 0.05141 0.05439 0.06375 0.07553 Eigenvalues --- 0.08094 0.08441 0.08532 0.09725 0.10294 Eigenvalues --- 0.11674 0.12642 0.14120 0.15629 0.16002 Eigenvalues --- 0.16453 0.19555 0.20518 0.22410 0.24660 Eigenvalues --- 0.24975 0.24995 0.27974 0.28301 0.30865 Eigenvalues --- 0.31012 0.31013 0.31017 0.31090 0.31217 Eigenvalues --- 0.32620 0.33259 0.33561 0.33676 0.33684 Eigenvalues --- 0.33805 0.34580 0.37757 0.41121 0.43055 Eigenvalues --- 0.47344 0.49331 0.57565 0.77273 0.96945 Eigenvalues --- 0.969581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.11926527D-02 EMin= 7.88523295D-03 Quartic linear search produced a step of 0.64878. Iteration 1 RMS(Cart)= 0.10388175 RMS(Int)= 0.03218540 Iteration 2 RMS(Cart)= 0.03694659 RMS(Int)= 0.01037656 Iteration 3 RMS(Cart)= 0.00119285 RMS(Int)= 0.01035513 Iteration 4 RMS(Cart)= 0.00001289 RMS(Int)= 0.01035513 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.01035513 Iteration 1 RMS(Cart)= 0.00052491 RMS(Int)= 0.00018106 Iteration 2 RMS(Cart)= 0.00016765 RMS(Int)= 0.00019984 Iteration 3 RMS(Cart)= 0.00005739 RMS(Int)= 0.00021414 Iteration 4 RMS(Cart)= 0.00002239 RMS(Int)= 0.00022051 Iteration 5 RMS(Cart)= 0.00001018 RMS(Int)= 0.00022337 Iteration 6 RMS(Cart)= 0.00000514 RMS(Int)= 0.00022471 Iteration 7 RMS(Cart)= 0.00000272 RMS(Int)= 0.00022538 Iteration 8 RMS(Cart)= 0.00000146 RMS(Int)= 0.00022572 Iteration 9 RMS(Cart)= 0.00000079 RMS(Int)= 0.00022590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82949 -0.02494 0.04050 -0.02381 0.01641 2.84591 R2 2.11137 -0.00171 -0.01070 0.00349 -0.00721 2.10416 R3 2.96543 -0.02120 -0.11098 -0.04230 -0.15089 2.81454 R4 3.25033 0.00314 0.00000 0.00000 0.00000 3.25033 R5 2.91697 0.04850 0.32780 0.10488 0.43734 3.35431 R6 2.48866 0.03255 -0.04744 0.12867 0.08106 2.56972 R7 2.07131 0.00081 -0.00539 0.00681 0.00143 2.07273 R8 2.82364 -0.02433 0.04447 -0.02759 0.01703 2.84067 R9 2.07149 0.00078 -0.00529 0.00665 0.00136 2.07285 R10 2.11117 -0.00161 -0.00933 0.00315 -0.00618 2.10499 R11 2.94791 -0.01833 -0.11283 -0.03040 -0.14200 2.80591 R12 3.26098 0.00199 0.00000 0.00000 0.00000 3.26098 R13 3.00538 0.04045 0.32787 0.09591 0.42638 3.43177 R14 2.09495 0.00581 -0.01676 0.02290 0.00614 2.10109 R15 2.11406 0.00648 -0.02654 0.02719 0.00065 2.11471 R16 2.80451 0.01623 -0.00968 0.06101 0.05652 2.86103 R17 2.09753 0.00562 -0.01525 0.02168 0.00643 2.10396 R18 2.11458 0.00634 -0.02613 0.02655 0.00042 2.11501 R19 2.90041 -0.00561 0.03925 -0.01600 0.01915 2.91956 R20 1.99184 0.03373 -0.05550 0.08836 0.03132 2.02316 R21 2.76920 0.02037 -0.01772 0.07094 0.05343 2.82264 R22 1.98512 0.03821 -0.07096 0.10664 0.03199 2.01711 R23 2.77586 0.01919 -0.01435 0.06389 0.04978 2.82564 R24 2.63554 0.00884 -0.01590 0.02932 0.01268 2.64822 R25 2.63652 0.00858 -0.01383 0.02709 0.01250 2.64902 R26 2.31220 0.00078 0.00246 0.00112 0.00358 2.31578 R27 2.31171 0.00160 0.00175 0.00272 0.00447 2.31618 A1 1.95695 0.00277 -0.04412 0.02993 -0.03866 1.91828 A2 2.11690 -0.01676 -0.05919 -0.07553 -0.18526 1.93164 A3 2.37709 -0.00460 0.13894 -0.00332 0.15463 2.53172 A4 1.96349 0.00188 -0.01829 0.00788 -0.03310 1.93039 A5 1.50695 -0.00148 -0.01498 0.01244 0.00022 1.50717 A6 1.43748 0.02481 0.08489 0.05258 0.14313 1.58061 A7 2.01556 0.00237 -0.03317 0.01626 -0.03430 1.98126 A8 2.08870 -0.00438 -0.02673 -0.00940 -0.02986 2.05884 A9 2.16994 0.00188 0.05444 -0.00627 0.05448 2.22441 A10 2.01371 0.00255 -0.03194 0.01064 -0.03817 1.97554 A11 2.16704 0.00206 0.05186 -0.00080 0.05713 2.22417 A12 2.09290 -0.00472 -0.02556 -0.00925 -0.02841 2.06449 A13 1.96256 0.00271 -0.04059 0.02715 -0.03899 1.92357 A14 2.12317 -0.01718 -0.05757 -0.07504 -0.18151 1.94166 A15 2.37567 -0.00535 0.12794 -0.00047 0.14802 2.52369 A16 1.95935 0.00250 -0.01988 0.01003 -0.03143 1.92792 A17 1.48292 -0.00088 -0.00676 0.01900 0.01425 1.49717 A18 1.44714 0.02537 0.08337 0.04690 0.13501 1.58215 A19 1.88906 -0.00011 -0.00334 0.00914 0.01300 1.90207 A20 1.90410 -0.00206 -0.03482 -0.00257 -0.03207 1.87202 A21 1.93079 0.00470 -0.01278 0.02623 -0.00561 1.92517 A22 1.83631 0.00113 0.00625 0.00320 0.00555 1.84185 A23 2.04425 -0.00178 0.03336 -0.03413 0.00188 2.04613 A24 1.85325 -0.00228 0.00937 -0.00229 0.01400 1.86725 A25 1.94112 0.00321 -0.01531 0.02453 -0.01121 1.92991 A26 1.87990 0.00086 -0.00213 0.01205 0.01829 1.89819 A27 1.91264 -0.00207 -0.03434 -0.00540 -0.03459 1.87805 A28 2.04197 -0.00169 0.03290 -0.03472 0.00098 2.04296 A29 1.84688 -0.00150 0.01193 -0.00077 0.01854 1.86542 A30 1.83582 0.00084 0.00556 0.00337 0.00484 1.84067 A31 2.34351 0.00073 0.03348 -0.02384 -0.00786 2.33565 A32 1.82499 0.00157 -0.01615 0.01096 -0.00494 1.82005 A33 2.10848 -0.00387 -0.02080 -0.00255 -0.02493 2.08355 A34 2.37556 -0.00223 0.03357 -0.03063 -0.01677 2.35880 A35 1.81981 0.00214 -0.01249 0.00870 -0.00375 1.81605 A36 2.07911 -0.00183 -0.02594 0.00316 -0.02515 2.05396 A37 1.40555 -0.02903 -0.13524 -0.07072 -0.19465 1.21090 A38 1.37349 -0.02610 -0.12783 -0.06836 -0.18865 1.18483 A39 1.89513 0.00003 -0.01426 0.01594 0.00038 1.89552 A40 1.94280 -0.00183 0.01981 -0.01566 0.00418 1.94698 A41 2.32769 -0.00015 -0.00710 0.00098 -0.00623 2.32146 A42 2.01179 0.00194 -0.01314 0.01483 0.00159 2.01338 A43 1.94203 -0.00190 0.02310 -0.01970 0.00340 1.94542 A44 2.32746 0.00023 -0.00892 0.00473 -0.00428 2.32319 A45 2.01294 0.00163 -0.01456 0.01519 0.00058 2.01353 D1 -3.10626 0.00047 0.00946 -0.00072 0.00513 -3.10113 D2 0.17277 0.00136 0.07480 -0.00478 0.05860 0.23137 D3 -0.71642 -0.01353 -0.22913 -0.04165 -0.24740 -0.96382 D4 2.56262 -0.01264 -0.16379 -0.04571 -0.19393 2.36868 D5 1.27573 0.00309 -0.02499 -0.05574 -0.07630 1.19942 D6 -1.72842 0.00398 0.04035 -0.05980 -0.02284 -1.75126 D7 -1.56661 0.01186 0.19204 0.05823 0.23754 -1.32908 D8 2.72723 0.01165 0.20517 0.05098 0.24090 2.96813 D9 0.69474 0.01293 0.22345 0.04022 0.24574 0.94048 D10 0.82072 -0.00188 -0.05223 0.02546 -0.01956 0.80116 D11 -1.16863 -0.00209 -0.03910 0.01821 -0.01619 -1.18482 D12 3.08207 -0.00081 -0.02081 0.00745 -0.01135 3.07072 D13 2.26596 0.00691 -0.02462 0.06049 0.04171 2.30768 D14 0.27662 0.00670 -0.01149 0.05324 0.04508 0.32170 D15 -1.75587 0.00799 0.00679 0.04248 0.04992 -1.70595 D16 -0.25439 0.00107 -0.04711 0.07133 0.00897 -0.24541 D17 -2.32420 0.00083 -0.02986 0.01292 -0.02090 -2.34511 D18 1.98161 0.00182 -0.00193 0.01376 0.02597 2.00758 D19 -0.00130 0.00011 0.00193 0.00049 0.00345 0.00215 D20 -2.99426 0.00136 0.07043 -0.00335 0.06870 -2.92556 D21 2.99564 -0.00138 -0.06871 0.00461 -0.06461 2.93103 D22 0.00268 -0.00013 -0.00021 0.00076 0.00064 0.00332 D23 3.11311 -0.00090 -0.01137 -0.00191 -0.01054 3.10257 D24 0.71495 0.01307 0.22620 0.03982 0.24299 0.95793 D25 -1.30239 -0.00305 0.02749 0.06159 0.08529 -1.21710 D26 -0.17033 -0.00151 -0.07471 0.00244 -0.06127 -0.23160 D27 -2.56849 0.01246 0.16287 0.04417 0.19225 -2.37624 D28 1.69736 -0.00366 -0.03585 0.06594 0.03455 1.73191 D29 -0.67963 -0.01274 -0.21929 -0.04212 -0.24483 -0.92447 D30 1.57936 -0.01194 -0.18928 -0.06003 -0.23783 1.34153 D31 -2.71552 -0.01154 -0.20201 -0.05241 -0.24037 -2.95589 D32 -3.07900 0.00110 0.02167 -0.00701 0.01240 -3.06660 D33 -0.82000 0.00191 0.05168 -0.02492 0.01941 -0.80060 D34 1.16829 0.00231 0.03896 -0.01730 0.01687 1.18516 D35 1.78035 -0.00844 -0.01513 -0.04625 -0.06021 1.72014 D36 -2.24383 -0.00763 0.01488 -0.06416 -0.05321 -2.29705 D37 -0.25554 -0.00723 0.00215 -0.05654 -0.05575 -0.31129 D38 0.29609 -0.00175 0.04286 -0.07690 -0.01996 0.27613 D39 2.34639 -0.00100 0.02751 -0.01474 0.01748 2.36387 D40 -1.96081 -0.00209 -0.00633 -0.01480 -0.03044 -1.99125 D41 -0.01104 -0.00003 -0.00244 -0.00043 -0.00228 -0.01332 D42 -2.18108 -0.00266 -0.01306 -0.01040 -0.01858 -2.19965 D43 2.06469 -0.00168 -0.04514 0.00583 -0.03876 2.02593 D44 2.16446 0.00252 0.00872 0.00770 0.01233 2.17679 D45 -0.00558 -0.00011 -0.00190 -0.00227 -0.00397 -0.00955 D46 -2.04300 0.00087 -0.03398 0.01396 -0.02416 -2.06715 D47 -2.07479 0.00126 0.04088 -0.00998 0.03084 -2.04395 D48 2.03836 -0.00138 0.03026 -0.01995 0.01455 2.05291 D49 0.00094 -0.00039 -0.00182 -0.00372 -0.00564 -0.00470 D50 -0.02406 -0.00043 -0.00985 -0.00896 -0.01888 -0.04294 D51 -3.01529 0.01608 0.05264 0.15080 0.20534 -2.80995 D52 2.99362 -0.01635 -0.06129 -0.16196 -0.22530 2.76832 D53 0.00238 0.00016 0.00120 -0.00219 -0.00107 0.00131 D54 -1.56439 -0.02440 -0.07964 -0.09399 -0.17436 -1.73874 D55 1.71694 -0.00681 -0.02204 0.07817 0.05495 1.77189 D56 -0.00500 0.00196 -0.00142 0.02753 0.02591 0.02090 D57 -3.10188 0.00308 0.01415 0.02050 0.03394 -3.06794 D58 3.03337 -0.01097 -0.04256 -0.10197 -0.14277 2.89060 D59 -0.06350 -0.00984 -0.02700 -0.10900 -0.13473 -0.19823 D60 1.55474 0.02701 0.09644 0.11249 0.20838 1.76312 D61 -1.75382 0.00891 0.02774 -0.06515 -0.03706 -1.79088 D62 0.00091 -0.00224 -0.00065 -0.02376 -0.02411 -0.02320 D63 3.09329 -0.00314 -0.01620 -0.01931 -0.03510 3.05819 D64 -3.02152 0.01096 0.04668 0.10652 0.15242 -2.86910 D65 0.07086 0.01006 0.03113 0.11098 0.14143 0.21229 D66 -0.00406 0.00354 -0.00018 0.04171 0.04119 0.03713 D67 -3.10610 0.00430 0.01233 0.03837 0.05035 -3.05575 D68 0.00574 -0.00343 0.00104 -0.04330 -0.04191 -0.03617 D69 3.11136 -0.00436 -0.01150 -0.03774 -0.04855 3.06281 Item Value Threshold Converged? Maximum Force 0.047245 0.000450 NO RMS Force 0.011731 0.000300 NO Maximum Displacement 0.548059 0.001800 NO RMS Displacement 0.133601 0.001200 NO Predicted change in Energy=-8.717778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.821605 1.378592 0.387280 2 6 0 -2.533552 0.776988 -0.109705 3 6 0 -2.534301 -0.582851 -0.109840 4 6 0 -3.824884 -1.174130 0.384570 5 1 0 -3.771169 2.489052 0.322784 6 1 0 -1.672904 1.443474 -0.244417 7 1 0 -1.673740 -1.250088 -0.241860 8 1 0 -3.786347 -2.285820 0.325783 9 6 0 -4.979553 0.860341 -0.393013 10 1 0 -5.001411 1.362850 -1.384585 11 1 0 -5.909747 1.193561 0.132334 12 6 0 -4.984289 -0.653613 -0.383249 13 1 0 -5.018857 -1.166261 -1.370964 14 1 0 -5.914684 -0.972257 0.151045 15 6 0 -4.122381 0.874152 2.003902 16 6 0 -4.135061 -0.670757 2.005751 17 1 0 -4.862702 1.621337 1.804285 18 1 0 -4.876357 -1.421625 1.844384 19 8 0 -2.231023 0.091099 3.244097 20 6 0 -2.934271 -1.042716 2.815421 21 6 0 -2.917020 1.233697 2.809446 22 8 0 -2.453506 2.301816 3.192260 23 8 0 -2.491676 -2.115143 3.210089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505988 0.000000 3 C 2.398236 1.359839 0.000000 4 C 2.552725 2.391382 1.503215 0.000000 5 H 1.113474 2.156363 3.339699 3.664096 0.000000 6 H 2.240573 1.096844 2.205926 3.446519 2.411984 7 H 3.452405 2.205852 1.096905 2.241786 4.324257 8 H 3.665098 3.337655 2.158122 1.113911 4.774897 9 C 1.489390 2.463763 2.853462 2.465151 2.150641 10 H 2.128778 2.838817 3.390775 3.309138 2.386825 11 H 2.111770 3.410397 3.822031 3.164844 2.507605 12 C 2.464834 2.850887 2.466212 1.484825 3.441872 13 H 3.316792 3.397607 2.846720 2.123095 4.217442 14 H 3.156465 3.815743 3.412724 2.112475 4.074899 15 C 1.719998 2.645969 3.018735 2.627964 2.357416 16 C 2.630120 3.022573 2.654408 1.725636 3.598498 17 H 1.775024 3.130689 3.734135 3.302619 2.034506 18 H 3.328193 3.760465 3.163504 1.816013 4.339366 19 O 3.514114 3.436561 3.434397 3.509714 4.081212 20 C 3.542028 3.468178 2.988077 2.592199 4.403069 21 C 2.589625 2.979441 3.459559 3.535798 2.913584 22 O 3.254528 3.637922 4.385396 4.673970 3.163097 23 O 4.684351 4.403091 3.656729 3.262898 5.583211 6 7 8 9 10 6 H 0.000000 7 H 2.693564 0.000000 8 H 4.324281 2.420344 0.000000 9 C 3.360960 3.924941 3.440747 0.000000 10 H 3.519296 4.382540 4.208864 1.111849 0.000000 11 H 4.260896 4.904610 4.080729 1.119056 1.776169 12 C 3.922030 3.366825 2.145202 1.513993 2.251464 13 H 4.390356 3.531530 2.377276 2.250567 2.529208 14 H 4.897432 4.268157 2.507150 2.128117 2.940229 15 C 3.373278 3.943562 3.593665 2.545611 3.534595 16 C 3.949107 3.383117 2.356337 2.968417 4.047283 17 H 3.795210 4.754079 4.313976 2.328280 3.202334 18 H 4.778493 3.826041 2.059394 3.197494 4.265581 19 O 3.782875 3.776406 4.072509 4.623280 5.542301 20 C 4.139420 3.313443 2.910264 4.254275 5.263066 21 C 3.304226 4.126185 4.394464 3.827425 4.685217 22 O 3.627236 5.001724 5.571316 4.616595 5.321747 23 O 5.026704 3.651478 3.166153 5.293901 6.285398 11 12 13 14 15 11 H 0.000000 12 C 2.129401 0.000000 13 H 2.936384 1.113366 0.000000 14 H 2.165904 1.119213 1.776697 0.000000 15 C 2.607579 2.962337 4.044338 3.170908 0.000000 16 C 3.183533 2.535508 3.525453 2.588029 1.544962 17 H 2.018593 3.158399 4.228155 3.250630 1.070611 18 H 3.292143 2.358779 3.228618 2.036529 2.421677 19 O 4.942823 4.614402 5.536403 4.926160 2.393426 20 C 4.588393 3.819092 4.678309 3.998340 2.396779 21 C 4.015589 4.246038 5.258644 4.573764 1.493676 22 O 4.747313 5.284287 6.279458 5.652282 2.497111 23 O 5.665978 4.610994 5.317242 4.730848 3.612474 16 17 18 19 20 16 C 0.000000 17 H 2.413244 0.000000 18 H 1.067409 3.043257 0.000000 19 O 2.395681 3.367554 3.353405 0.000000 20 C 1.495264 3.440701 2.204129 1.401377 0.000000 21 C 2.399269 2.224026 3.438180 1.401800 2.276487 22 O 3.615470 2.862473 4.642305 2.222489 3.399859 23 O 2.497478 4.643203 2.834223 2.221846 1.225460 21 22 23 21 C 0.000000 22 O 1.225672 0.000000 23 O 3.399436 4.417160 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 1.126498 1.275116 0.112666 2 6 0 0.962331 0.688165 1.489815 3 6 0 0.955020 -0.671593 1.502795 4 6 0 1.115819 -1.277475 0.136520 5 1 0 1.166399 2.386056 0.176261 6 1 0 0.684146 1.364450 2.307322 7 1 0 0.666864 -1.328943 2.332287 8 1 0 1.143504 -2.388673 0.209117 9 6 0 2.353613 0.743265 -0.542777 10 1 0 3.243916 1.245086 -0.104891 11 1 0 2.324342 1.065978 -1.613891 12 6 0 2.338521 -0.770639 -0.536401 13 1 0 3.225528 -1.284053 -0.101419 14 1 0 2.297699 -1.099746 -1.605353 15 6 0 -0.166406 0.767907 -0.901993 16 6 0 -0.170969 -0.777045 -0.898645 17 1 0 0.359558 1.506447 -1.471316 18 1 0 0.313039 -1.536454 -1.471703 19 8 0 -2.149706 0.007163 0.200856 20 6 0 -1.449137 -1.134840 -0.210108 21 6 0 -1.438869 1.141619 -0.214793 22 8 0 -1.987492 2.215154 0.006128 23 8 0 -2.010742 -2.201945 0.008156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842569 0.8804397 0.6631518 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 472.5044843020 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 -0.002312 -0.024127 -0.002813 Ang= -2.80 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) = -0.486282959718E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9990 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 0.046554851 -0.011579559 0.010263554 2 6 -0.009473018 -0.015845837 0.020321921 3 6 -0.009922125 0.017647178 0.020515628 4 6 0.043509540 0.007352537 0.016627387 5 1 0.000846267 0.003206445 0.008063945 6 1 -0.001662847 -0.003679070 -0.006489222 7 1 -0.001944351 0.003574604 -0.006548667 8 1 0.001220515 -0.002890778 0.007949484 9 6 -0.018939244 -0.001572405 -0.005057411 10 1 0.001512514 -0.007072969 -0.008741217 11 1 -0.008910864 0.003303403 -0.001827673 12 6 -0.020979670 0.002533783 -0.008642854 13 1 0.001109476 0.007334008 -0.008419992 14 1 -0.008498111 -0.003443046 -0.001412061 15 6 0.044077230 -0.022864220 -0.073416992 16 6 0.049891340 0.022347625 -0.072990505 17 1 -0.046668776 0.007124091 0.049482554 18 1 -0.046837099 -0.005977491 0.045211860 19 8 -0.004826235 0.000399233 -0.003897061 20 6 -0.002645619 -0.006911014 0.015041071 21 6 -0.002721538 0.007546351 0.014970591 22 8 -0.002623566 -0.007451035 -0.005466801 23 8 -0.002068669 0.006918167 -0.005537540 ------------------------------------------------------------------- Cartesian Forces: Max 0.073416992 RMS 0.022109760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032260424 RMS 0.009320871 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.23D-02 DEPred=-8.72D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 2.4000D+00 3.7292D+00 Trust test= 9.44D-01 RLast= 1.24D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00799 0.00959 0.00992 0.01224 0.01448 Eigenvalues --- 0.01464 0.01967 0.02182 0.02399 0.02466 Eigenvalues --- 0.02602 0.03100 0.04079 0.04375 0.04677 Eigenvalues --- 0.04906 0.05252 0.05511 0.05989 0.06992 Eigenvalues --- 0.08146 0.08331 0.08600 0.08947 0.09123 Eigenvalues --- 0.10843 0.11603 0.14218 0.14717 0.15522 Eigenvalues --- 0.15819 0.18801 0.21947 0.22336 0.24651 Eigenvalues --- 0.24964 0.24985 0.27492 0.30432 0.31012 Eigenvalues --- 0.31013 0.31015 0.31056 0.31116 0.31240 Eigenvalues --- 0.32515 0.32867 0.33496 0.33561 0.33684 Eigenvalues --- 0.33705 0.34292 0.40002 0.41226 0.43060 Eigenvalues --- 0.48176 0.49432 0.58176 0.71538 0.96957 Eigenvalues --- 0.971991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.15610747D-02 EMin= 7.99377958D-03 Quartic linear search produced a step of 0.25403. Iteration 1 RMS(Cart)= 0.05119996 RMS(Int)= 0.00974518 Iteration 2 RMS(Cart)= 0.00843405 RMS(Int)= 0.00302475 Iteration 3 RMS(Cart)= 0.00010082 RMS(Int)= 0.00302360 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00302360 Iteration 1 RMS(Cart)= 0.00100129 RMS(Int)= 0.00031691 Iteration 2 RMS(Cart)= 0.00029456 RMS(Int)= 0.00034835 Iteration 3 RMS(Cart)= 0.00008874 RMS(Int)= 0.00036883 Iteration 4 RMS(Cart)= 0.00002857 RMS(Int)= 0.00037623 Iteration 5 RMS(Cart)= 0.00001056 RMS(Int)= 0.00037885 Iteration 6 RMS(Cart)= 0.00000464 RMS(Int)= 0.00037984 Iteration 7 RMS(Cart)= 0.00000229 RMS(Int)= 0.00038025 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00038044 Iteration 9 RMS(Cart)= 0.00000063 RMS(Int)= 0.00038052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84591 -0.01575 0.00417 0.00382 0.00862 2.85453 R2 2.10416 0.00277 -0.00183 0.00940 0.00757 2.11173 R3 2.81454 0.02982 -0.03833 0.08167 0.04402 2.85856 R4 3.25033 -0.03049 0.00000 0.00000 0.00001 3.25033 R5 3.35431 0.01802 0.11110 0.16841 0.28492 3.63923 R6 2.56972 -0.02285 0.02059 -0.07946 -0.05754 2.51219 R7 2.07273 -0.00274 0.00036 -0.00878 -0.00841 2.06432 R8 2.84067 -0.01509 0.00433 0.00516 0.00992 2.85059 R9 2.07285 -0.00291 0.00035 -0.00926 -0.00892 2.06393 R10 2.10499 0.00251 -0.00157 0.00875 0.00718 2.11217 R11 2.80591 0.03226 -0.03607 0.08815 0.05214 2.85805 R12 3.26098 -0.03109 0.00000 0.00000 -0.00001 3.26097 R13 3.43177 0.01307 0.10832 0.16411 0.27886 3.71063 R14 2.10109 0.00457 0.00156 0.00793 0.00949 2.11058 R15 2.11471 0.00753 0.00016 0.01562 0.01578 2.13049 R16 2.86103 -0.00343 0.01436 -0.00555 0.00990 2.87093 R17 2.10396 0.00406 0.00163 0.00667 0.00830 2.11226 R18 2.11501 0.00737 0.00011 0.01529 0.01540 2.13040 R19 2.91956 -0.02081 0.00486 -0.02320 -0.01783 2.90172 R20 2.02316 0.02167 0.00796 0.03032 0.03743 2.06059 R21 2.82264 -0.00167 0.01357 -0.01758 -0.00340 2.81924 R22 2.01711 0.02601 0.00813 0.03750 0.04459 2.06170 R23 2.82564 -0.00135 0.01265 -0.01596 -0.00250 2.82314 R24 2.64822 -0.00298 0.00322 -0.01117 -0.01029 2.63793 R25 2.64902 -0.00321 0.00318 -0.01167 -0.01089 2.63813 R26 2.31578 -0.00858 0.00091 -0.00845 -0.00754 2.30824 R27 2.31618 -0.00919 0.00114 -0.00922 -0.00809 2.30810 A1 1.91828 0.00213 -0.00982 0.02368 0.00963 1.92792 A2 1.93164 0.00248 -0.04706 0.00959 -0.04380 1.88784 A3 2.53172 -0.01061 0.03928 -0.02043 0.02024 2.55196 A4 1.93039 -0.00111 -0.00841 0.01835 0.00679 1.93717 A5 1.50717 0.00042 0.00006 0.00308 0.00377 1.51094 A6 1.58061 0.00655 0.03636 -0.02743 0.01148 1.59209 A7 1.98126 0.00462 -0.00871 0.01833 0.00556 1.98682 A8 2.05884 0.00165 -0.00759 0.00776 0.00189 2.06074 A9 2.22441 -0.00569 0.01384 -0.02034 -0.00480 2.21961 A10 1.97554 0.00541 -0.00970 0.02230 0.00838 1.98392 A11 2.22417 -0.00581 0.01451 -0.02120 -0.00506 2.21912 A12 2.06449 0.00098 -0.00722 0.00492 -0.00033 2.06415 A13 1.92357 0.00231 -0.00990 0.02316 0.00869 1.93226 A14 1.94166 0.00164 -0.04611 0.00588 -0.04569 1.89596 A15 2.52369 -0.01129 0.03760 -0.02203 0.01626 2.53996 A16 1.92792 -0.00068 -0.00798 0.02003 0.00908 1.93700 A17 1.49717 0.00052 0.00362 0.00585 0.01061 1.50778 A18 1.58215 0.00771 0.03430 -0.02421 0.01202 1.59417 A19 1.90207 0.00508 0.00330 0.01568 0.01987 1.92194 A20 1.87202 0.00461 -0.00815 0.02429 0.01688 1.88890 A21 1.92517 -0.00463 -0.00143 -0.00345 -0.00859 1.91658 A22 1.84185 -0.00047 0.00141 0.00710 0.00770 1.84955 A23 2.04613 -0.00496 0.00048 -0.04528 -0.04397 2.00217 A24 1.86725 0.00137 0.00356 0.00795 0.01283 1.88008 A25 1.92991 -0.00567 -0.00285 -0.00550 -0.01271 1.91719 A26 1.89819 0.00603 0.00465 0.01899 0.02451 1.92271 A27 1.87805 0.00419 -0.00879 0.02011 0.01251 1.89056 A28 2.04296 -0.00493 0.00025 -0.04460 -0.04296 2.00000 A29 1.86542 0.00196 0.00471 0.00910 0.01506 1.88048 A30 1.84067 -0.00064 0.00123 0.00739 0.00777 1.84843 A31 2.33565 -0.00339 -0.00200 -0.02579 -0.03907 2.29658 A32 1.82005 0.00252 -0.00126 0.00212 -0.00025 1.81980 A33 2.08355 -0.00331 -0.00633 -0.02171 -0.03983 2.04372 A34 2.35880 -0.00733 -0.00426 -0.04231 -0.05678 2.30201 A35 1.81605 0.00308 -0.00095 0.00331 0.00069 1.81674 A36 2.05396 -0.00048 -0.00639 -0.01157 -0.03188 2.02208 A37 1.21090 -0.02597 -0.04945 -0.07407 -0.12008 1.09082 A38 1.18483 -0.02420 -0.04792 -0.07263 -0.11776 1.06707 A39 1.89552 -0.00077 0.00010 0.00131 -0.00057 1.89494 A40 1.94698 -0.00279 0.00106 -0.00500 -0.00219 1.94479 A41 2.32146 0.00069 -0.00158 0.00051 -0.00197 2.31948 A42 2.01338 0.00207 0.00040 0.00504 0.00455 2.01793 A43 1.94542 -0.00219 0.00086 -0.00330 -0.00099 1.94444 A44 2.32319 0.00029 -0.00109 -0.00089 -0.00273 2.32046 A45 2.01353 0.00188 0.00015 0.00461 0.00405 2.01758 D1 -3.10113 -0.00318 0.00130 -0.03047 -0.03032 -3.13145 D2 0.23137 -0.00542 0.01489 -0.05713 -0.04367 0.18770 D3 -0.96382 -0.00147 -0.06285 0.01513 -0.04431 -1.00813 D4 2.36868 -0.00371 -0.04927 -0.01153 -0.05766 2.31102 D5 1.19942 0.00314 -0.01938 -0.05657 -0.07730 1.12213 D6 -1.75126 0.00089 -0.00580 -0.08322 -0.09065 -1.84191 D7 -1.32908 0.00198 0.06034 0.02039 0.07853 -1.25055 D8 2.96813 -0.00233 0.06120 -0.00805 0.05016 3.01830 D9 0.94048 -0.00411 0.06243 -0.02942 0.02988 0.97036 D10 0.80116 0.00561 -0.00497 0.06939 0.06590 0.86706 D11 -1.18482 0.00130 -0.00411 0.04095 0.03753 -1.14729 D12 3.07072 -0.00048 -0.00288 0.01958 0.01724 3.08796 D13 2.30768 0.00854 0.01060 0.06209 0.07423 2.38191 D14 0.32170 0.00423 0.01145 0.03366 0.04587 0.36757 D15 -1.70595 0.00245 0.01268 0.01229 0.02558 -1.68037 D16 -0.24541 0.00246 0.00228 0.06793 0.06857 -0.17684 D17 -2.34511 0.00581 -0.00531 0.03342 0.02676 -2.31835 D18 2.00758 0.00735 0.00660 0.01331 0.02068 2.02826 D19 0.00215 -0.00012 0.00088 0.00014 0.00144 0.00359 D20 -2.92556 -0.00371 0.01745 -0.03474 -0.01611 -2.94168 D21 2.93103 0.00352 -0.01641 0.03418 0.01729 2.94832 D22 0.00332 -0.00006 0.00016 -0.00070 -0.00026 0.00305 D23 3.10257 0.00317 -0.00268 0.02938 0.02826 3.13083 D24 0.95793 0.00128 0.06173 -0.01646 0.04180 0.99973 D25 -1.21710 -0.00302 0.02167 0.05819 0.08195 -1.13514 D26 -0.23160 0.00542 -0.01557 0.05702 0.04336 -0.18824 D27 -2.37624 0.00353 0.04884 0.01117 0.05690 -2.31934 D28 1.73191 -0.00077 0.00878 0.08582 0.09706 1.82897 D29 -0.92447 0.00430 -0.06220 0.02846 -0.03078 -0.95525 D30 1.34153 -0.00178 -0.06042 -0.01938 -0.07767 1.26387 D31 -2.95589 0.00261 -0.06106 0.00895 -0.04908 -3.00497 D32 -3.06660 0.00069 0.00315 -0.01927 -0.01686 -3.08346 D33 -0.80060 -0.00539 0.00493 -0.06711 -0.06375 -0.86434 D34 1.18516 -0.00100 0.00429 -0.03879 -0.03515 1.15001 D35 1.72014 -0.00275 -0.01530 -0.01615 -0.03267 1.68747 D36 -2.29705 -0.00883 -0.01352 -0.06399 -0.07956 -2.37660 D37 -0.31129 -0.00445 -0.01416 -0.03567 -0.05097 -0.36225 D38 0.27613 -0.00302 -0.00507 -0.07600 -0.07884 0.19728 D39 2.36387 -0.00596 0.00444 -0.03926 -0.03229 2.33158 D40 -1.99125 -0.00722 -0.00773 -0.01746 -0.02407 -2.01532 D41 -0.01332 0.00044 -0.00058 0.00284 0.00212 -0.01120 D42 -2.19965 0.00116 -0.00472 0.01794 0.01333 -2.18632 D43 2.02593 0.00355 -0.00985 0.02913 0.01886 2.04479 D44 2.17679 -0.00072 0.00313 -0.01560 -0.01274 2.16404 D45 -0.00955 0.00000 -0.00101 -0.00050 -0.00153 -0.01108 D46 -2.06715 0.00240 -0.00614 0.01069 0.00400 -2.06316 D47 -2.04395 -0.00338 0.00784 -0.02870 -0.02069 -2.06463 D48 2.05291 -0.00266 0.00370 -0.01361 -0.00947 2.04343 D49 -0.00470 -0.00027 -0.00143 -0.00242 -0.00395 -0.00865 D50 -0.04294 0.00050 -0.00480 0.00027 -0.00281 -0.04575 D51 -2.80995 0.01556 0.05216 0.16714 0.21559 -2.59436 D52 2.76832 -0.01501 -0.05723 -0.16773 -0.21969 2.54863 D53 0.00131 0.00004 -0.00027 -0.00087 -0.00130 0.00002 D54 -1.73874 -0.02323 -0.04429 -0.09326 -0.12756 -1.86630 D55 1.77189 -0.00670 0.01396 0.09131 0.10557 1.87746 D56 0.02090 0.00221 0.00658 0.02374 0.03032 0.05122 D57 -3.06794 0.00264 0.00862 0.01317 0.02094 -3.04700 D58 2.89060 -0.01079 -0.03627 -0.11635 -0.15023 2.74037 D59 -0.19823 -0.01036 -0.03423 -0.12693 -0.15961 -0.35785 D60 1.76312 0.02326 0.05294 0.09117 0.13263 1.89575 D61 -1.79088 0.00695 -0.00942 -0.09150 -0.10136 -1.89224 D62 -0.02320 -0.00228 -0.00612 -0.02223 -0.02806 -0.05126 D63 3.05819 -0.00281 -0.00892 -0.00990 -0.01867 3.03951 D64 -2.86910 0.01156 0.03872 0.11817 0.15678 -2.71232 D65 0.21229 0.01102 0.03593 0.13051 0.16617 0.37845 D66 0.03713 0.00369 0.01046 0.03791 0.04805 0.08519 D67 -3.05575 0.00414 0.01279 0.02803 0.04063 -3.01512 D68 -0.03617 -0.00368 -0.01065 -0.03853 -0.04899 -0.08516 D69 3.06281 -0.00405 -0.01233 -0.03012 -0.04157 3.02124 Item Value Threshold Converged? Maximum Force 0.032664 0.000450 NO RMS Force 0.008274 0.000300 NO Maximum Displacement 0.271814 0.001800 NO RMS Displacement 0.055850 0.001200 NO Predicted change in Energy=-3.286555D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.797499 1.371985 0.392706 2 6 0 -2.537458 0.759112 -0.171608 3 6 0 -2.539889 -0.570279 -0.171338 4 6 0 -3.804036 -1.173464 0.388638 5 1 0 -3.739772 2.487365 0.355925 6 1 0 -1.687570 1.417585 -0.365053 7 1 0 -1.691670 -1.231385 -0.361957 8 1 0 -3.757892 -2.289722 0.355195 9 6 0 -4.971606 0.863233 -0.414049 10 1 0 -4.968976 1.326452 -1.430329 11 1 0 -5.920204 1.213848 0.084227 12 6 0 -4.980588 -0.655960 -0.408430 13 1 0 -4.994728 -1.124789 -1.423018 14 1 0 -5.928731 -0.992053 0.100500 15 6 0 -4.100844 0.868625 2.009188 16 6 0 -4.108370 -0.666882 2.009923 17 1 0 -4.910632 1.596307 1.948122 18 1 0 -4.923697 -1.391453 1.986912 19 8 0 -2.229096 0.095296 3.271547 20 6 0 -2.932338 -1.035984 2.854068 21 6 0 -2.923751 1.230918 2.851148 22 8 0 -2.490338 2.296615 3.261323 23 8 0 -2.511353 -2.103674 3.272157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510552 0.000000 3 C 2.381621 1.329393 0.000000 4 C 2.545461 2.377592 1.508467 0.000000 5 H 1.117479 2.170417 3.326697 3.661540 0.000000 6 H 2.242338 1.092391 2.171538 3.429433 2.424000 7 H 3.432429 2.171098 1.092187 2.242506 4.305715 8 H 3.662114 3.326014 2.171924 1.117712 4.777122 9 C 1.512682 2.448406 2.833215 2.481060 2.179009 10 H 2.167461 2.796164 3.329130 3.303832 2.459546 11 H 2.150824 3.422748 3.830790 3.204698 2.539675 12 C 2.480742 2.833266 2.453684 1.512416 3.464730 13 H 3.311207 3.339653 2.810768 2.168458 4.217489 14 H 3.196280 3.826402 3.425790 2.151805 4.118632 15 C 1.720001 2.685524 3.043307 2.623815 2.341789 16 C 2.620879 3.043073 2.688375 1.725633 3.580621 17 H 1.925800 3.290304 3.847938 3.365736 2.167946 18 H 3.383253 3.870177 3.318871 1.963578 4.371158 19 O 3.518174 3.520093 3.520375 3.521555 4.062634 20 C 3.550369 3.540200 3.086094 2.618607 4.393935 21 C 2.612905 3.083647 3.539362 3.552452 2.910445 22 O 3.285205 3.761801 4.472661 4.692501 3.168408 23 O 4.693146 4.478364 3.769585 3.294086 5.575937 6 7 8 9 10 6 H 0.000000 7 H 2.648975 0.000000 8 H 4.306869 2.429744 0.000000 9 C 3.330855 3.892058 3.464962 0.000000 10 H 3.451194 4.292398 4.210883 1.116873 0.000000 11 H 4.261285 4.904971 4.126017 1.127408 1.792036 12 C 3.891714 3.339199 2.178827 1.519230 2.230329 13 H 4.303516 3.470936 2.459445 2.229526 2.451387 14 H 4.900055 4.268938 2.541920 2.150101 2.939393 15 C 3.429617 3.979509 3.581685 2.574943 3.576806 16 C 3.980676 3.432916 2.344050 2.993670 4.068089 17 H 3.971253 4.867650 4.355164 2.474059 3.389714 18 H 4.888246 3.998600 2.197382 3.294012 4.366531 19 O 3.907245 3.905286 4.065789 4.657757 5.579456 20 C 4.234642 3.452572 2.915092 4.294907 5.299533 21 C 3.450644 4.231431 4.395507 3.871745 4.745853 22 O 3.816770 5.119845 5.575551 4.660432 5.394113 23 O 5.129053 3.826166 3.177600 5.333244 6.318152 11 12 13 14 15 11 H 0.000000 12 C 2.149830 0.000000 13 H 2.932152 1.117760 0.000000 14 H 2.205977 1.127362 1.791951 0.000000 15 C 2.671091 2.990516 4.068509 3.232087 0.000000 16 C 3.244717 2.570859 3.574967 2.658072 1.535525 17 H 2.153977 3.260512 4.333130 3.339137 1.090416 18 H 3.376511 2.506362 3.421078 2.174434 2.405314 19 O 5.003444 4.655892 5.583571 4.992511 2.386426 20 C 4.654149 3.870871 4.749189 4.069697 2.388883 21 C 4.078588 4.291356 5.301584 4.640859 1.491878 22 O 4.798990 5.327864 6.318308 5.712152 2.490126 23 O 5.726178 4.662587 5.400928 4.793077 3.599463 16 17 18 19 20 16 C 0.000000 17 H 2.401971 0.000000 18 H 1.091004 2.988040 0.000000 19 O 2.388364 3.345911 3.334904 0.000000 20 C 1.493944 3.415163 2.200869 1.395935 0.000000 21 C 2.390110 2.212840 3.409328 1.396037 2.266921 22 O 3.600881 2.841259 4.598609 2.216790 3.386361 23 O 2.491600 4.604288 2.824627 2.217011 1.221470 21 22 23 21 C 0.000000 22 O 1.221392 0.000000 23 O 3.386271 4.400353 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 1.117560 1.271155 0.109649 2 6 0 1.065818 0.666049 1.492738 3 6 0 1.063216 -0.663332 1.497785 4 6 0 1.117522 -1.274286 0.119650 5 1 0 1.127947 2.386871 0.171520 6 1 0 0.865750 1.329717 2.337034 7 1 0 0.857940 -1.319229 2.346628 8 1 0 1.124266 -2.390238 0.181987 9 6 0 2.358574 0.755351 -0.584639 10 1 0 3.270414 1.218703 -0.136022 11 1 0 2.331349 1.100112 -1.657694 12 6 0 2.353576 -0.763869 -0.586783 13 1 0 3.268896 -1.232651 -0.148807 14 1 0 2.314817 -1.105802 -1.660340 15 6 0 -0.200082 0.765755 -0.873609 16 6 0 -0.201383 -0.769770 -0.872198 17 1 0 0.214205 1.488491 -1.577188 18 1 0 0.177456 -1.499297 -1.589527 19 8 0 -2.161268 0.003700 0.252469 20 6 0 -1.479062 -1.131797 -0.187844 21 6 0 -1.474379 1.135117 -0.191379 22 8 0 -2.031039 2.203387 0.010437 23 8 0 -2.042844 -2.196950 0.011118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2884467 0.8558545 0.6524278 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 470.6496473466 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.001613 -0.010819 -0.001202 Ang= -1.26 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) = -0.851267574957E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9982 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 0.022074947 -0.009806326 0.012305499 2 6 -0.009865360 0.022863030 0.025627713 3 6 -0.010636034 -0.021680621 0.025293791 4 6 0.018347268 0.008109791 0.016185437 5 1 -0.000230878 -0.001662057 0.007098107 6 1 0.000243327 0.000275128 -0.006817353 7 1 0.000209954 -0.000475285 -0.006922726 8 1 -0.000120574 0.002071738 0.007024773 9 6 -0.012922399 0.001441839 0.006856912 10 1 0.002813446 -0.004941607 -0.002537449 11 1 -0.000494747 0.001367798 -0.002905822 12 6 -0.012071253 -0.001442965 0.005765488 13 1 0.002886422 0.005007864 -0.002130352 14 1 -0.000289300 -0.001417089 -0.002657253 15 6 0.026923656 -0.003504122 -0.082056600 16 6 0.028576850 0.001681341 -0.080246927 17 1 -0.027203009 -0.006723954 0.035815951 18 1 -0.025438661 0.008344970 0.032089630 19 8 0.000988065 -0.000000542 0.002352950 20 6 -0.003205959 -0.007092976 0.006890233 21 6 -0.002938766 0.007366703 0.007213951 22 8 0.001136130 0.000952714 -0.001998032 23 8 0.001216875 -0.000735373 -0.002247922 ------------------------------------------------------------------- Cartesian Forces: Max 0.082056600 RMS 0.018408022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043602573 RMS 0.008263449 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.65D-02 DEPred=-3.29D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-01 DXNew= 4.0363D+00 2.3056D+00 Trust test= 1.11D+00 RLast= 7.69D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00808 0.00969 0.00991 0.01244 0.01534 Eigenvalues --- 0.01668 0.02021 0.02184 0.02302 0.02489 Eigenvalues --- 0.02627 0.03059 0.04040 0.04215 0.04546 Eigenvalues --- 0.04740 0.05291 0.05429 0.05579 0.06894 Eigenvalues --- 0.08041 0.08308 0.08409 0.08624 0.08728 Eigenvalues --- 0.09678 0.11244 0.14063 0.14687 0.15585 Eigenvalues --- 0.15787 0.18590 0.21935 0.22181 0.24312 Eigenvalues --- 0.24975 0.24984 0.27280 0.30121 0.31006 Eigenvalues --- 0.31012 0.31013 0.31055 0.31106 0.31949 Eigenvalues --- 0.32550 0.32584 0.33561 0.33655 0.33684 Eigenvalues --- 0.33705 0.34703 0.40306 0.41641 0.43034 Eigenvalues --- 0.48004 0.50270 0.60529 0.66784 0.96957 Eigenvalues --- 0.978691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.44811535D-02 EMin= 8.08195344D-03 Quartic linear search produced a step of 1.31535. Iteration 1 RMS(Cart)= 0.05825475 RMS(Int)= 0.04150885 Iteration 2 RMS(Cart)= 0.03244479 RMS(Int)= 0.01048738 Iteration 3 RMS(Cart)= 0.00425368 RMS(Int)= 0.00990744 Iteration 4 RMS(Cart)= 0.00004483 RMS(Int)= 0.00990740 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00990740 Iteration 1 RMS(Cart)= 0.00191881 RMS(Int)= 0.00058997 Iteration 2 RMS(Cart)= 0.00053241 RMS(Int)= 0.00064655 Iteration 3 RMS(Cart)= 0.00015028 RMS(Int)= 0.00068082 Iteration 4 RMS(Cart)= 0.00004466 RMS(Int)= 0.00069216 Iteration 5 RMS(Cart)= 0.00001495 RMS(Int)= 0.00069580 Iteration 6 RMS(Cart)= 0.00000595 RMS(Int)= 0.00069703 Iteration 7 RMS(Cart)= 0.00000271 RMS(Int)= 0.00069748 Iteration 8 RMS(Cart)= 0.00000132 RMS(Int)= 0.00069766 Iteration 9 RMS(Cart)= 0.00000066 RMS(Int)= 0.00069774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85453 -0.01784 0.01134 -0.01326 -0.00176 2.85277 R2 2.11173 -0.00190 0.00995 -0.01280 -0.00285 2.10888 R3 2.85856 0.00759 0.05790 -0.02209 0.03769 2.89625 R4 3.25033 -0.04253 0.00001 0.00000 0.00000 3.25033 R5 3.63923 0.00478 0.37478 0.11426 0.49922 4.13845 R6 2.51219 0.01689 -0.07568 0.12770 0.05234 2.56453 R7 2.06432 0.00156 -0.01107 0.01273 0.00166 2.06598 R8 2.85059 -0.01741 0.01305 -0.01348 -0.00032 2.85026 R9 2.06393 0.00166 -0.01173 0.01351 0.00179 2.06572 R10 2.11217 -0.00228 0.00945 -0.01436 -0.00491 2.10726 R11 2.85805 0.00701 0.06858 -0.03030 0.03933 2.89739 R12 3.26097 -0.04360 -0.00001 0.00000 0.00000 3.26097 R13 3.71063 0.00127 0.36680 0.11503 0.49418 4.20480 R14 2.11058 0.00027 0.01249 -0.01127 0.00122 2.11180 R15 2.13049 -0.00044 0.02076 -0.02271 -0.00195 2.12854 R16 2.87093 -0.00174 0.01302 -0.00574 0.01162 2.88254 R17 2.11226 -0.00020 0.01092 -0.01284 -0.00192 2.11034 R18 2.13040 -0.00053 0.02026 -0.02291 -0.00265 2.12775 R19 2.90172 -0.01289 -0.02346 -0.03805 -0.05678 2.84494 R20 2.06059 0.01174 0.04923 -0.00877 0.03630 2.09689 R21 2.81924 0.00324 -0.00447 0.01108 0.00886 2.82810 R22 2.06170 0.01300 0.05865 -0.01534 0.03794 2.09964 R23 2.82314 0.00277 -0.00328 0.00757 0.00681 2.82996 R24 2.63793 0.00497 -0.01353 0.02144 0.00030 2.63823 R25 2.63813 0.00494 -0.01432 0.02156 -0.00039 2.63774 R26 2.30824 0.00029 -0.00992 0.00572 -0.00420 2.30405 R27 2.30810 0.00056 -0.01064 0.00660 -0.00404 2.30406 A1 1.92792 0.00091 0.01267 0.01942 0.03105 1.95897 A2 1.88784 0.00762 -0.05762 0.06127 0.00237 1.89020 A3 2.55196 -0.00992 0.02662 -0.07598 -0.05236 2.49960 A4 1.93717 -0.00028 0.00893 0.00902 0.01983 1.95700 A5 1.51094 0.00236 0.00495 0.01873 0.02731 1.53824 A6 1.59209 -0.00102 0.01510 -0.03165 -0.01954 1.57255 A7 1.98682 -0.00092 0.00731 -0.01252 -0.00625 1.98057 A8 2.06074 0.00244 0.00249 0.01520 0.01629 2.07703 A9 2.21961 -0.00072 -0.00632 0.00967 0.00152 2.22112 A10 1.98392 -0.00043 0.01103 -0.01229 -0.00229 1.98163 A11 2.21912 -0.00081 -0.00665 0.00979 0.00123 2.22035 A12 2.06415 0.00204 -0.00044 0.01423 0.01250 2.07665 A13 1.93226 0.00104 0.01143 0.01819 0.02851 1.96077 A14 1.89596 0.00733 -0.06010 0.06047 -0.00019 1.89577 A15 2.53996 -0.01038 0.02139 -0.07370 -0.05669 2.48326 A16 1.93700 -0.00037 0.01194 0.00717 0.02131 1.95831 A17 1.50778 0.00242 0.01395 0.01953 0.03832 1.54610 A18 1.59417 -0.00038 0.01581 -0.03232 -0.02103 1.57314 A19 1.92194 0.00088 0.02614 -0.01689 0.00724 1.92918 A20 1.88890 0.00175 0.02220 0.00136 0.02281 1.91171 A21 1.91658 -0.00085 -0.01130 0.01244 -0.00016 1.91642 A22 1.84955 0.00035 0.01012 0.00926 0.01929 1.86884 A23 2.00217 -0.00191 -0.05783 -0.01655 -0.07286 1.92931 A24 1.88008 0.00003 0.01687 0.01180 0.02762 1.90770 A25 1.91719 -0.00065 -0.01672 0.01570 -0.00297 1.91423 A26 1.92271 0.00091 0.03224 -0.01989 0.01031 1.93302 A27 1.89056 0.00136 0.01645 -0.00048 0.01589 1.90645 A28 2.00000 -0.00193 -0.05651 -0.01533 -0.06956 1.93043 A29 1.88048 0.00008 0.01982 0.01082 0.02969 1.91017 A30 1.84843 0.00044 0.01022 0.01030 0.02040 1.86884 A31 2.29658 -0.01084 -0.05139 -0.07735 -0.16100 2.13558 A32 1.81980 0.00332 -0.00033 0.01433 0.00945 1.82925 A33 2.04372 0.00144 -0.05239 0.02368 -0.07415 1.96957 A34 2.30201 -0.01283 -0.07469 -0.07673 -0.17878 2.12323 A35 1.81674 0.00353 0.00091 0.01400 0.00972 1.82646 A36 2.02208 0.00272 -0.04193 0.02412 -0.06719 1.95489 A37 1.09082 -0.02338 -0.15795 -0.04567 -0.20343 0.88739 A38 1.06707 -0.02226 -0.15490 -0.04601 -0.20220 0.86487 A39 1.89494 -0.00045 -0.00075 0.00591 -0.00022 1.89472 A40 1.94479 -0.00331 -0.00288 -0.01549 -0.01218 1.93261 A41 2.31948 0.00122 -0.00260 0.00573 0.00002 2.31951 A42 2.01793 0.00203 0.00599 0.00926 0.01212 2.03006 A43 1.94444 -0.00337 -0.00130 -0.01743 -0.01301 1.93142 A44 2.32046 0.00115 -0.00359 0.00627 -0.00020 2.32026 A45 2.01758 0.00217 0.00533 0.01074 0.01323 2.03081 D1 -3.13145 -0.00093 -0.03988 -0.00531 -0.04958 3.10215 D2 0.18770 -0.00528 -0.05744 -0.07392 -0.13308 0.05462 D3 -1.00813 0.00416 -0.05829 0.05700 -0.00303 -1.01117 D4 2.31102 -0.00018 -0.07585 -0.01161 -0.08653 2.22449 D5 1.12213 0.00378 -0.10168 0.00644 -0.10082 1.02131 D6 -1.84191 -0.00056 -0.11924 -0.06218 -0.18431 -2.02622 D7 -1.25055 -0.00119 0.10329 -0.01096 0.09195 -1.15859 D8 3.01830 -0.00307 0.06598 -0.01368 0.05118 3.06948 D9 0.97036 -0.00364 0.03930 -0.03556 0.00411 0.97447 D10 0.86706 0.00471 0.08668 0.05838 0.14539 1.01244 D11 -1.14729 0.00283 0.04937 0.05566 0.10462 -1.04267 D12 3.08796 0.00226 0.02268 0.03378 0.05754 -3.13768 D13 2.38191 0.00685 0.09764 0.06631 0.16690 2.54881 D14 0.36757 0.00497 0.06033 0.06359 0.12614 0.49370 D15 -1.68037 0.00440 0.03365 0.04171 0.07906 -1.60131 D16 -0.17684 0.00055 0.09019 0.03876 0.12086 -0.05598 D17 -2.31835 0.00343 0.03520 0.03476 0.06190 -2.25645 D18 2.02826 0.00365 0.02720 0.02396 0.04132 2.06958 D19 0.00359 -0.00010 0.00189 -0.00275 -0.00053 0.00306 D20 -2.94168 -0.00517 -0.02119 -0.07525 -0.09238 -3.03406 D21 2.94832 0.00510 0.02274 0.07366 0.09294 3.04125 D22 0.00305 0.00003 -0.00035 0.00117 0.00109 0.00414 D23 3.13083 0.00106 0.03717 0.00859 0.05088 -3.10147 D24 0.99973 -0.00396 0.05498 -0.05166 0.00516 1.00489 D25 -1.13514 -0.00361 0.10780 -0.00019 0.11402 -1.02113 D26 -0.18824 0.00533 0.05704 0.07393 0.13327 -0.05497 D27 -2.31934 0.00030 0.07485 0.01368 0.08755 -2.23179 D28 1.82897 0.00065 0.12767 0.06515 0.19641 2.02538 D29 -0.95525 0.00372 -0.04049 0.03358 -0.00718 -0.96243 D30 1.26387 0.00140 -0.10216 0.01076 -0.09075 1.17312 D31 -3.00497 0.00319 -0.06455 0.01205 -0.05092 -3.05589 D32 -3.08346 -0.00220 -0.02218 -0.03368 -0.05725 -3.14071 D33 -0.86434 -0.00451 -0.08385 -0.05650 -0.14082 -1.00516 D34 1.15001 -0.00272 -0.04624 -0.05522 -0.10099 1.04902 D35 1.68747 -0.00464 -0.04298 -0.04224 -0.09006 1.59740 D36 -2.37660 -0.00695 -0.10465 -0.06505 -0.17363 -2.55023 D37 -0.36225 -0.00516 -0.06704 -0.06377 -0.13380 -0.49605 D38 0.19728 -0.00075 -0.10371 -0.04333 -0.13712 0.06016 D39 2.33158 -0.00343 -0.04247 -0.03714 -0.07001 2.26157 D40 -2.01532 -0.00377 -0.03165 -0.02805 -0.04793 -2.06325 D41 -0.01120 0.00021 0.00279 0.00076 0.00337 -0.00783 D42 -2.18632 0.00098 0.01754 0.02621 0.04140 -2.14492 D43 2.04479 0.00153 0.02481 0.01510 0.03856 2.08335 D44 2.16404 -0.00075 -0.01676 -0.02425 -0.03888 2.12516 D45 -0.01108 0.00003 -0.00201 0.00120 -0.00085 -0.01193 D46 -2.06316 0.00057 0.00526 -0.00991 -0.00369 -2.06684 D47 -2.06463 -0.00144 -0.02721 -0.01448 -0.04065 -2.10528 D48 2.04343 -0.00066 -0.01246 0.01096 -0.00262 2.04082 D49 -0.00865 -0.00012 -0.00519 -0.00015 -0.00545 -0.01410 D50 -0.04575 0.00078 -0.00369 0.00530 0.00522 -0.04053 D51 -2.59436 0.01057 0.28358 0.06041 0.31922 -2.27514 D52 2.54863 -0.00985 -0.28897 -0.05882 -0.31998 2.22865 D53 0.00002 -0.00006 -0.00170 -0.00372 -0.00597 -0.00596 D54 -1.86630 -0.02257 -0.16779 -0.06903 -0.19002 -2.05633 D55 1.87746 -0.01065 0.13886 0.00913 0.14093 2.01840 D56 0.05122 0.00178 0.03988 -0.00525 0.03530 0.08652 D57 -3.04700 0.00320 0.02754 0.00752 0.03433 -3.01267 D58 2.74037 -0.01173 -0.19761 -0.09566 -0.29049 2.44988 D59 -0.35785 -0.01032 -0.20994 -0.08289 -0.29146 -0.64931 D60 1.89575 0.02208 0.17446 0.06232 0.18743 2.08318 D61 -1.89224 0.01078 -0.13332 -0.00555 -0.13098 -2.02322 D62 -0.05126 -0.00168 -0.03691 0.01168 -0.02495 -0.07621 D63 3.03951 -0.00331 -0.02456 -0.00102 -0.02552 3.01400 D64 -2.71232 0.01259 0.20622 0.09629 0.30291 -2.40941 D65 0.37845 0.01095 0.21857 0.08358 0.30234 0.68080 D66 0.08519 0.00276 0.06321 -0.01532 0.04786 0.13305 D67 -3.01512 0.00408 0.05344 -0.00503 0.04856 -2.96656 D68 -0.08516 -0.00280 -0.06444 0.01279 -0.05189 -0.13704 D69 3.02124 -0.00395 -0.05468 0.00246 -0.05133 2.96991 Item Value Threshold Converged? Maximum Force 0.020751 0.000450 NO RMS Force 0.005622 0.000300 NO Maximum Displacement 0.442116 0.001800 NO RMS Displacement 0.079663 0.001200 NO Predicted change in Energy=-3.549517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.762829 1.377613 0.373976 2 6 0 -2.509827 0.771434 -0.210388 3 6 0 -2.514746 -0.585646 -0.209923 4 6 0 -3.772212 -1.183265 0.370236 5 1 0 -3.720031 2.492448 0.400473 6 1 0 -1.684961 1.430267 -0.494590 7 1 0 -1.693125 -1.249885 -0.490394 8 1 0 -3.738089 -2.297495 0.398554 9 6 0 -4.964430 0.864896 -0.427413 10 1 0 -4.932668 1.254874 -1.474196 11 1 0 -5.917256 1.244447 0.038189 12 6 0 -4.974586 -0.660444 -0.424594 13 1 0 -4.960551 -1.055498 -1.469032 14 1 0 -5.924542 -1.028066 0.055216 15 6 0 -4.083403 0.855170 1.981051 16 6 0 -4.090557 -0.650290 1.980330 17 1 0 -4.996124 1.453332 2.182080 18 1 0 -5.008212 -1.229106 2.219888 19 8 0 -2.231462 0.096184 3.268113 20 6 0 -2.939481 -1.034894 2.857687 21 6 0 -2.935553 1.231798 2.864398 22 8 0 -2.543655 2.297780 3.307883 23 8 0 -2.552737 -2.103958 3.298253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509619 0.000000 3 C 2.398549 1.357089 0.000000 4 C 2.560898 2.398247 1.508295 0.000000 5 H 1.115971 2.190806 3.361541 3.676207 0.000000 6 H 2.252713 1.093268 2.198518 3.454719 2.463915 7 H 3.454643 2.197985 1.093133 2.251160 4.348224 8 H 3.675274 3.361214 2.190260 1.115112 4.789977 9 C 1.532627 2.465950 2.855227 2.500518 2.209717 10 H 2.190737 2.775083 3.291238 3.270032 2.552736 11 H 2.184500 3.449073 3.871417 3.256571 2.552755 12 C 2.501949 2.858531 2.470322 1.533231 3.492188 13 H 3.278910 3.305740 2.790713 2.193486 4.197841 14 H 3.249908 3.868982 3.448586 2.180791 4.168104 15 C 1.720001 2.699177 3.055651 2.616636 2.304549 16 C 2.607714 3.052745 2.698994 1.725633 3.536953 17 H 2.189975 3.517181 4.004541 3.425256 2.425346 18 H 3.428317 4.018747 3.540536 2.225086 4.338162 19 O 3.516131 3.554352 3.555542 3.522583 4.022596 20 C 3.559061 3.586155 3.129290 2.627331 4.369130 21 C 2.628279 3.138070 3.596057 3.571185 2.876729 22 O 3.307704 3.835245 4.548620 4.717710 3.142418 23 O 4.705003 4.536549 3.822828 3.302738 5.557576 6 7 8 9 10 6 H 0.000000 7 H 2.680168 0.000000 8 H 4.348476 2.463654 0.000000 9 C 3.328524 3.895857 3.490967 0.000000 10 H 3.396762 4.211451 4.189694 1.117518 0.000000 11 H 4.269743 4.934002 4.174204 1.126376 1.804669 12 C 3.898411 3.334629 2.210527 1.525377 2.184460 13 H 4.225880 3.416371 2.554378 2.184697 2.310547 14 H 4.931504 4.272210 2.551452 2.176706 2.921426 15 C 3.494576 4.031467 3.544409 2.564566 3.580467 16 C 4.029993 3.494521 2.310743 2.976015 4.033925 17 H 4.257805 5.035802 4.339622 2.675204 3.662208 18 H 5.048233 4.282039 2.464127 3.375642 4.452204 19 O 4.029438 4.028410 4.029142 4.660144 5.579298 20 C 4.346102 3.579004 2.877372 4.301337 5.289711 21 C 3.589731 4.353965 4.379538 3.884195 4.776232 22 O 3.993587 5.266521 5.568430 4.676082 5.446404 23 O 5.256371 3.977715 3.138593 5.339563 6.302546 11 12 13 14 15 11 H 0.000000 12 C 2.175179 0.000000 13 H 2.911486 1.116744 0.000000 14 H 2.272588 1.125957 1.803709 0.000000 15 C 2.699864 2.979668 4.040188 3.262700 0.000000 16 C 3.270897 2.562278 3.580389 2.685568 1.505477 17 H 2.342730 3.356078 4.430137 3.397476 1.109626 18 H 3.421204 2.705141 3.693310 2.359212 2.292711 19 O 5.033487 4.661898 5.587025 5.022498 2.379553 20 C 4.691706 3.880107 4.775526 4.094445 2.376845 21 C 4.108305 4.307633 5.301977 4.683219 1.496565 22 O 4.814727 5.347139 6.317023 5.750781 2.492474 23 O 5.758456 4.669975 5.442779 4.800406 3.582513 16 17 18 19 20 16 C 0.000000 17 H 2.299125 0.000000 18 H 1.111084 2.682732 0.000000 19 O 2.381563 3.265681 3.250463 0.000000 20 C 1.497549 3.298104 2.173512 1.396094 0.000000 21 C 2.378626 2.181877 3.281365 1.395833 2.266705 22 O 3.584190 2.827566 4.438097 2.223976 3.386158 23 O 2.492983 4.457611 2.820921 2.223679 1.219248 21 22 23 21 C 0.000000 22 O 1.219254 0.000000 23 O 3.385564 4.401757 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 1.112979 1.281402 0.123882 2 6 0 1.120596 0.676186 1.506851 3 6 0 1.124846 -0.680891 1.503122 4 6 0 1.125233 -1.279461 0.118684 5 1 0 1.068858 2.396173 0.150900 6 1 0 1.032302 1.335446 2.374501 7 1 0 1.037069 -1.344707 2.367171 8 1 0 1.087381 -2.393753 0.138593 9 6 0 2.344612 0.770536 -0.631791 10 1 0 3.281308 1.162639 -0.165204 11 1 0 2.319694 1.149311 -1.692277 12 6 0 2.349239 -0.754805 -0.641147 13 1 0 3.292735 -1.147734 -0.191102 14 1 0 2.311654 -1.123230 -1.704458 15 6 0 -0.211496 0.755745 -0.839371 16 6 0 -0.204949 -0.749709 -0.844533 17 1 0 -0.013320 1.353662 -1.752876 18 1 0 -0.037435 -1.328845 -1.777832 19 8 0 -2.153915 -0.006197 0.304625 20 6 0 -1.482711 -1.136308 -0.165920 21 6 0 -1.494815 1.130364 -0.166717 22 8 0 -2.063645 2.195370 0.002923 23 8 0 -2.042621 -2.206337 0.001728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2797632 0.8441459 0.6483686 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 469.2182018300 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.001746 -0.008539 -0.002404 Ang= -1.04 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) = -0.121219791529 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 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 -0.003954022 -0.012854853 0.027655279 2 6 -0.014777744 -0.014806560 0.023062126 3 6 -0.014622954 0.015197985 0.022616703 4 6 -0.006577387 0.013920479 0.029712007 5 1 -0.000161917 -0.002933350 0.002544941 6 1 -0.001057579 -0.001578885 -0.003286811 7 1 -0.000964727 0.001474507 -0.003502861 8 1 -0.000228823 0.002707720 0.002834736 9 6 0.000003712 0.000103340 0.010114954 10 1 0.002324973 0.000777212 -0.000105393 11 1 0.003291916 0.000187729 -0.001519223 12 6 0.001344695 -0.000191161 0.010803997 13 1 0.002498820 -0.000904557 -0.000456661 14 1 0.002802230 -0.000077589 -0.001593405 15 6 0.014285662 0.024607359 -0.072135294 16 6 0.014421605 -0.025162517 -0.068682690 17 1 -0.004431699 -0.008989878 0.008541273 18 1 -0.002989012 0.008624861 0.004946712 19 8 0.003923079 -0.000065665 0.007247826 20 6 -0.000948811 -0.005133054 0.001185839 21 6 -0.000705984 0.005181850 0.000562174 22 8 0.003149925 0.002451186 -0.000163049 23 8 0.003374044 -0.002536158 -0.000383178 ------------------------------------------------------------------- Cartesian Forces: Max 0.072135294 RMS 0.015379425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051122944 RMS 0.008204040 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.61D-02 DEPred=-3.55D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.33D+00 DXNew= 4.0363D+00 4.0012D+00 Trust test= 1.02D+00 RLast= 1.33D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00811 0.00960 0.00992 0.01248 0.01493 Eigenvalues --- 0.01643 0.02034 0.02270 0.02558 0.02673 Eigenvalues --- 0.02772 0.03110 0.03894 0.04293 0.04650 Eigenvalues --- 0.05087 0.05257 0.05514 0.05776 0.06455 Eigenvalues --- 0.07185 0.08066 0.08383 0.08722 0.08817 Eigenvalues --- 0.09313 0.10999 0.13481 0.14826 0.15870 Eigenvalues --- 0.15919 0.18239 0.20803 0.22552 0.24092 Eigenvalues --- 0.24975 0.25007 0.27143 0.27377 0.30989 Eigenvalues --- 0.31003 0.31012 0.31014 0.31206 0.31256 Eigenvalues --- 0.32355 0.33561 0.33684 0.33691 0.33707 Eigenvalues --- 0.34516 0.36497 0.39951 0.41487 0.42989 Eigenvalues --- 0.48233 0.50799 0.59413 0.65893 0.96958 Eigenvalues --- 0.978661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.18796988D-02 EMin= 8.11417865D-03 Quartic linear search produced a step of 0.23638. Iteration 1 RMS(Cart)= 0.03156003 RMS(Int)= 0.00328250 Iteration 2 RMS(Cart)= 0.00219413 RMS(Int)= 0.00251802 Iteration 3 RMS(Cart)= 0.00000724 RMS(Int)= 0.00251801 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00251801 Iteration 1 RMS(Cart)= 0.00029966 RMS(Int)= 0.00009044 Iteration 2 RMS(Cart)= 0.00008133 RMS(Int)= 0.00009902 Iteration 3 RMS(Cart)= 0.00002272 RMS(Int)= 0.00010417 Iteration 4 RMS(Cart)= 0.00000685 RMS(Int)= 0.00010589 Iteration 5 RMS(Cart)= 0.00000240 RMS(Int)= 0.00010646 Iteration 6 RMS(Cart)= 0.00000099 RMS(Int)= 0.00010666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85277 -0.02151 -0.00042 -0.03325 -0.03338 2.81939 R2 2.10888 -0.00288 -0.00067 -0.00663 -0.00730 2.10158 R3 2.89625 -0.00976 0.00891 -0.03094 -0.02165 2.87460 R4 3.25033 -0.05059 0.00000 0.00000 -0.00001 3.25033 R5 4.13845 -0.01212 0.11801 0.01534 0.13539 4.27384 R6 2.56453 -0.01810 0.01237 -0.06076 -0.04783 2.51670 R7 2.06598 -0.00089 0.00039 -0.00377 -0.00338 2.06260 R8 2.85026 -0.02089 -0.00008 -0.03274 -0.03264 2.81763 R9 2.06572 -0.00072 0.00042 -0.00327 -0.00285 2.06287 R10 2.10726 -0.00264 -0.00116 -0.00588 -0.00704 2.10022 R11 2.89739 -0.01029 0.00930 -0.03186 -0.02217 2.87521 R12 3.26097 -0.05112 0.00000 0.00000 0.00001 3.26098 R13 4.20480 -0.01413 0.11682 0.01070 0.12886 4.33366 R14 2.11180 0.00044 0.00029 0.00085 0.00114 2.11294 R15 2.12854 -0.00335 -0.00046 -0.01327 -0.01373 2.11481 R16 2.88254 -0.00102 0.00275 -0.00227 0.00159 2.88413 R17 2.11034 0.00078 -0.00045 0.00209 0.00164 2.11198 R18 2.12775 -0.00302 -0.00063 -0.01208 -0.01271 2.11504 R19 2.84494 0.00521 -0.01342 0.00165 -0.01102 2.83392 R20 2.09689 0.00821 0.00858 0.00737 0.01455 2.11144 R21 2.82810 0.00616 0.00209 0.01588 0.01867 2.84677 R22 2.09964 0.00848 0.00897 0.00762 0.01552 2.11516 R23 2.82996 0.00638 0.00161 0.01585 0.01802 2.84798 R24 2.63823 0.00692 0.00007 0.01290 0.01096 2.64919 R25 2.63774 0.00697 -0.00009 0.01298 0.01096 2.64871 R26 2.30405 0.00316 -0.00099 0.00247 0.00148 2.30552 R27 2.30406 0.00310 -0.00096 0.00234 0.00139 2.30545 A1 1.95897 0.00290 0.00734 0.02267 0.03007 1.98904 A2 1.89020 0.00263 0.00056 0.03011 0.02796 1.91816 A3 2.49960 -0.00960 -0.01238 -0.07119 -0.08319 2.41641 A4 1.95700 -0.00024 0.00469 0.00063 0.00491 1.96191 A5 1.53824 0.00139 0.00645 0.02531 0.03336 1.57161 A6 1.57255 0.00292 -0.00462 -0.01006 -0.01674 1.55582 A7 1.98057 0.00405 -0.00148 0.02031 0.01912 1.99969 A8 2.07703 -0.00036 0.00385 0.00495 0.00693 2.08396 A9 2.22112 -0.00338 0.00036 -0.02029 -0.02185 2.19928 A10 1.98163 0.00417 -0.00054 0.01975 0.01945 2.00108 A11 2.22035 -0.00343 0.00029 -0.01997 -0.02148 2.19888 A12 2.07665 -0.00043 0.00295 0.00503 0.00623 2.08288 A13 1.96077 0.00306 0.00674 0.02057 0.02738 1.98815 A14 1.89577 0.00236 -0.00005 0.02779 0.02515 1.92092 A15 2.48326 -0.00969 -0.01340 -0.06475 -0.07762 2.40564 A16 1.95831 -0.00022 0.00504 0.00113 0.00593 1.96424 A17 1.54610 0.00109 0.00906 0.02077 0.03124 1.57734 A18 1.57314 0.00339 -0.00497 -0.00803 -0.01515 1.55799 A19 1.92918 -0.00141 0.00171 -0.02417 -0.02300 1.90618 A20 1.91171 0.00027 0.00539 -0.00733 -0.00236 1.90935 A21 1.91642 -0.00119 -0.00004 0.00664 0.00651 1.92292 A22 1.86884 0.00009 0.00456 0.00646 0.01118 1.88002 A23 1.92931 0.00029 -0.01722 0.00115 -0.01605 1.91326 A24 1.90770 0.00205 0.00653 0.01754 0.02376 1.93146 A25 1.91423 -0.00091 -0.00070 0.00844 0.00768 1.92191 A26 1.93302 -0.00144 0.00244 -0.02537 -0.02344 1.90958 A27 1.90645 0.00029 0.00376 -0.00478 -0.00146 1.90499 A28 1.93043 0.00013 -0.01644 -0.00056 -0.01697 1.91347 A29 1.91017 0.00185 0.00702 0.01597 0.02271 1.93288 A30 1.86884 0.00016 0.00482 0.00658 0.01160 1.88044 A31 2.13558 -0.00974 -0.03806 -0.05486 -0.09948 2.03610 A32 1.82925 0.00063 0.00223 0.00328 0.00401 1.83326 A33 1.96957 0.00410 -0.01753 0.01335 -0.01599 1.95358 A34 2.12323 -0.00993 -0.04226 -0.04861 -0.09635 2.02688 A35 1.82646 0.00068 0.00230 0.00412 0.00543 1.83189 A36 1.95489 0.00460 -0.01588 0.01424 -0.01325 1.94164 A37 0.88739 -0.01874 -0.04809 -0.00585 -0.05583 0.83156 A38 0.86487 -0.01804 -0.04780 -0.00381 -0.05337 0.81150 A39 1.89472 0.00046 -0.00005 0.00581 0.00420 1.89893 A40 1.93261 -0.00101 -0.00288 -0.00317 -0.00472 1.92789 A41 2.31951 0.00190 0.00001 0.00745 0.00677 2.32628 A42 2.03006 -0.00094 0.00287 -0.00382 -0.00165 2.02841 A43 1.93142 -0.00089 -0.00308 -0.00250 -0.00401 1.92741 A44 2.32026 0.00177 -0.00005 0.00658 0.00575 2.32601 A45 2.03081 -0.00093 0.00313 -0.00413 -0.00178 2.02903 D1 3.10215 -0.00021 -0.01172 0.00883 -0.00387 3.09828 D2 0.05462 -0.00328 -0.03146 -0.04225 -0.07499 -0.02037 D3 -1.01117 0.00335 -0.00072 0.04675 0.04632 -0.96485 D4 2.22449 0.00028 -0.02045 -0.00434 -0.02480 2.19969 D5 1.02131 0.00349 -0.02383 0.00323 -0.02071 1.00060 D6 -2.02622 0.00042 -0.04357 -0.04785 -0.09183 -2.11805 D7 -1.15859 -0.00468 0.02174 -0.03963 -0.01840 -1.17700 D8 3.06948 -0.00411 0.01210 -0.02862 -0.01704 3.05244 D9 0.97447 -0.00606 0.00097 -0.04973 -0.04904 0.92543 D10 1.01244 0.00075 0.03437 0.01135 0.04569 1.05813 D11 -1.04267 0.00132 0.02473 0.02237 0.04705 -0.99562 D12 -3.13768 -0.00063 0.01360 0.00125 0.01505 -3.12262 D13 2.54881 0.00343 0.03945 0.03458 0.07482 2.62363 D14 0.49370 0.00401 0.02982 0.04559 0.07618 0.56988 D15 -1.60131 0.00206 0.01869 0.02447 0.04418 -1.55713 D16 -0.05598 0.00040 0.02857 0.05832 0.08377 0.02778 D17 -2.25645 0.00155 0.01463 0.04017 0.05324 -2.20321 D18 2.06958 0.00191 0.00977 0.03948 0.04845 2.11803 D19 0.00306 -0.00021 -0.00013 -0.00418 -0.00428 -0.00122 D20 -3.03406 -0.00366 -0.02184 -0.05977 -0.08023 -3.11429 D21 3.04125 0.00341 0.02197 0.05388 0.07441 3.11566 D22 0.00414 -0.00004 0.00026 -0.00170 -0.00155 0.00260 D23 -3.10147 0.00050 0.01203 -0.00518 0.00756 -3.09391 D24 1.00489 -0.00308 0.00122 -0.04131 -0.04041 0.96447 D25 -1.02113 -0.00362 0.02695 -0.00521 0.02188 -0.99924 D26 -0.05497 0.00342 0.03150 0.04366 0.07617 0.02120 D27 -2.23179 -0.00017 0.02069 0.00753 0.02820 -2.20360 D28 2.02538 -0.00070 0.04643 0.04363 0.09049 2.11587 D29 -0.96243 0.00614 -0.00170 0.04853 0.04696 -0.91547 D30 1.17312 0.00473 -0.02145 0.03669 0.01561 1.18872 D31 -3.05589 0.00425 -0.01204 0.02677 0.01512 -3.04076 D32 -3.14071 0.00063 -0.01353 0.00101 -0.01277 3.12970 D33 -1.00516 -0.00077 -0.03329 -0.01083 -0.04412 -1.04928 D34 1.04902 -0.00126 -0.02387 -0.02075 -0.04461 1.00441 D35 1.59740 -0.00193 -0.02129 -0.01814 -0.04026 1.55714 D36 -2.55023 -0.00334 -0.04104 -0.02998 -0.07161 -2.62185 D37 -0.49605 -0.00382 -0.03163 -0.03990 -0.07210 -0.56815 D38 0.06016 -0.00001 -0.03241 -0.05487 -0.08470 -0.02454 D39 2.26157 -0.00140 -0.01655 -0.04261 -0.05791 2.20366 D40 -2.06325 -0.00172 -0.01133 -0.04144 -0.05209 -2.11534 D41 -0.00783 0.00008 0.00080 0.00014 0.00097 -0.00686 D42 -2.14492 0.00241 0.00979 0.02673 0.03620 -2.10872 D43 2.08335 0.00101 0.00912 0.00926 0.01842 2.10177 D44 2.12516 -0.00230 -0.00919 -0.02501 -0.03386 2.09130 D45 -0.01193 0.00003 -0.00020 0.00158 0.00137 -0.01056 D46 -2.06684 -0.00137 -0.00087 -0.01589 -0.01640 -2.08325 D47 -2.10528 -0.00078 -0.00961 -0.00581 -0.01543 -2.12071 D48 2.04082 0.00155 -0.00062 0.02078 0.01980 2.06061 D49 -0.01410 0.00015 -0.00129 0.00330 0.00202 -0.01207 D50 -0.04053 0.00096 0.00123 0.01041 0.01115 -0.02938 D51 -2.27514 0.00180 0.07546 0.02557 0.09391 -2.18123 D52 2.22865 -0.00088 -0.07564 -0.01460 -0.08359 2.14505 D53 -0.00596 -0.00004 -0.00141 0.00056 -0.00084 -0.00680 D54 -2.05633 -0.01068 -0.04492 0.01280 -0.01954 -2.07587 D55 2.01840 -0.00648 0.03331 0.04756 0.07696 2.09536 D56 0.08652 0.00050 0.00834 -0.03036 -0.02190 0.06462 D57 -3.01267 0.00195 0.00811 -0.02856 -0.02037 -3.03304 D58 2.44988 -0.00881 -0.06867 -0.09087 -0.15963 2.29025 D59 -0.64931 -0.00736 -0.06890 -0.08907 -0.15810 -0.80741 D60 2.08318 0.00964 0.04430 -0.02848 0.00337 2.08655 D61 -2.02322 0.00626 -0.03096 -0.05234 -0.07989 -2.10310 D62 -0.07621 -0.00044 -0.00590 0.02938 0.02335 -0.05287 D63 3.01400 -0.00165 -0.00603 0.04098 0.03488 3.04888 D64 -2.40941 0.00861 0.07160 0.07920 0.15093 -2.25848 D65 0.68080 0.00740 0.07147 0.09081 0.16247 0.84326 D66 0.13305 0.00079 0.01131 -0.04918 -0.03777 0.09528 D67 -2.96656 0.00169 0.01148 -0.05903 -0.04742 -3.01398 D68 -0.13704 -0.00082 -0.01226 0.04952 0.03718 -0.09986 D69 2.96991 -0.00193 -0.01213 0.04833 0.03616 3.00607 Item Value Threshold Converged? Maximum Force 0.019708 0.000450 NO RMS Force 0.004114 0.000300 NO Maximum Displacement 0.181249 0.001800 NO RMS Displacement 0.031766 0.001200 NO Predicted change in Energy=-8.664956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.768070 1.385209 0.342636 2 6 0 -2.519115 0.758975 -0.180699 3 6 0 -2.525692 -0.572789 -0.181701 4 6 0 -3.778563 -1.188956 0.341565 5 1 0 -3.735066 2.496208 0.379661 6 1 0 -1.693067 1.396842 -0.500229 7 1 0 -1.704804 -1.218041 -0.500194 8 1 0 -3.752522 -2.299372 0.380022 9 6 0 -4.970878 0.866234 -0.430589 10 1 0 -4.920018 1.238638 -1.483644 11 1 0 -5.909205 1.268380 0.027916 12 6 0 -4.980656 -0.659946 -0.426599 13 1 0 -4.945736 -1.038448 -1.477583 14 1 0 -5.918035 -1.049173 0.045102 15 6 0 -4.056968 0.850396 1.951644 16 6 0 -4.064763 -0.649224 1.955441 17 1 0 -5.012708 1.357419 2.230762 18 1 0 -5.023059 -1.136443 2.267072 19 8 0 -2.247839 0.096434 3.317956 20 6 0 -2.930742 -1.041847 2.867112 21 6 0 -2.926001 1.237705 2.868313 22 8 0 -2.532255 2.306584 3.305161 23 8 0 -2.535278 -2.113089 3.296676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491957 0.000000 3 C 2.377432 1.331780 0.000000 4 C 2.574187 2.377689 1.491025 0.000000 5 H 1.112106 2.193290 3.346110 3.685618 0.000000 6 H 2.239686 1.091481 2.161983 3.426991 2.480438 7 H 3.427001 2.161890 1.091625 2.238276 4.323396 8 H 3.684804 3.345025 2.191287 1.111387 4.795613 9 C 1.521171 2.466798 2.848099 2.498328 2.200126 10 H 2.164201 2.773459 3.272479 3.244614 2.541161 11 H 2.167293 3.434491 3.857720 3.267494 2.521541 12 C 2.498949 2.851839 2.468687 1.521497 3.487529 13 H 3.251801 3.286506 2.784378 2.166621 4.172394 14 H 3.261456 3.856558 3.433129 2.164434 4.176962 15 C 1.719998 2.630634 2.986875 2.613201 2.298575 16 C 2.613061 2.989172 2.634760 1.725636 3.533487 17 H 2.261618 3.520125 3.966223 3.402382 2.521069 18 H 3.411331 3.981699 3.542744 2.293274 4.291550 19 O 3.581141 3.571153 3.573885 3.585282 4.074842 20 C 3.600653 3.563924 3.111164 2.668114 4.399113 21 C 2.666436 3.113071 3.569414 3.605551 2.903758 22 O 3.339570 3.813986 4.522061 4.749209 3.168796 23 O 4.741752 4.510116 3.804171 3.336534 5.585167 6 7 8 9 10 6 H 0.000000 7 H 2.614909 0.000000 8 H 4.321829 2.477339 0.000000 9 C 3.321211 3.875085 3.487484 0.000000 10 H 3.377180 4.164138 4.165791 1.118122 0.000000 11 H 4.251031 4.913062 4.183793 1.119110 1.806707 12 C 3.878665 3.323866 2.201514 1.526217 2.173855 13 H 4.179200 3.389864 2.542516 2.173624 2.277239 14 H 4.912304 4.251727 2.522819 2.189103 2.926974 15 C 3.449393 3.977765 3.533232 2.551572 3.563255 16 C 3.980157 3.452985 2.302701 2.968299 4.015320 17 H 4.298824 5.003333 4.287823 2.706622 3.717461 18 H 5.016407 4.321485 2.554922 3.360181 4.440664 19 O 4.071532 4.074432 4.078653 4.696714 5.612533 20 C 4.337976 3.587858 2.905566 4.321778 5.299709 21 C 3.590617 4.343829 4.402913 3.899009 4.787028 22 O 4.001608 5.252465 5.591094 4.687998 5.456609 23 O 5.238838 3.988361 3.165952 5.357333 6.306545 11 12 13 14 15 11 H 0.000000 12 C 2.187975 0.000000 13 H 2.918263 1.117610 0.000000 14 H 2.317633 1.119231 1.806668 0.000000 15 C 2.703003 2.964856 4.014628 3.272130 0.000000 16 C 3.285503 2.552075 3.565567 2.691463 1.499646 17 H 2.379951 3.336519 4.415483 3.374672 1.117326 18 H 3.403271 2.735819 3.746735 2.397030 2.231671 19 O 5.059983 4.697029 5.618167 5.049191 2.389187 20 C 4.719050 3.898272 4.789216 4.109467 2.384755 21 C 4.119261 4.321936 5.305376 4.706655 1.506445 22 O 4.818921 5.359198 6.315756 5.775171 2.505442 23 O 5.788135 4.685538 5.455154 4.811206 3.592617 16 17 18 19 20 16 C 0.000000 17 H 2.236295 0.000000 18 H 1.119297 2.494147 0.000000 19 O 2.390327 3.227472 3.213438 0.000000 20 C 1.507084 3.239753 2.178712 1.401892 0.000000 21 C 2.385501 2.185211 3.224239 1.401635 2.279557 22 O 3.592649 2.864942 4.374490 2.228412 3.400393 23 O 2.506219 4.395253 2.864083 2.228242 1.220030 21 22 23 21 C 0.000000 22 O 1.219990 0.000000 23 O 3.400585 4.419682 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 1.147166 1.287086 0.134306 2 6 0 1.095849 0.661439 1.487771 3 6 0 1.099785 -0.670326 1.482816 4 6 0 1.153054 -1.287082 0.126376 5 1 0 1.099470 2.398082 0.148154 6 1 0 1.037581 1.299685 2.371274 7 1 0 1.042998 -1.315202 2.361768 8 1 0 1.107421 -2.397504 0.134285 9 6 0 2.355195 0.768006 -0.630668 10 1 0 3.288778 1.140807 -0.141139 11 1 0 2.334511 1.169688 -1.675000 12 6 0 2.355988 -0.758178 -0.640543 13 1 0 3.294553 -1.136289 -0.166012 14 1 0 2.323091 -1.147874 -1.689225 15 6 0 -0.190347 0.751600 -0.805219 16 6 0 -0.190218 -0.748024 -0.813227 17 1 0 -0.041019 1.258217 -1.789830 18 1 0 -0.069109 -1.235660 -1.813411 19 8 0 -2.191428 -0.002278 0.260406 20 6 0 -1.494661 -1.140614 -0.168554 21 6 0 -1.498187 1.138938 -0.165765 22 8 0 -2.060449 2.207785 0.006866 23 8 0 -2.050627 -2.211885 0.009649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2864700 0.8413760 0.6435284 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 469.1928580754 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000020 0.001874 0.000940 Ang= -0.24 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) = -0.129600196443 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9973 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 -0.008007313 -0.010385625 0.050217477 2 6 -0.006702131 0.017975653 0.009169951 3 6 -0.006348757 -0.017719837 0.009489183 4 6 -0.009997736 0.010400881 0.051409555 5 1 0.000898264 -0.000521702 0.001298546 6 1 0.001702818 0.001696622 -0.001296496 7 1 0.001653019 -0.001662678 -0.001390493 8 1 0.000663614 0.000210075 0.001400838 9 6 0.000772247 -0.002007142 0.002732809 10 1 -0.000038064 0.001388572 -0.001238174 11 1 -0.000794355 -0.000274660 -0.000255233 12 6 0.001282580 0.001816457 0.003391434 13 1 0.000092739 -0.001521491 -0.001377711 14 1 -0.000961256 0.000452917 -0.000428761 15 6 0.010938196 0.030971022 -0.059160885 16 6 0.011007909 -0.030339483 -0.057213255 17 1 0.002571927 -0.003898150 0.001426242 18 1 0.003798810 0.003423528 -0.001753097 19 8 -0.002639372 -0.000037173 0.002345441 20 6 -0.001048438 -0.000258348 -0.003334535 21 6 -0.001552367 0.000152963 -0.002946029 22 8 0.001453182 -0.000987184 -0.001304541 23 8 0.001254486 0.001124782 -0.001182264 ------------------------------------------------------------------- Cartesian Forces: Max 0.059160885 RMS 0.014983840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048450278 RMS 0.007234446 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.38D-03 DEPred=-8.66D-03 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 5.0454D+00 1.7593D+00 Trust test= 9.67D-01 RLast= 5.86D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00809 0.00944 0.00989 0.01253 0.01415 Eigenvalues --- 0.02022 0.02083 0.02225 0.02542 0.02738 Eigenvalues --- 0.02794 0.03235 0.03706 0.04251 0.04528 Eigenvalues --- 0.05017 0.05249 0.05579 0.06103 0.06402 Eigenvalues --- 0.06981 0.07365 0.08108 0.08453 0.09041 Eigenvalues --- 0.09424 0.10749 0.13767 0.15130 0.15970 Eigenvalues --- 0.15992 0.18284 0.20374 0.22264 0.23998 Eigenvalues --- 0.24969 0.24981 0.25971 0.27332 0.30949 Eigenvalues --- 0.31008 0.31012 0.31013 0.31199 0.31348 Eigenvalues --- 0.32449 0.33561 0.33667 0.33685 0.33696 Eigenvalues --- 0.34895 0.36675 0.40196 0.43011 0.44312 Eigenvalues --- 0.48542 0.53696 0.59402 0.66285 0.96960 Eigenvalues --- 0.978431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.08243690D-03 EMin= 8.08577186D-03 Quartic linear search produced a step of 0.19523. Iteration 1 RMS(Cart)= 0.04395982 RMS(Int)= 0.00112529 Iteration 2 RMS(Cart)= 0.00122720 RMS(Int)= 0.00049110 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00049110 Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000773 Iteration 2 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000854 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000918 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81939 -0.00842 -0.00652 -0.00745 -0.01389 2.80550 R2 2.10158 -0.00045 -0.00143 0.00109 -0.00034 2.10124 R3 2.87460 0.00055 -0.00423 0.01331 0.00927 2.88387 R4 3.25033 -0.04837 0.00000 0.00000 0.00000 3.25033 R5 4.27384 -0.01501 0.02643 0.02929 0.05582 4.32966 R6 2.51670 0.01634 -0.00934 0.03610 0.02695 2.54365 R7 2.06260 0.00266 -0.00066 0.00692 0.00626 2.06886 R8 2.81763 -0.00798 -0.00637 -0.00762 -0.01390 2.80373 R9 2.06287 0.00263 -0.00056 0.00680 0.00624 2.06912 R10 2.10022 -0.00015 -0.00137 0.00215 0.00078 2.10100 R11 2.87521 -0.00001 -0.00433 0.01320 0.00907 2.88429 R12 3.26098 -0.04845 0.00000 0.00000 0.00000 3.26098 R13 4.33366 -0.01736 0.02516 0.01875 0.04398 4.37764 R14 2.11294 0.00163 0.00022 0.00650 0.00672 2.11967 R15 2.11481 0.00046 -0.00268 0.00123 -0.00145 2.11336 R16 2.88413 0.00244 0.00031 0.00998 0.01082 2.89495 R17 2.11198 0.00181 0.00032 0.00731 0.00762 2.11960 R18 2.11504 0.00047 -0.00248 0.00141 -0.00107 2.11397 R19 2.83392 0.01447 -0.00215 0.01917 0.01641 2.85033 R20 2.11144 0.00563 0.00284 -0.00979 -0.00728 2.10416 R21 2.84677 -0.00337 0.00365 -0.01458 -0.01085 2.83592 R22 2.11516 0.00618 0.00303 -0.00519 -0.00252 2.11265 R23 2.84798 -0.00331 0.00352 -0.01424 -0.01075 2.83722 R24 2.64919 0.00039 0.00214 -0.00321 -0.00119 2.64800 R25 2.64871 0.00045 0.00214 -0.00332 -0.00123 2.64747 R26 2.30552 -0.00100 0.00029 -0.00217 -0.00188 2.30364 R27 2.30545 -0.00086 0.00027 -0.00213 -0.00186 2.30358 A1 1.98904 -0.00011 0.00587 0.01637 0.02213 2.01117 A2 1.91816 0.00083 0.00546 0.00724 0.01020 1.92837 A3 2.41641 -0.00420 -0.01624 -0.04966 -0.06524 2.35117 A4 1.96191 0.00173 0.00096 0.02024 0.02092 1.98283 A5 1.57161 0.00138 0.00651 0.01658 0.02345 1.59506 A6 1.55582 0.00116 -0.00327 -0.00724 -0.01151 1.54430 A7 1.99969 -0.00027 0.00373 0.02001 0.02381 2.02350 A8 2.08396 -0.00003 0.00135 -0.00620 -0.00553 2.07843 A9 2.19928 0.00032 -0.00427 -0.01322 -0.01817 2.18111 A10 2.00108 -0.00028 0.00380 0.01830 0.02218 2.02326 A11 2.19888 0.00028 -0.00419 -0.01242 -0.01732 2.18156 A12 2.08288 0.00002 0.00122 -0.00514 -0.00464 2.07824 A13 1.98815 0.00004 0.00535 0.01811 0.02333 2.01148 A14 1.92092 0.00091 0.00491 0.00734 0.00976 1.93068 A15 2.40564 -0.00459 -0.01515 -0.05099 -0.06534 2.34030 A16 1.96424 0.00164 0.00116 0.01925 0.02015 1.98438 A17 1.57734 0.00137 0.00610 0.01598 0.02234 1.59967 A18 1.55799 0.00135 -0.00296 -0.00716 -0.01110 1.54689 A19 1.90618 -0.00087 -0.00449 -0.01012 -0.01455 1.89163 A20 1.90935 0.00036 -0.00046 0.00086 0.00030 1.90965 A21 1.92292 0.00102 0.00127 0.01910 0.02011 1.94304 A22 1.88002 -0.00007 0.00218 -0.00385 -0.00171 1.87831 A23 1.91326 0.00087 -0.00313 -0.00334 -0.00650 1.90676 A24 1.93146 -0.00133 0.00464 -0.00335 0.00139 1.93284 A25 1.92191 0.00101 0.00150 0.02124 0.02248 1.94439 A26 1.90958 -0.00099 -0.00458 -0.01201 -0.01647 1.89310 A27 1.90499 0.00056 -0.00028 0.00322 0.00279 1.90778 A28 1.91347 0.00094 -0.00331 -0.00369 -0.00704 1.90642 A29 1.93288 -0.00148 0.00443 -0.00545 -0.00094 1.93193 A30 1.88044 -0.00007 0.00226 -0.00405 -0.00182 1.87862 A31 2.03610 -0.00801 -0.01942 -0.00726 -0.02743 2.00867 A32 1.83326 -0.00144 0.00078 -0.00047 0.00006 1.83332 A33 1.95358 0.00569 -0.00312 0.02015 0.01663 1.97021 A34 2.02688 -0.00845 -0.01881 -0.00347 -0.02300 2.00388 A35 1.83189 -0.00146 0.00106 -0.00080 0.00003 1.83192 A36 1.94164 0.00640 -0.00259 0.01965 0.01688 1.95852 A37 0.83156 -0.01651 -0.01090 -0.01365 -0.02504 0.80653 A38 0.81150 -0.01544 -0.01042 -0.00879 -0.01953 0.79197 A39 1.89893 0.00266 0.00082 0.00880 0.00854 1.90746 A40 1.92789 0.00009 -0.00092 -0.00024 -0.00194 1.92596 A41 2.32628 0.00096 0.00132 0.00536 0.00695 2.33323 A42 2.02841 -0.00109 -0.00032 -0.00444 -0.00450 2.02391 A43 1.92741 0.00008 -0.00078 -0.00027 -0.00176 1.92565 A44 2.32601 0.00099 0.00112 0.00564 0.00685 2.33286 A45 2.02903 -0.00111 -0.00035 -0.00409 -0.00436 2.02467 D1 3.09828 -0.00107 -0.00076 0.00004 -0.00082 3.09747 D2 -0.02037 -0.00184 -0.01464 -0.02595 -0.04108 -0.06145 D3 -0.96485 0.00187 0.00904 0.04638 0.05577 -0.90907 D4 2.19969 0.00110 -0.00484 0.02039 0.01551 2.21519 D5 1.00060 0.00140 -0.00404 0.00092 -0.00246 0.99814 D6 -2.11805 0.00062 -0.01793 -0.02506 -0.04273 -2.16078 D7 -1.17700 -0.00210 -0.00359 -0.04621 -0.05000 -1.22699 D8 3.05244 -0.00172 -0.00333 -0.03619 -0.03977 3.01266 D9 0.92543 -0.00095 -0.00957 -0.04486 -0.05491 0.87052 D10 1.05813 -0.00022 0.00892 -0.00266 0.00639 1.06452 D11 -0.99562 0.00016 0.00919 0.00736 0.01661 -0.97901 D12 -3.12262 0.00092 0.00294 -0.00131 0.00148 -3.12115 D13 2.62363 0.00172 0.01461 0.01194 0.02659 2.65022 D14 0.56988 0.00210 0.01487 0.02196 0.03682 0.60670 D15 -1.55713 0.00287 0.00863 0.01329 0.02168 -1.53545 D16 0.02778 -0.00320 0.01635 -0.00395 0.01116 0.03894 D17 -2.20321 -0.00129 0.01039 -0.01264 -0.00255 -2.20577 D18 2.11803 -0.00300 0.00946 -0.03266 -0.02303 2.09501 D19 -0.00122 0.00005 -0.00084 0.00072 -0.00007 -0.00129 D20 -3.11429 -0.00082 -0.01566 -0.03027 -0.04561 3.12328 D21 3.11566 0.00088 0.01453 0.02886 0.04311 -3.12441 D22 0.00260 0.00000 -0.00030 -0.00213 -0.00243 0.00017 D23 -3.09391 0.00119 0.00148 -0.00174 -0.00021 -3.09412 D24 0.96447 -0.00183 -0.00789 -0.04847 -0.05671 0.90776 D25 -0.99924 -0.00144 0.00427 -0.00258 0.00103 -0.99821 D26 0.02120 0.00201 0.01487 0.02686 0.04222 0.06342 D27 -2.20360 -0.00101 0.00550 -0.01987 -0.01429 -2.21788 D28 2.11587 -0.00062 0.01767 0.02602 0.04346 2.15933 D29 -0.91547 0.00112 0.00917 0.04519 0.05481 -0.86066 D30 1.18872 0.00228 0.00305 0.04631 0.04949 1.23822 D31 -3.04076 0.00194 0.00295 0.03637 0.03949 -3.00127 D32 3.12970 -0.00098 -0.00249 -0.00033 -0.00262 3.12708 D33 -1.04928 0.00018 -0.00861 0.00079 -0.00794 -1.05722 D34 1.00441 -0.00015 -0.00871 -0.00915 -0.01794 0.98648 D35 1.55714 -0.00301 -0.00786 -0.01443 -0.02190 1.53524 D36 -2.62185 -0.00185 -0.01398 -0.01330 -0.02722 -2.64906 D37 -0.56815 -0.00218 -0.01408 -0.02325 -0.03722 -0.60537 D38 -0.02454 0.00366 -0.01654 0.01682 0.00141 -0.02313 D39 2.20366 0.00170 -0.01131 0.02646 0.01544 2.21910 D40 -2.11534 0.00333 -0.01017 0.04552 0.03519 -2.08014 D41 -0.00686 -0.00006 0.00019 -0.00046 -0.00023 -0.00709 D42 -2.10872 -0.00006 0.00707 0.00338 0.01061 -2.09811 D43 2.10177 0.00035 0.00360 0.01403 0.01781 2.11958 D44 2.09130 0.00005 -0.00661 -0.00311 -0.00984 2.08146 D45 -0.01056 0.00005 0.00027 0.00073 0.00100 -0.00955 D46 -2.08325 0.00046 -0.00320 0.01138 0.00820 -2.07505 D47 -2.12071 -0.00031 -0.00301 -0.01199 -0.01514 -2.13585 D48 2.06061 -0.00031 0.00387 -0.00815 -0.00430 2.05632 D49 -0.01207 0.00010 0.00040 0.00251 0.00290 -0.00918 D50 -0.02938 0.00073 0.00218 -0.00289 -0.00085 -0.03024 D51 -2.18123 -0.00096 0.01833 -0.02532 -0.00782 -2.18905 D52 2.14505 0.00163 -0.01632 0.01816 0.00254 2.14760 D53 -0.00680 -0.00007 -0.00016 -0.00427 -0.00442 -0.01121 D54 -2.07587 -0.01052 -0.00382 -0.02593 -0.02852 -2.10439 D55 2.09536 -0.00709 0.01503 -0.03637 -0.02099 2.07437 D56 0.06462 0.00037 -0.00428 -0.03500 -0.03911 0.02551 D57 -3.03304 0.00150 -0.00398 -0.07311 -0.07693 -3.10997 D58 2.29025 -0.00705 -0.03116 -0.03141 -0.06288 2.22737 D59 -0.80741 -0.00591 -0.03087 -0.06952 -0.10070 -0.90811 D60 2.08655 0.01034 0.00066 0.03900 0.03855 2.12510 D61 -2.10310 0.00727 -0.01560 0.05092 0.03487 -2.06824 D62 -0.05287 -0.00027 0.00456 0.04233 0.04665 -0.00621 D63 3.04888 -0.00167 0.00681 0.06457 0.07117 3.12005 D64 -2.25848 0.00723 0.02947 0.03502 0.06475 -2.19373 D65 0.84326 0.00583 0.03172 0.05726 0.08927 0.93254 D66 0.09528 0.00071 -0.00737 -0.06520 -0.07261 0.02266 D67 -3.01398 0.00180 -0.00926 -0.08348 -0.09261 -3.10660 D68 -0.09986 -0.00078 0.00726 0.06227 0.06958 -0.03028 D69 3.00607 -0.00164 0.00706 0.09346 0.10032 3.10639 Item Value Threshold Converged? Maximum Force 0.020719 0.000450 NO RMS Force 0.002653 0.000300 NO Maximum Displacement 0.229593 0.001800 NO RMS Displacement 0.043886 0.001200 NO Predicted change in Energy=-2.992145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774010 1.418439 0.347814 2 6 0 -2.520509 0.763197 -0.103241 3 6 0 -2.527282 -0.582826 -0.104561 4 6 0 -3.786083 -1.225582 0.346610 5 1 0 -3.740949 2.529213 0.386189 6 1 0 -1.678549 1.386731 -0.420854 7 1 0 -1.691744 -1.214657 -0.423208 8 1 0 -3.763657 -2.336452 0.386152 9 6 0 -4.971153 0.868898 -0.422750 10 1 0 -4.909034 1.235270 -1.481086 11 1 0 -5.915412 1.272374 0.020273 12 6 0 -4.981036 -0.663006 -0.418360 13 1 0 -4.933787 -1.035776 -1.475193 14 1 0 -5.926884 -1.050879 0.035890 15 6 0 -4.083279 0.858422 1.944413 16 6 0 -4.089507 -0.649895 1.944840 17 1 0 -5.040617 1.334599 2.255190 18 1 0 -5.046853 -1.115027 2.286873 19 8 0 -2.267267 0.098807 3.286405 20 6 0 -2.926920 -1.042063 2.810160 21 6 0 -2.928224 1.243364 2.821781 22 8 0 -2.475865 2.311232 3.197280 23 8 0 -2.472417 -2.112687 3.175180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484606 0.000000 3 C 2.400841 1.346041 0.000000 4 C 2.644049 2.399851 1.483667 0.000000 5 H 1.111929 2.201778 3.376183 3.755275 0.000000 6 H 2.232221 1.094792 2.167844 3.443092 2.492002 7 H 3.444343 2.168211 1.094929 2.231366 4.344068 8 H 3.755100 3.375314 2.201051 1.111799 4.865718 9 C 1.526079 2.473643 2.860289 2.526490 2.219106 10 H 2.160257 2.797564 3.297429 3.264550 2.554492 11 H 2.171226 3.435095 3.864813 3.298534 2.538075 12 C 2.525143 2.861389 2.475037 1.526298 3.517866 13 H 3.269803 3.307940 2.806254 2.161531 4.194849 14 H 3.290850 3.861815 3.434544 2.170276 4.209285 15 C 1.719998 2.577635 2.949003 2.642796 2.310151 16 C 2.632116 2.941635 2.577807 1.725636 3.557754 17 H 2.291158 3.498519 3.944844 3.430897 2.570876 18 H 3.434898 3.952566 3.514318 2.316546 4.312595 19 O 3.556265 3.463415 3.468556 3.564155 4.060772 20 C 3.582565 3.451382 2.977617 2.615514 4.392299 21 C 2.620404 2.992080 3.472637 3.599734 2.871593 22 O 3.256028 3.645798 4.390942 4.727795 3.090339 23 O 4.707121 4.361315 3.619418 3.242450 5.561914 6 7 8 9 10 6 H 0.000000 7 H 2.601423 0.000000 8 H 4.342929 2.491247 0.000000 9 C 3.333075 3.885321 3.519465 0.000000 10 H 3.403390 4.179977 4.189948 1.121679 0.000000 11 H 4.261300 4.921521 4.217528 1.118342 1.807831 12 C 3.886882 3.335234 2.220286 1.531942 2.176700 13 H 4.192463 3.413138 2.554518 2.176423 2.271189 14 H 4.919238 4.263098 2.540656 2.193015 2.926382 15 C 3.414136 3.952559 3.568971 2.528219 3.543717 16 C 3.944245 3.416997 2.319517 2.947798 3.995302 17 H 4.297375 4.988734 4.312834 2.719019 3.739912 18 H 4.993601 4.314072 2.598309 3.359129 4.443018 19 O 3.968515 3.977140 4.071994 4.654231 5.567716 20 C 4.230476 3.465561 2.872522 4.275788 5.246886 21 C 3.478064 4.254492 4.409685 3.852372 4.736913 22 O 3.818549 5.114164 5.582277 4.627246 5.381926 23 O 5.080120 3.790027 3.081566 5.298927 6.231110 11 12 13 14 15 11 H 0.000000 12 C 2.193434 0.000000 13 H 2.920199 1.121644 0.000000 14 H 2.323334 1.118667 1.808270 0.000000 15 C 2.688937 2.950154 4.000632 3.269063 0.000000 16 C 3.276127 2.525809 3.543774 2.679708 1.508330 17 H 2.400831 3.337940 4.421068 3.376576 1.113473 18 H 3.404637 2.743527 3.764599 2.417746 2.222668 19 O 5.035260 4.655125 5.574085 5.027965 2.382406 20 C 4.697996 3.845311 4.731997 4.086127 2.387159 21 C 4.095434 4.283317 5.261250 4.692196 1.500703 22 O 4.796153 5.309881 6.251068 5.762613 2.502821 23 O 5.767693 4.616089 5.370665 4.787058 3.596825 16 17 18 19 20 16 C 0.000000 17 H 2.222418 0.000000 18 H 1.117965 2.449838 0.000000 19 O 2.383466 3.206565 3.193518 0.000000 20 C 1.501393 3.228657 2.184781 1.401262 0.000000 21 C 2.387893 2.188962 3.215077 1.400982 2.285457 22 O 3.597321 2.901603 4.379277 2.224024 3.405569 23 O 2.503692 4.396113 2.900368 2.223772 1.219036 21 22 23 21 C 0.000000 22 O 1.219004 0.000000 23 O 3.405250 4.423975 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 1.121219 1.324539 0.156200 2 6 0 0.965275 0.663693 1.476435 3 6 0 0.976417 -0.682262 1.466093 4 6 0 1.141311 -1.319359 0.136361 5 1 0 1.066378 2.434994 0.172556 6 1 0 0.868148 1.283486 2.373649 7 1 0 0.889551 -1.317771 2.353478 8 1 0 1.101625 -2.430449 0.134630 9 6 0 2.349811 0.783939 -0.569907 10 1 0 3.265870 1.153102 -0.038195 11 1 0 2.375479 1.191333 -1.611089 12 6 0 2.358201 -0.747892 -0.586266 13 1 0 3.283390 -1.117780 -0.071198 14 1 0 2.378619 -1.131857 -1.636775 15 6 0 -0.163989 0.761509 -0.838602 16 6 0 -0.153819 -0.746745 -0.849830 17 1 0 -0.014641 1.242066 -1.831871 18 1 0 -0.027559 -1.207571 -1.860545 19 8 0 -2.174192 -0.012153 0.179430 20 6 0 -1.446744 -1.147926 -0.200538 21 6 0 -1.468299 1.137428 -0.198628 22 8 0 -2.012330 2.201650 0.041025 23 8 0 -1.971373 -2.222134 0.037976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2805859 0.8732647 0.6578305 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 470.9552332139 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.001683 0.011272 -0.002437 Ang= -1.34 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) = -0.131629962986 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 -0.016263898 -0.025556728 0.053953288 2 6 -0.003592949 0.000679153 -0.000019846 3 6 -0.003330245 -0.000367860 0.000025547 4 6 -0.018181404 0.027173212 0.054601460 5 1 0.000484897 -0.002138478 0.000391301 6 1 0.001160439 0.000125337 0.000751069 7 1 0.001139453 -0.000046186 0.000756701 8 1 0.000300860 0.002395550 0.000889354 9 6 0.005539035 -0.002110770 -0.001343974 10 1 -0.000815658 0.000254445 0.000255048 11 1 -0.000604284 -0.000685672 0.000248519 12 6 0.005335987 0.001627951 -0.001600347 13 1 -0.000786804 -0.000266809 0.000296561 14 1 -0.000484542 0.000684741 0.000121302 15 6 0.011153546 0.026125757 -0.057476453 16 6 0.010685496 -0.028675097 -0.054405724 17 1 0.001863993 -0.000938780 0.000061341 18 1 0.004140429 0.001594513 -0.002849631 19 8 0.001250801 0.000031851 0.002541328 20 6 -0.001045744 0.002495249 0.001394351 21 6 -0.000441118 -0.002433313 0.000221049 22 8 0.001162260 0.001892341 0.000725518 23 8 0.001329451 -0.001860406 0.000462237 ------------------------------------------------------------------- Cartesian Forces: Max 0.057476453 RMS 0.015259172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042939378 RMS 0.006147555 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.03D-03 DEPred=-2.99D-03 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 5.0454D+00 1.1226D+00 Trust test= 6.78D-01 RLast= 3.74D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00796 0.00922 0.00984 0.01139 0.01397 Eigenvalues --- 0.02044 0.02084 0.02437 0.02531 0.02742 Eigenvalues --- 0.02786 0.03276 0.04178 0.04258 0.04385 Eigenvalues --- 0.04978 0.05225 0.05447 0.05889 0.06310 Eigenvalues --- 0.07536 0.08306 0.08400 0.09003 0.09294 Eigenvalues --- 0.09588 0.10847 0.13964 0.15549 0.15996 Eigenvalues --- 0.16001 0.18387 0.20359 0.21073 0.24057 Eigenvalues --- 0.24952 0.24999 0.25792 0.27812 0.30953 Eigenvalues --- 0.31013 0.31013 0.31042 0.31282 0.31368 Eigenvalues --- 0.32436 0.33558 0.33657 0.33685 0.33708 Eigenvalues --- 0.35028 0.36737 0.39988 0.43043 0.44826 Eigenvalues --- 0.49043 0.50413 0.60033 0.66688 0.96960 Eigenvalues --- 0.981341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.84747668D-03 EMin= 7.95978248D-03 Quartic linear search produced a step of -0.20295. Iteration 1 RMS(Cart)= 0.02802204 RMS(Int)= 0.00064716 Iteration 2 RMS(Cart)= 0.00074691 RMS(Int)= 0.00024929 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00024929 Iteration 1 RMS(Cart)= 0.00012431 RMS(Int)= 0.00004391 Iteration 2 RMS(Cart)= 0.00003816 RMS(Int)= 0.00004845 Iteration 3 RMS(Cart)= 0.00001369 RMS(Int)= 0.00005215 Iteration 4 RMS(Cart)= 0.00000573 RMS(Int)= 0.00005393 Iteration 5 RMS(Cart)= 0.00000261 RMS(Int)= 0.00005475 Iteration 6 RMS(Cart)= 0.00000124 RMS(Int)= 0.00005514 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00005533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80550 -0.00570 0.00282 -0.01502 -0.01243 2.79307 R2 2.10124 -0.00211 0.00007 -0.00565 -0.00558 2.09566 R3 2.88387 -0.00410 -0.00188 -0.01273 -0.01477 2.86910 R4 3.25033 -0.04278 0.00000 0.00000 0.00000 3.25033 R5 4.32966 -0.01595 -0.01133 -0.03257 -0.04428 4.28538 R6 2.54365 -0.00666 -0.00547 0.02020 0.01429 2.55794 R7 2.06886 0.00075 -0.00127 0.00623 0.00496 2.07381 R8 2.80373 -0.00503 0.00282 -0.01286 -0.01018 2.79354 R9 2.06912 0.00068 -0.00127 0.00600 0.00473 2.07384 R10 2.10100 -0.00236 -0.00016 -0.00553 -0.00569 2.09531 R11 2.88429 -0.00433 -0.00184 -0.01439 -0.01632 2.86796 R12 3.26098 -0.04294 0.00000 0.00000 0.00000 3.26098 R13 4.37764 -0.01739 -0.00893 -0.03943 -0.04921 4.32843 R14 2.11967 -0.00020 -0.00136 0.00208 0.00071 2.12038 R15 2.11336 0.00036 0.00029 -0.00034 -0.00005 2.11331 R16 2.89495 -0.00645 -0.00220 -0.01044 -0.01297 2.88198 R17 2.11960 -0.00022 -0.00155 0.00255 0.00100 2.12060 R18 2.11397 0.00022 0.00022 -0.00060 -0.00038 2.11359 R19 2.85033 0.00741 -0.00333 0.01319 0.01071 2.86104 R20 2.10416 0.00682 0.00148 -0.00710 -0.00514 2.09902 R21 2.83592 0.00196 0.00220 -0.00415 -0.00196 2.83396 R22 2.11265 0.00501 0.00051 -0.01313 -0.01207 2.10058 R23 2.83722 0.00209 0.00218 -0.00415 -0.00192 2.83530 R24 2.64800 0.00150 0.00024 -0.00224 -0.00204 2.64597 R25 2.64747 0.00146 0.00025 -0.00201 -0.00183 2.64565 R26 2.30364 0.00227 0.00038 0.00064 0.00103 2.30467 R27 2.30358 0.00231 0.00038 0.00069 0.00107 2.30465 A1 2.01117 -0.00118 -0.00449 0.00408 -0.00062 2.01055 A2 1.92837 0.00039 -0.00207 0.00649 0.00518 1.93355 A3 2.35117 0.00036 0.01324 -0.02553 -0.01264 2.33854 A4 1.98283 -0.00039 -0.00425 0.00975 0.00542 1.98825 A5 1.59506 -0.00093 -0.00476 0.00450 -0.00015 1.59491 A6 1.54430 0.00217 0.00234 0.00157 0.00400 1.54830 A7 2.02350 -0.00114 -0.00483 -0.00256 -0.00760 2.01590 A8 2.07843 0.00096 0.00112 0.00475 0.00598 2.08441 A9 2.18111 0.00019 0.00369 -0.00202 0.00177 2.18287 A10 2.02326 -0.00088 -0.00450 -0.00015 -0.00476 2.01850 A11 2.18156 0.00000 0.00351 -0.00376 -0.00017 2.18139 A12 2.07824 0.00090 0.00094 0.00402 0.00505 2.08329 A13 2.01148 -0.00087 -0.00473 0.00193 -0.00301 2.00847 A14 1.93068 0.00026 -0.00198 0.00567 0.00427 1.93495 A15 2.34030 0.00004 0.01326 -0.01915 -0.00577 2.33454 A16 1.98438 -0.00054 -0.00409 0.00926 0.00514 1.98952 A17 1.59967 -0.00139 -0.00453 -0.00556 -0.01033 1.58934 A18 1.54689 0.00294 0.00225 0.00989 0.01216 1.55905 A19 1.89163 0.00057 0.00295 0.00292 0.00577 1.89740 A20 1.90965 0.00075 -0.00006 -0.00303 -0.00297 1.90668 A21 1.94304 -0.00117 -0.00408 0.00476 0.00050 1.94354 A22 1.87831 -0.00031 0.00035 -0.00192 -0.00155 1.87676 A23 1.90676 0.00111 0.00132 0.00799 0.00944 1.91621 A24 1.93284 -0.00089 -0.00028 -0.01062 -0.01098 1.92186 A25 1.94439 -0.00141 -0.00456 0.00325 -0.00140 1.94300 A26 1.89310 0.00069 0.00334 0.00183 0.00524 1.89834 A27 1.90778 0.00075 -0.00057 -0.00093 -0.00157 1.90622 A28 1.90642 0.00112 0.00143 0.00748 0.00891 1.91533 A29 1.93193 -0.00071 0.00019 -0.00961 -0.00938 1.92255 A30 1.87862 -0.00037 0.00037 -0.00196 -0.00157 1.87705 A31 2.00867 -0.00607 0.00557 -0.02267 -0.01761 1.99107 A32 1.83332 -0.00107 -0.00001 -0.00347 -0.00372 1.82959 A33 1.97021 0.00220 -0.00338 -0.00542 -0.00874 1.96147 A34 2.00388 -0.00595 0.00467 -0.02472 -0.02064 1.98324 A35 1.83192 -0.00100 -0.00001 -0.00225 -0.00240 1.82952 A36 1.95852 0.00224 -0.00343 0.00255 -0.00099 1.95754 A37 0.80653 -0.01325 0.00508 0.01327 0.01859 0.82512 A38 0.79197 -0.01290 0.00396 0.01541 0.01988 0.81185 A39 1.90746 0.00024 -0.00173 -0.00088 -0.00264 1.90483 A40 1.92596 0.00085 0.00039 0.00361 0.00410 1.93006 A41 2.33323 -0.00007 -0.00141 0.00227 0.00082 2.33405 A42 2.02391 -0.00079 0.00091 -0.00573 -0.00485 2.01906 A43 1.92565 0.00095 0.00036 0.00468 0.00506 1.93070 A44 2.33286 -0.00014 -0.00139 0.00162 0.00024 2.33310 A45 2.02467 -0.00082 0.00089 -0.00633 -0.00544 2.01922 D1 3.09747 -0.00101 0.00017 -0.01257 -0.01262 3.08485 D2 -0.06145 -0.00025 0.00834 -0.00223 0.00608 -0.05536 D3 -0.90907 -0.00224 -0.01132 0.01101 -0.00054 -0.90961 D4 2.21519 -0.00149 -0.00315 0.02136 0.01816 2.23336 D5 0.99814 0.00194 0.00050 0.00222 0.00247 1.00060 D6 -2.16078 0.00270 0.00867 0.01257 0.02117 -2.13962 D7 -1.22699 0.00121 0.01015 -0.02111 -0.01094 -1.23794 D8 3.01266 0.00085 0.00807 -0.01879 -0.01070 3.00196 D9 0.87052 0.00223 0.01114 -0.00645 0.00485 0.87537 D10 1.06452 -0.00043 -0.00130 -0.00089 -0.00220 1.06232 D11 -0.97901 -0.00079 -0.00337 0.00143 -0.00196 -0.98097 D12 -3.12115 0.00060 -0.00030 0.01377 0.01359 -3.10756 D13 2.65022 -0.00049 -0.00540 0.00451 -0.00070 2.64952 D14 0.60670 -0.00085 -0.00747 0.00683 -0.00046 0.60624 D15 -1.53545 0.00053 -0.00440 0.01917 0.01509 -1.52035 D16 0.03894 -0.00274 -0.00226 0.02504 0.02254 0.06148 D17 -2.20577 0.00008 0.00052 0.03359 0.03387 -2.17190 D18 2.09501 0.00042 0.00467 0.02390 0.02838 2.12339 D19 -0.00129 -0.00012 0.00001 -0.00084 -0.00083 -0.00212 D20 3.12328 0.00077 0.00926 0.00717 0.01642 3.13970 D21 -3.12441 -0.00093 -0.00875 -0.01195 -0.02076 3.13801 D22 0.00017 -0.00004 0.00049 -0.00394 -0.00352 -0.00335 D23 -3.09412 0.00120 0.00004 0.01136 0.01140 -3.08273 D24 0.90776 0.00251 0.01151 -0.00897 0.00272 0.91048 D25 -0.99821 -0.00244 -0.00021 -0.01702 -0.01711 -1.01532 D26 0.06342 0.00037 -0.00857 0.00393 -0.00477 0.05865 D27 -2.21788 0.00168 0.00290 -0.01640 -0.01345 -2.23133 D28 2.15933 -0.00327 -0.00882 -0.02445 -0.03327 2.12606 D29 -0.86066 -0.00209 -0.01112 0.00662 -0.00477 -0.86543 D30 1.23822 -0.00112 -0.01004 0.01907 0.00884 1.24706 D31 -3.00127 -0.00076 -0.00801 0.01724 0.00905 -2.99222 D32 3.12708 -0.00062 0.00053 -0.00957 -0.00910 3.11799 D33 -1.05722 0.00035 0.00161 0.00288 0.00452 -1.05270 D34 0.98648 0.00071 0.00364 0.00105 0.00472 0.99120 D35 1.53524 -0.00039 0.00444 -0.00770 -0.00312 1.53212 D36 -2.64906 0.00058 0.00552 0.00475 0.01049 -2.63857 D37 -0.60537 0.00093 0.00755 0.00292 0.01070 -0.59467 D38 -0.02313 0.00274 -0.00029 -0.03356 -0.03398 -0.05712 D39 2.21910 -0.00038 -0.00313 -0.05290 -0.05605 2.16305 D40 -2.08014 -0.00084 -0.00714 -0.04335 -0.05060 -2.13075 D41 -0.00709 0.00005 0.00005 0.00055 0.00073 -0.00636 D42 -2.09811 -0.00065 -0.00215 -0.00864 -0.01077 -2.10888 D43 2.11958 -0.00046 -0.00361 -0.00509 -0.00866 2.11092 D44 2.08146 0.00075 0.00200 0.01232 0.01446 2.09592 D45 -0.00955 0.00005 -0.00020 0.00313 0.00295 -0.00660 D46 -2.07505 0.00024 -0.00166 0.00669 0.00506 -2.06999 D47 -2.13585 0.00052 0.00307 0.00853 0.01173 -2.12412 D48 2.05632 -0.00018 0.00087 -0.00066 0.00023 2.05655 D49 -0.00918 0.00001 -0.00059 0.00290 0.00234 -0.00684 D50 -0.03024 0.00042 0.00017 0.02005 0.01994 -0.01030 D51 -2.18905 0.00206 0.00159 0.03402 0.03554 -2.15351 D52 2.14760 -0.00152 -0.00052 -0.00431 -0.00499 2.14261 D53 -0.01121 0.00012 0.00090 0.00966 0.01061 -0.00060 D54 -2.10439 -0.00609 0.00579 0.00699 0.01209 -2.09230 D55 2.07437 -0.00175 0.00426 0.03333 0.03683 2.11120 D56 0.02551 0.00056 0.00794 -0.03973 -0.03184 -0.00632 D57 -3.10997 0.00235 0.01561 -0.03313 -0.01741 -3.12738 D58 2.22737 -0.00644 0.01276 -0.07428 -0.06188 2.16549 D59 -0.90811 -0.00466 0.02044 -0.06767 -0.04745 -0.95556 D60 2.12510 0.00461 -0.00782 -0.05587 -0.06258 2.06252 D61 -2.06824 0.00063 -0.00708 -0.07505 -0.08130 -2.14954 D62 -0.00621 -0.00076 -0.00947 0.02314 0.01358 0.00736 D63 3.12005 -0.00208 -0.01444 0.03652 0.02185 -3.14128 D64 -2.19373 0.00595 -0.01314 0.05388 0.04134 -2.15239 D65 0.93254 0.00463 -0.01812 0.06725 0.04961 0.98215 D66 0.02266 0.00115 0.01474 -0.04923 -0.03428 -0.01162 D67 -3.10660 0.00221 0.01880 -0.06005 -0.04095 3.13563 D68 -0.03028 -0.00109 -0.01412 0.05571 0.04149 0.01121 D69 3.10639 -0.00252 -0.02036 0.05042 0.02993 3.13632 Item Value Threshold Converged? Maximum Force 0.004516 0.000450 NO RMS Force 0.001403 0.000300 NO Maximum Displacement 0.160248 0.001800 NO RMS Displacement 0.027711 0.001200 NO Predicted change in Energy=-1.173820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.781813 1.415181 0.327037 2 6 0 -2.531087 0.770888 -0.125887 3 6 0 -2.540364 -0.582683 -0.127876 4 6 0 -3.797529 -1.214694 0.325339 5 1 0 -3.750017 2.522415 0.380429 6 1 0 -1.681279 1.396065 -0.428045 7 1 0 -1.699319 -1.217228 -0.435041 8 1 0 -3.775235 -2.322114 0.375725 9 6 0 -4.975748 0.869735 -0.435938 10 1 0 -4.931109 1.246891 -1.491764 11 1 0 -5.917012 1.262660 0.022611 12 6 0 -4.987539 -0.655292 -0.432445 13 1 0 -4.955720 -1.036990 -1.487228 14 1 0 -5.931477 -1.032297 0.034255 15 6 0 -4.044673 0.846838 1.929000 16 6 0 -4.046600 -0.667095 1.942718 17 1 0 -5.011445 1.304002 2.229202 18 1 0 -5.015394 -1.108560 2.262334 19 8 0 -2.297778 0.100974 3.371204 20 6 0 -2.922266 -1.044076 2.861896 21 6 0 -2.920470 1.237484 2.841448 22 8 0 -2.470899 2.308455 3.213273 23 8 0 -2.466264 -2.108863 3.243550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478028 0.000000 3 C 2.395746 1.353604 0.000000 4 C 2.629922 2.397919 1.478278 0.000000 5 H 1.108977 2.193169 3.370945 3.737817 0.000000 6 H 2.232209 1.097415 2.177974 3.444150 2.490376 7 H 3.441964 2.177159 1.097431 2.231741 4.342267 8 H 3.737617 3.371377 2.191835 1.108790 4.844597 9 C 1.518263 2.466225 2.852282 2.512486 2.213645 10 H 2.158063 2.802196 3.305025 3.262862 2.554808 11 H 2.162177 3.424671 3.850933 3.274314 2.531972 12 C 2.513452 2.856943 2.467123 1.517659 3.505716 13 H 3.268448 3.316703 2.808589 2.158329 4.196573 14 H 3.270615 3.852243 3.424629 2.161419 4.185043 15 C 1.719999 2.553287 2.921851 2.623494 2.300534 16 C 2.648851 2.940018 2.561881 1.725635 3.563942 17 H 2.267728 3.461623 3.901492 3.382620 2.548273 18 H 3.411211 3.925265 3.480721 2.290504 4.280972 19 O 3.632693 3.568314 3.573485 3.641089 4.113042 20 C 3.634869 3.517664 3.049175 2.688739 4.422975 21 C 2.663785 3.028928 3.503480 3.621217 2.897553 22 O 3.293448 3.676646 4.418911 4.744754 3.115595 23 O 4.759791 4.432863 3.701517 3.329829 5.594124 6 7 8 9 10 6 H 0.000000 7 H 2.613365 0.000000 8 H 4.342298 2.487477 0.000000 9 C 3.336257 3.884636 3.505413 0.000000 10 H 3.422740 4.199168 4.190627 1.122055 0.000000 11 H 4.261727 4.914084 4.190763 1.118317 1.807092 12 C 3.890943 3.335891 2.213846 1.525076 2.177990 13 H 4.214687 3.426912 2.552583 2.177432 2.284018 14 H 4.916793 4.262112 2.535667 2.179959 2.919618 15 C 3.382742 3.917875 3.539423 2.541723 3.556324 16 C 3.933433 3.386165 2.295255 2.980464 4.030058 17 H 4.261390 4.942163 4.255856 2.700525 3.722271 18 H 4.962621 4.275978 2.563202 3.346026 4.432663 19 O 4.060989 4.072261 4.126394 4.717716 5.647656 20 C 4.279959 3.520706 2.922667 4.330723 5.313975 21 C 3.500047 4.272259 4.413745 3.885957 4.776974 22 O 3.836033 5.131858 5.585261 4.654130 5.414511 23 O 5.136276 3.862026 3.159637 5.358002 6.305533 11 12 13 14 15 11 H 0.000000 12 C 2.179343 0.000000 13 H 2.914118 1.122174 0.000000 14 H 2.295032 1.118464 1.807495 0.000000 15 C 2.704234 2.953271 4.006174 3.268216 0.000000 16 C 3.302909 2.554781 3.567612 2.707095 1.513996 17 H 2.385541 3.305113 4.392631 3.335048 1.110752 18 H 3.384074 2.732775 3.750720 2.410262 2.208391 19 O 5.065713 4.719587 5.653670 5.061946 2.384934 20 C 4.727692 3.907580 4.801027 4.129290 2.388649 21 C 4.114090 4.309727 5.296499 4.700893 1.499666 22 O 4.811414 5.329965 6.281803 5.765620 2.502488 23 O 5.800800 4.688564 5.452207 4.844200 3.599387 16 17 18 19 20 16 C 0.000000 17 H 2.213193 0.000000 18 H 1.111578 2.412793 0.000000 19 O 2.385137 3.180477 3.174586 0.000000 20 C 1.500376 3.206001 2.178259 1.400185 0.000000 21 C 2.388159 2.179781 3.198124 1.400015 2.281651 22 O 3.598755 2.903739 4.365172 2.219884 3.400979 23 O 2.503662 4.376586 2.908858 2.219924 1.219579 21 22 23 21 C 0.000000 22 O 1.219569 0.000000 23 O 3.400886 4.417424 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 1.170670 1.307966 0.138957 2 6 0 1.023007 0.671141 1.464557 3 6 0 1.018184 -0.682455 1.463559 4 6 0 1.158339 -1.321927 0.138140 5 1 0 1.117481 2.415667 0.138776 6 1 0 0.926054 1.301374 2.357713 7 1 0 0.919634 -1.311983 2.357056 8 1 0 1.094541 -2.428875 0.141317 9 6 0 2.376243 0.749472 -0.595755 10 1 0 3.308066 1.121686 -0.093589 11 1 0 2.380923 1.137369 -1.644634 12 6 0 2.366246 -0.775564 -0.600601 13 1 0 3.296774 -1.162266 -0.106786 14 1 0 2.358700 -1.157544 -1.651788 15 6 0 -0.157397 0.745609 -0.798267 16 6 0 -0.180825 -0.768206 -0.798797 17 1 0 0.001240 1.196754 -1.800799 18 1 0 -0.045833 -1.215570 -1.807385 19 8 0 -2.226234 0.020529 0.140925 20 6 0 -1.503421 -1.131859 -0.190831 21 6 0 -1.467831 1.149515 -0.191127 22 8 0 -1.990886 2.225785 0.044256 23 8 0 -2.054990 -2.191158 0.056207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2916526 0.8523710 0.6449733 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 469.8739116142 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.003485 -0.003491 0.007355 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) = -0.131971596120 A.U. after 13 cycles NFock= 12 Conv=0.33D-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 -0.009505424 -0.022870713 0.059345411 2 6 0.003124145 -0.009906966 -0.002558290 3 6 0.003218953 0.009670372 -0.002075549 4 6 -0.008112802 0.018889662 0.061299276 5 1 0.000132425 0.000442708 -0.000089264 6 1 -0.000493949 -0.001431134 0.000697004 7 1 -0.000429367 0.001346466 0.000852510 8 1 0.000029571 -0.000830169 -0.000868370 9 6 0.000739030 0.000925754 -0.001722550 10 1 -0.000371533 -0.000057955 0.000394293 11 1 -0.001479931 0.000471231 0.000083887 12 6 0.000957105 -0.000544196 -0.000683611 13 1 -0.000257707 -0.000030926 0.000550814 14 1 -0.001419430 -0.000352372 0.000063199 15 6 0.006489383 0.022753883 -0.055779969 16 6 0.004871704 -0.017595882 -0.058895391 17 1 -0.000470475 0.000684722 0.002084964 18 1 0.000453431 -0.001448724 0.000252097 19 8 0.000364882 -0.000178372 0.000728556 20 6 0.001312683 -0.001618592 -0.003638448 21 6 0.000248574 0.001426686 -0.000798679 22 8 0.000625136 0.001706874 0.000203250 23 8 -0.000026403 -0.001452355 0.000554859 ------------------------------------------------------------------- Cartesian Forces: Max 0.061299276 RMS 0.015258202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047237087 RMS 0.006684980 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -3.42D-04 DEPred=-1.17D-03 R= 2.91D-01 Trust test= 2.91D-01 RLast= 2.34D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00792 0.00893 0.00984 0.01083 0.01554 Eigenvalues --- 0.02047 0.02170 0.02431 0.02524 0.02756 Eigenvalues --- 0.02987 0.03355 0.04202 0.04378 0.04666 Eigenvalues --- 0.05139 0.05212 0.05497 0.06216 0.07043 Eigenvalues --- 0.07559 0.08299 0.08429 0.09286 0.09587 Eigenvalues --- 0.10301 0.10886 0.14102 0.15512 0.15857 Eigenvalues --- 0.16000 0.18214 0.19694 0.20276 0.24093 Eigenvalues --- 0.24978 0.25005 0.25832 0.28317 0.30996 Eigenvalues --- 0.31012 0.31013 0.31111 0.31329 0.31356 Eigenvalues --- 0.32684 0.33533 0.33630 0.33685 0.33719 Eigenvalues --- 0.34784 0.36776 0.41494 0.43040 0.45018 Eigenvalues --- 0.49060 0.51714 0.60834 0.70282 0.96961 Eigenvalues --- 0.980991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.64035164D-04 EMin= 7.92244605D-03 Quartic linear search produced a step of -0.40920. Iteration 1 RMS(Cart)= 0.01952892 RMS(Int)= 0.00022302 Iteration 2 RMS(Cart)= 0.00037919 RMS(Int)= 0.00005221 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005221 Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000662 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79307 0.00179 0.00509 -0.00059 0.00455 2.79762 R2 2.09566 0.00044 0.00228 -0.00265 -0.00036 2.09530 R3 2.86910 0.00034 0.00604 -0.00713 -0.00107 2.86803 R4 3.25033 -0.04696 0.00000 0.00000 0.00000 3.25033 R5 4.28538 -0.00991 0.01812 -0.00491 0.01340 4.29878 R6 2.55794 -0.01469 -0.00585 -0.00782 -0.01360 2.54434 R7 2.07381 -0.00139 -0.00203 0.00039 -0.00163 2.07218 R8 2.79354 0.00073 0.00417 -0.00184 0.00233 2.79587 R9 2.07384 -0.00135 -0.00193 0.00033 -0.00160 2.07224 R10 2.09531 0.00079 0.00233 -0.00231 0.00002 2.09533 R11 2.86796 -0.00017 0.00668 -0.00834 -0.00167 2.86629 R12 3.26098 -0.04724 0.00000 0.00000 0.00000 3.26098 R13 4.32843 -0.01291 0.02014 -0.01470 0.00544 4.33387 R14 2.12038 -0.00041 -0.00029 -0.00063 -0.00092 2.11946 R15 2.11331 0.00145 0.00002 0.00256 0.00258 2.11589 R16 2.88198 -0.00152 0.00531 -0.00580 -0.00048 2.88150 R17 2.12060 -0.00051 -0.00041 -0.00072 -0.00113 2.11947 R18 2.11359 0.00134 0.00016 0.00217 0.00232 2.11591 R19 2.86104 0.00789 -0.00438 0.00757 0.00310 2.86414 R20 2.09902 0.00407 0.00210 -0.00875 -0.00677 2.09225 R21 2.83396 0.00075 0.00080 0.00215 0.00297 2.83692 R22 2.10058 0.00589 0.00494 -0.00681 -0.00188 2.09870 R23 2.83530 -0.00028 0.00079 0.00035 0.00112 2.83642 R24 2.64597 0.00211 0.00083 0.00258 0.00340 2.64937 R25 2.64565 0.00215 0.00075 0.00277 0.00353 2.64918 R26 2.30467 0.00143 -0.00042 0.00173 0.00131 2.30598 R27 2.30465 0.00179 -0.00044 0.00196 0.00152 2.30618 A1 2.01055 -0.00144 0.00025 -0.00498 -0.00465 2.00591 A2 1.93355 0.00158 -0.00212 -0.00164 -0.00386 1.92969 A3 2.33854 0.00147 0.00517 0.00329 0.00838 2.34691 A4 1.98825 -0.00082 -0.00222 0.00235 0.00013 1.98838 A5 1.59491 -0.00067 0.00006 -0.00967 -0.00956 1.58535 A6 1.54830 -0.00023 -0.00164 0.01429 0.01264 1.56094 A7 2.01590 0.00000 0.00311 0.00036 0.00352 2.01942 A8 2.08441 0.00080 -0.00245 0.00278 0.00034 2.08475 A9 2.18287 -0.00080 -0.00072 -0.00316 -0.00387 2.17900 A10 2.01850 -0.00065 0.00195 -0.00317 -0.00122 2.01728 A11 2.18139 -0.00040 0.00007 -0.00140 -0.00131 2.18008 A12 2.08329 0.00105 -0.00207 0.00456 0.00252 2.08581 A13 2.00847 -0.00174 0.00123 0.00116 0.00245 2.01092 A14 1.93495 0.00233 -0.00175 0.00151 -0.00028 1.93467 A15 2.33454 0.00103 0.00236 -0.00512 -0.00271 2.33183 A16 1.98952 -0.00089 -0.00210 0.00331 0.00121 1.99073 A17 1.58934 0.00049 0.00423 -0.00143 0.00285 1.59219 A18 1.55905 -0.00155 -0.00498 0.00075 -0.00429 1.55477 A19 1.89740 0.00105 -0.00236 0.00373 0.00139 1.89879 A20 1.90668 0.00097 0.00122 0.00143 0.00264 1.90932 A21 1.94354 -0.00274 -0.00021 -0.00098 -0.00114 1.94241 A22 1.87676 -0.00065 0.00063 -0.00278 -0.00216 1.87461 A23 1.91621 0.00063 -0.00386 0.00348 -0.00039 1.91581 A24 1.92186 0.00083 0.00449 -0.00484 -0.00035 1.92151 A25 1.94300 -0.00242 0.00057 -0.00070 -0.00011 1.94288 A26 1.89834 0.00046 -0.00214 0.00374 0.00160 1.89994 A27 1.90622 0.00128 0.00064 0.00064 0.00130 1.90751 A28 1.91533 0.00094 -0.00364 0.00628 0.00265 1.91798 A29 1.92255 0.00039 0.00384 -0.00712 -0.00329 1.91926 A30 1.87705 -0.00058 0.00064 -0.00279 -0.00216 1.87489 A31 1.99107 -0.00561 0.00720 0.00009 0.00734 1.99841 A32 1.82959 -0.00027 0.00152 -0.00102 0.00053 1.83013 A33 1.96147 0.00363 0.00358 0.00713 0.01074 1.97221 A34 1.98324 -0.00637 0.00845 0.00433 0.01291 1.99615 A35 1.82952 -0.00042 0.00098 -0.00013 0.00085 1.83036 A36 1.95754 0.00429 0.00040 0.00486 0.00511 1.96265 A37 0.82512 -0.01831 -0.00761 0.00106 -0.00668 0.81845 A38 0.81185 -0.01693 -0.00814 0.00552 -0.00264 0.80922 A39 1.90483 0.00171 0.00108 0.00047 0.00165 1.90648 A40 1.93006 -0.00022 -0.00168 0.00028 -0.00142 1.92864 A41 2.33405 -0.00037 -0.00034 0.00006 -0.00035 2.33370 A42 2.01906 0.00058 0.00199 -0.00044 0.00147 2.02053 A43 1.93070 -0.00079 -0.00207 0.00007 -0.00195 1.92876 A44 2.33310 0.00009 -0.00010 0.00058 0.00041 2.33351 A45 2.01922 0.00069 0.00223 -0.00046 0.00169 2.02092 D1 3.08485 -0.00139 0.00516 -0.00387 0.00127 3.08612 D2 -0.05536 -0.00014 -0.00249 0.00769 0.00518 -0.05018 D3 -0.90961 -0.00238 0.00022 -0.00661 -0.00640 -0.91601 D4 2.23336 -0.00113 -0.00743 0.00494 -0.00249 2.23087 D5 1.00060 0.00018 -0.00101 0.01645 0.01548 1.01609 D6 -2.13962 0.00143 -0.00866 0.02801 0.01940 -2.12022 D7 -1.23794 0.00124 0.00448 -0.00526 -0.00081 -1.23875 D8 3.00196 0.00089 0.00438 -0.00484 -0.00049 3.00147 D9 0.87537 0.00098 -0.00199 0.00092 -0.00110 0.87427 D10 1.06232 -0.00008 0.00090 -0.01173 -0.01084 1.05148 D11 -0.98097 -0.00044 0.00080 -0.01131 -0.01052 -0.99149 D12 -3.10756 -0.00034 -0.00556 -0.00555 -0.01113 -3.11869 D13 2.64952 -0.00090 0.00029 -0.01601 -0.01570 2.63382 D14 0.60624 -0.00126 0.00019 -0.01559 -0.01538 0.59086 D15 -1.52035 -0.00116 -0.00618 -0.00983 -0.01599 -1.53634 D16 0.06148 -0.00328 -0.00922 -0.00297 -0.01225 0.04923 D17 -2.17190 -0.00130 -0.01386 0.01442 0.00057 -2.17133 D18 2.12339 -0.00048 -0.01161 0.01169 0.00018 2.12357 D19 -0.00212 0.00041 0.00034 0.00699 0.00737 0.00525 D20 3.13970 0.00155 -0.00672 0.01895 0.01225 -3.13123 D21 3.13801 -0.00092 0.00850 -0.00530 0.00322 3.14123 D22 -0.00335 0.00022 0.00144 0.00665 0.00810 0.00475 D23 -3.08273 0.00123 -0.00466 0.00553 0.00084 -3.08188 D24 0.91048 0.00187 -0.00111 -0.00173 -0.00287 0.90760 D25 -1.01532 0.00083 0.00700 -0.00078 0.00625 -1.00907 D26 0.05865 0.00016 0.00195 -0.00571 -0.00376 0.05490 D27 -2.23133 0.00080 0.00550 -0.01297 -0.00748 -2.23881 D28 2.12606 -0.00024 0.01362 -0.01202 0.00164 2.12770 D29 -0.86543 -0.00092 0.00195 -0.00440 -0.00245 -0.86788 D30 1.24706 -0.00097 -0.00362 0.00545 0.00184 1.24890 D31 -2.99222 -0.00070 -0.00370 0.00458 0.00089 -2.99133 D32 3.11799 0.00018 0.00372 -0.01048 -0.00677 3.11121 D33 -1.05270 0.00012 -0.00185 -0.00063 -0.00248 -1.05519 D34 0.99120 0.00040 -0.00193 -0.00150 -0.00344 0.98776 D35 1.53212 0.00032 0.00128 -0.00923 -0.00798 1.52414 D36 -2.63857 0.00027 -0.00429 0.00063 -0.00369 -2.64226 D37 -0.59467 0.00054 -0.00438 -0.00025 -0.00465 -0.59931 D38 -0.05712 0.00374 0.01391 0.00625 0.02008 -0.03704 D39 2.16305 0.00237 0.02294 0.00249 0.02537 2.18842 D40 -2.13075 0.00145 0.02071 0.00582 0.02649 -2.10425 D41 -0.00636 -0.00034 -0.00030 0.00241 0.00210 -0.00426 D42 -2.10888 0.00002 0.00441 -0.00600 -0.00159 -2.11047 D43 2.11092 -0.00007 0.00354 -0.00210 0.00143 2.11235 D44 2.09592 -0.00039 -0.00592 0.00877 0.00284 2.09876 D45 -0.00660 -0.00002 -0.00121 0.00036 -0.00085 -0.00745 D46 -2.06999 -0.00012 -0.00207 0.00426 0.00217 -2.06781 D47 -2.12412 -0.00030 -0.00480 0.00456 -0.00024 -2.12436 D48 2.05655 0.00006 -0.00009 -0.00385 -0.00394 2.05261 D49 -0.00684 -0.00003 -0.00096 0.00005 -0.00091 -0.00775 D50 -0.01030 0.00010 -0.00816 -0.01178 -0.02006 -0.03036 D51 -2.15351 -0.00115 -0.01454 -0.02033 -0.03492 -2.18843 D52 2.14261 0.00103 0.00204 -0.00351 -0.00156 2.14105 D53 -0.00060 -0.00022 -0.00434 -0.01205 -0.01641 -0.01702 D54 -2.09230 -0.00787 -0.00495 0.03342 0.02855 -2.06375 D55 2.11120 -0.00616 -0.01507 0.02940 0.01431 2.12551 D56 -0.00632 0.00084 0.01303 -0.00440 0.00863 0.00230 D57 -3.12738 0.00158 0.00712 -0.01663 -0.00954 -3.13692 D58 2.16549 -0.00411 0.02532 -0.00068 0.02475 2.19024 D59 -0.95556 -0.00337 0.01942 -0.01291 0.00659 -0.94898 D60 2.06252 0.01124 0.02561 0.02246 0.04786 2.11037 D61 -2.14954 0.00931 0.03327 0.02885 0.06199 -2.08755 D62 0.00736 -0.00046 -0.00556 0.02519 0.01966 0.02702 D63 -3.14128 -0.00220 -0.00894 0.00653 -0.00236 3.13954 D64 -2.15239 0.00513 -0.01692 0.01708 0.00004 -2.15235 D65 0.98215 0.00339 -0.02030 -0.00158 -0.02198 0.96017 D66 -0.01162 0.00099 0.01403 -0.02881 -0.01483 -0.02645 D67 3.13563 0.00239 0.01676 -0.01385 0.00285 3.13848 D68 0.01121 -0.00115 -0.01698 0.02056 0.00360 0.01481 D69 3.13632 -0.00174 -0.01225 0.03038 0.01818 -3.12869 Item Value Threshold Converged? Maximum Force 0.010312 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.135941 0.001800 NO RMS Displacement 0.019686 0.001200 NO Predicted change in Energy=-5.404162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.786514 1.408845 0.334626 2 6 0 -2.533055 0.762837 -0.116154 3 6 0 -2.536130 -0.583562 -0.113065 4 6 0 -3.795384 -1.218511 0.334234 5 1 0 -3.751617 2.516165 0.379675 6 1 0 -1.683316 1.386771 -0.417937 7 1 0 -1.688451 -1.213731 -0.407723 8 1 0 -3.772000 -2.325604 0.391100 9 6 0 -4.974874 0.861263 -0.434367 10 1 0 -4.927188 1.238277 -1.489594 11 1 0 -5.922069 1.250903 0.018063 12 6 0 -4.981373 -0.663544 -0.431308 13 1 0 -4.944820 -1.047433 -1.484505 14 1 0 -5.929084 -1.040902 0.030383 15 6 0 -4.059133 0.872435 1.945942 16 6 0 -4.069865 -0.643142 1.937801 17 1 0 -5.018519 1.336779 2.245583 18 1 0 -5.030205 -1.096384 2.262942 19 8 0 -2.290391 0.094170 3.345789 20 6 0 -2.921073 -1.041263 2.817963 21 6 0 -2.919794 1.244497 2.849925 22 8 0 -2.453652 2.308211 3.224810 23 8 0 -2.462532 -2.115382 3.171613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480435 0.000000 3 C 2.394488 1.346406 0.000000 4 C 2.627371 2.392084 1.479513 0.000000 5 H 1.108785 2.192008 3.365785 3.735208 0.000000 6 H 2.233893 1.096550 2.168513 3.437163 2.487887 7 H 3.439601 2.169145 1.096584 2.233761 4.334602 8 H 3.734904 3.366119 2.194600 1.108799 4.841825 9 C 1.517694 2.464433 2.852758 2.511454 2.213080 10 H 2.158242 2.800759 3.306219 3.262382 2.551300 11 H 2.164660 3.426607 3.853185 3.274256 2.538211 12 C 2.511800 2.850990 2.467162 1.516777 3.504360 13 H 3.268671 3.311506 2.810305 2.158305 4.195013 14 H 3.268705 3.848111 3.426642 2.162532 4.185223 15 C 1.719999 2.567715 2.946010 2.653153 2.291202 16 C 2.619372 2.925285 2.561629 1.725635 3.536984 17 H 2.274816 3.476312 3.925963 3.417429 2.545114 18 H 3.397256 3.918235 3.482644 2.293385 4.269894 19 O 3.610244 3.534268 3.533183 3.613530 4.098667 20 C 3.594299 3.466176 2.991421 2.639081 4.392077 21 C 2.665510 3.029717 3.502614 3.627915 2.900207 22 O 3.307348 3.681919 4.417077 4.753256 3.134127 23 O 4.713979 4.370186 3.625051 3.260612 5.559486 6 7 8 9 10 6 H 0.000000 7 H 2.600528 0.000000 8 H 4.335766 2.493101 0.000000 9 C 3.333284 3.886758 3.504914 0.000000 10 H 3.419533 4.203832 4.191982 1.121570 0.000000 11 H 4.263283 4.917238 4.189672 1.119683 1.806371 12 C 3.883446 3.338652 2.213906 1.524824 2.177115 13 H 4.207176 3.433810 2.554823 2.178719 2.285784 14 H 4.911327 4.266705 2.536451 2.178243 2.916982 15 C 3.390718 3.938522 3.567552 2.550407 3.562340 16 C 3.919906 3.390897 2.304709 2.951179 4.002722 17 H 4.268538 4.963314 4.290218 2.722160 3.737592 18 H 4.955284 4.279432 2.568629 3.333305 4.420722 19 O 4.025542 4.020173 4.096420 4.699410 5.625176 20 C 4.230655 3.457478 2.874591 4.291312 5.270280 21 C 3.496861 4.262788 4.417883 3.893172 4.781327 22 O 3.835632 5.117119 5.589293 4.673307 5.430354 23 O 5.075147 3.771447 3.080609 5.308048 6.248873 11 12 13 14 15 11 H 0.000000 12 C 2.179896 0.000000 13 H 2.914631 1.121575 0.000000 14 H 2.291849 1.119694 1.806573 0.000000 15 C 2.707487 2.976756 4.029677 3.290432 0.000000 16 C 3.271614 2.538492 3.555443 2.693167 1.515637 17 H 2.405333 3.341919 4.427579 3.374850 1.107169 18 H 3.368184 2.729234 3.748739 2.407359 2.218044 19 O 5.059731 4.699146 5.628587 5.051771 2.386150 20 C 4.701004 3.865912 4.754663 4.101065 2.391201 21 C 4.127122 4.319400 5.304805 4.714731 1.501235 22 O 4.840563 5.346766 6.296342 5.787880 2.504900 23 O 5.765860 4.629626 5.383465 4.799876 3.602562 16 17 18 19 20 16 C 0.000000 17 H 2.216927 0.000000 18 H 1.110585 2.433254 0.000000 19 O 2.385914 3.193307 3.177508 0.000000 20 C 1.500969 3.222109 2.181634 1.401987 0.000000 21 C 2.391195 2.185953 3.205949 1.401885 2.285984 22 O 3.602641 2.912234 4.376653 2.223346 3.406315 23 O 2.504656 4.394089 2.908090 2.223081 1.220270 21 22 23 21 C 0.000000 22 O 1.220375 0.000000 23 O 3.406077 4.423922 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 1.134038 1.322834 0.151639 2 6 0 0.986402 0.666664 1.470477 3 6 0 1.001341 -0.679600 1.457864 4 6 0 1.170214 -1.304175 0.127320 5 1 0 1.064725 2.429302 0.169758 6 1 0 0.870028 1.283579 2.369530 7 1 0 0.894722 -1.316707 2.343993 8 1 0 1.122322 -2.411881 0.115912 9 6 0 2.358820 0.794622 -0.572443 10 1 0 3.277412 1.179565 -0.056762 11 1 0 2.371525 1.191050 -1.619521 12 6 0 2.377477 -0.729995 -0.589232 13 1 0 3.308445 -1.105777 -0.089215 14 1 0 2.391427 -1.100562 -1.645735 15 6 0 -0.180022 0.776519 -0.814376 16 6 0 -0.149566 -0.738732 -0.829900 17 1 0 -0.026041 1.249010 -1.803752 18 1 0 -0.006851 -1.183937 -1.837285 19 8 0 -2.212129 -0.032482 0.139444 20 6 0 -1.444729 -1.156592 -0.196771 21 6 0 -1.501632 1.128683 -0.195479 22 8 0 -2.057912 2.184130 0.061230 23 8 0 -1.952681 -2.238523 0.049136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2887176 0.8612794 0.6501755 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 470.4040830421 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.004741 0.002360 -0.011592 Ang= -1.46 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) = -0.132298367141 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 -0.008903507 -0.018326239 0.058607269 2 6 0.002160155 -0.000437233 -0.000630128 3 6 0.001886807 0.000628832 -0.001481885 4 6 -0.011543715 0.023005825 0.059253484 5 1 0.000096556 0.001004546 -0.000806173 6 1 -0.000122999 -0.000337722 0.000542191 7 1 -0.000201780 0.000400516 0.000345708 8 1 0.000143758 -0.000353813 0.000007936 9 6 -0.000153207 0.000892002 -0.000803003 10 1 -0.000153837 0.000129002 0.000148806 11 1 -0.000626883 0.000209123 -0.000026290 12 6 -0.000599751 -0.001196595 -0.001967330 13 1 -0.000257521 0.000109836 0.000089468 14 1 -0.000764554 -0.000411001 -0.000116891 15 6 0.009873810 0.015674071 -0.060322015 16 6 0.010745161 -0.022255850 -0.055197306 17 1 -0.001534616 0.001352214 0.002355913 18 1 0.000128917 -0.000541626 0.000274935 19 8 -0.000087020 0.000341088 -0.000570938 20 6 -0.000884634 0.000241003 0.002533561 21 6 0.001227853 0.000254887 -0.001751619 22 8 -0.000695675 -0.000696536 0.000066780 23 8 0.000266682 0.000313670 -0.000552471 ------------------------------------------------------------------- Cartesian Forces: Max 0.060322015 RMS 0.015088740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045085865 RMS 0.006312240 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.27D-04 DEPred=-5.40D-04 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D+00 3.9183D-01 Trust test= 6.05D-01 RLast= 1.31D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00810 0.00851 0.00988 0.01086 0.01914 Eigenvalues --- 0.02041 0.02278 0.02428 0.02734 0.02915 Eigenvalues --- 0.03238 0.03690 0.04347 0.04560 0.05135 Eigenvalues --- 0.05189 0.05436 0.05532 0.06679 0.07162 Eigenvalues --- 0.07564 0.08297 0.08610 0.09236 0.09534 Eigenvalues --- 0.10172 0.10885 0.13232 0.15536 0.15736 Eigenvalues --- 0.16000 0.19097 0.19392 0.20339 0.24111 Eigenvalues --- 0.24991 0.25002 0.26346 0.28413 0.30911 Eigenvalues --- 0.31013 0.31013 0.31117 0.31262 0.31573 Eigenvalues --- 0.32721 0.33571 0.33602 0.33685 0.33721 Eigenvalues --- 0.34895 0.36687 0.41269 0.43045 0.44635 Eigenvalues --- 0.49119 0.52091 0.62851 0.67459 0.96972 Eigenvalues --- 0.983251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.84792783D-04 EMin= 8.09743266D-03 Quartic linear search produced a step of -0.28457. Iteration 1 RMS(Cart)= 0.01601193 RMS(Int)= 0.00014709 Iteration 2 RMS(Cart)= 0.00024237 RMS(Int)= 0.00003790 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003790 Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000831 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000927 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00001025 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001080 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79762 -0.00063 -0.00129 0.00284 0.00154 2.79916 R2 2.09530 0.00097 0.00010 0.00003 0.00013 2.09543 R3 2.86803 0.00055 0.00031 -0.00253 -0.00223 2.86579 R4 3.25033 -0.04509 0.00000 0.00000 0.00000 3.25033 R5 4.29878 -0.01369 -0.00381 0.01501 0.01107 4.30985 R6 2.54434 -0.00517 0.00387 -0.00995 -0.00612 2.53822 R7 2.07218 -0.00044 0.00046 -0.00096 -0.00049 2.07169 R8 2.79587 0.00047 -0.00066 0.00360 0.00290 2.79878 R9 2.07224 -0.00048 0.00046 -0.00102 -0.00057 2.07168 R10 2.09533 0.00036 -0.00001 -0.00045 -0.00046 2.09487 R11 2.86629 0.00138 0.00047 -0.00203 -0.00155 2.86475 R12 3.26098 -0.04505 0.00000 0.00000 0.00000 3.26097 R13 4.33387 -0.01326 -0.00155 0.00958 0.00805 4.34192 R14 2.11946 -0.00010 0.00026 -0.00069 -0.00043 2.11903 R15 2.11589 0.00059 -0.00073 0.00324 0.00250 2.11840 R16 2.88150 -0.00059 0.00014 0.00016 0.00030 2.88180 R17 2.11947 -0.00013 0.00032 -0.00086 -0.00054 2.11893 R18 2.11591 0.00074 -0.00066 0.00316 0.00250 2.11841 R19 2.86414 0.00562 -0.00088 0.00652 0.00565 2.86979 R20 2.09225 0.00926 0.00193 -0.00388 -0.00191 2.09034 R21 2.83692 -0.00090 -0.00084 0.00127 0.00039 2.83731 R22 2.09870 0.00640 0.00053 -0.00776 -0.00720 2.09150 R23 2.83642 0.00031 -0.00032 0.00150 0.00121 2.83763 R24 2.64937 0.00003 -0.00097 0.00278 0.00186 2.65123 R25 2.64918 -0.00024 -0.00101 0.00245 0.00145 2.65062 R26 2.30598 -0.00034 -0.00037 0.00129 0.00092 2.30690 R27 2.30618 -0.00085 -0.00043 0.00128 0.00085 2.30702 A1 2.00591 -0.00178 0.00132 -0.00028 0.00101 2.00692 A2 1.92969 0.00244 0.00110 -0.00028 0.00081 1.93050 A3 2.34691 0.00056 -0.00238 -0.00322 -0.00547 2.34144 A4 1.98838 -0.00084 -0.00004 0.00287 0.00285 1.99123 A5 1.58535 0.00079 0.00272 0.00021 0.00289 1.58824 A6 1.56094 -0.00149 -0.00360 0.00168 -0.00197 1.55898 A7 2.01942 -0.00141 -0.00100 -0.00030 -0.00129 2.01813 A8 2.08475 0.00082 -0.00010 0.00294 0.00283 2.08757 A9 2.17900 0.00059 0.00110 -0.00268 -0.00160 2.17741 A10 2.01728 -0.00052 0.00035 0.00134 0.00168 2.01896 A11 2.18008 0.00010 0.00037 -0.00350 -0.00313 2.17695 A12 2.08581 0.00041 -0.00072 0.00212 0.00141 2.08722 A13 2.01092 -0.00142 -0.00070 -0.00314 -0.00384 2.00708 A14 1.93467 0.00148 0.00008 -0.00208 -0.00199 1.93268 A15 2.33183 0.00076 0.00077 0.00246 0.00310 2.33493 A16 1.99073 -0.00072 -0.00034 0.00092 0.00057 1.99129 A17 1.59219 -0.00050 -0.00081 -0.00608 -0.00686 1.58534 A18 1.55477 0.00040 0.00122 0.01040 0.01163 1.56640 A19 1.89879 0.00025 -0.00039 0.00296 0.00258 1.90137 A20 1.90932 0.00089 -0.00075 0.00124 0.00047 1.90979 A21 1.94241 -0.00173 0.00032 -0.00075 -0.00045 1.94195 A22 1.87461 -0.00040 0.00061 -0.00310 -0.00248 1.87213 A23 1.91581 0.00106 0.00011 0.00374 0.00384 1.91965 A24 1.92151 -0.00002 0.00010 -0.00409 -0.00397 1.91754 A25 1.94288 -0.00210 0.00003 -0.00040 -0.00037 1.94252 A26 1.89994 0.00093 -0.00045 0.00170 0.00122 1.90116 A27 1.90751 0.00057 -0.00037 0.00254 0.00219 1.90970 A28 1.91798 0.00063 -0.00075 0.00185 0.00111 1.91909 A29 1.91926 0.00054 0.00094 -0.00228 -0.00136 1.91790 A30 1.87489 -0.00051 0.00061 -0.00347 -0.00285 1.87204 A31 1.99841 -0.00639 -0.00209 0.00764 0.00550 2.00390 A32 1.83013 -0.00065 -0.00015 0.00066 0.00045 1.83058 A33 1.97221 0.00308 -0.00306 0.00616 0.00312 1.97533 A34 1.99615 -0.00565 -0.00367 0.00565 0.00193 1.99808 A35 1.83036 -0.00085 -0.00024 -0.00086 -0.00110 1.82926 A36 1.96265 0.00290 -0.00145 0.00790 0.00654 1.96919 A37 0.81845 -0.01514 0.00190 -0.00706 -0.00509 0.81335 A38 0.80922 -0.01564 0.00075 -0.00525 -0.00454 0.80468 A39 1.90648 0.00099 -0.00047 0.00134 0.00087 1.90735 A40 1.92864 0.00005 0.00041 -0.00021 0.00012 1.92876 A41 2.33370 0.00005 0.00010 0.00015 0.00014 2.33383 A42 2.02053 -0.00011 -0.00042 0.00059 0.00006 2.02059 A43 1.92876 0.00051 0.00055 -0.00103 -0.00057 1.92819 A44 2.33351 -0.00037 -0.00012 0.00041 0.00032 2.33383 A45 2.02092 -0.00015 -0.00048 0.00060 0.00015 2.02107 D1 3.08612 -0.00085 -0.00036 -0.00278 -0.00312 3.08300 D2 -0.05018 -0.00026 -0.00148 0.00560 0.00415 -0.04603 D3 -0.91601 -0.00135 0.00182 0.00079 0.00261 -0.91341 D4 2.23087 -0.00076 0.00071 0.00917 0.00987 2.24074 D5 1.01609 -0.00039 -0.00441 0.00066 -0.00376 1.01232 D6 -2.12022 0.00020 -0.00552 0.00904 0.00350 -2.11672 D7 -1.23875 0.00089 0.00023 -0.00446 -0.00420 -1.24294 D8 3.00147 0.00072 0.00014 -0.00313 -0.00296 2.99851 D9 0.87427 0.00127 0.00031 0.00167 0.00202 0.87629 D10 1.05148 -0.00012 0.00309 -0.00257 0.00052 1.05200 D11 -0.99149 -0.00029 0.00299 -0.00123 0.00176 -0.98973 D12 -3.11869 0.00026 0.00317 0.00357 0.00674 -3.11195 D13 2.63382 0.00008 0.00447 -0.00160 0.00280 2.63662 D14 0.59086 -0.00008 0.00438 -0.00027 0.00404 0.59490 D15 -1.53634 0.00047 0.00455 0.00453 0.00901 -1.52733 D16 0.04923 -0.00349 0.00349 -0.01488 -0.01139 0.03785 D17 -2.17133 -0.00206 -0.00016 -0.01224 -0.01241 -2.18373 D18 2.12357 -0.00119 -0.00005 -0.01513 -0.01522 2.10835 D19 0.00525 -0.00067 -0.00210 -0.00382 -0.00595 -0.00069 D20 -3.13123 0.00035 -0.00349 0.00415 0.00065 -3.13058 D21 3.14123 -0.00129 -0.00092 -0.01269 -0.01362 3.12762 D22 0.00475 -0.00028 -0.00231 -0.00472 -0.00702 -0.00227 D23 -3.08188 0.00118 -0.00024 0.00004 -0.00014 -3.08202 D24 0.90760 0.00211 0.00082 0.00362 0.00448 0.91208 D25 -1.00907 -0.00079 -0.00178 -0.01216 -0.01393 -1.02300 D26 0.05490 0.00022 0.00107 -0.00748 -0.00638 0.04851 D27 -2.23881 0.00114 0.00213 -0.00390 -0.00177 -2.24058 D28 2.12770 -0.00175 -0.00047 -0.01968 -0.02018 2.10753 D29 -0.86788 -0.00124 0.00070 0.00017 0.00088 -0.86700 D30 1.24890 -0.00118 -0.00052 0.00335 0.00284 1.25175 D31 -2.99133 -0.00094 -0.00025 0.00158 0.00135 -2.98999 D32 3.11121 0.00005 0.00193 0.00577 0.00770 3.11891 D33 -1.05519 0.00011 0.00071 0.00895 0.00966 -1.04552 D34 0.98776 0.00035 0.00098 0.00718 0.00817 0.99593 D35 1.52414 0.00041 0.00227 0.00780 0.01002 1.53416 D36 -2.64226 0.00047 0.00105 0.01098 0.01198 -2.63028 D37 -0.59931 0.00071 0.00132 0.00921 0.01048 -0.58883 D38 -0.03704 0.00340 -0.00571 0.01436 0.00876 -0.02828 D39 2.18842 0.00114 -0.00722 0.00387 -0.00328 2.18514 D40 -2.10425 0.00042 -0.00754 0.00501 -0.00251 -2.10677 D41 -0.00426 0.00034 -0.00060 -0.00130 -0.00194 -0.00619 D42 -2.11047 0.00013 0.00045 -0.00441 -0.00398 -2.11445 D43 2.11235 0.00005 -0.00041 0.00009 -0.00034 2.11201 D44 2.09876 0.00024 -0.00081 0.00440 0.00357 2.10233 D45 -0.00745 0.00003 0.00024 0.00130 0.00153 -0.00592 D46 -2.06781 -0.00006 -0.00062 0.00580 0.00517 -2.06264 D47 -2.12436 0.00038 0.00007 0.00042 0.00046 -2.12390 D48 2.05261 0.00017 0.00112 -0.00269 -0.00158 2.05103 D49 -0.00775 0.00008 0.00026 0.00181 0.00206 -0.00569 D50 -0.03036 0.00060 0.00571 0.01234 0.01815 -0.01221 D51 -2.18843 0.00107 0.00994 -0.00050 0.00948 -2.17895 D52 2.14105 -0.00002 0.00044 0.02548 0.02598 2.16703 D53 -0.01702 0.00045 0.00467 0.01264 0.01731 0.00029 D54 -2.06375 -0.01071 -0.00813 -0.02745 -0.03565 -2.09940 D55 2.12551 -0.00741 -0.00407 -0.03883 -0.04287 2.08264 D56 0.00230 0.00056 -0.00245 -0.02018 -0.02261 -0.02031 D57 -3.13692 0.00248 0.00272 -0.01142 -0.00866 3.13760 D58 2.19024 -0.00598 -0.00704 -0.00627 -0.01340 2.17684 D59 -0.94898 -0.00406 -0.00187 0.00249 0.00055 -0.94843 D60 2.11037 0.00645 -0.01362 -0.01013 -0.02372 2.08665 D61 -2.08755 0.00338 -0.01764 -0.00118 -0.01879 -2.10633 D62 0.02702 -0.00135 -0.00559 -0.00162 -0.00721 0.01981 D63 3.13954 -0.00164 0.00067 0.02257 0.02324 -3.12041 D64 -2.15235 0.00449 -0.00001 -0.01288 -0.01288 -2.16522 D65 0.96017 0.00421 0.00625 0.01131 0.01757 0.97774 D66 -0.02645 0.00172 0.00422 -0.01121 -0.00697 -0.03342 D67 3.13848 0.00195 -0.00081 -0.03062 -0.03141 3.10707 D68 0.01481 -0.00143 -0.00102 0.01984 0.01880 0.03361 D69 -3.12869 -0.00297 -0.00517 0.01280 0.00760 -3.12109 Item Value Threshold Converged? Maximum Force 0.002337 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.116126 0.001800 NO RMS Displacement 0.016113 0.001200 NO Predicted change in Energy=-2.622999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.786056 1.411229 0.340572 2 6 0 -2.530293 0.763438 -0.103871 3 6 0 -2.538411 -0.579705 -0.105516 4 6 0 -3.800947 -1.214379 0.337993 5 1 0 -3.748795 2.518188 0.393556 6 1 0 -1.673087 1.383600 -0.391008 7 1 0 -1.689148 -1.209059 -0.396211 8 1 0 -3.776041 -2.321486 0.388921 9 6 0 -4.970463 0.868211 -0.435395 10 1 0 -4.920896 1.249078 -1.488911 11 1 0 -5.920773 1.256946 0.014555 12 6 0 -4.981492 -0.656727 -0.432376 13 1 0 -4.943691 -1.041783 -1.484796 14 1 0 -5.934620 -1.030281 0.024441 15 6 0 -4.076176 0.854690 1.941978 16 6 0 -4.078334 -0.663917 1.949780 17 1 0 -5.030422 1.321882 2.249771 18 1 0 -5.033110 -1.119546 2.274988 19 8 0 -2.289663 0.101350 3.333410 20 6 0 -2.921919 -1.044858 2.828651 21 6 0 -2.918948 1.243224 2.816155 22 8 0 -2.445972 2.313810 3.163359 23 8 0 -2.441782 -2.112209 3.175751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481250 0.000000 3 C 2.391533 1.343168 0.000000 4 C 2.625652 2.391979 1.481050 0.000000 5 H 1.108853 2.193474 3.363190 3.733346 0.000000 6 H 2.236205 1.096290 2.164453 3.436383 2.492267 7 H 3.435954 2.164193 1.096284 2.235795 4.331080 8 H 3.733041 3.363255 2.193171 1.108557 4.839753 9 C 1.516513 2.464815 2.849589 2.510594 2.214058 10 H 2.158973 2.805203 3.306730 3.265040 2.555023 11 H 2.164973 3.428254 3.850724 3.271960 2.540051 12 C 2.510569 2.851869 2.466053 1.515959 3.504539 13 H 3.269458 3.315157 2.810926 2.158290 4.198735 14 H 3.267604 3.850108 3.428432 2.164433 4.183983 15 C 1.720001 2.565848 2.935036 2.632407 2.296087 16 C 2.642198 2.941301 2.569571 1.725633 3.557559 17 H 2.280673 3.478812 3.920909 3.405749 2.553282 18 H 3.420808 3.933025 3.490236 2.297644 4.292128 19 O 3.593334 3.508726 3.514530 3.603838 4.075895 20 C 3.601338 3.467418 2.995460 2.646660 4.394168 21 C 2.628424 2.984593 3.464684 3.599864 2.860624 22 O 3.252477 3.617396 4.366522 4.718768 3.067724 23 O 4.718043 4.362694 3.622791 3.272048 5.557830 6 7 8 9 10 6 H 0.000000 7 H 2.592714 0.000000 8 H 4.331093 2.491797 0.000000 9 C 3.337707 3.883763 3.504327 0.000000 10 H 3.430999 4.204834 4.193551 1.121344 0.000000 11 H 4.268883 4.914932 4.188699 1.121008 1.805610 12 C 3.887183 3.338549 2.213382 1.524981 2.179915 13 H 4.216125 3.435848 2.551835 2.179458 2.290978 14 H 4.915291 4.270005 2.541558 2.178376 2.917764 15 C 3.390782 3.927351 3.548261 2.540045 3.555291 16 C 3.931517 3.392501 2.296779 2.971930 4.024184 17 H 4.271911 4.956914 4.279061 2.723880 3.740994 18 H 4.966188 4.280817 2.565566 3.361737 4.448585 19 O 3.986931 3.998482 4.092611 4.688139 5.612080 20 C 4.221752 3.456360 2.882982 4.302367 5.281988 21 C 3.443511 4.224381 4.396957 3.862890 4.747781 22 O 3.754486 5.064971 5.563502 4.627509 5.376106 23 O 5.053052 3.760458 3.096847 5.321419 6.261256 11 12 13 14 15 11 H 0.000000 12 C 2.178105 0.000000 13 H 2.913228 1.121288 0.000000 14 H 2.287290 1.121017 1.805512 0.000000 15 C 2.698019 2.956608 4.011480 3.268620 0.000000 16 C 3.290804 2.547628 3.562013 2.699435 1.518629 17 H 2.406892 3.333346 4.420568 3.361895 1.106161 18 H 3.397825 2.747123 3.761652 2.426036 2.219059 19 O 5.053232 4.690604 5.618338 5.051294 2.386468 20 C 4.712808 3.876440 4.763759 4.115845 2.393069 21 C 4.106105 4.291486 5.274374 4.696464 1.501440 22 O 4.806887 5.308696 6.253315 5.762501 2.505667 23 O 5.783402 4.646195 5.396856 4.827135 3.604987 16 17 18 19 20 16 C 0.000000 17 H 2.222581 0.000000 18 H 1.106776 2.441560 0.000000 19 O 2.387344 3.189942 3.183919 0.000000 20 C 1.501608 3.222165 2.183861 1.402969 0.000000 21 C 2.394153 2.187533 3.216399 1.402650 2.288118 22 O 3.606139 2.915123 4.389808 2.224484 3.408695 23 O 2.505764 4.399032 2.917487 2.224375 1.220757 21 22 23 21 C 0.000000 22 O 1.220824 0.000000 23 O 3.408215 4.426039 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 1.143320 1.309339 0.143433 2 6 0 0.970694 0.664448 1.465710 3 6 0 0.972269 -0.678713 1.461697 4 6 0 1.145390 -1.316302 0.136171 5 1 0 1.082152 2.416480 0.150685 6 1 0 0.841177 1.286610 2.359015 7 1 0 0.846205 -1.306089 2.351834 8 1 0 1.085769 -2.423254 0.137426 9 6 0 2.369274 0.761765 -0.561558 10 1 0 3.287728 1.141161 -0.042024 11 1 0 2.398287 1.148479 -1.613351 12 6 0 2.367522 -0.763192 -0.569940 13 1 0 3.288285 -1.149747 -0.059980 14 1 0 2.389662 -1.138760 -1.625940 15 6 0 -0.155680 0.754425 -0.837930 16 6 0 -0.165691 -0.764169 -0.840571 17 1 0 0.002137 1.219367 -1.829148 18 1 0 -0.025617 -1.222017 -1.838423 19 8 0 -2.206178 0.008304 0.128505 20 6 0 -1.473247 -1.140471 -0.205339 21 6 0 -1.457377 1.147589 -0.201275 22 8 0 -1.977986 2.220047 0.061804 23 8 0 -2.002665 -2.205919 0.068131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2871547 0.8676756 0.6538861 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 470.7839356802 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.003441 0.002111 0.008801 Ang= 1.11 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) = -0.132380584819 A.U. after 12 cycles NFock= 11 Conv=0.73D-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 -0.011074130 -0.021157294 0.057360149 2 6 0.001540188 0.003683558 -0.000211041 3 6 0.001392283 -0.003714138 -0.000207124 4 6 -0.010256813 0.019481454 0.059206159 5 1 0.000051546 0.000689120 -0.000380597 6 1 -0.000258179 0.000165406 0.000126757 7 1 -0.000213454 -0.000196380 0.000227196 8 1 0.000059894 -0.000890850 -0.000598097 9 6 -0.001697245 0.001214322 -0.001602345 10 1 -0.000023959 -0.000180406 -0.000012202 11 1 0.000014394 0.000241001 -0.000243553 12 6 -0.001599634 -0.000950970 -0.001157116 13 1 0.000007725 0.000118512 -0.000058902 14 1 0.000019452 -0.000206634 -0.000195656 15 6 0.014148751 0.017725093 -0.057786667 16 6 0.012585956 -0.015186855 -0.058371620 17 1 -0.001858328 0.001082450 0.002101670 18 1 -0.001419872 -0.001513337 0.000639818 19 8 -0.000399658 -0.000164913 -0.001288765 20 6 0.001081696 0.000482719 0.000137760 21 6 -0.000457411 -0.000677921 0.002863053 22 8 -0.000566567 -0.001605419 -0.000594225 23 8 -0.001076632 0.001561481 0.000045345 ------------------------------------------------------------------- Cartesian Forces: Max 0.059206159 RMS 0.015026071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044188057 RMS 0.006173042 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -8.22D-05 DEPred=-2.62D-04 R= 3.13D-01 Trust test= 3.13D-01 RLast= 1.10D-01 DXMaxT set to 3.00D+00 ITU= 0 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00807 0.00887 0.00995 0.01149 0.01976 Eigenvalues --- 0.02048 0.02313 0.02425 0.02734 0.02914 Eigenvalues --- 0.03280 0.03807 0.04350 0.04895 0.05071 Eigenvalues --- 0.05193 0.05474 0.05857 0.07041 0.07408 Eigenvalues --- 0.08206 0.08375 0.08574 0.09158 0.09552 Eigenvalues --- 0.10330 0.11203 0.12694 0.15558 0.15708 Eigenvalues --- 0.15999 0.18955 0.19932 0.20366 0.24187 Eigenvalues --- 0.25003 0.25026 0.26731 0.28427 0.30734 Eigenvalues --- 0.31013 0.31013 0.31189 0.31248 0.31897 Eigenvalues --- 0.32841 0.33575 0.33684 0.33697 0.33920 Eigenvalues --- 0.34598 0.36649 0.42982 0.43095 0.45887 Eigenvalues --- 0.49091 0.52344 0.64822 0.73342 0.96983 Eigenvalues --- 1.019081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.93030961D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.60657 0.39343 Iteration 1 RMS(Cart)= 0.00806373 RMS(Int)= 0.00004330 Iteration 2 RMS(Cart)= 0.00005026 RMS(Int)= 0.00001746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001746 Iteration 1 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79916 -0.00067 -0.00061 0.00204 0.00144 2.80060 R2 2.09543 0.00067 -0.00005 0.00144 0.00139 2.09682 R3 2.86579 0.00163 0.00088 0.00234 0.00323 2.86902 R4 3.25033 -0.04363 0.00000 0.00000 -0.00001 3.25033 R5 4.30985 -0.01389 -0.00435 0.00415 -0.00013 4.30971 R6 2.53822 -0.00060 0.00241 0.00161 0.00405 2.54227 R7 2.07169 -0.00014 0.00019 -0.00093 -0.00074 2.07095 R8 2.79878 -0.00110 -0.00114 0.00219 0.00106 2.79984 R9 2.07168 -0.00011 0.00022 -0.00091 -0.00068 2.07099 R10 2.09487 0.00086 0.00018 0.00128 0.00146 2.09633 R11 2.86475 0.00147 0.00061 0.00273 0.00334 2.86809 R12 3.26097 -0.04419 0.00000 0.00000 0.00000 3.26098 R13 4.34192 -0.01566 -0.00317 0.00345 0.00033 4.34225 R14 2.11903 -0.00005 0.00017 -0.00052 -0.00035 2.11868 R15 2.11840 -0.00003 -0.00099 0.00003 -0.00095 2.11745 R16 2.88180 -0.00040 -0.00012 0.00277 0.00267 2.88446 R17 2.11893 0.00001 0.00021 -0.00052 -0.00030 2.11863 R18 2.11841 -0.00003 -0.00098 0.00014 -0.00085 2.11757 R19 2.86979 0.00324 -0.00222 -0.00307 -0.00532 2.86447 R20 2.09034 0.00974 0.00075 0.00434 0.00506 2.09540 R21 2.83731 -0.00028 -0.00015 0.00015 0.00000 2.83731 R22 2.09150 0.01068 0.00283 0.00342 0.00621 2.09772 R23 2.83763 -0.00065 -0.00047 0.00020 -0.00027 2.83735 R24 2.65123 -0.00134 -0.00073 -0.00167 -0.00242 2.64881 R25 2.65062 -0.00119 -0.00057 -0.00158 -0.00216 2.64846 R26 2.30690 -0.00178 -0.00036 -0.00074 -0.00111 2.30579 R27 2.30702 -0.00180 -0.00033 -0.00086 -0.00119 2.30583 A1 2.00692 -0.00148 -0.00040 -0.00112 -0.00151 2.00541 A2 1.93050 0.00184 -0.00032 0.00057 0.00025 1.93074 A3 2.34144 0.00040 0.00215 0.00146 0.00358 2.34502 A4 1.99123 -0.00085 -0.00112 -0.00315 -0.00428 1.98695 A5 1.58824 0.00010 -0.00114 0.00183 0.00071 1.58895 A6 1.55898 -0.00017 0.00077 -0.00003 0.00076 1.55974 A7 2.01813 -0.00108 0.00051 -0.00150 -0.00099 2.01714 A8 2.08757 0.00023 -0.00111 -0.00019 -0.00130 2.08627 A9 2.17741 0.00084 0.00063 0.00168 0.00231 2.17972 A10 2.01896 -0.00138 -0.00066 -0.00096 -0.00161 2.01735 A11 2.17695 0.00101 0.00123 0.00143 0.00266 2.17961 A12 2.08722 0.00036 -0.00055 -0.00049 -0.00104 2.08618 A13 2.00708 -0.00162 0.00151 -0.00200 -0.00049 2.00659 A14 1.93268 0.00214 0.00078 -0.00020 0.00057 1.93325 A15 2.33493 0.00034 -0.00122 0.00390 0.00270 2.33764 A16 1.99129 -0.00081 -0.00022 -0.00319 -0.00340 1.98789 A17 1.58534 0.00056 0.00270 0.00062 0.00329 1.58863 A18 1.56640 -0.00084 -0.00458 0.00086 -0.00370 1.56270 A19 1.90137 0.00062 -0.00102 0.00018 -0.00084 1.90053 A20 1.90979 0.00042 -0.00019 -0.00028 -0.00046 1.90932 A21 1.94195 -0.00163 0.00018 -0.00135 -0.00115 1.94080 A22 1.87213 -0.00032 0.00098 -0.00004 0.00094 1.87306 A23 1.91965 0.00068 -0.00151 -0.00023 -0.00174 1.91791 A24 1.91754 0.00029 0.00156 0.00175 0.00331 1.92085 A25 1.94252 -0.00148 0.00014 -0.00142 -0.00127 1.94125 A26 1.90116 0.00040 -0.00048 0.00040 -0.00008 1.90108 A27 1.90970 0.00051 -0.00086 -0.00040 -0.00127 1.90843 A28 1.91909 0.00079 -0.00044 -0.00069 -0.00113 1.91796 A29 1.91790 0.00010 0.00053 0.00221 0.00275 1.92065 A30 1.87204 -0.00028 0.00112 -0.00007 0.00105 1.87309 A31 2.00390 -0.00579 -0.00216 0.00066 -0.00147 2.00243 A32 1.83058 -0.00086 -0.00018 -0.00073 -0.00092 1.82967 A33 1.97533 0.00202 -0.00123 -0.00634 -0.00758 1.96775 A34 1.99808 -0.00611 -0.00076 0.00138 0.00067 1.99875 A35 1.82926 -0.00070 0.00043 0.00016 0.00060 1.82986 A36 1.96919 0.00245 -0.00257 -0.00306 -0.00567 1.96352 A37 0.81335 -0.01427 0.00200 -0.00127 0.00073 0.81408 A38 0.80468 -0.01360 0.00179 -0.00107 0.00072 0.80540 A39 1.90735 0.00052 -0.00034 -0.00123 -0.00163 1.90573 A40 1.92876 0.00060 -0.00005 0.00081 0.00076 1.92952 A41 2.33383 -0.00025 -0.00005 -0.00058 -0.00061 2.33323 A42 2.02059 -0.00034 -0.00002 -0.00023 -0.00022 2.02037 A43 1.92819 0.00050 0.00022 0.00141 0.00162 1.92981 A44 2.33383 -0.00016 -0.00013 -0.00106 -0.00118 2.33266 A45 2.02107 -0.00035 -0.00006 -0.00031 -0.00037 2.02070 D1 3.08300 -0.00075 0.00123 0.00280 0.00403 3.08704 D2 -0.04603 -0.00025 -0.00163 0.00396 0.00233 -0.04371 D3 -0.91341 -0.00155 -0.00103 -0.00216 -0.00318 -0.91658 D4 2.24074 -0.00105 -0.00388 -0.00101 -0.00488 2.23586 D5 1.01232 0.00065 0.00148 -0.00043 0.00106 1.01338 D6 -2.11672 0.00115 -0.00138 0.00073 -0.00065 -2.11736 D7 -1.24294 0.00107 0.00165 0.00336 0.00500 -1.23794 D8 2.99851 0.00087 0.00116 0.00347 0.00462 3.00313 D9 0.87629 0.00128 -0.00079 0.00233 0.00153 0.87782 D10 1.05200 -0.00007 -0.00021 -0.00052 -0.00072 1.05128 D11 -0.98973 -0.00027 -0.00069 -0.00042 -0.00111 -0.99083 D12 -3.11195 0.00015 -0.00265 -0.00155 -0.00420 -3.11615 D13 2.63662 -0.00002 -0.00110 0.00149 0.00041 2.63703 D14 0.59490 -0.00022 -0.00159 0.00160 0.00003 0.59492 D15 -1.52733 0.00019 -0.00355 0.00046 -0.00307 -1.53040 D16 0.03785 -0.00327 0.00448 -0.00392 0.00059 0.03843 D17 -2.18373 -0.00136 0.00488 -0.00551 -0.00061 -2.18435 D18 2.10835 -0.00051 0.00599 -0.00235 0.00366 2.11201 D19 -0.00069 0.00020 0.00234 -0.00090 0.00145 0.00076 D20 -3.13058 0.00065 -0.00025 0.00083 0.00057 -3.13001 D21 3.12762 -0.00033 0.00536 -0.00214 0.00323 3.13084 D22 -0.00227 0.00012 0.00276 -0.00041 0.00235 0.00008 D23 -3.08202 0.00068 0.00005 -0.00312 -0.00309 -3.08511 D24 0.91208 0.00129 -0.00176 0.00345 0.00167 0.91375 D25 -1.02300 -0.00015 0.00548 -0.00069 0.00479 -1.01821 D26 0.04851 0.00026 0.00251 -0.00474 -0.00224 0.04628 D27 -2.24058 0.00086 0.00070 0.00183 0.00253 -2.23805 D28 2.10753 -0.00058 0.00794 -0.00230 0.00565 2.11317 D29 -0.86700 -0.00129 -0.00035 -0.00295 -0.00329 -0.87030 D30 1.25175 -0.00098 -0.00112 -0.00445 -0.00556 1.24618 D31 -2.98999 -0.00080 -0.00053 -0.00453 -0.00506 -2.99505 D32 3.11891 -0.00026 -0.00303 0.00296 -0.00007 3.11885 D33 -1.04552 0.00005 -0.00380 0.00147 -0.00234 -1.04786 D34 0.99593 0.00023 -0.00321 0.00138 -0.00184 0.99409 D35 1.53416 -0.00050 -0.00394 0.00191 -0.00203 1.53213 D36 -2.63028 -0.00019 -0.00471 0.00041 -0.00430 -2.63458 D37 -0.58883 -0.00001 -0.00412 0.00032 -0.00379 -0.59262 D38 -0.02828 0.00328 -0.00345 0.00066 -0.00284 -0.03111 D39 2.18514 0.00166 0.00129 0.00113 0.00240 2.18754 D40 -2.10677 0.00084 0.00099 -0.00204 -0.00105 -2.10782 D41 -0.00619 -0.00011 0.00076 0.00045 0.00122 -0.00498 D42 -2.11445 -0.00018 0.00156 0.00133 0.00289 -2.11155 D43 2.11201 -0.00037 0.00013 0.00050 0.00064 2.11265 D44 2.10233 0.00005 -0.00141 -0.00036 -0.00176 2.10057 D45 -0.00592 -0.00002 -0.00060 0.00052 -0.00008 -0.00600 D46 -2.06264 -0.00021 -0.00203 -0.00031 -0.00234 -2.06498 D47 -2.12390 0.00023 -0.00018 0.00050 0.00033 -2.12357 D48 2.05103 0.00017 0.00062 0.00138 0.00200 2.05304 D49 -0.00569 -0.00003 -0.00081 0.00056 -0.00025 -0.00594 D50 -0.01221 0.00018 -0.00714 0.00480 -0.00236 -0.01457 D51 -2.17895 0.00142 -0.00373 0.00768 0.00396 -2.17499 D52 2.16703 -0.00163 -0.01022 -0.00341 -0.01364 2.15339 D53 0.00029 -0.00038 -0.00681 -0.00053 -0.00733 -0.00704 D54 -2.09940 -0.00702 0.01403 -0.00600 0.00808 -2.09132 D55 2.08264 -0.00302 0.01687 -0.00054 0.01634 2.09899 D56 -0.02031 0.00139 0.00890 0.00728 0.01617 -0.00414 D57 3.13760 0.00218 0.00341 0.00388 0.00726 -3.13832 D58 2.17684 -0.00523 0.00527 0.00354 0.00888 2.18572 D59 -0.94843 -0.00445 -0.00021 0.00014 -0.00003 -0.94846 D60 2.08665 0.00861 0.00933 -0.00356 0.00574 2.09239 D61 -2.10633 0.00500 0.00739 -0.00465 0.00270 -2.10363 D62 0.01981 -0.00074 0.00284 -0.00637 -0.00354 0.01627 D63 -3.12041 -0.00260 -0.00914 -0.00894 -0.01808 -3.13849 D64 -2.16522 0.00587 0.00507 -0.00632 -0.00129 -2.16651 D65 0.97774 0.00400 -0.00691 -0.00889 -0.01583 0.96191 D66 -0.03342 0.00163 0.00274 0.01126 0.01398 -0.01944 D67 3.10707 0.00313 0.01236 0.01332 0.02566 3.13273 D68 0.03361 -0.00189 -0.00740 -0.01160 -0.01898 0.01462 D69 -3.12109 -0.00252 -0.00299 -0.00888 -0.01184 -3.13293 Item Value Threshold Converged? Maximum Force 0.003532 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.052547 0.001800 NO RMS Displacement 0.008063 0.001200 NO Predicted change in Energy=-1.210653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.785210 1.410514 0.337394 2 6 0 -2.529699 0.764726 -0.113181 3 6 0 -2.536119 -0.580568 -0.113031 4 6 0 -3.797609 -1.214351 0.336565 5 1 0 -3.749776 2.518525 0.384766 6 1 0 -1.676975 1.387467 -0.406524 7 1 0 -1.689273 -1.211403 -0.406194 8 1 0 -3.773213 -2.322292 0.386370 9 6 0 -4.973457 0.866958 -0.435657 10 1 0 -4.924863 1.245879 -1.489721 11 1 0 -5.921512 1.257831 0.015937 12 6 0 -4.982555 -0.659404 -0.432480 13 1 0 -4.944833 -1.043271 -1.485168 14 1 0 -5.932609 -1.036876 0.026413 15 6 0 -4.067323 0.858539 1.941804 16 6 0 -4.072882 -0.657258 1.946437 17 1 0 -5.023815 1.326884 2.250508 18 1 0 -5.030813 -1.113439 2.272797 19 8 0 -2.286300 0.098246 3.337205 20 6 0 -2.922048 -1.043419 2.830095 21 6 0 -2.919864 1.241404 2.831230 22 8 0 -2.453272 2.309866 3.191166 23 8 0 -2.457020 -2.112861 3.189068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482015 0.000000 3 C 2.393224 1.345309 0.000000 4 C 2.624895 2.393034 1.481612 0.000000 5 H 1.109589 2.193707 3.365285 3.733494 0.000000 6 H 2.235755 1.095899 2.167355 3.437837 2.490368 7 H 3.438071 2.167316 1.095923 2.235348 4.334012 8 H 3.733147 3.365346 2.193947 1.109328 4.840874 9 C 1.518220 2.467061 2.853075 2.512129 2.213179 10 H 2.159691 2.804136 3.307156 3.264775 2.552285 11 H 2.165741 3.429901 3.854508 3.274974 2.538075 12 C 2.512151 2.854225 2.468464 1.517726 3.505263 13 H 3.269177 3.314222 2.810473 2.159653 4.196571 14 H 3.270742 3.852928 3.429841 2.164698 4.187369 15 C 1.719998 2.568278 2.939041 2.635605 2.297990 16 C 2.635803 2.940320 2.570784 1.725635 3.553705 17 H 2.280601 3.481905 3.925981 3.409493 2.554248 18 H 3.415795 3.933951 3.492797 2.297819 4.289159 19 O 3.601061 3.522585 3.525241 3.607049 4.088571 20 C 3.602832 3.476522 3.004191 2.648305 4.399116 21 C 2.645117 3.008157 3.483607 3.608951 2.881837 22 O 3.275196 3.648563 4.390808 4.730338 3.098442 23 O 4.723379 4.380712 3.641159 3.277389 5.566424 6 7 8 9 10 6 H 0.000000 7 H 2.598899 0.000000 8 H 4.334190 2.490991 0.000000 9 C 3.337449 3.886685 3.505372 0.000000 10 H 3.426680 4.204915 4.192596 1.121157 0.000000 11 H 4.267478 4.918045 4.191622 1.120504 1.805674 12 C 3.888086 3.339326 2.213192 1.526393 2.179723 13 H 4.213176 3.433821 2.551714 2.179740 2.289241 14 H 4.916838 4.268901 2.538672 2.181299 2.919792 15 C 3.392369 3.931015 3.552965 2.544302 3.558198 16 C 3.931628 3.394635 2.301292 2.967935 4.019326 17 H 4.273737 4.961869 4.284332 2.725721 3.742415 18 H 4.968050 4.283980 2.569337 3.355740 4.442314 19 O 4.006104 4.010568 4.096015 4.695340 5.619456 20 C 4.234987 3.467207 2.886484 4.303830 5.283272 21 C 3.471190 4.244000 4.405164 3.876856 4.763472 22 O 3.794316 5.091565 5.573689 4.646199 5.399216 23 O 5.078292 3.785231 3.103440 5.324510 6.265976 11 12 13 14 15 11 H 0.000000 12 C 2.181401 0.000000 13 H 2.915869 1.121128 0.000000 14 H 2.294758 1.120568 1.805719 0.000000 15 C 2.703038 2.962942 4.016347 3.277288 0.000000 16 C 3.288134 2.546911 3.561631 2.699849 1.515815 17 H 2.409136 3.338483 4.424833 3.370440 1.108839 18 H 3.392593 2.743538 3.759604 2.421847 2.219587 19 O 5.058678 4.696206 5.623712 5.054247 2.386887 20 C 4.712963 3.877828 4.765832 4.113898 2.391268 21 C 4.115342 4.303437 5.286921 4.704699 1.501442 22 O 4.818458 5.323969 6.270527 5.772533 2.504479 23 O 5.782131 4.648277 5.402011 4.820773 3.602494 16 17 18 19 20 16 C 0.000000 17 H 2.221160 0.000000 18 H 1.110065 2.440435 0.000000 19 O 2.386818 3.191309 3.183315 0.000000 20 C 1.501463 3.220510 2.182286 1.401690 0.000000 21 C 2.391073 2.184298 3.211423 1.401507 2.284824 22 O 3.602266 2.908399 4.382481 2.222717 3.405091 23 O 2.504780 4.393311 2.909091 2.222630 1.220172 21 22 23 21 C 0.000000 22 O 1.220194 0.000000 23 O 3.404903 4.422729 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 1.144929 1.312056 0.143656 2 6 0 0.985811 0.667208 1.468503 3 6 0 0.988914 -0.678089 1.463695 4 6 0 1.151930 -1.312815 0.134890 5 1 0 1.086407 2.420059 0.153305 6 1 0 0.866115 1.290581 2.361853 7 1 0 0.872027 -1.308296 2.352640 8 1 0 1.096771 -2.420771 0.135226 9 6 0 2.368356 0.768298 -0.572267 10 1 0 3.288988 1.147850 -0.057125 11 1 0 2.388964 1.158397 -1.622470 12 6 0 2.370001 -0.758071 -0.580691 13 1 0 3.294475 -1.141313 -0.075319 14 1 0 2.385185 -1.136322 -1.635379 15 6 0 -0.163186 0.759008 -0.826585 16 6 0 -0.164431 -0.756795 -0.832505 17 1 0 -0.011056 1.226655 -1.820408 18 1 0 -0.027195 -1.213683 -1.834833 19 8 0 -2.208161 -0.001118 0.141671 20 6 0 -1.469755 -1.142837 -0.198871 21 6 0 -1.472364 1.141985 -0.199122 22 8 0 -2.003412 2.210495 0.056121 23 8 0 -1.998666 -2.212232 0.056994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2878587 0.8629704 0.6515407 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 470.4810503934 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000536 -0.001500 -0.001899 Ang= -0.28 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) = -0.132513760061 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 -0.010277369 -0.020447613 0.057160045 2 6 0.000516275 0.000815009 0.000179063 3 6 0.000408359 -0.000773798 0.000120539 4 6 -0.010689550 0.020320814 0.058342062 5 1 0.000112716 0.000228631 -0.000163732 6 1 -0.000026819 0.000019549 0.000154425 7 1 -0.000027999 -0.000022027 0.000157129 8 1 0.000115370 -0.000265485 -0.000184207 9 6 -0.000352285 0.000142117 -0.000664044 10 1 -0.000041064 -0.000055036 -0.000024921 11 1 -0.000140288 0.000008039 -0.000145472 12 6 -0.000370274 -0.000113607 -0.000596465 13 1 -0.000024312 0.000059608 -0.000043638 14 1 -0.000158132 -0.000008664 -0.000169143 15 6 0.011075006 0.019019461 -0.057656199 16 6 0.010819079 -0.018884149 -0.057823700 17 1 -0.000796541 0.000509391 0.001449327 18 1 0.000061752 -0.000623029 -0.000019310 19 8 -0.000231627 0.000011042 -0.000295504 20 6 -0.000009246 -0.000025107 0.000307338 21 6 0.000373014 0.000089910 -0.000099354 22 8 -0.000213126 -0.000089639 0.000081608 23 8 -0.000122938 0.000084585 -0.000065845 ------------------------------------------------------------------- Cartesian Forces: Max 0.058342062 RMS 0.014917620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045110016 RMS 0.006277544 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.33D-04 DEPred=-1.21D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 5.0454D+00 1.8397D-01 Trust test= 1.10D+00 RLast= 6.13D-02 DXMaxT set to 3.00D+00 ITU= 1 0 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00808 0.00916 0.01015 0.01226 0.02009 Eigenvalues --- 0.02043 0.02299 0.02429 0.02738 0.02923 Eigenvalues --- 0.03379 0.03811 0.04316 0.04449 0.05168 Eigenvalues --- 0.05204 0.05462 0.05866 0.06954 0.07411 Eigenvalues --- 0.08230 0.08407 0.08518 0.09073 0.09545 Eigenvalues --- 0.10659 0.10915 0.12988 0.15566 0.15730 Eigenvalues --- 0.15999 0.19466 0.20184 0.20366 0.24483 Eigenvalues --- 0.24986 0.25215 0.25969 0.28674 0.30786 Eigenvalues --- 0.31013 0.31013 0.31186 0.31287 0.31659 Eigenvalues --- 0.32816 0.33552 0.33684 0.33695 0.33942 Eigenvalues --- 0.34065 0.36747 0.42189 0.43055 0.46216 Eigenvalues --- 0.49092 0.52811 0.57603 0.69588 0.96983 Eigenvalues --- 1.005861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.94130556D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.15495 -0.12804 -0.02691 Iteration 1 RMS(Cart)= 0.00283020 RMS(Int)= 0.00001331 Iteration 2 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000765 Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80060 -0.00166 0.00027 0.00066 0.00092 2.80153 R2 2.09682 0.00022 0.00022 0.00058 0.00080 2.09762 R3 2.86902 0.00019 0.00044 0.00008 0.00052 2.86954 R4 3.25033 -0.04490 0.00000 0.00000 0.00000 3.25033 R5 4.30971 -0.01373 0.00028 0.00656 0.00685 4.31656 R6 2.54227 -0.00367 0.00046 0.00046 0.00093 2.54320 R7 2.07095 -0.00005 -0.00013 -0.00035 -0.00048 2.07047 R8 2.79984 -0.00166 0.00024 0.00045 0.00070 2.80054 R9 2.07099 -0.00005 -0.00012 -0.00036 -0.00049 2.07051 R10 2.09633 0.00026 0.00021 0.00066 0.00087 2.09720 R11 2.86809 0.00016 0.00048 0.00025 0.00073 2.86882 R12 3.26098 -0.04511 0.00000 0.00000 0.00000 3.26098 R13 4.34225 -0.01502 0.00027 -0.00072 -0.00044 4.34181 R14 2.11868 0.00000 -0.00007 -0.00032 -0.00039 2.11829 R15 2.11745 0.00006 -0.00008 0.00030 0.00022 2.11767 R16 2.88446 -0.00176 0.00042 -0.00022 0.00019 2.88466 R17 2.11863 0.00002 -0.00006 -0.00028 -0.00034 2.11828 R18 2.11757 0.00007 -0.00006 0.00031 0.00024 2.11781 R19 2.86447 0.00526 -0.00067 -0.00039 -0.00107 2.86341 R20 2.09540 0.00808 0.00073 0.00177 0.00250 2.09790 R21 2.83731 -0.00020 0.00001 -0.00018 -0.00016 2.83715 R22 2.09772 0.00815 0.00077 0.00172 0.00248 2.10020 R23 2.83735 -0.00023 -0.00001 -0.00030 -0.00032 2.83704 R24 2.64881 0.00026 -0.00032 -0.00024 -0.00056 2.64825 R25 2.64846 0.00021 -0.00030 -0.00044 -0.00073 2.64773 R26 2.30579 -0.00014 -0.00015 -0.00003 -0.00018 2.30562 R27 2.30583 -0.00014 -0.00016 -0.00003 -0.00019 2.30565 A1 2.00541 -0.00140 -0.00021 -0.00179 -0.00200 2.00340 A2 1.93074 0.00174 0.00006 0.00115 0.00121 1.93196 A3 2.34502 0.00041 0.00041 -0.00226 -0.00187 2.34315 A4 1.98695 -0.00062 -0.00059 -0.00144 -0.00203 1.98492 A5 1.58895 0.00011 0.00019 0.00051 0.00070 1.58965 A6 1.55974 -0.00037 0.00006 0.00433 0.00440 1.56414 A7 2.01714 -0.00098 -0.00019 -0.00040 -0.00059 2.01655 A8 2.08627 0.00043 -0.00013 0.00029 0.00016 2.08644 A9 2.17972 0.00054 0.00032 0.00008 0.00040 2.18012 A10 2.01735 -0.00093 -0.00020 -0.00078 -0.00099 2.01636 A11 2.17961 0.00052 0.00033 0.00030 0.00063 2.18024 A12 2.08618 0.00040 -0.00012 0.00045 0.00033 2.08650 A13 2.00659 -0.00141 -0.00018 -0.00109 -0.00127 2.00532 A14 1.93325 0.00177 0.00004 0.00101 0.00104 1.93430 A15 2.33764 0.00026 0.00050 -0.00235 -0.00185 2.33578 A16 1.98789 -0.00059 -0.00051 -0.00142 -0.00193 1.98596 A17 1.58863 0.00019 0.00033 0.00152 0.00185 1.59048 A18 1.56270 -0.00033 -0.00026 0.00250 0.00224 1.56494 A19 1.90053 0.00047 -0.00006 0.00059 0.00053 1.90106 A20 1.90932 0.00058 -0.00006 0.00050 0.00044 1.90976 A21 1.94080 -0.00152 -0.00019 -0.00037 -0.00056 1.94024 A22 1.87306 -0.00028 0.00008 -0.00056 -0.00048 1.87258 A23 1.91791 0.00071 -0.00017 -0.00028 -0.00045 1.91746 A24 1.92085 0.00009 0.00041 0.00013 0.00054 1.92139 A25 1.94125 -0.00157 -0.00021 -0.00035 -0.00055 1.94070 A26 1.90108 0.00046 0.00002 0.00055 0.00057 1.90165 A27 1.90843 0.00063 -0.00014 0.00061 0.00047 1.90891 A28 1.91796 0.00073 -0.00015 -0.00020 -0.00034 1.91761 A29 1.92065 0.00009 0.00039 0.00002 0.00041 1.92106 A30 1.87309 -0.00029 0.00009 -0.00064 -0.00055 1.87253 A31 2.00243 -0.00614 -0.00008 0.00038 0.00030 2.00273 A32 1.82967 -0.00050 -0.00013 0.00061 0.00048 1.83015 A33 1.96775 0.00274 -0.00109 -0.00041 -0.00151 1.96624 A34 1.99875 -0.00627 0.00016 0.00121 0.00138 2.00013 A35 1.82986 -0.00062 0.00006 -0.00042 -0.00037 1.82949 A36 1.96352 0.00293 -0.00070 -0.00280 -0.00351 1.96001 A37 0.81408 -0.01516 -0.00002 -0.00266 -0.00266 0.81141 A38 0.80540 -0.01466 -0.00001 0.00053 0.00054 0.80594 A39 1.90573 0.00110 -0.00023 0.00031 0.00009 1.90582 A40 1.92952 0.00006 0.00012 0.00010 0.00021 1.92973 A41 2.33323 -0.00011 -0.00009 -0.00044 -0.00053 2.33269 A42 2.02037 0.00003 -0.00003 0.00038 0.00034 2.02071 A43 1.92981 -0.00001 0.00024 -0.00061 -0.00041 1.92940 A44 2.33266 -0.00006 -0.00017 -0.00010 -0.00032 2.33234 A45 2.02070 0.00006 -0.00005 0.00060 0.00050 2.02120 D1 3.08704 -0.00088 0.00054 0.00246 0.00300 3.09004 D2 -0.04371 -0.00036 0.00047 0.00482 0.00530 -0.03841 D3 -0.91658 -0.00138 -0.00042 -0.00010 -0.00053 -0.91711 D4 2.23586 -0.00087 -0.00049 0.00226 0.00177 2.23762 D5 1.01338 0.00041 0.00006 0.00643 0.00649 1.01987 D6 -2.11736 0.00092 -0.00001 0.00879 0.00878 -2.10858 D7 -1.23794 0.00090 0.00066 -0.00033 0.00033 -1.23761 D8 3.00313 0.00065 0.00064 -0.00028 0.00036 3.00349 D9 0.87782 0.00113 0.00029 -0.00053 -0.00024 0.87758 D10 1.05128 -0.00002 -0.00010 -0.00307 -0.00317 1.04811 D11 -0.99083 -0.00027 -0.00012 -0.00302 -0.00314 -0.99397 D12 -3.11615 0.00021 -0.00047 -0.00327 -0.00374 -3.11989 D13 2.63703 -0.00006 0.00014 -0.00059 -0.00046 2.63657 D14 0.59492 -0.00032 0.00011 -0.00054 -0.00043 0.59449 D15 -1.53040 0.00017 -0.00023 -0.00079 -0.00103 -1.53142 D16 0.03843 -0.00311 -0.00022 -0.00536 -0.00557 0.03286 D17 -2.18435 -0.00133 -0.00043 -0.00140 -0.00182 -2.18617 D18 2.11201 -0.00070 0.00016 -0.00003 0.00013 2.11214 D19 0.00076 -0.00001 0.00006 0.00033 0.00040 0.00116 D20 -3.13001 0.00057 0.00011 0.00347 0.00357 -3.12643 D21 3.13084 -0.00055 0.00013 -0.00217 -0.00204 3.12881 D22 0.00008 0.00003 0.00018 0.00096 0.00114 0.00122 D23 -3.08511 0.00095 -0.00048 -0.00208 -0.00257 -3.08768 D24 0.91375 0.00141 0.00038 -0.00003 0.00035 0.91410 D25 -1.01821 -0.00034 0.00037 -0.00336 -0.00299 -1.02121 D26 0.04628 0.00041 -0.00052 -0.00504 -0.00556 0.04072 D27 -2.23805 0.00086 0.00034 -0.00298 -0.00264 -2.24069 D28 2.11317 -0.00089 0.00033 -0.00632 -0.00598 2.10719 D29 -0.87030 -0.00108 -0.00049 -0.00094 -0.00143 -0.87172 D30 1.24618 -0.00086 -0.00079 -0.00104 -0.00183 1.24435 D31 -2.99505 -0.00060 -0.00075 -0.00115 -0.00190 -2.99695 D32 3.11885 -0.00019 0.00020 0.00094 0.00113 3.11998 D33 -1.04786 0.00003 -0.00010 0.00084 0.00073 -1.04713 D34 0.99409 0.00029 -0.00006 0.00073 0.00066 0.99475 D35 1.53213 -0.00025 -0.00004 -0.00183 -0.00188 1.53025 D36 -2.63458 -0.00004 -0.00034 -0.00194 -0.00228 -2.63686 D37 -0.59262 0.00023 -0.00031 -0.00205 -0.00235 -0.59498 D38 -0.03111 0.00328 -0.00020 0.00493 0.00472 -0.02640 D39 2.18754 0.00148 0.00028 0.00331 0.00359 2.19113 D40 -2.10782 0.00089 -0.00023 0.00193 0.00170 -2.10613 D41 -0.00498 -0.00002 0.00014 0.00091 0.00105 -0.00393 D42 -2.11155 -0.00006 0.00034 0.00058 0.00092 -2.11063 D43 2.11265 -0.00021 0.00009 0.00147 0.00156 2.11421 D44 2.10057 0.00005 -0.00018 0.00122 0.00105 2.10162 D45 -0.00600 0.00001 0.00003 0.00089 0.00092 -0.00508 D46 -2.06498 -0.00014 -0.00022 0.00178 0.00156 -2.06343 D47 -2.12357 0.00019 0.00006 0.00045 0.00051 -2.12306 D48 2.05304 0.00015 0.00027 0.00011 0.00038 2.05342 D49 -0.00594 0.00000 0.00002 0.00100 0.00102 -0.00492 D50 -0.01457 0.00022 0.00012 0.00207 0.00219 -0.01237 D51 -2.17499 0.00088 0.00087 0.00517 0.00604 -2.16895 D52 2.15339 -0.00055 -0.00141 0.00224 0.00082 2.15421 D53 -0.00704 0.00010 -0.00067 0.00533 0.00466 -0.00237 D54 -2.09132 -0.00807 0.00029 0.00152 0.00182 -2.08951 D55 2.09899 -0.00492 0.00138 0.00074 0.00212 2.10110 D56 -0.00414 0.00081 0.00190 -0.00652 -0.00463 -0.00877 D57 -3.13832 0.00227 0.00089 0.01285 0.01373 -3.12459 D58 2.18572 -0.00551 0.00102 -0.00588 -0.00485 2.18087 D59 -0.94846 -0.00405 0.00001 0.01349 0.01350 -0.93495 D60 2.09239 0.00826 0.00025 0.00339 0.00364 2.09603 D61 -2.10363 0.00507 -0.00009 0.00159 0.00150 -2.10213 D62 0.01627 -0.00099 -0.00074 -0.00267 -0.00341 0.01286 D63 -3.13849 -0.00223 -0.00218 0.00055 -0.00163 -3.14011 D64 -2.16651 0.00544 -0.00055 -0.00217 -0.00272 -2.16923 D65 0.96191 0.00420 -0.00198 0.00105 -0.00094 0.96098 D66 -0.01944 0.00151 0.00198 -0.00139 0.00058 -0.01886 D67 3.13273 0.00251 0.00313 -0.00397 -0.00085 3.13188 D68 0.01462 -0.00145 -0.00244 0.00504 0.00261 0.01723 D69 -3.13293 -0.00262 -0.00163 -0.01053 -0.01216 3.13810 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.013337 0.001800 NO RMS Displacement 0.002832 0.001200 NO Predicted change in Energy=-2.439214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.786980 1.409195 0.336962 2 6 0 -2.530068 0.764321 -0.112623 3 6 0 -2.536073 -0.581467 -0.112333 4 6 0 -3.798875 -1.214431 0.335950 5 1 0 -3.751378 2.517765 0.380916 6 1 0 -1.676982 1.387507 -0.403002 7 1 0 -1.688286 -1.212489 -0.401387 8 1 0 -3.774692 -2.322941 0.383406 9 6 0 -4.975269 0.866220 -0.436977 10 1 0 -4.926616 1.245210 -1.490794 11 1 0 -5.923762 1.257004 0.014067 12 6 0 -4.983658 -0.660250 -0.434658 13 1 0 -4.944548 -1.043089 -1.487477 14 1 0 -5.934321 -1.038897 0.022316 15 6 0 -4.065129 0.860441 1.943168 16 6 0 -4.071305 -0.654794 1.945423 17 1 0 -5.020926 1.329553 2.257566 18 1 0 -5.029098 -1.113029 2.273775 19 8 0 -2.283645 0.098317 3.335745 20 6 0 -2.921708 -1.042229 2.829848 21 6 0 -2.914652 1.242101 2.829060 22 8 0 -2.454470 2.310112 3.198136 23 8 0 -2.458598 -2.112434 3.188710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482504 0.000000 3 C 2.393610 1.345802 0.000000 4 C 2.623653 2.393020 1.481982 0.000000 5 H 1.110013 2.193114 3.365339 3.732769 0.000000 6 H 2.236093 1.095645 2.167807 3.437814 2.489002 7 H 3.438445 2.167892 1.095666 2.235679 4.333952 8 H 3.732445 3.365459 2.193778 1.109789 4.840763 9 C 1.518497 2.468724 2.854973 2.512057 2.212342 10 H 2.160174 2.806074 3.309320 3.264755 2.550270 11 H 2.166393 3.431609 3.856473 3.275170 2.538375 12 C 2.511978 2.855383 2.469974 1.518112 3.504776 13 H 3.268369 3.314614 2.811559 2.160280 4.194548 14 H 3.271579 3.854704 3.431539 2.165480 4.188518 15 C 1.719999 2.567476 2.939762 2.638017 2.299086 16 C 2.632116 2.936810 2.568399 1.725634 3.551784 17 H 2.284225 3.484488 3.929748 3.414362 2.558401 18 H 3.414046 3.932491 3.491596 2.297584 4.289306 19 O 3.601544 3.520728 3.523503 3.608046 4.091330 20 C 3.601757 3.474930 3.002907 2.649265 4.399907 21 C 2.645644 3.004943 3.481454 3.609985 2.884587 22 O 3.282309 3.654629 4.396260 4.735181 3.108347 23 O 4.722175 4.379455 3.639608 3.277345 5.567202 6 7 8 9 10 6 H 0.000000 7 H 2.600021 0.000000 8 H 4.334311 2.490400 0.000000 9 C 3.339400 3.889288 3.505020 0.000000 10 H 3.429819 4.208785 4.191808 1.120951 0.000000 11 H 4.269205 4.920391 4.191768 1.120620 1.805282 12 C 3.889527 3.341489 2.212548 1.526495 2.179324 13 H 4.214365 3.436791 2.550840 2.179440 2.288372 14 H 4.918665 4.270652 2.538336 2.181789 2.919266 15 C 3.389036 3.929804 3.556843 2.548230 3.561222 16 C 3.926688 3.390770 2.304472 2.967569 4.018602 17 H 4.273634 4.963719 4.290256 2.734469 3.750495 18 H 4.965330 4.281052 2.571170 3.356859 4.443396 19 O 4.001035 4.004849 4.099026 4.697653 5.621044 20 C 4.231345 3.462831 2.890136 4.304816 5.283936 21 C 3.463986 4.238487 4.407995 3.880004 4.765412 22 O 3.797879 5.094342 5.579505 4.653310 5.406624 23 O 5.075521 3.780486 3.105825 5.324624 6.265991 11 12 13 14 15 11 H 0.000000 12 C 2.181974 0.000000 13 H 2.916149 1.120948 0.000000 14 H 2.295941 1.120696 1.805309 0.000000 15 C 2.707990 2.968207 4.020713 3.284971 0.000000 16 C 3.288876 2.548961 3.563443 2.704941 1.515249 17 H 2.419435 3.347951 4.434029 3.382336 1.110162 18 H 3.394666 2.746394 3.762852 2.427755 2.221063 19 O 5.062267 4.699088 5.625538 5.059595 2.386166 20 C 4.714597 3.880019 4.767723 4.118020 2.390348 21 C 4.120577 4.307154 5.289146 4.711599 1.501355 22 O 4.825279 5.330763 6.276896 5.780230 2.504140 23 O 5.782632 4.649039 5.402793 4.822777 3.601431 16 17 18 19 20 16 C 0.000000 17 H 2.221902 0.000000 18 H 1.111378 2.442650 0.000000 19 O 2.386608 3.189219 3.183182 0.000000 20 C 1.501295 3.218629 2.180670 1.401392 0.000000 21 C 2.390998 2.184181 3.213388 1.401121 2.284340 22 O 3.601960 2.903940 4.381900 2.222646 3.404723 23 O 2.504257 4.390881 2.905751 2.222532 1.220079 21 22 23 21 C 0.000000 22 O 1.220096 0.000000 23 O 3.404444 4.422559 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 1.143411 1.312908 0.143634 2 6 0 0.983569 0.667668 1.468750 3 6 0 0.989228 -0.678110 1.463272 4 6 0 1.155937 -1.310695 0.133492 5 1 0 1.085504 2.421343 0.155746 6 1 0 0.859342 1.290572 2.361497 7 1 0 0.869198 -1.309408 2.350706 8 1 0 1.105334 -2.419329 0.133859 9 6 0 2.369117 0.772861 -0.571786 10 1 0 3.288465 1.154064 -0.056019 11 1 0 2.390044 1.163681 -1.621839 12 6 0 2.374464 -0.753601 -0.580302 13 1 0 3.299024 -1.134216 -0.073503 14 1 0 2.392907 -1.132220 -1.634942 15 6 0 -0.166489 0.760998 -0.824847 16 6 0 -0.162103 -0.754231 -0.831356 17 1 0 -0.020322 1.230448 -1.820192 18 1 0 -0.025292 -1.212154 -1.834726 19 8 0 -2.207943 -0.006010 0.143632 20 6 0 -1.467008 -1.144787 -0.200027 21 6 0 -1.474944 1.139530 -0.193399 22 8 0 -2.013675 2.206257 0.052561 23 8 0 -1.992793 -2.216253 0.053160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2884467 0.8621804 0.6510372 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 470.4313118140 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000363 0.000165 -0.001130 Ang= -0.14 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) = -0.132537891843 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 -0.009982016 -0.019681938 0.056886825 2 6 0.000049056 0.000078434 0.000348772 3 6 -0.000003914 -0.000017609 0.000201312 4 6 -0.010380904 0.020408854 0.057944584 5 1 0.000060139 0.000019867 -0.000022289 6 1 0.000043786 0.000081260 0.000055662 7 1 0.000037302 -0.000070941 0.000012547 8 1 0.000078666 0.000069839 0.000134095 9 6 -0.000109294 -0.000100353 -0.000119980 10 1 0.000040944 0.000039678 -0.000107506 11 1 -0.000009942 -0.000055878 -0.000087578 12 6 -0.000167354 0.000049959 -0.000157646 13 1 0.000057564 -0.000024573 -0.000111591 14 1 -0.000021231 0.000044287 -0.000117927 15 6 0.010291856 0.019275749 -0.058777399 16 6 0.009482502 -0.020108750 -0.057149120 17 1 -0.000033574 0.000199561 0.000977188 18 1 0.000542855 -0.000110137 -0.000337238 19 8 0.000354924 -0.000021251 -0.000227545 20 6 0.000258782 -0.000258014 -0.000172665 21 6 -0.000889448 0.000216010 0.001065957 22 8 0.000328642 0.000096176 -0.000374116 23 8 -0.000029341 -0.000130230 0.000135658 ------------------------------------------------------------------- Cartesian Forces: Max 0.058777399 RMS 0.014891856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045334682 RMS 0.006294166 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -2.41D-05 DEPred=-2.44D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 5.0454D+00 1.0568D-01 Trust test= 9.89D-01 RLast= 3.52D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00783 0.00945 0.01098 0.01208 0.01823 Eigenvalues --- 0.02076 0.02281 0.02514 0.02758 0.02840 Eigenvalues --- 0.03214 0.03810 0.04386 0.04576 0.05197 Eigenvalues --- 0.05298 0.05458 0.05879 0.06995 0.07418 Eigenvalues --- 0.08100 0.08288 0.08486 0.08942 0.09519 Eigenvalues --- 0.10270 0.10828 0.12380 0.15535 0.15749 Eigenvalues --- 0.15999 0.19205 0.20137 0.20363 0.24289 Eigenvalues --- 0.24911 0.25015 0.25886 0.28772 0.30754 Eigenvalues --- 0.31012 0.31013 0.31202 0.31298 0.31322 Eigenvalues --- 0.32806 0.33157 0.33683 0.33706 0.33749 Eigenvalues --- 0.34453 0.36827 0.41107 0.43056 0.46622 Eigenvalues --- 0.49081 0.50274 0.55788 0.69746 0.96989 Eigenvalues --- 1.008711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.89964178D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86452 0.56475 -0.25646 -0.17281 Iteration 1 RMS(Cart)= 0.00592049 RMS(Int)= 0.00002969 Iteration 2 RMS(Cart)= 0.00002620 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001119 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80153 -0.00199 0.00076 0.00045 0.00121 2.80274 R2 2.09762 0.00002 0.00051 0.00037 0.00088 2.09850 R3 2.86954 -0.00046 0.00093 -0.00120 -0.00028 2.86926 R4 3.25033 -0.04496 0.00000 0.00000 0.00000 3.25033 R5 4.31656 -0.01407 0.00093 0.01089 0.01182 4.32838 R6 2.54320 -0.00426 0.00055 -0.00033 0.00022 2.54342 R7 2.07047 0.00007 -0.00034 -0.00010 -0.00043 2.07004 R8 2.80054 -0.00187 0.00086 0.00046 0.00132 2.80186 R9 2.07051 0.00007 -0.00033 -0.00012 -0.00044 2.07007 R10 2.09720 -0.00006 0.00043 0.00032 0.00075 2.09794 R11 2.86882 -0.00040 0.00107 -0.00115 -0.00008 2.86874 R12 3.26098 -0.04533 0.00000 0.00000 0.00000 3.26097 R13 4.34181 -0.01479 0.00159 -0.00126 0.00034 4.34214 R14 2.11829 0.00012 -0.00017 -0.00022 -0.00039 2.11790 R15 2.11767 -0.00005 -0.00001 0.00024 0.00023 2.11790 R16 2.88466 -0.00202 0.00117 -0.00159 -0.00043 2.88423 R17 2.11828 0.00012 -0.00018 -0.00016 -0.00033 2.11795 R18 2.11781 -0.00005 0.00004 0.00021 0.00024 2.11805 R19 2.86341 0.00574 -0.00116 0.00096 -0.00018 2.86322 R20 2.09790 0.00740 0.00150 0.00117 0.00267 2.10058 R21 2.83715 -0.00002 0.00009 0.00025 0.00035 2.83750 R22 2.10020 0.00703 0.00109 -0.00061 0.00048 2.10068 R23 2.83704 0.00012 0.00013 -0.00017 -0.00004 2.83699 R24 2.64825 0.00058 -0.00064 0.00031 -0.00033 2.64791 R25 2.64773 0.00063 -0.00058 0.00033 -0.00025 2.64749 R26 2.30562 0.00014 -0.00029 0.00033 0.00004 2.30566 R27 2.30565 0.00009 -0.00034 0.00033 -0.00001 2.30564 A1 2.00340 -0.00137 -0.00020 -0.00243 -0.00265 2.00076 A2 1.93196 0.00177 0.00008 0.00229 0.00239 1.93434 A3 2.34315 0.00047 0.00084 -0.00623 -0.00542 2.33773 A4 1.98492 -0.00052 -0.00107 -0.00106 -0.00214 1.98278 A5 1.58965 0.00015 0.00071 0.00077 0.00148 1.59113 A6 1.56414 -0.00066 -0.00061 0.00764 0.00704 1.57118 A7 2.01655 -0.00094 -0.00057 -0.00080 -0.00137 2.01517 A8 2.08644 0.00042 -0.00009 0.00074 0.00065 2.08708 A9 2.18012 0.00052 0.00066 0.00001 0.00067 2.18078 A10 2.01636 -0.00087 -0.00027 -0.00092 -0.00119 2.01517 A11 2.18024 0.00047 0.00052 0.00002 0.00053 2.18077 A12 2.08650 0.00039 -0.00025 0.00084 0.00059 2.08709 A13 2.00532 -0.00133 -0.00070 -0.00203 -0.00274 2.00258 A14 1.93430 0.00167 -0.00024 0.00170 0.00146 1.93576 A15 2.33578 0.00053 0.00195 -0.00410 -0.00219 2.33359 A16 1.98596 -0.00051 -0.00110 -0.00093 -0.00205 1.98391 A17 1.59048 -0.00001 -0.00002 0.00030 0.00029 1.59078 A18 1.56494 -0.00049 0.00012 0.00582 0.00593 1.57087 A19 1.90106 0.00038 0.00001 0.00066 0.00068 1.90173 A20 1.90976 0.00058 -0.00018 0.00085 0.00068 1.91044 A21 1.94024 -0.00152 -0.00050 -0.00025 -0.00076 1.93948 A22 1.87258 -0.00024 0.00004 -0.00084 -0.00080 1.87178 A23 1.91746 0.00077 -0.00002 0.00027 0.00025 1.91771 A24 1.92139 0.00009 0.00066 -0.00070 -0.00004 1.92135 A25 1.94070 -0.00152 -0.00053 -0.00043 -0.00097 1.93973 A26 1.90165 0.00042 0.00010 0.00034 0.00044 1.90209 A27 1.90891 0.00054 -0.00023 0.00136 0.00113 1.91004 A28 1.91761 0.00072 -0.00025 0.00021 -0.00004 1.91758 A29 1.92106 0.00014 0.00089 -0.00055 0.00034 1.92140 A30 1.87253 -0.00025 0.00003 -0.00093 -0.00090 1.87163 A31 2.00273 -0.00622 0.00028 -0.00014 0.00011 2.00284 A32 1.83015 -0.00060 -0.00038 -0.00014 -0.00053 1.82962 A33 1.96624 0.00277 -0.00251 -0.00333 -0.00585 1.96039 A34 2.00013 -0.00622 0.00043 0.00322 0.00365 2.00378 A35 1.82949 -0.00054 0.00012 0.00043 0.00054 1.83003 A36 1.96001 0.00306 -0.00083 0.00057 -0.00026 1.95975 A37 0.81141 -0.01512 -0.00021 -0.00463 -0.00481 0.80660 A38 0.80594 -0.01501 -0.00055 0.00045 -0.00008 0.80586 A39 1.90582 0.00108 -0.00056 0.00083 0.00026 1.90608 A40 1.92973 0.00001 0.00032 -0.00061 -0.00032 1.92942 A41 2.33269 0.00000 -0.00016 -0.00009 -0.00026 2.33243 A42 2.02071 -0.00001 -0.00013 0.00073 0.00060 2.02131 A43 1.92940 0.00009 0.00065 -0.00043 0.00018 1.92958 A44 2.33234 -0.00003 -0.00041 -0.00001 -0.00047 2.33186 A45 2.02120 -0.00007 -0.00020 0.00079 0.00053 2.02173 D1 3.09004 -0.00099 0.00079 0.00248 0.00326 3.09331 D2 -0.03841 -0.00046 0.00100 0.00649 0.00750 -0.03091 D3 -0.91711 -0.00131 -0.00084 0.00094 0.00009 -0.91702 D4 2.23762 -0.00078 -0.00063 0.00495 0.00432 2.24195 D5 1.01987 0.00011 -0.00108 0.01102 0.00993 1.02980 D6 -2.10858 0.00064 -0.00086 0.01504 0.01416 -2.09442 D7 -1.23761 0.00082 0.00138 -0.00208 -0.00070 -1.23831 D8 3.00349 0.00056 0.00142 -0.00194 -0.00051 3.00299 D9 0.87758 0.00105 0.00104 -0.00146 -0.00042 0.87716 D10 1.04811 0.00004 0.00021 -0.00435 -0.00413 1.04398 D11 -0.99397 -0.00021 0.00026 -0.00420 -0.00394 -0.99791 D12 -3.11989 0.00028 -0.00013 -0.00373 -0.00386 -3.12374 D13 2.63657 -0.00008 0.00072 -0.00014 0.00056 2.63713 D14 0.59449 -0.00033 0.00077 0.00000 0.00075 0.59524 D15 -1.53142 0.00016 0.00038 0.00047 0.00084 -1.53058 D16 0.03286 -0.00314 -0.00096 -0.01120 -0.01215 0.02071 D17 -2.18617 -0.00151 -0.00216 -0.00355 -0.00570 -2.19187 D18 2.11214 -0.00097 -0.00108 -0.00262 -0.00371 2.10843 D19 0.00116 -0.00007 -0.00046 -0.00002 -0.00048 0.00068 D20 -3.12643 0.00054 -0.00013 0.00483 0.00471 -3.12172 D21 3.12881 -0.00064 -0.00069 -0.00427 -0.00497 3.12383 D22 0.00122 -0.00003 -0.00036 0.00058 0.00022 0.00143 D23 -3.08768 0.00104 -0.00100 -0.00178 -0.00277 -3.09045 D24 0.91410 0.00139 0.00144 -0.00022 0.00123 0.91533 D25 -1.02121 -0.00021 0.00005 -0.00827 -0.00821 -1.02941 D26 0.04072 0.00046 -0.00131 -0.00635 -0.00766 0.03305 D27 -2.24069 0.00081 0.00114 -0.00480 -0.00366 -2.24435 D28 2.10719 -0.00079 -0.00025 -0.01285 -0.01310 2.09409 D29 -0.87172 -0.00105 -0.00107 -0.00106 -0.00214 -0.87386 D30 1.24435 -0.00084 -0.00165 -0.00085 -0.00251 1.24185 D31 -2.99695 -0.00059 -0.00168 -0.00101 -0.00269 -2.99965 D32 3.11998 -0.00026 0.00115 0.00107 0.00221 3.12219 D33 -1.04713 -0.00005 0.00057 0.00128 0.00184 -1.04529 D34 0.99475 0.00020 0.00053 0.00112 0.00165 0.99640 D35 1.53025 -0.00002 0.00112 -0.00182 -0.00071 1.52955 D36 -2.63686 0.00018 0.00054 -0.00161 -0.00107 -2.63793 D37 -0.59498 0.00043 0.00050 -0.00177 -0.00126 -0.59624 D38 -0.02640 0.00302 -0.00034 0.00878 0.00844 -0.01795 D39 2.19113 0.00132 -0.00002 0.00288 0.00286 2.19399 D40 -2.10613 0.00080 -0.00112 0.00206 0.00093 -2.10519 D41 -0.00393 0.00004 0.00005 0.00164 0.00168 -0.00225 D42 -2.11063 0.00002 0.00043 0.00135 0.00178 -2.10886 D43 2.11421 -0.00020 0.00000 0.00269 0.00270 2.11690 D44 2.10162 0.00003 -0.00028 0.00248 0.00220 2.10382 D45 -0.00508 0.00001 0.00010 0.00220 0.00230 -0.00278 D46 -2.06343 -0.00020 -0.00032 0.00354 0.00322 -2.06021 D47 -2.12306 0.00025 0.00015 0.00120 0.00135 -2.12171 D48 2.05342 0.00023 0.00054 0.00091 0.00145 2.05487 D49 -0.00492 0.00002 0.00011 0.00226 0.00237 -0.00255 D50 -0.01237 0.00023 0.00183 0.00709 0.00893 -0.00344 D51 -2.16895 0.00063 0.00252 0.00406 0.00659 -2.16236 D52 2.15421 -0.00063 -0.00148 0.00267 0.00119 2.15540 D53 -0.00237 -0.00024 -0.00079 -0.00036 -0.00114 -0.00352 D54 -2.08951 -0.00850 -0.00294 -0.00224 -0.00518 -2.09469 D55 2.10110 -0.00519 -0.00068 0.00061 -0.00008 2.10102 D56 -0.00877 0.00119 0.00366 0.00304 0.00670 -0.00207 D57 -3.12459 0.00190 -0.00024 -0.01511 -0.01535 -3.13994 D58 2.18087 -0.00528 0.00215 0.00069 0.00286 2.18372 D59 -0.93495 -0.00457 -0.00175 -0.01746 -0.01920 -0.95415 D60 2.09603 0.00808 -0.00213 0.00172 -0.00039 2.09564 D61 -2.10213 0.00514 -0.00229 0.00507 0.00279 -2.09934 D62 0.01286 -0.00079 -0.00230 -0.00242 -0.00473 0.00813 D63 -3.14011 -0.00215 -0.00352 0.00161 -0.00191 3.14116 D64 -2.16923 0.00544 -0.00241 -0.00706 -0.00948 -2.17871 D65 0.96098 0.00407 -0.00363 -0.00303 -0.00666 0.95432 D66 -0.01886 0.00155 0.00472 0.00443 0.00915 -0.00971 D67 3.13188 0.00265 0.00570 0.00119 0.00689 3.13877 D68 0.01723 -0.00172 -0.00525 -0.00467 -0.00992 0.00731 D69 3.13810 -0.00229 -0.00212 0.00991 0.00780 -3.13728 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.027834 0.001800 NO RMS Displacement 0.005925 0.001200 NO Predicted change in Energy=-3.616966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.791210 1.408480 0.337633 2 6 0 -2.530794 0.765465 -0.106892 3 6 0 -2.536422 -0.580441 -0.106472 4 6 0 -3.802078 -1.212410 0.337460 5 1 0 -3.755764 2.517656 0.378095 6 1 0 -1.675923 1.389325 -0.389612 7 1 0 -1.686375 -1.211602 -0.387584 8 1 0 -3.776976 -2.321416 0.381991 9 6 0 -4.977385 0.866034 -0.439623 10 1 0 -4.927020 1.245757 -1.492875 11 1 0 -5.927561 1.255838 0.009025 12 6 0 -4.984538 -0.660214 -0.438043 13 1 0 -4.940672 -1.042434 -1.490711 14 1 0 -5.937222 -1.040246 0.013856 15 6 0 -4.066630 0.860259 1.944492 16 6 0 -4.073344 -0.654874 1.947857 17 1 0 -5.020057 1.330659 2.269001 18 1 0 -5.029408 -1.116329 2.277599 19 8 0 -2.276255 0.097524 3.325628 20 6 0 -2.920602 -1.042865 2.827897 21 6 0 -2.913251 1.241426 2.827130 22 8 0 -2.443388 2.309564 3.183407 23 8 0 -2.458164 -2.113460 3.186538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483145 0.000000 3 C 2.393225 1.345918 0.000000 4 C 2.620912 2.392823 1.482682 0.000000 5 H 1.110480 2.192245 3.364491 3.730575 0.000000 6 H 2.236893 1.095416 2.168088 3.437760 2.487618 7 H 3.438183 2.168093 1.095432 2.236491 4.333129 8 H 3.730186 3.364641 2.192844 1.110183 4.839120 9 C 1.518349 2.471160 2.856847 2.511002 2.211079 10 H 2.160395 2.809543 3.312412 3.264691 2.547567 11 H 2.166859 3.433938 3.858119 3.273804 2.538720 12 C 2.511016 2.857111 2.471755 1.518070 3.503545 13 H 3.266662 3.315263 2.812468 2.160440 4.191740 14 H 3.272072 3.857321 3.433852 2.166380 4.189283 15 C 1.720000 2.564363 2.936598 2.636000 2.301565 16 C 2.632460 2.935782 2.566697 1.725634 3.553865 17 H 2.290481 3.487226 3.932380 3.417824 2.565721 18 H 3.416323 3.933195 3.490838 2.297762 4.293732 19 O 3.597472 3.506155 3.508080 3.601834 4.090714 20 C 3.601175 3.469148 2.995321 2.647267 4.401856 21 C 2.645055 2.996881 3.473790 3.606908 2.887277 22 O 3.275211 3.635649 4.379964 4.727553 3.104096 23 O 4.722005 4.374948 3.633206 3.276468 5.569413 6 7 8 9 10 6 H 0.000000 7 H 2.600949 0.000000 8 H 4.333520 2.488885 0.000000 9 C 3.343050 3.892304 3.503693 0.000000 10 H 3.436195 4.214507 4.190757 1.120744 0.000000 11 H 4.272371 4.922725 4.190568 1.120744 1.804685 12 C 3.892286 3.344317 2.211391 1.526266 2.179153 13 H 4.217162 3.440343 2.548921 2.179079 2.288232 14 H 4.921816 4.273198 2.538422 2.181934 2.918314 15 C 3.382815 3.923877 3.556454 2.552158 3.564320 16 C 3.923027 3.385536 2.305891 2.971617 4.022412 17 H 4.272575 4.963263 4.294614 2.748516 3.763984 18 H 4.963686 4.276465 2.571799 3.363892 4.450440 19 O 3.978964 3.981170 4.094928 4.697214 5.618093 20 C 4.221035 3.448349 2.889727 4.307079 5.285128 21 C 3.449679 4.225750 4.406651 3.882428 4.766313 22 O 3.768595 5.071850 5.574259 4.650942 5.400716 23 O 5.066582 3.766080 3.106123 5.326622 6.267097 11 12 13 14 15 11 H 0.000000 12 C 2.181838 0.000000 13 H 2.916369 1.120771 0.000000 14 H 2.296109 1.120823 1.804672 0.000000 15 C 2.713961 2.971678 4.023035 3.292171 0.000000 16 C 3.293632 2.553982 3.567382 2.713469 1.515151 17 H 2.436525 3.360495 4.446719 3.398244 1.111578 18 H 3.402982 2.754045 3.770080 2.440174 2.223692 19 O 5.066911 4.698317 5.621009 5.066067 2.386366 20 C 4.719309 3.882346 4.767710 4.125388 2.390746 21 C 4.126499 4.309040 5.288687 4.718574 1.501540 22 O 4.829752 5.328407 6.270542 5.785685 2.504058 23 O 5.786664 4.651030 5.402463 4.829239 3.601784 16 17 18 19 20 16 C 0.000000 17 H 2.223002 0.000000 18 H 1.111634 2.447021 0.000000 19 O 2.386186 3.188343 3.186166 0.000000 20 C 1.501273 3.217715 2.180661 1.401216 0.000000 21 C 2.390583 2.181308 3.215449 1.400991 2.284303 22 O 3.601559 2.904069 4.386882 2.222899 3.404835 23 O 2.504119 4.389434 2.903745 2.222811 1.220101 21 22 23 21 C 0.000000 22 O 1.220091 0.000000 23 O 3.404635 4.423050 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 1.145516 1.310567 0.138553 2 6 0 0.973412 0.671439 1.465812 3 6 0 0.976303 -0.674475 1.464638 4 6 0 1.151988 -1.310337 0.136797 5 1 0 1.092813 2.419750 0.148584 6 1 0 0.839359 1.297895 2.354360 7 1 0 0.843669 -1.303049 2.351922 8 1 0 1.101518 -2.419358 0.142416 9 6 0 2.374893 0.766663 -0.567268 10 1 0 3.291733 1.148439 -0.047923 11 1 0 2.403381 1.153329 -1.618812 12 6 0 2.377535 -0.759599 -0.569785 13 1 0 3.297198 -1.139778 -0.054216 14 1 0 2.404667 -1.142776 -1.622725 15 6 0 -0.163584 0.758730 -0.831051 16 6 0 -0.162739 -0.756418 -0.834015 17 1 0 -0.022908 1.226212 -1.829688 18 1 0 -0.025041 -1.220804 -1.834572 19 8 0 -2.203881 -0.002178 0.145140 20 6 0 -1.468231 -1.143216 -0.201640 21 6 0 -1.472096 1.141083 -0.201588 22 8 0 -2.002711 2.209706 0.053590 23 8 0 -1.996453 -2.213339 0.052262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2888896 0.8635606 0.6517936 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 470.5223902102 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001009 0.001185 0.000987 Ang= 0.21 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) = -0.132556407646 A.U. after 12 cycles NFock= 11 Conv=0.28D-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 -0.009468858 -0.019002507 0.056824804 2 6 -0.000491634 -0.000233839 0.000377673 3 6 -0.000481587 0.000256988 0.000416935 4 6 -0.009760805 0.019568297 0.057415314 5 1 -0.000028509 -0.000225141 0.000287811 6 1 0.000056557 0.000163098 -0.000105043 7 1 0.000048550 -0.000159416 -0.000160391 8 1 -0.000005194 0.000233235 0.000345668 9 6 -0.000056597 -0.000225846 0.000369071 10 1 0.000143858 0.000100307 -0.000213084 11 1 0.000116719 -0.000051480 0.000002357 12 6 -0.000059289 0.000155884 0.000347544 13 1 0.000154039 -0.000106815 -0.000206061 14 1 0.000135218 0.000071000 -0.000015342 15 6 0.008710479 0.019724026 -0.057401703 16 6 0.008936543 -0.020331591 -0.057724229 17 1 0.000485757 -0.000234829 -0.000005370 18 1 0.000647442 0.000256239 -0.000426082 19 8 0.000083635 -0.000018499 0.000673521 20 6 0.000338320 -0.000243584 -0.000407063 21 6 0.000625748 0.000288971 -0.000926420 22 8 -0.000106052 0.000066347 0.000346699 23 8 -0.000024341 -0.000050846 0.000183391 ------------------------------------------------------------------- Cartesian Forces: Max 0.057724229 RMS 0.014766207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045312163 RMS 0.006299196 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.85D-05 DEPred=-3.62D-05 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 5.0454D+00 1.5900D-01 Trust test= 5.12D-01 RLast= 5.30D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00755 0.00877 0.01126 0.01632 0.01914 Eigenvalues --- 0.02093 0.02249 0.02569 0.02752 0.02963 Eigenvalues --- 0.03325 0.03897 0.04402 0.05091 0.05179 Eigenvalues --- 0.05309 0.05488 0.05879 0.06767 0.07419 Eigenvalues --- 0.07903 0.08277 0.08469 0.08949 0.09490 Eigenvalues --- 0.10210 0.11000 0.12194 0.15497 0.15793 Eigenvalues --- 0.15997 0.18725 0.19921 0.20358 0.24387 Eigenvalues --- 0.24955 0.25081 0.25745 0.28868 0.30834 Eigenvalues --- 0.31013 0.31013 0.31208 0.31288 0.31463 Eigenvalues --- 0.32969 0.33104 0.33683 0.33709 0.33791 Eigenvalues --- 0.34435 0.36846 0.41411 0.43060 0.46319 Eigenvalues --- 0.49066 0.50100 0.56341 0.69702 0.96990 Eigenvalues --- 1.009591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.83916321D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.75789 0.36637 -0.20587 0.08997 -0.00837 Iteration 1 RMS(Cart)= 0.00178855 RMS(Int)= 0.00001165 Iteration 2 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000766 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80274 -0.00225 -0.00028 -0.00021 -0.00049 2.80224 R2 2.09850 -0.00022 -0.00023 -0.00009 -0.00032 2.09818 R3 2.86926 -0.00090 -0.00015 0.00001 -0.00014 2.86913 R4 3.25033 -0.04504 0.00000 0.00000 0.00000 3.25033 R5 4.32838 -0.01441 -0.00191 0.00461 0.00272 4.33110 R6 2.54342 -0.00419 -0.00032 0.00033 0.00002 2.54343 R7 2.07004 0.00016 0.00010 0.00028 0.00038 2.07041 R8 2.80186 -0.00217 -0.00030 -0.00004 -0.00034 2.80152 R9 2.07007 0.00017 0.00010 0.00029 0.00039 2.07045 R10 2.09794 -0.00022 -0.00019 -0.00017 -0.00036 2.09758 R11 2.86874 -0.00094 -0.00018 -0.00009 -0.00027 2.86847 R12 3.26097 -0.04531 0.00000 0.00000 0.00000 3.26097 R13 4.34214 -0.01482 -0.00010 0.00012 0.00004 4.34218 R14 2.11790 0.00024 0.00007 0.00057 0.00064 2.11854 R15 2.11790 -0.00012 0.00007 -0.00015 -0.00008 2.11782 R16 2.88423 -0.00202 -0.00009 0.00026 0.00017 2.88440 R17 2.11795 0.00024 0.00006 0.00059 0.00065 2.11860 R18 2.11805 -0.00015 0.00006 -0.00022 -0.00016 2.11789 R19 2.86322 0.00590 0.00039 0.00024 0.00063 2.86385 R20 2.10058 0.00666 -0.00077 -0.00023 -0.00100 2.09958 R21 2.83750 0.00021 -0.00010 0.00083 0.00072 2.83822 R22 2.10068 0.00667 -0.00038 -0.00124 -0.00162 2.09906 R23 2.83699 0.00024 0.00000 0.00059 0.00060 2.83759 R24 2.64791 0.00067 0.00022 0.00001 0.00024 2.64815 R25 2.64749 0.00069 0.00016 0.00022 0.00038 2.64786 R26 2.30566 0.00009 0.00007 -0.00006 0.00001 2.30566 R27 2.30564 0.00012 0.00008 -0.00007 0.00001 2.30565 A1 2.00076 -0.00127 0.00052 0.00025 0.00077 2.00153 A2 1.93434 0.00170 -0.00044 0.00046 0.00001 1.93436 A3 2.33773 0.00071 0.00074 -0.00365 -0.00290 2.33483 A4 1.98278 -0.00041 0.00064 0.00068 0.00132 1.98410 A5 1.59113 0.00008 -0.00031 0.00005 -0.00026 1.59087 A6 1.57118 -0.00101 -0.00124 0.00257 0.00134 1.57251 A7 2.01517 -0.00089 0.00033 0.00001 0.00034 2.01551 A8 2.08708 0.00036 -0.00001 -0.00026 -0.00027 2.08681 A9 2.18078 0.00052 -0.00031 0.00024 -0.00007 2.18071 A10 2.01517 -0.00084 0.00031 0.00024 0.00055 2.01572 A11 2.18077 0.00048 -0.00029 0.00006 -0.00023 2.18054 A12 2.08709 0.00034 0.00000 -0.00031 -0.00031 2.08678 A13 2.00258 -0.00126 0.00051 -0.00007 0.00044 2.00302 A14 1.93576 0.00167 -0.00029 0.00008 -0.00021 1.93555 A15 2.33359 0.00073 0.00011 -0.00179 -0.00169 2.33190 A16 1.98391 -0.00041 0.00054 0.00094 0.00148 1.98539 A17 1.59078 0.00000 -0.00017 -0.00108 -0.00125 1.58953 A18 1.57087 -0.00092 -0.00076 0.00238 0.00163 1.57250 A19 1.90173 0.00032 -0.00001 -0.00071 -0.00071 1.90102 A20 1.91044 0.00047 -0.00007 0.00014 0.00007 1.91051 A21 1.93948 -0.00144 0.00020 0.00022 0.00043 1.93991 A22 1.87178 -0.00018 0.00004 0.00017 0.00020 1.87198 A23 1.91771 0.00074 0.00006 0.00014 0.00019 1.91790 A24 1.92135 0.00014 -0.00023 0.00004 -0.00019 1.92116 A25 1.93973 -0.00146 0.00027 0.00001 0.00027 1.94001 A26 1.90209 0.00035 -0.00002 -0.00087 -0.00089 1.90121 A27 1.91004 0.00045 -0.00009 0.00040 0.00031 1.91035 A28 1.91758 0.00073 0.00007 0.00010 0.00017 1.91775 A29 1.92140 0.00016 -0.00027 0.00015 -0.00011 1.92128 A30 1.87163 -0.00018 0.00004 0.00020 0.00024 1.87187 A31 2.00284 -0.00622 0.00018 -0.00086 -0.00068 2.00216 A32 1.82962 -0.00064 0.00027 -0.00067 -0.00041 1.82922 A33 1.96039 0.00299 0.00187 -0.00276 -0.00088 1.95951 A34 2.00378 -0.00630 -0.00075 0.00070 -0.00005 2.00372 A35 1.83003 -0.00064 -0.00023 0.00037 0.00014 1.83017 A36 1.95975 0.00300 0.00014 0.00111 0.00126 1.96101 A37 0.80660 -0.01508 0.00073 -0.00207 -0.00133 0.80527 A38 0.80586 -0.01503 -0.00001 -0.00025 -0.00024 0.80562 A39 1.90608 0.00092 0.00009 -0.00027 -0.00017 1.90591 A40 1.92942 0.00019 0.00004 -0.00002 -0.00001 1.92940 A41 2.33243 -0.00002 0.00005 0.00018 0.00018 2.33261 A42 2.02131 -0.00017 -0.00008 -0.00029 -0.00043 2.02088 A43 1.92958 0.00019 -0.00023 0.00052 0.00028 1.92986 A44 2.33186 0.00000 0.00017 0.00007 0.00024 2.33211 A45 2.02173 -0.00019 -0.00004 -0.00060 -0.00063 2.02110 D1 3.09331 -0.00109 -0.00077 -0.00077 -0.00154 3.09176 D2 -0.03091 -0.00052 -0.00131 -0.00020 -0.00151 -0.03242 D3 -0.91702 -0.00123 0.00019 0.00083 0.00102 -0.91600 D4 2.24195 -0.00065 -0.00035 0.00140 0.00106 2.24301 D5 1.02980 -0.00026 -0.00171 0.00260 0.00089 1.03069 D6 -2.09442 0.00032 -0.00225 0.00318 0.00092 -2.09350 D7 -1.23831 0.00075 -0.00023 -0.00084 -0.00107 -1.23938 D8 3.00299 0.00052 -0.00023 -0.00071 -0.00094 3.00204 D9 0.87716 0.00097 -0.00004 -0.00099 -0.00103 0.87613 D10 1.04398 0.00015 0.00067 0.00052 0.00119 1.04516 D11 -0.99791 -0.00008 0.00067 0.00064 0.00131 -0.99660 D12 -3.12374 0.00037 0.00087 0.00036 0.00123 -3.12251 D13 2.63713 -0.00021 -0.00020 0.00170 0.00150 2.63863 D14 0.59524 -0.00044 -0.00020 0.00183 0.00162 0.59687 D15 -1.53058 0.00001 -0.00001 0.00155 0.00154 -1.52904 D16 0.02071 -0.00284 0.00211 -0.00401 -0.00191 0.01880 D17 -2.19187 -0.00146 0.00110 -0.00174 -0.00064 -2.19252 D18 2.10843 -0.00103 0.00049 -0.00248 -0.00199 2.10644 D19 0.00068 -0.00002 0.00000 -0.00021 -0.00021 0.00046 D20 -3.12172 0.00059 -0.00074 0.00009 -0.00065 -3.12237 D21 3.12383 -0.00064 0.00057 -0.00083 -0.00025 3.12358 D22 0.00143 -0.00002 -0.00016 -0.00053 -0.00069 0.00075 D23 -3.09045 0.00112 0.00060 0.00116 0.00177 -3.08868 D24 0.91533 0.00127 -0.00035 -0.00017 -0.00053 0.91481 D25 -1.02941 0.00020 0.00111 -0.00265 -0.00154 -1.03096 D26 0.03305 0.00054 0.00129 0.00089 0.00218 0.03523 D27 -2.24435 0.00069 0.00034 -0.00045 -0.00012 -2.24446 D28 2.09409 -0.00038 0.00180 -0.00293 -0.00113 2.09296 D29 -0.87386 -0.00096 0.00062 -0.00004 0.00058 -0.87328 D30 1.24185 -0.00076 0.00086 -0.00048 0.00038 1.24223 D31 -2.99965 -0.00052 0.00084 -0.00051 0.00034 -2.99931 D32 3.12219 -0.00035 -0.00032 -0.00084 -0.00116 3.12103 D33 -1.04529 -0.00014 -0.00008 -0.00128 -0.00136 -1.04665 D34 0.99640 0.00009 -0.00010 -0.00131 -0.00141 0.99500 D35 1.52955 0.00005 0.00019 -0.00071 -0.00053 1.52902 D36 -2.63793 0.00026 0.00043 -0.00115 -0.00073 -2.63866 D37 -0.59624 0.00050 0.00041 -0.00118 -0.00077 -0.59701 D38 -0.01795 0.00284 -0.00115 0.00170 0.00055 -0.01740 D39 2.19399 0.00140 -0.00047 -0.00104 -0.00151 2.19248 D40 -2.10519 0.00097 0.00005 -0.00006 -0.00001 -2.10520 D41 -0.00225 0.00002 -0.00039 0.00071 0.00032 -0.00193 D42 -2.10886 0.00005 -0.00059 0.00173 0.00114 -2.10772 D43 2.11690 -0.00026 -0.00051 0.00133 0.00082 2.11772 D44 2.10382 -0.00002 -0.00023 0.00006 -0.00017 2.10365 D45 -0.00278 0.00001 -0.00042 0.00108 0.00065 -0.00213 D46 -2.06021 -0.00030 -0.00035 0.00068 0.00033 -2.05988 D47 -2.12171 0.00029 -0.00029 0.00037 0.00008 -2.12163 D48 2.05487 0.00032 -0.00048 0.00138 0.00090 2.05577 D49 -0.00255 0.00001 -0.00041 0.00099 0.00058 -0.00197 D50 -0.00344 0.00004 -0.00154 0.00479 0.00324 -0.00020 D51 -2.16236 0.00066 -0.00109 0.00267 0.00158 -2.16078 D52 2.15540 -0.00053 0.00114 0.00027 0.00141 2.15681 D53 -0.00352 0.00009 0.00160 -0.00185 -0.00025 -0.00377 D54 -2.09469 -0.00843 0.00052 -0.00389 -0.00336 -2.09805 D55 2.10102 -0.00530 -0.00141 -0.00026 -0.00166 2.09936 D56 -0.00207 0.00067 -0.00371 -0.00272 -0.00643 -0.00850 D57 -3.13994 0.00240 0.00476 0.00268 0.00744 -3.13250 D58 2.18372 -0.00566 -0.00213 -0.00595 -0.00809 2.17563 D59 -0.95415 -0.00393 0.00633 -0.00055 0.00578 -0.94837 D60 2.09564 0.00837 -0.00012 -0.00104 -0.00117 2.09446 D61 -2.09934 0.00519 -0.00087 0.00081 -0.00006 -2.09940 D62 0.00813 -0.00083 0.00095 0.00591 0.00686 0.01499 D63 3.14116 -0.00234 0.00193 -0.01435 -0.01242 3.12874 D64 -2.17871 0.00560 0.00195 0.00411 0.00606 -2.17265 D65 0.95432 0.00408 0.00293 -0.01616 -0.01322 0.94109 D66 -0.00971 0.00127 -0.00334 -0.00784 -0.01118 -0.02089 D67 3.13877 0.00249 -0.00413 0.00845 0.00432 -3.14010 D68 0.00731 -0.00122 0.00443 0.00657 0.01101 0.01831 D69 -3.13728 -0.00261 -0.00237 0.00223 -0.00014 -3.13742 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.010790 0.001800 NO RMS Displacement 0.001788 0.001200 NO Predicted change in Energy=-1.288724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792063 1.409408 0.336814 2 6 0 -2.531725 0.765968 -0.106446 3 6 0 -2.537446 -0.579945 -0.106029 4 6 0 -3.802961 -1.212488 0.336884 5 1 0 -3.756557 2.518352 0.378919 6 1 0 -1.676353 1.389820 -0.388444 7 1 0 -1.687077 -1.211075 -0.387043 8 1 0 -3.777307 -2.321223 0.383068 9 6 0 -4.977897 0.866333 -0.440381 10 1 0 -4.926970 1.246437 -1.493828 11 1 0 -5.928271 1.255820 0.008016 12 6 0 -4.984929 -0.660007 -0.438887 13 1 0 -4.939754 -1.042466 -1.491780 14 1 0 -5.937950 -1.039990 0.012137 15 6 0 -4.066298 0.859538 1.943312 16 6 0 -4.072781 -0.655924 1.947861 17 1 0 -5.018246 1.329147 2.271477 18 1 0 -5.027721 -1.116856 2.278694 19 8 0 -2.277192 0.097452 3.327667 20 6 0 -2.917421 -1.043358 2.825251 21 6 0 -2.910414 1.241059 2.823163 22 8 0 -2.443271 2.309161 3.183125 23 8 0 -2.460435 -2.113466 3.192248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482884 0.000000 3 C 2.393261 1.345926 0.000000 4 C 2.621918 2.393089 1.482502 0.000000 5 H 1.110311 2.192406 3.364648 3.731365 0.000000 6 H 2.236651 1.095616 2.168228 3.438105 2.487906 7 H 3.438293 2.168148 1.095637 2.236300 4.333367 8 H 3.730946 3.364795 2.192833 1.109993 4.839621 9 C 1.518277 2.470899 2.856451 2.511197 2.211807 10 H 2.160052 2.809427 3.312323 3.265152 2.548493 11 H 2.166814 3.433596 3.857556 3.273781 2.539271 12 C 2.511398 2.856945 2.471311 1.517927 3.504237 13 H 3.266900 3.314844 2.811639 2.159912 4.192720 14 H 3.272583 3.857191 3.433516 2.166424 4.189845 15 C 1.720000 2.562261 2.934161 2.635004 2.301071 16 C 2.634364 2.935441 2.565442 1.725634 3.554941 17 H 2.291918 3.486327 3.930845 3.417525 2.566679 18 H 3.417567 3.932419 3.489506 2.297783 4.294152 19 O 3.600176 3.507825 3.509540 3.603984 4.091991 20 C 3.601857 3.466594 2.991912 2.646650 4.401643 21 C 2.643403 2.991944 3.469198 3.605290 2.884747 22 O 3.275711 3.634632 4.378852 4.727775 3.103555 23 O 4.726243 4.379224 3.638166 3.281347 5.572117 6 7 8 9 10 6 H 0.000000 7 H 2.600917 0.000000 8 H 4.333713 2.488887 0.000000 9 C 3.343191 3.892038 3.504283 0.000000 10 H 3.436414 4.214409 4.191976 1.121082 0.000000 11 H 4.272463 4.922334 4.190769 1.120701 1.805056 12 C 3.892429 3.343978 2.212148 1.526357 2.179630 13 H 4.217007 3.439299 2.549815 2.179543 2.288940 14 H 4.921956 4.273001 2.539198 2.181867 2.918520 15 C 3.380846 3.921567 3.554591 2.552068 3.564321 16 C 3.922532 3.384014 2.304149 2.973248 4.024157 17 H 4.271663 4.961567 4.293160 2.751363 3.767320 18 H 4.962733 4.274919 2.570493 3.365842 4.452778 19 O 3.980038 3.982405 4.095241 4.699274 5.620348 20 C 4.217634 3.443938 2.887317 4.307764 5.285441 21 C 3.443757 4.220775 4.404023 3.881446 4.764761 22 O 3.766890 5.070502 5.573188 4.651438 5.401114 23 O 5.070419 3.771434 3.109470 5.330366 6.271527 11 12 13 14 15 11 H 0.000000 12 C 2.181745 0.000000 13 H 2.916963 1.121114 0.000000 14 H 2.295835 1.120741 1.805039 0.000000 15 C 2.714656 2.971158 4.022487 3.292526 0.000000 16 C 3.295544 2.555112 3.568219 2.715399 1.515483 17 H 2.440651 3.362131 4.448911 3.400483 1.111049 18 H 3.405373 2.756047 3.772234 2.443708 2.223275 19 O 5.068755 4.700268 5.622786 5.068300 2.387072 20 C 4.721043 3.882801 4.767241 4.127616 2.391390 21 C 4.127073 4.307974 5.286912 4.719219 1.501920 22 O 4.830742 5.328692 6.270611 5.786602 2.504547 23 O 5.789413 4.655185 5.406864 4.833069 3.602414 16 17 18 19 20 16 C 0.000000 17 H 2.222418 0.000000 18 H 1.110774 2.446032 0.000000 19 O 2.386542 3.185277 3.184384 0.000000 20 C 1.501590 3.216972 2.181167 1.401343 0.000000 21 C 2.390773 2.180613 3.215463 1.401189 2.284429 22 O 3.601793 2.902072 4.385769 2.222640 3.404743 23 O 2.504512 4.386547 2.901511 2.222628 1.220104 21 22 23 21 C 0.000000 22 O 1.220097 0.000000 23 O 3.404635 4.422669 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 1.148244 1.310271 0.136781 2 6 0 0.974216 0.672467 1.464134 3 6 0 0.975470 -0.673458 1.464435 4 6 0 1.151237 -1.311646 0.137923 5 1 0 1.095432 2.419296 0.144839 6 1 0 0.840054 1.300110 2.352074 7 1 0 0.841796 -1.300806 2.352684 8 1 0 1.097657 -2.420325 0.144569 9 6 0 2.376749 0.763387 -0.568101 10 1 0 3.293973 1.145001 -0.048586 11 1 0 2.406057 1.148484 -1.620153 12 6 0 2.377506 -0.762970 -0.568705 13 1 0 3.296289 -1.143935 -0.051403 14 1 0 2.405117 -1.147350 -1.621107 15 6 0 -0.161735 0.757305 -0.830991 16 6 0 -0.163945 -0.758176 -0.832530 17 1 0 -0.024382 1.222666 -1.830493 18 1 0 -0.028283 -1.223363 -1.832038 19 8 0 -2.205304 0.000717 0.143438 20 6 0 -1.468752 -1.142039 -0.196212 21 6 0 -1.468428 1.142388 -0.198513 22 8 0 -1.999774 2.211916 0.051325 23 8 0 -2.003309 -2.210752 0.050274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2894034 0.8632042 0.6514308 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 470.5056288684 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000432 0.000045 0.000683 Ang= 0.09 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) = -0.132558379969 A.U. after 11 cycles NFock= 10 Conv=0.91D-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 -0.009688509 -0.019490820 0.057089794 2 6 -0.000192577 -0.000171040 0.000140200 3 6 -0.000188877 0.000164088 0.000210802 4 6 -0.009730781 0.019653082 0.057664983 5 1 -0.000063765 -0.000157143 0.000188147 6 1 -0.000018549 0.000070500 -0.000089699 7 1 -0.000024427 -0.000073904 -0.000115128 8 1 -0.000049953 0.000098614 0.000134884 9 6 -0.000033785 -0.000121108 0.000114055 10 1 0.000077678 -0.000011477 -0.000043149 11 1 0.000110154 -0.000035102 0.000001789 12 6 -0.000006329 0.000109239 0.000163865 13 1 0.000084459 0.000002467 -0.000036688 14 1 0.000117281 0.000051524 -0.000001990 15 6 0.009529063 0.019576600 -0.057258638 16 6 0.009881011 -0.019719986 -0.058558657 17 1 0.000218705 -0.000026805 -0.000038892 18 1 0.000312057 -0.000016522 -0.000199248 19 8 0.000440826 -0.000015178 -0.000393721 20 6 -0.000977848 -0.000031964 0.001196903 21 6 -0.000236146 0.000123721 0.000317435 22 8 0.000114430 0.000086575 -0.000072759 23 8 0.000325885 -0.000065360 -0.000414287 ------------------------------------------------------------------- Cartesian Forces: Max 0.058558657 RMS 0.014847658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045093116 RMS 0.006271273 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -1.97D-06 DEPred=-1.29D-05 R= 1.53D-01 Trust test= 1.53D-01 RLast= 3.17D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00751 0.01113 0.01236 0.01448 0.02073 Eigenvalues --- 0.02206 0.02534 0.02738 0.02965 0.03013 Eigenvalues --- 0.03882 0.04368 0.04399 0.05019 0.05163 Eigenvalues --- 0.05482 0.05637 0.05896 0.06927 0.07422 Eigenvalues --- 0.07869 0.08276 0.08493 0.08949 0.09498 Eigenvalues --- 0.10250 0.10996 0.12064 0.15443 0.15784 Eigenvalues --- 0.15998 0.17653 0.19822 0.20362 0.24416 Eigenvalues --- 0.24972 0.25106 0.25759 0.28943 0.30792 Eigenvalues --- 0.31013 0.31013 0.31182 0.31213 0.31471 Eigenvalues --- 0.32936 0.33166 0.33684 0.33714 0.33925 Eigenvalues --- 0.34208 0.36872 0.41253 0.43060 0.46020 Eigenvalues --- 0.49076 0.50068 0.57100 0.70292 0.96992 Eigenvalues --- 1.010751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.79951110D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.44991 0.48290 0.14569 -0.18482 0.10633 Iteration 1 RMS(Cart)= 0.00137668 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Iteration 1 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80224 -0.00197 0.00011 -0.00018 -0.00007 2.80217 R2 2.09818 -0.00015 0.00003 -0.00028 -0.00025 2.09794 R3 2.86913 -0.00086 -0.00021 0.00011 -0.00010 2.86903 R4 3.25033 -0.04485 0.00000 0.00000 0.00000 3.25033 R5 4.33110 -0.01446 -0.00174 0.00151 -0.00021 4.33089 R6 2.54343 -0.00423 -0.00038 0.00042 0.00005 2.54348 R7 2.07041 0.00005 -0.00014 0.00029 0.00015 2.07057 R8 2.80152 -0.00199 0.00004 -0.00020 -0.00016 2.80136 R9 2.07045 0.00005 -0.00015 0.00031 0.00017 2.07062 R10 2.09758 -0.00009 0.00006 -0.00025 -0.00018 2.09740 R11 2.86847 -0.00092 -0.00014 -0.00007 -0.00022 2.86825 R12 3.26097 -0.04509 0.00000 0.00000 0.00000 3.26097 R13 4.34218 -0.01491 -0.00011 -0.00081 -0.00091 4.34127 R14 2.11854 0.00004 -0.00032 0.00048 0.00017 2.11870 R15 2.11782 -0.00010 0.00015 -0.00035 -0.00020 2.11762 R16 2.88440 -0.00212 -0.00033 0.00029 -0.00004 2.88436 R17 2.11860 0.00004 -0.00033 0.00050 0.00017 2.11877 R18 2.11789 -0.00012 0.00018 -0.00041 -0.00024 2.11766 R19 2.86385 0.00563 0.00015 -0.00007 0.00007 2.86392 R20 2.09958 0.00695 0.00003 -0.00091 -0.00089 2.09869 R21 2.83822 -0.00001 -0.00043 0.00063 0.00020 2.83841 R22 2.09906 0.00718 0.00039 -0.00084 -0.00045 2.09861 R23 2.83759 -0.00008 -0.00032 0.00048 0.00015 2.83775 R24 2.64815 0.00049 0.00010 0.00001 0.00012 2.64827 R25 2.64786 0.00048 -0.00002 0.00013 0.00012 2.64798 R26 2.30566 0.00005 0.00010 -0.00010 0.00000 2.30566 R27 2.30565 0.00010 0.00011 -0.00009 0.00002 2.30567 A1 2.00153 -0.00129 -0.00024 0.00048 0.00024 2.00176 A2 1.93436 0.00171 -0.00010 -0.00017 -0.00027 1.93408 A3 2.33483 0.00089 0.00143 -0.00134 0.00009 2.33493 A4 1.98410 -0.00049 -0.00029 0.00072 0.00043 1.98454 A5 1.59087 0.00000 0.00003 -0.00093 -0.00091 1.58996 A6 1.57251 -0.00105 -0.00094 0.00146 0.00052 1.57303 A7 2.01551 -0.00091 -0.00003 0.00023 0.00020 2.01571 A8 2.08681 0.00041 0.00026 -0.00054 -0.00028 2.08653 A9 2.18071 0.00050 -0.00022 0.00031 0.00009 2.18081 A10 2.01572 -0.00092 -0.00013 0.00013 0.00001 2.01573 A11 2.18054 0.00050 -0.00014 0.00032 0.00018 2.18071 A12 2.08678 0.00041 0.00027 -0.00044 -0.00017 2.08661 A13 2.00302 -0.00132 -0.00010 0.00059 0.00049 2.00351 A14 1.93555 0.00175 0.00004 -0.00013 -0.00009 1.93545 A15 2.33190 0.00088 0.00064 -0.00103 -0.00039 2.33151 A16 1.98539 -0.00049 -0.00047 0.00100 0.00054 1.98593 A17 1.58953 0.00006 0.00046 -0.00083 -0.00036 1.58916 A18 1.57250 -0.00110 -0.00073 0.00053 -0.00019 1.57230 A19 1.90102 0.00041 0.00048 -0.00092 -0.00044 1.90058 A20 1.91051 0.00043 0.00000 -0.00006 -0.00006 1.91045 A21 1.93991 -0.00146 -0.00011 0.00021 0.00010 1.94001 A22 1.87198 -0.00019 -0.00019 0.00045 0.00026 1.87224 A23 1.91790 0.00066 0.00003 -0.00001 0.00002 1.91792 A24 1.92116 0.00020 -0.00020 0.00032 0.00012 1.92127 A25 1.94001 -0.00146 0.00000 0.00012 0.00013 1.94014 A26 1.90121 0.00039 0.00051 -0.00097 -0.00046 1.90075 A27 1.91035 0.00045 -0.00008 0.00001 -0.00007 1.91028 A28 1.91775 0.00067 0.00000 0.00018 0.00019 1.91793 A29 1.92128 0.00019 -0.00022 0.00015 -0.00007 1.92121 A30 1.87187 -0.00019 -0.00022 0.00051 0.00028 1.87216 A31 2.00216 -0.00610 0.00054 -0.00010 0.00045 2.00262 A32 1.82922 -0.00056 0.00039 -0.00025 0.00015 1.82936 A33 1.95951 0.00284 0.00156 -0.00091 0.00065 1.96016 A34 2.00372 -0.00622 -0.00018 0.00020 0.00003 2.00375 A35 1.83017 -0.00063 -0.00021 -0.00003 -0.00024 1.82993 A36 1.96101 0.00278 -0.00035 -0.00050 -0.00084 1.96016 A37 0.80527 -0.01493 0.00077 -0.00081 -0.00003 0.80524 A38 0.80562 -0.01482 0.00010 0.00022 0.00034 0.80595 A39 1.90591 0.00101 0.00026 -0.00046 -0.00020 1.90571 A40 1.92940 0.00015 -0.00004 0.00037 0.00035 1.92975 A41 2.33261 -0.00006 -0.00006 0.00000 -0.00005 2.33256 A42 2.02088 -0.00010 0.00024 -0.00032 -0.00006 2.02082 A43 1.92986 0.00007 -0.00037 0.00041 0.00005 1.92991 A44 2.33211 -0.00002 0.00000 0.00008 0.00008 2.33219 A45 2.02110 -0.00007 0.00039 -0.00049 -0.00009 2.02101 D1 3.09176 -0.00101 0.00044 -0.00110 -0.00066 3.09110 D2 -0.03242 -0.00044 0.00049 -0.00178 -0.00129 -0.03371 D3 -0.91600 -0.00126 -0.00027 0.00018 -0.00009 -0.91608 D4 2.24301 -0.00070 -0.00021 -0.00050 -0.00071 2.24229 D5 1.03069 -0.00021 -0.00076 0.00125 0.00049 1.03118 D6 -2.09350 0.00036 -0.00070 0.00056 -0.00014 -2.09363 D7 -1.23938 0.00084 0.00013 -0.00008 0.00005 -1.23933 D8 3.00204 0.00059 0.00009 -0.00007 0.00003 3.00207 D9 0.87613 0.00101 0.00041 -0.00056 -0.00015 0.87598 D10 1.04516 0.00015 -0.00055 0.00107 0.00052 1.04568 D11 -0.99660 -0.00010 -0.00059 0.00108 0.00049 -0.99611 D12 -3.12251 0.00032 -0.00026 0.00059 0.00032 -3.12219 D13 2.63863 -0.00032 -0.00094 0.00070 -0.00024 2.63839 D14 0.59687 -0.00056 -0.00098 0.00072 -0.00026 0.59661 D15 -1.52904 -0.00014 -0.00066 0.00022 -0.00044 -1.52948 D16 0.01880 -0.00280 0.00137 -0.00161 -0.00024 0.01856 D17 -2.19252 -0.00144 0.00066 -0.00025 0.00041 -2.19211 D18 2.10644 -0.00092 0.00097 -0.00099 -0.00002 2.10642 D19 0.00046 0.00002 0.00003 0.00027 0.00030 0.00076 D20 -3.12237 0.00061 0.00026 -0.00082 -0.00056 -3.12294 D21 3.12358 -0.00058 -0.00003 0.00099 0.00096 3.12454 D22 0.00075 0.00000 0.00020 -0.00010 0.00010 0.00084 D23 -3.08868 0.00100 -0.00066 0.00152 0.00086 -3.08782 D24 0.91481 0.00125 0.00006 -0.00031 -0.00026 0.91455 D25 -1.03096 0.00025 0.00066 -0.00018 0.00047 -1.03048 D26 0.03523 0.00045 -0.00088 0.00256 0.00167 0.03691 D27 -2.24446 0.00070 -0.00017 0.00072 0.00056 -2.24391 D28 2.09296 -0.00030 0.00043 0.00085 0.00129 2.09425 D29 -0.87328 -0.00100 0.00006 -0.00005 0.00002 -0.87326 D30 1.24223 -0.00083 0.00041 -0.00038 0.00003 1.24226 D31 -2.99931 -0.00058 0.00039 -0.00032 0.00007 -2.99924 D32 3.12103 -0.00031 0.00059 -0.00165 -0.00106 3.11997 D33 -1.04665 -0.00013 0.00093 -0.00198 -0.00105 -1.04770 D34 0.99500 0.00011 0.00091 -0.00192 -0.00101 0.99399 D35 1.52902 0.00012 0.00041 -0.00099 -0.00058 1.52843 D36 -2.63866 0.00029 0.00075 -0.00132 -0.00058 -2.63923 D37 -0.59701 0.00054 0.00073 -0.00126 -0.00053 -0.59755 D38 -0.01740 0.00286 -0.00020 0.00039 0.00020 -0.01721 D39 2.19248 0.00151 0.00066 -0.00043 0.00023 2.19271 D40 -2.10520 0.00099 0.00019 0.00058 0.00076 -2.10444 D41 -0.00193 -0.00001 -0.00034 0.00040 0.00007 -0.00186 D42 -2.10772 0.00000 -0.00098 0.00142 0.00044 -2.10728 D43 2.11772 -0.00029 -0.00058 0.00060 0.00002 2.11774 D44 2.10365 0.00000 0.00021 -0.00062 -0.00041 2.10325 D45 -0.00213 0.00000 -0.00043 0.00040 -0.00004 -0.00217 D46 -2.05988 -0.00028 -0.00003 -0.00043 -0.00045 -2.06033 D47 -2.12163 0.00028 -0.00013 0.00013 0.00000 -2.12163 D48 2.05577 0.00029 -0.00078 0.00114 0.00037 2.05614 D49 -0.00197 0.00000 -0.00037 0.00032 -0.00005 -0.00203 D50 -0.00020 -0.00004 -0.00196 0.00151 -0.00045 -0.00066 D51 -2.16078 0.00080 -0.00126 0.00204 0.00078 -2.16001 D52 2.15681 -0.00066 0.00066 0.00010 0.00076 2.15757 D53 -0.00377 0.00019 0.00136 0.00063 0.00199 -0.00178 D54 -2.09805 -0.00808 0.00148 -0.00038 0.00111 -2.09694 D55 2.09936 -0.00505 -0.00065 0.00073 0.00009 2.09945 D56 -0.00850 0.00088 0.00100 0.00037 0.00138 -0.00712 D57 -3.13250 0.00198 -0.00276 0.00048 -0.00228 -3.13478 D58 2.17563 -0.00534 0.00293 -0.00049 0.00244 2.17807 D59 -0.94837 -0.00424 -0.00083 -0.00039 -0.00122 -0.94959 D60 2.09446 0.00841 0.00035 0.00112 0.00146 2.09593 D61 -2.09940 0.00512 -0.00032 0.00084 0.00052 -2.09889 D62 0.01499 -0.00120 -0.00335 -0.00145 -0.00480 0.01019 D63 3.12874 -0.00186 0.00876 0.00114 0.00990 3.13863 D64 -2.17265 0.00526 -0.00277 -0.00137 -0.00415 -2.17680 D65 0.94109 0.00460 0.00933 0.00122 0.01055 0.95164 D66 -0.02089 0.00178 0.00409 0.00174 0.00584 -0.01505 D67 -3.14010 0.00231 -0.00563 -0.00034 -0.00598 3.13711 D68 0.01831 -0.00166 -0.00317 -0.00131 -0.00448 0.01383 D69 -3.13742 -0.00254 -0.00014 -0.00139 -0.00154 -3.13896 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.010704 0.001800 NO RMS Displacement 0.001376 0.001200 NO Predicted change in Energy=-9.173429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792349 1.409217 0.337430 2 6 0 -2.531984 0.765617 -0.105389 3 6 0 -2.537584 -0.580321 -0.104903 4 6 0 -3.803221 -1.212927 0.337290 5 1 0 -3.756797 2.518006 0.380121 6 1 0 -1.676768 1.389660 -0.387748 7 1 0 -1.687275 -1.211596 -0.386113 8 1 0 -3.777735 -2.321523 0.384530 9 6 0 -4.977709 0.866023 -0.440306 10 1 0 -4.925817 1.246277 -1.493746 11 1 0 -5.928211 1.255503 0.007559 12 6 0 -4.984660 -0.660297 -0.438958 13 1 0 -4.938520 -1.042884 -1.491856 14 1 0 -5.937796 -1.040255 0.011535 15 6 0 -4.067245 0.860351 1.944159 16 6 0 -4.073848 -0.655152 1.947711 17 1 0 -5.018743 1.330077 2.271872 18 1 0 -5.028651 -1.116153 2.278050 19 8 0 -2.275981 0.097532 3.325626 20 6 0 -2.919568 -1.042915 2.826514 21 6 0 -2.910736 1.241436 2.823553 22 8 0 -2.442110 2.309313 3.182281 23 8 0 -2.457731 -2.113293 3.186583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482845 0.000000 3 C 2.393399 1.345950 0.000000 4 C 2.622166 2.393041 1.482417 0.000000 5 H 1.110180 2.192430 3.364723 3.731467 0.000000 6 H 2.236504 1.095697 2.168371 3.438160 2.487832 7 H 3.438533 2.168343 1.095724 2.236188 4.333585 8 H 3.731066 3.364870 2.193013 1.109895 4.839576 9 C 1.518226 2.470591 2.856330 2.511197 2.211961 10 H 2.159746 2.808737 3.311948 3.265056 2.548584 11 H 2.166645 3.433235 3.857364 3.273752 2.539243 12 C 2.511428 2.856592 2.471067 1.517813 3.504304 13 H 3.266923 3.314269 2.811067 2.159535 4.192934 14 H 3.272470 3.856734 3.433153 2.166181 4.189729 15 C 1.720000 2.562547 2.934970 2.636326 2.300090 16 C 2.633224 2.934476 2.564943 1.725633 3.553419 17 H 2.291806 3.486253 3.931264 3.418622 2.565620 18 H 3.416423 3.931308 3.488695 2.297301 4.292652 19 O 3.598501 3.504817 3.506629 3.602766 4.089928 20 C 3.601422 3.466564 2.992175 2.646882 4.400676 21 C 2.643143 2.991414 3.468991 3.605820 2.883715 22 O 3.275134 3.633160 4.377748 4.727872 3.102266 23 O 4.723024 4.373868 3.631840 3.277114 5.568907 6 7 8 9 10 6 H 0.000000 7 H 2.601278 0.000000 8 H 4.333977 2.489147 0.000000 9 C 3.342630 3.891837 3.504389 0.000000 10 H 3.435129 4.213804 4.192280 1.121170 0.000000 11 H 4.271890 4.922103 4.190677 1.120594 1.805214 12 C 3.891927 3.343571 2.212345 1.526336 2.179693 13 H 4.216082 3.438273 2.550130 2.179729 2.289196 14 H 4.921410 4.272517 2.539022 2.181702 2.918596 15 C 3.381174 3.922675 3.555359 2.552381 3.564445 16 C 3.921941 3.384094 2.303912 2.972132 4.023047 17 H 4.271526 4.962224 4.293757 2.751898 3.767697 18 H 4.961925 4.274536 2.569654 3.364681 4.451752 19 O 3.977159 3.979623 4.093549 4.698102 5.618504 20 C 4.218229 3.444992 2.886966 4.307215 5.284891 21 C 3.443414 4.220922 4.403998 3.881506 4.764414 22 O 3.765185 5.069518 5.572787 4.651396 5.400377 23 O 5.065217 3.764414 3.104396 5.327376 6.267666 11 12 13 14 15 11 H 0.000000 12 C 2.181733 0.000000 13 H 2.917245 1.121203 0.000000 14 H 2.295782 1.120616 1.805199 0.000000 15 C 2.714730 2.972081 4.023384 3.293371 0.000000 16 C 3.294459 2.554564 3.567719 2.715029 1.515521 17 H 2.441272 3.363235 4.450059 3.401802 1.110580 18 H 3.404275 2.755335 3.771694 2.443234 2.223140 19 O 5.068457 4.699291 5.621191 5.068199 2.387252 20 C 4.720293 3.882564 4.767020 4.127203 2.391262 21 C 4.127369 4.308332 5.287039 4.719815 1.502023 22 O 4.831385 5.328838 6.270314 5.787319 2.504696 23 O 5.787850 4.652001 5.402581 4.831479 3.602320 16 17 18 19 20 16 C 0.000000 17 H 2.222395 0.000000 18 H 1.110538 2.446258 0.000000 19 O 2.386945 3.186269 3.185536 0.000000 20 C 1.501671 3.216404 2.180460 1.401406 0.000000 21 C 2.391019 2.180803 3.215799 1.401252 2.284371 22 O 3.602053 2.902893 4.386530 2.222638 3.404699 23 O 2.504558 4.387741 2.903334 2.222637 1.220103 21 22 23 21 C 0.000000 22 O 1.220105 0.000000 23 O 3.404587 4.422635 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 1.146120 1.311114 0.137706 2 6 0 0.971473 0.671999 1.464303 3 6 0 0.974007 -0.673949 1.463701 4 6 0 1.152011 -1.311046 0.137057 5 1 0 1.091608 2.419921 0.146317 6 1 0 0.836465 1.299046 2.352637 7 1 0 0.840601 -1.302229 2.351439 8 1 0 1.098711 -2.419648 0.142230 9 6 0 2.375925 0.765904 -0.566095 10 1 0 3.291965 1.148243 -0.044838 11 1 0 2.406059 1.151793 -1.617719 12 6 0 2.378360 -0.760429 -0.567674 13 1 0 3.296765 -1.140944 -0.049179 14 1 0 2.407591 -1.143987 -1.620199 15 6 0 -0.162553 0.758497 -0.832030 16 6 0 -0.162245 -0.757022 -0.834333 17 1 0 -0.024824 1.224850 -1.830496 18 1 0 -0.025061 -1.221407 -1.833744 19 8 0 -2.204378 -0.001645 0.143729 20 6 0 -1.467844 -1.143041 -0.200758 21 6 0 -1.469937 1.141328 -0.199369 22 8 0 -2.002128 2.209903 0.052779 23 8 0 -1.997468 -2.212730 0.052054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2893176 0.8637891 0.6517752 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 470.5439157743 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000285 0.000186 -0.000559 Ang= -0.07 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) = -0.132567858635 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 -0.009688811 -0.019442755 0.057165569 2 6 -0.000098331 -0.000157358 0.000100754 3 6 -0.000102460 0.000166689 0.000075021 4 6 -0.009684724 0.019883507 0.057829148 5 1 -0.000056026 -0.000054797 0.000093760 6 1 -0.000036296 0.000021694 -0.000051407 7 1 -0.000045724 -0.000019229 -0.000077741 8 1 -0.000040140 0.000052298 0.000104482 9 6 0.000012574 -0.000085992 0.000040752 10 1 0.000038827 -0.000037002 -0.000006941 11 1 0.000048454 -0.000024242 0.000007506 12 6 -0.000003613 0.000078230 0.000039459 13 1 0.000040250 0.000042914 -0.000005279 14 1 0.000039784 0.000020324 0.000003714 15 6 0.009823440 0.019278000 -0.057424989 16 6 0.009716812 -0.019778155 -0.057768359 17 1 -0.000002672 0.000074708 0.000052102 18 1 0.000091372 -0.000034953 -0.000200040 19 8 -0.000022543 -0.000010332 -0.000061591 20 6 0.000001348 -0.000021598 -0.000000067 21 6 -0.000057514 0.000054362 0.000076969 22 8 0.000024988 0.000072734 -0.000014215 23 8 0.000001003 -0.000079048 0.000021394 ------------------------------------------------------------------- Cartesian Forces: Max 0.057829148 RMS 0.014823575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045141458 RMS 0.006272765 Search for a local minimum. Step number 18 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 9 10 11 12 13 14 15 16 17 18 DE= -9.48D-06 DEPred=-9.17D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D+00 5.9179D-02 Trust test= 1.03D+00 RLast= 1.97D-02 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00784 0.01101 0.01322 0.01848 0.02075 Eigenvalues --- 0.02223 0.02484 0.02720 0.02824 0.03223 Eigenvalues --- 0.03887 0.04339 0.04417 0.04730 0.05172 Eigenvalues --- 0.05456 0.05840 0.06160 0.06978 0.07451 Eigenvalues --- 0.07969 0.08287 0.08533 0.08992 0.09501 Eigenvalues --- 0.10328 0.10955 0.12407 0.15042 0.15766 Eigenvalues --- 0.15998 0.16516 0.19820 0.20362 0.24437 Eigenvalues --- 0.24986 0.25194 0.25824 0.29412 0.30748 Eigenvalues --- 0.31009 0.31013 0.31050 0.31228 0.31579 Eigenvalues --- 0.33155 0.33319 0.33684 0.33737 0.33978 Eigenvalues --- 0.34213 0.36889 0.41059 0.43058 0.46742 Eigenvalues --- 0.49076 0.50089 0.55760 0.70191 0.96999 Eigenvalues --- 1.009471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.75988260D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.08236 -0.05886 -0.05277 -0.02896 0.05824 Iteration 1 RMS(Cart)= 0.00060041 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000293 Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80217 -0.00191 -0.00011 -0.00010 -0.00020 2.80197 R2 2.09794 -0.00005 -0.00010 -0.00008 -0.00018 2.09776 R3 2.86903 -0.00082 -0.00003 0.00001 -0.00002 2.86901 R4 3.25033 -0.04482 0.00000 0.00000 0.00000 3.25033 R5 4.33089 -0.01446 -0.00070 -0.00046 -0.00114 4.32974 R6 2.54348 -0.00427 -0.00006 -0.00005 -0.00010 2.54338 R7 2.07057 0.00000 0.00006 -0.00003 0.00003 2.07060 R8 2.80136 -0.00189 -0.00010 -0.00009 -0.00019 2.80117 R9 2.07062 0.00000 0.00006 -0.00004 0.00003 2.07065 R10 2.09740 -0.00005 -0.00010 -0.00006 -0.00015 2.09725 R11 2.86825 -0.00078 -0.00006 0.00004 -0.00003 2.86822 R12 3.26097 -0.04514 0.00000 0.00000 0.00000 3.26098 R13 4.34127 -0.01477 -0.00006 -0.00136 -0.00141 4.33986 R14 2.11870 0.00000 0.00006 -0.00002 0.00004 2.11874 R15 2.11762 -0.00005 -0.00004 -0.00015 -0.00019 2.11743 R16 2.88436 -0.00211 0.00000 -0.00028 -0.00028 2.88408 R17 2.11877 -0.00001 0.00006 -0.00003 0.00003 2.11879 R18 2.11766 -0.00004 -0.00004 -0.00013 -0.00017 2.11749 R19 2.86392 0.00555 0.00009 -0.00051 -0.00043 2.86349 R20 2.09869 0.00724 -0.00032 0.00025 -0.00008 2.09861 R21 2.83841 -0.00012 0.00003 -0.00005 -0.00002 2.83840 R22 2.09861 0.00723 -0.00023 0.00014 -0.00010 2.09851 R23 2.83775 -0.00012 0.00005 -0.00008 -0.00003 2.83772 R24 2.64827 0.00041 0.00006 0.00002 0.00007 2.64835 R25 2.64798 0.00041 0.00007 0.00003 0.00010 2.64809 R26 2.30566 0.00008 0.00001 0.00004 0.00005 2.30571 R27 2.30567 0.00007 0.00001 0.00004 0.00005 2.30571 A1 2.00176 -0.00132 0.00023 0.00039 0.00063 2.00239 A2 1.93408 0.00177 -0.00016 -0.00035 -0.00051 1.93357 A3 2.33493 0.00086 0.00021 0.00007 0.00028 2.33521 A4 1.98454 -0.00052 0.00025 0.00007 0.00031 1.98485 A5 1.58996 0.00007 -0.00017 -0.00066 -0.00083 1.58914 A6 1.57303 -0.00109 -0.00039 0.00049 0.00010 1.57313 A7 2.01571 -0.00093 0.00010 0.00008 0.00018 2.01589 A8 2.08653 0.00044 -0.00006 -0.00026 -0.00032 2.08621 A9 2.18081 0.00048 -0.00004 0.00020 0.00016 2.18096 A10 2.01573 -0.00092 0.00011 0.00008 0.00018 2.01591 A11 2.18071 0.00047 -0.00004 0.00019 0.00014 2.18086 A12 2.08661 0.00043 -0.00006 -0.00025 -0.00030 2.08631 A13 2.00351 -0.00132 0.00020 0.00037 0.00058 2.00408 A14 1.93545 0.00174 -0.00012 -0.00044 -0.00056 1.93489 A15 2.33151 0.00093 0.00010 0.00033 0.00044 2.33194 A16 1.98593 -0.00052 0.00025 0.00016 0.00041 1.98634 A17 1.58916 0.00003 -0.00018 -0.00054 -0.00072 1.58845 A18 1.57230 -0.00109 -0.00028 0.00013 -0.00015 1.57215 A19 1.90058 0.00043 -0.00010 -0.00021 -0.00031 1.90027 A20 1.91045 0.00046 -0.00005 0.00004 -0.00001 1.91044 A21 1.94001 -0.00148 0.00007 0.00013 0.00020 1.94021 A22 1.87224 -0.00021 0.00008 0.00033 0.00040 1.87265 A23 1.91792 0.00066 0.00003 -0.00035 -0.00033 1.91759 A24 1.92127 0.00019 -0.00002 0.00007 0.00004 1.92132 A25 1.94014 -0.00147 0.00008 0.00007 0.00015 1.94028 A26 1.90075 0.00044 -0.00011 -0.00020 -0.00031 1.90044 A27 1.91028 0.00044 -0.00006 0.00013 0.00007 1.91036 A28 1.91793 0.00064 0.00004 -0.00040 -0.00036 1.91758 A29 1.92121 0.00020 -0.00004 0.00009 0.00005 1.92126 A30 1.87216 -0.00021 0.00009 0.00031 0.00040 1.87256 A31 2.00262 -0.00616 0.00000 0.00065 0.00066 2.00328 A32 1.82936 -0.00058 -0.00001 0.00019 0.00018 1.82954 A33 1.96016 0.00283 0.00029 -0.00045 -0.00016 1.96000 A34 2.00375 -0.00620 -0.00019 0.00065 0.00046 2.00421 A35 1.82993 -0.00060 -0.00001 0.00013 0.00012 1.83004 A36 1.96016 0.00286 0.00017 -0.00011 0.00006 1.96023 A37 0.80524 -0.01489 0.00026 0.00021 0.00049 0.80573 A38 0.80595 -0.01491 -0.00001 0.00060 0.00060 0.80656 A39 1.90571 0.00104 -0.00003 0.00018 0.00014 1.90585 A40 1.92975 0.00009 0.00003 -0.00021 -0.00019 1.92956 A41 2.33256 -0.00006 0.00004 -0.00005 -0.00001 2.33254 A42 2.02082 -0.00004 -0.00005 0.00026 0.00020 2.02102 A43 1.92991 0.00007 0.00003 -0.00027 -0.00024 1.92967 A44 2.33219 -0.00005 0.00005 0.00000 0.00004 2.33223 A45 2.02101 -0.00003 -0.00007 0.00027 0.00020 2.02121 D1 3.09110 -0.00099 -0.00036 -0.00010 -0.00046 3.09064 D2 -0.03371 -0.00042 -0.00067 -0.00107 -0.00174 -0.03545 D3 -0.91608 -0.00126 0.00004 0.00002 0.00006 -0.91602 D4 2.24229 -0.00069 -0.00026 -0.00095 -0.00121 2.24108 D5 1.03118 -0.00024 -0.00061 0.00044 -0.00016 1.03102 D6 -2.09363 0.00033 -0.00092 -0.00052 -0.00144 -2.09507 D7 -1.23933 0.00084 -0.00002 0.00053 0.00051 -1.23882 D8 3.00207 0.00058 -0.00003 0.00024 0.00021 3.00228 D9 0.87598 0.00100 -0.00001 0.00004 0.00003 0.87601 D10 1.04568 0.00013 0.00038 0.00083 0.00121 1.04689 D11 -0.99611 -0.00012 0.00037 0.00054 0.00090 -0.99520 D12 -3.12219 0.00030 0.00039 0.00034 0.00072 -3.12147 D13 2.63839 -0.00028 0.00003 0.00032 0.00035 2.63874 D14 0.59661 -0.00053 0.00002 0.00003 0.00005 0.59665 D15 -1.52948 -0.00011 0.00004 -0.00017 -0.00013 -1.52962 D16 0.01856 -0.00285 0.00062 -0.00084 -0.00022 0.01834 D17 -2.19211 -0.00150 0.00029 -0.00071 -0.00041 -2.19252 D18 2.10642 -0.00095 0.00005 -0.00078 -0.00072 2.10569 D19 0.00076 -0.00001 0.00001 -0.00019 -0.00018 0.00057 D20 -3.12294 0.00059 -0.00041 -0.00122 -0.00162 -3.12456 D21 3.12454 -0.00062 0.00034 0.00083 0.00117 3.12570 D22 0.00084 -0.00002 -0.00008 -0.00019 -0.00028 0.00057 D23 -3.08782 0.00097 0.00034 0.00047 0.00081 -3.08701 D24 0.91455 0.00127 -0.00009 0.00032 0.00023 0.91478 D25 -1.03048 0.00023 0.00042 0.00037 0.00078 -1.02970 D26 0.03691 0.00040 0.00074 0.00143 0.00217 0.03908 D27 -2.24391 0.00070 0.00030 0.00129 0.00159 -2.24232 D28 2.09425 -0.00034 0.00081 0.00133 0.00215 2.09639 D29 -0.87326 -0.00101 0.00016 -0.00024 -0.00008 -0.87334 D30 1.24226 -0.00086 0.00019 -0.00083 -0.00063 1.24162 D31 -2.99924 -0.00060 0.00020 -0.00049 -0.00028 -2.99953 D32 3.11997 -0.00028 -0.00025 -0.00050 -0.00075 3.11922 D33 -1.04770 -0.00013 -0.00022 -0.00109 -0.00130 -1.04900 D34 0.99399 0.00012 -0.00020 -0.00075 -0.00095 0.99303 D35 1.52843 0.00017 0.00007 0.00003 0.00010 1.52854 D36 -2.63923 0.00032 0.00010 -0.00055 -0.00045 -2.63969 D37 -0.59755 0.00058 0.00011 -0.00022 -0.00010 -0.59765 D38 -0.01721 0.00278 -0.00049 0.00002 -0.00047 -0.01768 D39 2.19271 0.00143 -0.00031 0.00020 -0.00011 2.19260 D40 -2.10444 0.00089 -0.00006 0.00035 0.00029 -2.10415 D41 -0.00186 0.00002 -0.00010 0.00009 -0.00001 -0.00187 D42 -2.10728 -0.00001 -0.00004 0.00056 0.00052 -2.10676 D43 2.11774 -0.00026 -0.00015 0.00036 0.00021 2.11796 D44 2.10325 0.00003 -0.00016 -0.00032 -0.00048 2.10276 D45 -0.00217 0.00000 -0.00011 0.00015 0.00004 -0.00212 D46 -2.06033 -0.00025 -0.00021 -0.00005 -0.00026 -2.06059 D47 -2.12163 0.00029 -0.00007 -0.00009 -0.00016 -2.12180 D48 2.05614 0.00026 -0.00001 0.00038 0.00036 2.05650 D49 -0.00203 0.00001 -0.00012 0.00018 0.00006 -0.00197 D50 -0.00066 -0.00001 -0.00035 0.00077 0.00042 -0.00024 D51 -2.16001 0.00069 -0.00044 0.00041 -0.00004 -2.16004 D52 2.15757 -0.00069 0.00001 0.00074 0.00076 2.15833 D53 -0.00178 0.00000 -0.00008 0.00038 0.00030 -0.00148 D54 -2.09694 -0.00820 0.00006 -0.00018 -0.00011 -2.09706 D55 2.09945 -0.00508 -0.00015 -0.00056 -0.00071 2.09874 D56 -0.00712 0.00088 0.00004 0.00008 0.00011 -0.00701 D57 -3.13478 0.00214 -0.00036 0.00002 -0.00035 -3.13513 D58 2.17807 -0.00543 0.00021 0.00074 0.00096 2.17903 D59 -0.94959 -0.00418 -0.00019 0.00068 0.00050 -0.94909 D60 2.09593 0.00827 -0.00011 0.00000 -0.00012 2.09581 D61 -2.09889 0.00511 -0.00013 0.00056 0.00042 -2.09846 D62 0.01019 -0.00089 0.00010 -0.00074 -0.00063 0.00956 D63 3.13863 -0.00219 0.00067 -0.00121 -0.00053 3.13810 D64 -2.17680 0.00547 0.00024 -0.00156 -0.00133 -2.17813 D65 0.95164 0.00418 0.00081 -0.00203 -0.00123 0.95042 D66 -0.01505 0.00147 -0.00008 0.00081 0.00072 -0.01433 D67 3.13711 0.00251 -0.00054 0.00119 0.00064 3.13775 D68 0.01383 -0.00147 0.00003 -0.00055 -0.00052 0.01332 D69 -3.13896 -0.00248 0.00035 -0.00050 -0.00015 -3.13911 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003490 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-9.250069D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792315 1.409399 0.337712 2 6 0 -2.532248 0.765683 -0.105431 3 6 0 -2.537820 -0.580203 -0.105100 4 6 0 -3.803055 -1.213087 0.337502 5 1 0 -3.757108 2.518077 0.381115 6 1 0 -1.677578 1.389930 -0.389056 7 1 0 -1.688101 -1.211562 -0.387959 8 1 0 -3.777698 -2.321573 0.385504 9 6 0 -4.977477 0.865896 -0.440088 10 1 0 -4.924990 1.245841 -1.493631 11 1 0 -5.928008 1.255337 0.007501 12 6 0 -4.984367 -0.660277 -0.438783 13 1 0 -4.937554 -1.042462 -1.491812 14 1 0 -5.937536 -1.040305 0.011358 15 6 0 -4.067186 0.860192 1.944328 16 6 0 -4.073791 -0.655083 1.947827 17 1 0 -5.018473 1.330556 2.271600 18 1 0 -5.028602 -1.116542 2.277318 19 8 0 -2.275962 0.097481 3.325622 20 6 0 -2.919846 -1.043042 2.826955 21 6 0 -2.910757 1.241502 2.823715 22 8 0 -2.442055 2.309467 3.182166 23 8 0 -2.458510 -2.113529 3.187435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482738 0.000000 3 C 2.393398 1.345897 0.000000 4 C 2.622508 2.393047 1.482316 0.000000 5 H 1.110085 2.192691 3.364878 3.731701 0.000000 6 H 2.236220 1.095713 2.168425 3.438202 2.488036 7 H 3.438568 2.168387 1.095739 2.235917 4.333874 8 H 3.731307 3.365013 2.193253 1.109815 4.839695 9 C 1.518215 2.470057 2.855757 2.511192 2.212098 10 H 2.159519 2.807644 3.310746 3.264677 2.548962 11 H 2.166554 3.432739 3.856846 3.273750 2.539075 12 C 2.511472 2.856112 2.470496 1.517799 3.504331 13 H 3.266550 3.313146 2.809872 2.159303 4.192701 14 H 3.272542 3.856322 3.432685 2.166156 4.189638 15 C 1.720000 2.562514 2.934937 2.636312 2.299644 16 C 2.633209 2.934417 2.565019 1.725634 3.553001 17 H 2.291202 3.485782 3.931074 3.418785 2.564212 18 H 3.416264 3.930910 3.488205 2.296557 4.292172 19 O 3.598342 3.504897 3.506805 3.602563 4.089401 20 C 3.601666 3.467075 2.992843 2.646951 4.400534 21 C 2.643019 2.991584 3.469243 3.605892 2.883097 22 O 3.274789 3.633139 4.377840 4.727877 3.101414 23 O 4.723450 4.374731 3.632928 3.277303 5.568982 6 7 8 9 10 6 H 0.000000 7 H 2.601513 0.000000 8 H 4.334247 2.489334 0.000000 9 C 3.341639 3.890828 3.504430 0.000000 10 H 3.433152 4.211744 4.192120 1.121190 0.000000 11 H 4.271010 4.921258 4.190585 1.120495 1.805418 12 C 3.891102 3.342434 2.212556 1.526190 2.179339 13 H 4.214266 3.435990 2.550629 2.179346 2.288338 14 H 4.920733 4.271590 2.539003 2.181540 2.918339 15 C 3.381646 3.923235 3.554907 2.552274 3.564284 16 C 3.922364 3.384831 2.303413 2.971896 4.022647 17 H 4.271323 4.962559 4.293591 2.751516 3.767344 18 H 4.961987 4.274539 2.568234 3.364071 4.451028 19 O 3.978357 3.981188 4.092838 4.697789 5.617943 20 C 4.219633 3.446921 2.886388 4.307140 5.284605 21 C 3.444512 4.222234 4.403631 3.881343 4.764099 22 O 3.766112 5.070689 5.572414 4.651128 5.399940 23 O 5.067087 3.767031 3.103926 5.327391 6.267477 11 12 13 14 15 11 H 0.000000 12 C 2.181561 0.000000 13 H 2.916988 1.121217 0.000000 14 H 2.295664 1.120526 1.805406 0.000000 15 C 2.714792 2.971913 4.023020 3.293398 0.000000 16 C 3.294342 2.554424 3.567529 2.715116 1.515294 17 H 2.441117 3.363147 4.449835 3.402109 1.110539 18 H 3.403940 2.754513 3.770958 2.442652 2.223214 19 O 5.068333 4.698979 5.620606 5.068139 2.387087 20 C 4.720265 3.882499 4.766854 4.127232 2.391175 21 C 4.127354 4.308192 5.286603 4.719892 1.502014 22 O 4.831310 5.328603 6.269690 5.787347 2.504734 23 O 5.787802 4.652026 5.402610 4.831449 3.602245 16 17 18 19 20 16 C 0.000000 17 H 2.222615 0.000000 18 H 1.110483 2.447125 0.000000 19 O 2.386810 3.186347 3.185879 0.000000 20 C 1.501655 3.216616 2.180448 1.401445 0.000000 21 C 2.390996 2.180649 3.216238 1.401306 2.284564 22 O 3.602044 2.902642 4.387085 2.222848 3.404964 23 O 2.504561 4.387925 2.903045 2.222832 1.220131 21 22 23 21 C 0.000000 22 O 1.220131 0.000000 23 O 3.404857 4.423030 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 1.146106 1.311232 0.137159 2 6 0 0.972094 0.672342 1.463829 3 6 0 0.974625 -0.673553 1.463650 4 6 0 1.151747 -1.311270 0.137299 5 1 0 1.091223 2.419933 0.144880 6 1 0 0.838706 1.299823 2.352121 7 1 0 0.843079 -1.301687 2.351787 8 1 0 1.097721 -2.419757 0.142295 9 6 0 2.375682 0.765424 -0.566556 10 1 0 3.291690 1.147495 -0.045002 11 1 0 2.405896 1.151014 -1.618181 12 6 0 2.377981 -0.760764 -0.567689 13 1 0 3.296269 -1.140835 -0.048632 14 1 0 2.407287 -1.144649 -1.619997 15 6 0 -0.162730 0.758164 -0.832099 16 6 0 -0.162519 -0.757129 -0.834010 17 1 0 -0.024864 1.224898 -1.830322 18 1 0 -0.024827 -1.222226 -1.832959 19 8 0 -2.204255 -0.001436 0.144309 20 6 0 -1.468164 -1.143063 -0.200517 21 6 0 -1.469905 1.141500 -0.199331 22 8 0 -2.001728 2.210276 0.052859 23 8 0 -1.997979 -2.212752 0.052033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2892617 0.8638297 0.6517497 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 470.5464478733 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 -0.000083 0.000054 Ang= 0.01 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) = -0.132569111182 A.U. after 9 cycles NFock= 8 Conv=0.55D-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 -0.009733087 -0.019575514 0.057238531 2 6 -0.000002499 -0.000050056 0.000012102 3 6 -0.000006738 0.000060175 -0.000002983 4 6 -0.009719404 0.019996124 0.057898913 5 1 -0.000029217 -0.000006034 0.000042290 6 1 -0.000006576 -0.000004864 -0.000016848 7 1 -0.000012918 0.000005621 -0.000031436 8 1 -0.000021107 0.000011162 0.000046162 9 6 0.000022208 0.000022055 -0.000007777 10 1 -0.000000714 -0.000006397 -0.000003847 11 1 -0.000005594 0.000005071 0.000010153 12 6 0.000004347 -0.000024238 -0.000010249 13 1 -0.000000053 0.000007747 -0.000005493 14 1 -0.000004773 -0.000007783 0.000006207 15 6 0.009811661 0.019461575 -0.057419230 16 6 0.009693717 -0.019907670 -0.057763889 17 1 -0.000055718 0.000029373 0.000099216 18 1 0.000043192 -0.000010166 -0.000132070 19 8 -0.000007669 -0.000004699 -0.000006822 20 6 0.000041666 0.000007820 -0.000003789 21 6 0.000005323 -0.000002524 0.000058849 22 8 -0.000002008 -0.000021723 -0.000015208 23 8 -0.000014037 0.000014945 0.000007218 ------------------------------------------------------------------- Cartesian Forces: Max 0.057898913 RMS 0.014842055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045130748 RMS 0.006271000 Search for a local minimum. Step number 19 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 9 10 11 12 13 14 15 16 17 18 19 DE= -1.25D-06 DEPred=-9.25D-07 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 7.11D-03 DXNew= 5.0454D+00 2.1338D-02 Trust test= 1.35D+00 RLast= 7.11D-03 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00773 0.01069 0.01314 0.01625 0.02033 Eigenvalues --- 0.02104 0.02327 0.02673 0.02805 0.03218 Eigenvalues --- 0.03813 0.04317 0.04443 0.04578 0.05173 Eigenvalues --- 0.05454 0.05883 0.06208 0.07218 0.07487 Eigenvalues --- 0.07933 0.08283 0.08486 0.08857 0.09504 Eigenvalues --- 0.10113 0.11060 0.12314 0.14591 0.15831 Eigenvalues --- 0.15998 0.16486 0.19829 0.20367 0.24299 Eigenvalues --- 0.24916 0.25010 0.26100 0.29988 0.30670 Eigenvalues --- 0.31013 0.31016 0.31169 0.31355 0.31831 Eigenvalues --- 0.33192 0.33549 0.33684 0.33925 0.34288 Eigenvalues --- 0.34524 0.36947 0.41046 0.43058 0.46631 Eigenvalues --- 0.49075 0.50304 0.56955 0.69707 0.96999 Eigenvalues --- 1.022861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.75473913D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44365 -0.42124 0.00246 -0.01292 -0.01195 Iteration 1 RMS(Cart)= 0.00054374 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000279 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80197 -0.00180 -0.00009 0.00005 -0.00004 2.80193 R2 2.09776 -0.00001 -0.00008 0.00001 -0.00007 2.09769 R3 2.86901 -0.00073 -0.00002 0.00007 0.00006 2.86907 R4 3.25033 -0.04481 0.00000 0.00000 0.00000 3.25033 R5 4.32974 -0.01441 -0.00030 0.00036 0.00007 4.32982 R6 2.54338 -0.00421 -0.00004 -0.00003 -0.00006 2.54331 R7 2.07060 0.00000 0.00002 -0.00001 0.00001 2.07061 R8 2.80117 -0.00179 -0.00008 0.00007 -0.00001 2.80116 R9 2.07065 -0.00001 0.00002 -0.00001 0.00001 2.07066 R10 2.09725 -0.00001 -0.00007 -0.00001 -0.00008 2.09717 R11 2.86822 -0.00071 -0.00002 0.00007 0.00005 2.86827 R12 3.26098 -0.04513 0.00000 0.00000 0.00000 3.26098 R13 4.33986 -0.01470 -0.00064 -0.00026 -0.00089 4.33898 R14 2.11874 0.00000 0.00003 0.00002 0.00005 2.11879 R15 2.11743 0.00001 -0.00009 0.00007 -0.00002 2.11741 R16 2.88408 -0.00196 -0.00012 0.00023 0.00011 2.88419 R17 2.11879 0.00000 0.00003 0.00003 0.00005 2.11885 R18 2.11749 0.00001 -0.00008 0.00005 -0.00003 2.11746 R19 2.86349 0.00559 -0.00018 -0.00027 -0.00045 2.86304 R20 2.09861 0.00722 -0.00005 0.00014 0.00009 2.09870 R21 2.83840 -0.00010 0.00002 0.00016 0.00018 2.83857 R22 2.09851 0.00722 -0.00009 -0.00002 -0.00012 2.09839 R23 2.83772 -0.00010 0.00000 0.00010 0.00010 2.83782 R24 2.64835 0.00035 0.00004 -0.00009 -0.00005 2.64830 R25 2.64809 0.00035 0.00005 -0.00006 -0.00001 2.64808 R26 2.30571 -0.00002 0.00002 -0.00004 -0.00001 2.30570 R27 2.30571 -0.00002 0.00002 -0.00005 -0.00003 2.30569 A1 2.00239 -0.00136 0.00027 0.00015 0.00043 2.00282 A2 1.93357 0.00183 -0.00021 -0.00011 -0.00032 1.93325 A3 2.33521 0.00086 -0.00001 0.00009 0.00008 2.33529 A4 1.98485 -0.00055 0.00016 -0.00001 0.00015 1.98500 A5 1.58914 0.00009 -0.00038 -0.00041 -0.00079 1.58835 A6 1.57313 -0.00112 0.00017 0.00028 0.00046 1.57359 A7 2.01589 -0.00095 0.00008 -0.00006 0.00002 2.01591 A8 2.08621 0.00048 -0.00015 0.00006 -0.00009 2.08613 A9 2.18096 0.00046 0.00008 0.00000 0.00008 2.18104 A10 2.01591 -0.00094 0.00008 -0.00002 0.00006 2.01597 A11 2.18086 0.00046 0.00007 -0.00001 0.00005 2.18091 A12 2.08631 0.00048 -0.00014 0.00004 -0.00010 2.08620 A13 2.00408 -0.00136 0.00025 0.00016 0.00041 2.00449 A14 1.93489 0.00180 -0.00024 -0.00017 -0.00041 1.93449 A15 2.33194 0.00094 0.00012 0.00036 0.00047 2.33242 A16 1.98634 -0.00055 0.00021 0.00005 0.00026 1.98660 A17 1.58845 0.00005 -0.00035 -0.00027 -0.00063 1.58782 A18 1.57215 -0.00112 0.00004 -0.00016 -0.00012 1.57203 A19 1.90027 0.00044 -0.00016 0.00006 -0.00010 1.90017 A20 1.91044 0.00047 0.00000 -0.00002 -0.00002 1.91042 A21 1.94021 -0.00151 0.00009 -0.00004 0.00005 1.94027 A22 1.87265 -0.00023 0.00018 -0.00002 0.00016 1.87281 A23 1.91759 0.00068 -0.00014 0.00000 -0.00013 1.91746 A24 1.92132 0.00020 0.00002 0.00002 0.00004 1.92136 A25 1.94028 -0.00150 0.00006 -0.00013 -0.00007 1.94022 A26 1.90044 0.00046 -0.00016 0.00012 -0.00004 1.90040 A27 1.91036 0.00045 0.00005 -0.00004 0.00001 1.91037 A28 1.91758 0.00066 -0.00015 0.00006 -0.00009 1.91748 A29 1.92126 0.00022 0.00002 0.00002 0.00004 1.92130 A30 1.87256 -0.00023 0.00018 -0.00002 0.00016 1.87271 A31 2.00328 -0.00618 0.00029 -0.00010 0.00019 2.00347 A32 1.82954 -0.00063 0.00007 -0.00009 -0.00002 1.82952 A33 1.96000 0.00289 -0.00015 -0.00026 -0.00041 1.95959 A34 2.00421 -0.00621 0.00025 0.00019 0.00044 2.00466 A35 1.83004 -0.00063 0.00006 0.00005 0.00010 1.83014 A36 1.96023 0.00290 0.00004 0.00005 0.00009 1.96031 A37 0.80573 -0.01491 0.00013 -0.00016 -0.00002 0.80571 A38 0.80656 -0.01493 0.00027 0.00009 0.00037 0.80693 A39 1.90585 0.00099 0.00006 -0.00014 -0.00008 1.90578 A40 1.92956 0.00015 -0.00008 0.00006 -0.00001 1.92955 A41 2.33254 -0.00006 -0.00001 -0.00001 -0.00002 2.33252 A42 2.02102 -0.00010 0.00008 -0.00005 0.00003 2.02105 A43 1.92967 0.00014 -0.00010 0.00012 0.00002 1.92969 A44 2.33223 -0.00006 0.00002 -0.00004 -0.00002 2.33222 A45 2.02121 -0.00010 0.00008 -0.00008 0.00000 2.02121 D1 3.09064 -0.00098 -0.00022 -0.00030 -0.00051 3.09013 D2 -0.03545 -0.00040 -0.00075 -0.00036 -0.00111 -0.03656 D3 -0.91602 -0.00128 0.00005 -0.00027 -0.00022 -0.91624 D4 2.24108 -0.00069 -0.00048 -0.00034 -0.00081 2.24027 D5 1.03102 -0.00022 0.00008 0.00012 0.00020 1.03121 D6 -2.09507 0.00037 -0.00045 0.00005 -0.00040 -2.09547 D7 -1.23882 0.00083 0.00019 0.00004 0.00024 -1.23858 D8 3.00228 0.00060 0.00006 0.00004 0.00011 3.00239 D9 0.87601 0.00101 -0.00002 0.00006 0.00004 0.87605 D10 1.04689 0.00011 0.00053 0.00015 0.00068 1.04757 D11 -0.99520 -0.00013 0.00040 0.00015 0.00055 -0.99465 D12 -3.12147 0.00028 0.00031 0.00017 0.00048 -3.12099 D13 2.63874 -0.00029 0.00019 -0.00018 0.00002 2.63876 D14 0.59665 -0.00053 0.00006 -0.00017 -0.00011 0.59654 D15 -1.52962 -0.00012 -0.00002 -0.00016 -0.00018 -1.52979 D16 0.01834 -0.00287 -0.00030 -0.00047 -0.00076 0.01758 D17 -2.19252 -0.00149 -0.00026 -0.00028 -0.00054 -2.19306 D18 2.10569 -0.00091 -0.00041 -0.00027 -0.00068 2.10501 D19 0.00057 -0.00001 -0.00009 0.00008 0.00000 0.00057 D20 -3.12456 0.00061 -0.00069 -0.00014 -0.00083 -3.12540 D21 3.12570 -0.00064 0.00047 0.00015 0.00063 3.12633 D22 0.00057 -0.00001 -0.00013 -0.00007 -0.00021 0.00036 D23 -3.08701 0.00096 0.00039 0.00035 0.00074 -3.08628 D24 0.91478 0.00128 0.00010 0.00029 0.00038 0.91516 D25 -1.02970 0.00021 0.00022 0.00046 0.00068 -1.02902 D26 0.03908 0.00037 0.00096 0.00056 0.00152 0.04060 D27 -2.24232 0.00069 0.00067 0.00050 0.00117 -2.24115 D28 2.09639 -0.00038 0.00080 0.00067 0.00146 2.09786 D29 -0.87334 -0.00102 -0.00005 -0.00042 -0.00046 -0.87380 D30 1.24162 -0.00085 -0.00030 -0.00035 -0.00065 1.24098 D31 -2.99953 -0.00062 -0.00015 -0.00033 -0.00048 -3.00001 D32 3.11922 -0.00027 -0.00036 -0.00054 -0.00090 3.11833 D33 -1.04900 -0.00010 -0.00061 -0.00047 -0.00108 -1.05008 D34 0.99303 0.00013 -0.00046 -0.00045 -0.00091 0.99212 D35 1.52854 0.00018 0.00001 -0.00017 -0.00016 1.52838 D36 -2.63969 0.00035 -0.00025 -0.00010 -0.00034 -2.64003 D37 -0.59765 0.00058 -0.00009 -0.00008 -0.00017 -0.59782 D38 -0.01768 0.00281 -0.00009 -0.00051 -0.00060 -0.01828 D39 2.19260 0.00143 -0.00005 -0.00033 -0.00038 2.19223 D40 -2.10415 0.00085 0.00016 -0.00028 -0.00012 -2.10427 D41 -0.00187 0.00002 0.00003 0.00026 0.00029 -0.00159 D42 -2.10676 -0.00002 0.00029 0.00015 0.00044 -2.10632 D43 2.11796 -0.00026 0.00015 0.00013 0.00028 2.11824 D44 2.10276 0.00004 -0.00020 0.00031 0.00011 2.10288 D45 -0.00212 0.00000 0.00006 0.00021 0.00027 -0.00185 D46 -2.06059 -0.00024 -0.00008 0.00019 0.00011 -2.06048 D47 -2.12180 0.00029 -0.00005 0.00030 0.00025 -2.12155 D48 2.05650 0.00025 0.00021 0.00020 0.00041 2.05691 D49 -0.00197 0.00001 0.00007 0.00018 0.00024 -0.00172 D50 -0.00024 -0.00002 0.00036 0.00077 0.00113 0.00089 D51 -2.16004 0.00067 0.00012 0.00055 0.00067 -2.15938 D52 2.15833 -0.00069 0.00040 0.00031 0.00071 2.15904 D53 -0.00148 0.00000 0.00016 0.00009 0.00025 -0.00123 D54 -2.09706 -0.00822 -0.00017 -0.00007 -0.00023 -2.09729 D55 2.09874 -0.00505 -0.00036 0.00032 -0.00003 2.09871 D56 -0.00701 0.00088 0.00000 -0.00001 -0.00001 -0.00702 D57 -3.13513 0.00216 -0.00020 0.00012 -0.00009 -3.13522 D58 2.17903 -0.00547 0.00031 -0.00036 -0.00004 2.17898 D59 -0.94909 -0.00418 0.00011 -0.00023 -0.00012 -0.94921 D60 2.09581 0.00829 -0.00005 0.00008 0.00001 2.09582 D61 -2.09846 0.00511 0.00023 0.00032 0.00054 -2.09792 D62 0.00956 -0.00088 -0.00027 -0.00014 -0.00041 0.00915 D63 3.13810 -0.00219 -0.00034 -0.00009 -0.00043 3.13768 D64 -2.17813 0.00550 -0.00065 -0.00044 -0.00109 -2.17922 D65 0.95042 0.00419 -0.00072 -0.00039 -0.00111 0.94931 D66 -0.01433 0.00146 0.00028 0.00014 0.00042 -0.01391 D67 3.13775 0.00251 0.00034 0.00010 0.00043 3.13818 D68 0.01332 -0.00146 -0.00017 -0.00008 -0.00025 0.01307 D69 -3.13911 -0.00249 -0.00001 -0.00018 -0.00019 -3.13930 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002199 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-2.900150D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792446 1.409526 0.337773 2 6 0 -2.532459 0.765923 -0.105692 3 6 0 -2.537859 -0.579930 -0.105255 4 6 0 -3.802838 -1.213018 0.337767 5 1 0 -3.757640 2.518157 0.381713 6 1 0 -1.678175 1.390333 -0.390145 7 1 0 -1.688411 -1.211253 -0.389023 8 1 0 -3.777465 -2.321422 0.386667 9 6 0 -4.977474 0.865752 -0.440101 10 1 0 -4.924840 1.245642 -1.493686 11 1 0 -5.928089 1.255012 0.007437 12 6 0 -4.984063 -0.660481 -0.438894 13 1 0 -4.936671 -1.042504 -1.491986 14 1 0 -5.937270 -1.040765 0.010911 15 6 0 -4.067011 0.860262 1.944422 16 6 0 -4.073982 -0.654772 1.947939 17 1 0 -5.017985 1.331074 2.272114 18 1 0 -5.028874 -1.116418 2.276717 19 8 0 -2.275843 0.097125 3.325713 20 6 0 -2.920299 -1.043158 2.827312 21 6 0 -2.910370 1.241292 2.823811 22 8 0 -2.441345 2.309133 3.182164 23 8 0 -2.459630 -2.113813 3.188120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482718 0.000000 3 C 2.393366 1.345864 0.000000 4 C 2.622565 2.393058 1.482310 0.000000 5 H 1.110047 2.192934 3.364989 3.731708 0.000000 6 H 2.236152 1.095720 2.168445 3.438239 2.488358 7 H 3.438558 2.168390 1.095744 2.235851 4.334079 8 H 3.731299 3.365138 2.193491 1.109772 4.839623 9 C 1.518246 2.469797 2.855494 2.511201 2.212197 10 H 2.159494 2.807160 3.310307 3.264677 2.549269 11 H 2.166557 3.432537 3.856602 3.273681 2.538989 12 C 2.511592 2.855874 2.470166 1.517825 3.504461 13 H 3.266454 3.312470 2.809145 2.159316 4.192752 14 H 3.272772 3.856223 3.432471 2.166173 4.189774 15 C 1.720000 2.562560 2.934900 2.636213 2.299214 16 C 2.633102 2.934633 2.565323 1.725634 3.552551 17 H 2.291240 3.485857 3.931266 3.419165 2.563446 18 H 3.415941 3.930797 3.488089 2.296088 4.291528 19 O 3.598648 3.505378 3.506935 3.602223 4.089530 20 C 3.601959 3.467809 2.993457 2.646802 4.400575 21 C 2.643246 2.991785 3.469156 3.605628 2.883071 22 O 3.274955 3.633152 4.377571 4.727558 3.101427 23 O 4.723854 4.375772 3.633901 3.277217 5.569193 6 7 8 9 10 6 H 0.000000 7 H 2.601606 0.000000 8 H 4.334464 2.489642 0.000000 9 C 3.341116 3.890308 3.504518 0.000000 10 H 3.432139 4.210829 4.192391 1.121217 0.000000 11 H 4.270615 4.920825 4.190452 1.120483 1.805537 12 C 3.890644 3.341730 2.212726 1.526248 2.179311 13 H 4.213140 3.434559 2.551221 2.179351 2.288177 14 H 4.920465 4.271044 2.538904 2.181611 2.918301 15 C 3.381969 3.923503 3.554371 2.552434 3.564403 16 C 3.922879 3.385560 2.302871 2.971704 4.022476 17 H 4.271471 4.962978 4.293545 2.752140 3.767920 18 H 4.962170 4.274794 2.567167 3.363441 4.450402 19 O 3.979597 3.981984 4.091726 4.697973 5.618085 20 C 4.220992 3.448277 2.885383 4.307191 5.284677 21 C 3.445291 4.222613 4.402778 3.881633 4.764335 22 O 3.766697 5.070838 5.571540 4.651462 5.400216 23 O 5.068895 3.768999 3.102890 5.327413 6.267576 11 12 13 14 15 11 H 0.000000 12 C 2.181631 0.000000 13 H 2.917150 1.121245 0.000000 14 H 2.295799 1.120510 1.805519 0.000000 15 C 2.715023 2.972177 4.023149 3.293970 0.000000 16 C 3.294016 2.554457 3.567584 2.715310 1.515054 17 H 2.441893 3.364076 4.450723 3.403491 1.110585 18 H 3.403219 2.753984 3.770555 2.442290 2.223255 19 O 5.068586 4.699009 5.620407 5.068407 2.387180 20 C 4.720179 3.882482 4.766769 4.127255 2.391120 21 C 4.127806 4.308386 5.286561 4.720415 1.502108 22 O 4.831920 5.328798 6.269593 5.787932 2.504800 23 O 5.787568 4.651899 5.402483 4.831156 3.602164 16 17 18 19 20 16 C 0.000000 17 H 2.222570 0.000000 18 H 1.110419 2.447520 0.000000 19 O 2.386821 3.186227 3.186261 0.000000 20 C 1.501707 3.216444 2.180507 1.401418 0.000000 21 C 2.390858 2.180476 3.216546 1.401302 2.284474 22 O 3.601881 2.902390 4.387430 2.222831 3.404875 23 O 2.504592 4.387653 2.902838 2.222827 1.220123 21 22 23 21 C 0.000000 22 O 1.220117 0.000000 23 O 3.404793 4.422988 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 1.146385 1.311302 0.136333 2 6 0 0.972797 0.673124 1.463378 3 6 0 0.974961 -0.672738 1.463886 4 6 0 1.151307 -1.311258 0.137825 5 1 0 1.091367 2.419965 0.142982 6 1 0 0.840543 1.301172 2.351447 7 1 0 0.844387 -1.300431 2.352484 8 1 0 1.096312 -2.419655 0.142916 9 6 0 2.375784 0.764741 -0.567171 10 1 0 3.291894 1.146850 -0.045767 11 1 0 2.405985 1.149691 -1.619019 12 6 0 2.377814 -0.761506 -0.567331 13 1 0 3.295916 -1.141322 -0.047700 14 1 0 2.407228 -1.146107 -1.619358 15 6 0 -0.162840 0.757949 -0.832237 16 6 0 -0.162701 -0.757105 -0.833829 17 1 0 -0.025568 1.224680 -1.830594 18 1 0 -0.024547 -1.222840 -1.832345 19 8 0 -2.204304 -0.001359 0.144750 20 6 0 -1.468408 -1.143005 -0.200320 21 6 0 -1.469965 1.141468 -0.199255 22 8 0 -2.001654 2.210308 0.052883 23 8 0 -1.998333 -2.212679 0.052028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2893031 0.8637636 0.6517127 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 470.5436937768 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_PreModRedund.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 -0.000058 0.000052 Ang= 0.02 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) = -0.132569442834 A.U. after 9 cycles NFock= 8 Conv=0.66D-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 -0.009754482 -0.019623624 0.057283243 2 6 0.000020364 0.000016790 -0.000007223 3 6 0.000010895 -0.000015103 -0.000019727 4 6 -0.009753391 0.020053157 0.057891789 5 1 -0.000006962 0.000013554 -0.000003857 6 1 0.000002984 -0.000014750 0.000000913 7 1 0.000000522 0.000012587 -0.000005299 8 1 -0.000001754 -0.000013571 -0.000010684 9 6 0.000020131 0.000010638 -0.000005910 10 1 -0.000014013 -0.000002948 0.000015571 11 1 -0.000008225 0.000001853 0.000003902 12 6 0.000006542 -0.000006417 -0.000005927 13 1 -0.000011507 0.000006684 0.000016653 14 1 -0.000010511 -0.000005760 -0.000001551 15 6 0.009800790 0.019598327 -0.057347702 16 6 0.009768457 -0.020051132 -0.057778352 17 1 -0.000053535 0.000007977 0.000075897 18 1 0.000001424 0.000001394 -0.000082989 19 8 -0.000022578 0.000005131 0.000000411 20 6 0.000012293 0.000009651 -0.000019055 21 6 -0.000001256 -0.000003983 0.000001883 22 8 0.000001126 0.000001674 -0.000007265 23 8 -0.000007312 -0.000002128 0.000005278 ------------------------------------------------------------------- Cartesian Forces: Max 0.057891789 RMS 0.014849517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045131511 RMS 0.006272330 Search for a local minimum. Step number 20 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 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.32D-07 DEPred=-2.90D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.28D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 1 1 1 0 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00731 0.01099 0.01226 0.01639 0.02012 Eigenvalues --- 0.02118 0.02316 0.02676 0.02859 0.03217 Eigenvalues --- 0.03783 0.04352 0.04428 0.04738 0.05175 Eigenvalues --- 0.05516 0.05861 0.06108 0.06935 0.07446 Eigenvalues --- 0.07918 0.08275 0.08407 0.08854 0.09506 Eigenvalues --- 0.10088 0.11057 0.12302 0.14306 0.15834 Eigenvalues --- 0.15999 0.16680 0.19836 0.20384 0.23901 Eigenvalues --- 0.24708 0.24998 0.25970 0.30103 0.30723 Eigenvalues --- 0.31013 0.31017 0.31194 0.31360 0.31881 Eigenvalues --- 0.33183 0.33594 0.33684 0.33976 0.34195 Eigenvalues --- 0.34914 0.36994 0.42298 0.43094 0.45804 Eigenvalues --- 0.49091 0.50573 0.56166 0.70635 0.96998 Eigenvalues --- 1.023251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.75456846D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.12421 -0.09328 -0.05753 0.01698 0.00961 Iteration 1 RMS(Cart)= 0.00020231 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000279 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80193 -0.00178 0.00000 0.00003 0.00002 2.80195 R2 2.09769 0.00001 0.00000 0.00002 0.00002 2.09770 R3 2.86907 -0.00073 0.00001 0.00000 0.00001 2.86908 R4 3.25033 -0.04483 0.00000 0.00000 0.00000 3.25033 R5 4.32982 -0.01440 -0.00005 0.00029 0.00026 4.33007 R6 2.54331 -0.00417 -0.00001 0.00000 0.00000 2.54331 R7 2.07061 -0.00001 -0.00001 -0.00001 -0.00001 2.07060 R8 2.80116 -0.00177 0.00000 0.00001 0.00002 2.80117 R9 2.07066 -0.00001 -0.00001 -0.00001 -0.00001 2.07064 R10 2.09717 0.00001 -0.00001 0.00002 0.00002 2.09718 R11 2.86827 -0.00070 0.00001 0.00003 0.00004 2.86831 R12 3.26098 -0.04513 0.00000 0.00000 0.00000 3.26098 R13 4.33898 -0.01466 -0.00013 -0.00028 -0.00040 4.33858 R14 2.11879 -0.00002 0.00000 -0.00003 -0.00004 2.11876 R15 2.11741 0.00001 0.00000 0.00003 0.00003 2.11743 R16 2.88419 -0.00198 0.00000 0.00001 0.00001 2.88420 R17 2.11885 -0.00002 0.00000 -0.00004 -0.00004 2.11880 R18 2.11746 0.00001 0.00000 0.00003 0.00003 2.11748 R19 2.86304 0.00569 -0.00008 0.00002 -0.00006 2.86297 R20 2.09870 0.00720 0.00004 0.00002 0.00006 2.09876 R21 2.83857 -0.00013 0.00001 0.00000 0.00001 2.83859 R22 2.09839 0.00723 0.00001 0.00005 0.00005 2.09843 R23 2.83782 -0.00013 0.00000 0.00001 0.00001 2.83782 R24 2.64830 0.00038 -0.00001 0.00002 0.00001 2.64830 R25 2.64808 0.00037 0.00000 0.00000 -0.00001 2.64807 R26 2.30570 0.00000 0.00000 0.00000 0.00000 2.30570 R27 2.30569 0.00000 0.00000 0.00001 0.00000 2.30569 A1 2.00282 -0.00138 0.00006 0.00003 0.00009 2.00291 A2 1.93325 0.00185 -0.00005 0.00005 0.00001 1.93326 A3 2.33529 0.00087 0.00004 -0.00002 0.00003 2.33531 A4 1.98500 -0.00056 0.00000 -0.00002 -0.00002 1.98498 A5 1.58835 0.00010 -0.00010 -0.00011 -0.00020 1.58814 A6 1.57359 -0.00114 0.00003 0.00005 0.00008 1.57367 A7 2.01591 -0.00096 0.00000 -0.00001 -0.00001 2.01590 A8 2.08613 0.00050 -0.00001 0.00007 0.00006 2.08619 A9 2.18104 0.00046 0.00001 -0.00006 -0.00005 2.18099 A10 2.01597 -0.00095 0.00001 -0.00001 0.00000 2.01597 A11 2.18091 0.00045 0.00001 -0.00005 -0.00004 2.18087 A12 2.08620 0.00049 -0.00001 0.00006 0.00005 2.08625 A13 2.00449 -0.00138 0.00005 0.00001 0.00006 2.00455 A14 1.93449 0.00182 -0.00006 -0.00001 -0.00007 1.93441 A15 2.33242 0.00094 0.00010 0.00006 0.00015 2.33257 A16 1.98660 -0.00056 0.00002 -0.00003 -0.00001 1.98659 A17 1.58782 0.00007 -0.00008 0.00003 -0.00005 1.58777 A18 1.57203 -0.00114 -0.00003 -0.00007 -0.00010 1.57193 A19 1.90017 0.00044 0.00000 0.00007 0.00007 1.90024 A20 1.91042 0.00048 0.00000 0.00000 0.00000 1.91042 A21 1.94027 -0.00151 0.00001 0.00000 0.00001 1.94027 A22 1.87281 -0.00024 0.00002 -0.00006 -0.00003 1.87277 A23 1.91746 0.00067 -0.00003 0.00003 0.00000 1.91746 A24 1.92136 0.00021 0.00000 -0.00004 -0.00004 1.92132 A25 1.94022 -0.00149 -0.00001 -0.00001 -0.00002 1.94019 A26 1.90040 0.00046 0.00001 0.00005 0.00005 1.90045 A27 1.91037 0.00045 0.00000 0.00005 0.00005 1.91041 A28 1.91748 0.00065 -0.00003 0.00000 -0.00003 1.91746 A29 1.92130 0.00022 0.00001 -0.00001 0.00000 1.92130 A30 1.87271 -0.00024 0.00002 -0.00007 -0.00005 1.87266 A31 2.00347 -0.00619 0.00004 0.00010 0.00014 2.00361 A32 1.82952 -0.00062 0.00000 0.00003 0.00003 1.82955 A33 1.95959 0.00290 -0.00006 -0.00014 -0.00021 1.95938 A34 2.00466 -0.00624 0.00007 -0.00005 0.00003 2.00469 A35 1.83014 -0.00064 0.00002 -0.00003 0.00000 1.83014 A36 1.96031 0.00292 0.00002 0.00003 0.00005 1.96036 A37 0.80571 -0.01492 0.00003 -0.00015 -0.00010 0.80561 A38 0.80693 -0.01495 0.00006 0.00011 0.00018 0.80711 A39 1.90578 0.00101 0.00000 0.00001 0.00001 1.90579 A40 1.92955 0.00014 -0.00002 0.00001 -0.00001 1.92954 A41 2.33252 -0.00006 0.00000 -0.00002 -0.00002 2.33250 A42 2.02105 -0.00009 0.00002 0.00001 0.00003 2.02108 A43 1.92969 0.00013 -0.00001 -0.00003 -0.00003 1.92966 A44 2.33222 -0.00006 -0.00001 0.00000 0.00000 2.33221 A45 2.02121 -0.00009 0.00001 0.00003 0.00004 2.02125 D1 3.09013 -0.00096 -0.00005 0.00002 -0.00002 3.09010 D2 -0.03656 -0.00038 -0.00014 -0.00003 -0.00017 -0.03673 D3 -0.91624 -0.00126 -0.00003 0.00006 0.00003 -0.91621 D4 2.24027 -0.00067 -0.00013 0.00001 -0.00012 2.24015 D5 1.03121 -0.00021 0.00000 0.00019 0.00019 1.03140 D6 -2.09547 0.00038 -0.00010 0.00014 0.00004 -2.09543 D7 -1.23858 0.00083 0.00005 -0.00016 -0.00011 -1.23869 D8 3.00239 0.00060 0.00003 -0.00013 -0.00011 3.00228 D9 0.87605 0.00100 0.00002 -0.00008 -0.00007 0.87598 D10 1.04757 0.00009 0.00010 -0.00010 0.00000 1.04757 D11 -0.99465 -0.00014 0.00007 -0.00007 0.00000 -0.99465 D12 -3.12099 0.00026 0.00006 -0.00002 0.00004 -3.12095 D13 2.63876 -0.00030 0.00000 -0.00019 -0.00019 2.63857 D14 0.59654 -0.00054 -0.00002 -0.00016 -0.00018 0.59636 D15 -1.52979 -0.00013 -0.00003 -0.00011 -0.00014 -1.52994 D16 0.01758 -0.00287 -0.00008 -0.00022 -0.00030 0.01728 D17 -2.19306 -0.00147 -0.00008 -0.00012 -0.00021 -2.19326 D18 2.10501 -0.00089 -0.00009 -0.00010 -0.00019 2.10482 D19 0.00057 -0.00001 -0.00001 -0.00006 -0.00007 0.00050 D20 -3.12540 0.00061 -0.00013 -0.00012 -0.00025 -3.12565 D21 3.12633 -0.00063 0.00009 -0.00001 0.00008 3.12642 D22 0.00036 -0.00001 -0.00003 -0.00006 -0.00009 0.00027 D23 -3.08628 0.00093 0.00008 0.00002 0.00009 -3.08619 D24 0.91516 0.00126 0.00007 0.00006 0.00012 0.91528 D25 -1.02902 0.00019 0.00011 0.00014 0.00025 -1.02877 D26 0.04060 0.00035 0.00019 0.00007 0.00026 0.04085 D27 -2.24115 0.00068 0.00018 0.00011 0.00029 -2.24086 D28 2.09786 -0.00039 0.00022 0.00019 0.00041 2.09827 D29 -0.87380 -0.00101 -0.00007 -0.00008 -0.00015 -0.87395 D30 1.24098 -0.00085 -0.00010 -0.00006 -0.00016 1.24081 D31 -3.00001 -0.00062 -0.00007 -0.00009 -0.00017 -3.00017 D32 3.11833 -0.00025 -0.00010 -0.00006 -0.00016 3.11817 D33 -1.05008 -0.00009 -0.00013 -0.00004 -0.00017 -1.05025 D34 0.99212 0.00015 -0.00010 -0.00007 -0.00017 0.99195 D35 1.52838 0.00019 0.00000 -0.00006 -0.00006 1.52832 D36 -2.64003 0.00035 -0.00003 -0.00004 -0.00007 -2.64010 D37 -0.59782 0.00058 0.00000 -0.00007 -0.00008 -0.59790 D38 -0.01828 0.00282 -0.00010 -0.00012 -0.00022 -0.01850 D39 2.19223 0.00143 -0.00004 -0.00003 -0.00007 2.19216 D40 -2.10427 0.00085 -0.00003 -0.00006 -0.00008 -2.10436 D41 -0.00159 0.00002 0.00003 0.00010 0.00013 -0.00146 D42 -2.10632 -0.00002 0.00005 0.00004 0.00009 -2.10623 D43 2.11824 -0.00025 0.00003 0.00014 0.00017 2.11841 D44 2.10288 0.00004 0.00001 0.00020 0.00021 2.10309 D45 -0.00185 0.00000 0.00003 0.00015 0.00018 -0.00168 D46 -2.06048 -0.00024 0.00001 0.00024 0.00026 -2.06023 D47 -2.12155 0.00028 0.00003 0.00012 0.00015 -2.12140 D48 2.05691 0.00024 0.00004 0.00007 0.00011 2.05702 D49 -0.00172 0.00001 0.00003 0.00017 0.00019 -0.00153 D50 0.00089 -0.00003 0.00013 0.00040 0.00054 0.00143 D51 -2.15938 0.00066 0.00005 0.00042 0.00046 -2.15891 D52 2.15904 -0.00068 0.00008 0.00031 0.00039 2.15943 D53 -0.00123 0.00001 -0.00001 0.00033 0.00031 -0.00092 D54 -2.09729 -0.00821 -0.00003 -0.00009 -0.00011 -2.09740 D55 2.09871 -0.00507 -0.00001 -0.00009 -0.00010 2.09862 D56 -0.00702 0.00087 0.00003 -0.00038 -0.00036 -0.00738 D57 -3.13522 0.00216 -0.00003 -0.00044 -0.00047 -3.13569 D58 2.17898 -0.00547 0.00004 -0.00033 -0.00028 2.17870 D59 -0.94921 -0.00418 -0.00002 -0.00038 -0.00040 -0.94961 D60 2.09582 0.00829 -0.00003 -0.00004 -0.00008 2.09574 D61 -2.09792 0.00509 0.00007 -0.00009 -0.00003 -2.09795 D62 0.00915 -0.00089 -0.00001 -0.00018 -0.00019 0.00896 D63 3.13768 -0.00220 -0.00021 -0.00023 -0.00044 3.13723 D64 -2.17922 0.00551 -0.00012 -0.00012 -0.00025 -2.17947 D65 0.94931 0.00420 -0.00033 -0.00017 -0.00050 0.94881 D66 -0.01391 0.00146 0.00003 -0.00006 -0.00003 -0.01394 D67 3.13818 0.00251 0.00019 -0.00001 0.00017 3.13836 D68 0.01307 -0.00145 -0.00003 0.00028 0.00025 0.01332 D69 -3.13930 -0.00249 0.00001 0.00033 0.00034 -3.13895 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001064 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-5.494607D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4827 -DE/DX = -0.0018 ! ! R2 R(1,5) 1.11 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5182 -DE/DX = -0.0007 ! ! R4 R(1,15) 1.72 -DE/DX = -0.0448 ! ! R5 R(1,17) 2.2912 -DE/DX = -0.0144 ! ! R6 R(2,3) 1.3459 -DE/DX = -0.0042 ! ! R7 R(2,6) 1.0957 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4823 -DE/DX = -0.0018 ! ! R9 R(3,7) 1.0957 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1098 -DE/DX = 0.0 ! ! R11 R(4,12) 1.5178 -DE/DX = -0.0007 ! ! R12 R(4,16) 1.7256 -DE/DX = -0.0451 ! ! R13 R(4,18) 2.2961 -DE/DX = -0.0147 ! ! R14 R(9,10) 1.1212 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1205 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5262 -DE/DX = -0.002 ! ! R17 R(12,13) 1.1212 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1205 -DE/DX = 0.0 ! ! R19 R(15,16) 1.5151 -DE/DX = 0.0057 ! ! R20 R(15,17) 1.1106 -DE/DX = 0.0072 ! ! R21 R(15,21) 1.5021 -DE/DX = -0.0001 ! ! R22 R(16,18) 1.1104 -DE/DX = 0.0072 ! ! R23 R(16,20) 1.5017 -DE/DX = -0.0001 ! ! R24 R(19,20) 1.4014 -DE/DX = 0.0004 ! ! R25 R(19,21) 1.4013 -DE/DX = 0.0004 ! ! R26 R(20,23) 1.2201 -DE/DX = 0.0 ! ! R27 R(21,22) 1.2201 -DE/DX = 0.0 ! ! A1 A(2,1,5) 114.7532 -DE/DX = -0.0014 ! ! A2 A(2,1,9) 110.7672 -DE/DX = 0.0019 ! ! A3 A(2,1,17) 133.8021 -DE/DX = 0.0009 ! ! A4 A(5,1,9) 113.7319 -DE/DX = -0.0006 ! ! A5 A(5,1,17) 91.0056 -DE/DX = 0.0001 ! ! A6 A(9,1,17) 90.16 -DE/DX = -0.0011 ! ! A7 A(1,2,3) 115.5031 -DE/DX = -0.001 ! ! A8 A(1,2,6) 119.5262 -DE/DX = 0.0005 ! ! A9 A(3,2,6) 124.9646 -DE/DX = 0.0005 ! ! A10 A(2,3,4) 115.5065 -DE/DX = -0.0009 ! ! A11 A(2,3,7) 124.9569 -DE/DX = 0.0005 ! ! A12 A(4,3,7) 119.5307 -DE/DX = 0.0005 ! ! A13 A(3,4,8) 114.8489 -DE/DX = -0.0014 ! ! A14 A(3,4,12) 110.8379 -DE/DX = 0.0018 ! ! A15 A(3,4,18) 133.6377 -DE/DX = 0.0009 ! ! A16 A(8,4,12) 113.8237 -DE/DX = -0.0006 ! ! A17 A(8,4,18) 90.9751 -DE/DX = 0.0001 ! ! A18 A(12,4,18) 90.0708 -DE/DX = -0.0011 ! ! A19 A(1,9,10) 108.8719 -DE/DX = 0.0004 ! ! A20 A(1,9,11) 109.4588 -DE/DX = 0.0005 ! ! A21 A(1,9,12) 111.169 -DE/DX = -0.0015 ! ! A22 A(10,9,11) 107.304 -DE/DX = -0.0002 ! ! A23 A(10,9,12) 109.8623 -DE/DX = 0.0007 ! ! A24 A(11,9,12) 110.0855 -DE/DX = 0.0002 ! ! A25 A(4,12,9) 111.1662 -DE/DX = -0.0015 ! ! A26 A(4,12,13) 108.8848 -DE/DX = 0.0005 ! ! A27 A(4,12,14) 109.4559 -DE/DX = 0.0005 ! ! A28 A(9,12,13) 109.8638 -DE/DX = 0.0006 ! ! A29 A(9,12,14) 110.0824 -DE/DX = 0.0002 ! ! A30 A(13,12,14) 107.2986 -DE/DX = -0.0002 ! ! A31 A(16,15,17) 114.7905 -DE/DX = -0.0062 ! ! A32 A(16,15,21) 104.8236 -DE/DX = -0.0006 ! ! A33 A(17,15,21) 112.2762 -DE/DX = 0.0029 ! ! A34 A(15,16,18) 114.8585 -DE/DX = -0.0062 ! ! A35 A(15,16,20) 104.8596 -DE/DX = -0.0006 ! ! A36 A(18,16,20) 112.3177 -DE/DX = 0.0029 ! ! A37 A(1,17,15) 46.1641 -DE/DX = -0.0149 ! ! A38 A(4,18,16) 46.2337 -DE/DX = -0.015 ! ! A39 A(20,19,21) 109.1929 -DE/DX = 0.001 ! ! A40 A(16,20,19) 110.5549 -DE/DX = 0.0001 ! ! A41 A(16,20,23) 133.6436 -DE/DX = -0.0001 ! ! A42 A(19,20,23) 115.7977 -DE/DX = -0.0001 ! ! A43 A(15,21,19) 110.5631 -DE/DX = 0.0001 ! ! A44 A(15,21,22) 133.6261 -DE/DX = -0.0001 ! ! A45 A(19,21,22) 115.8069 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 177.0511 -DE/DX = -0.001 ! ! D2 D(5,1,2,6) -2.0945 -DE/DX = -0.0004 ! ! D3 D(9,1,2,3) -52.4966 -DE/DX = -0.0013 ! ! D4 D(9,1,2,6) 128.3578 -DE/DX = -0.0007 ! ! D5 D(17,1,2,3) 59.0842 -DE/DX = -0.0002 ! ! D6 D(17,1,2,6) -120.0614 -DE/DX = 0.0004 ! ! D7 D(2,1,9,10) -70.9655 -DE/DX = 0.0008 ! ! D8 D(2,1,9,11) 172.0241 -DE/DX = 0.0006 ! ! D9 D(2,1,9,12) 50.1939 -DE/DX = 0.001 ! ! D10 D(5,1,9,10) 60.0211 -DE/DX = 0.0001 ! ! D11 D(5,1,9,11) -56.9894 -DE/DX = -0.0001 ! ! D12 D(5,1,9,12) -178.8196 -DE/DX = 0.0003 ! ! D13 D(17,1,9,10) 151.1899 -DE/DX = -0.0003 ! ! D14 D(17,1,9,11) 34.1795 -DE/DX = -0.0005 ! ! D15 D(17,1,9,12) -87.6507 -DE/DX = -0.0001 ! ! D16 D(2,1,17,15) 1.0073 -DE/DX = -0.0029 ! ! D17 D(5,1,17,15) -125.6528 -DE/DX = -0.0015 ! ! D18 D(9,1,17,15) 120.6082 -DE/DX = -0.0009 ! ! D19 D(1,2,3,4) 0.0328 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) -179.072 -DE/DX = 0.0006 ! ! D21 D(6,2,3,4) 179.1256 -DE/DX = -0.0006 ! ! D22 D(6,2,3,7) 0.0208 -DE/DX = 0.0 ! ! D23 D(2,3,4,8) -176.8307 -DE/DX = 0.0009 ! ! D24 D(2,3,4,12) 52.4348 -DE/DX = 0.0013 ! ! D25 D(2,3,4,18) -58.9585 -DE/DX = 0.0002 ! ! D26 D(7,3,4,8) 2.326 -DE/DX = 0.0004 ! ! D27 D(7,3,4,12) -128.4085 -DE/DX = 0.0007 ! ! D28 D(7,3,4,18) 120.1983 -DE/DX = -0.0004 ! ! D29 D(3,4,12,9) -50.0652 -DE/DX = -0.001 ! ! D30 D(3,4,12,13) 71.1026 -DE/DX = -0.0009 ! ! D31 D(3,4,12,14) -171.8877 -DE/DX = -0.0006 ! ! D32 D(8,4,12,9) 178.6669 -DE/DX = -0.0002 ! ! D33 D(8,4,12,13) -60.1653 -DE/DX = -0.0001 ! ! D34 D(8,4,12,14) 56.8444 -DE/DX = 0.0001 ! ! D35 D(18,4,12,9) 87.5696 -DE/DX = 0.0002 ! ! D36 D(18,4,12,13) -151.2625 -DE/DX = 0.0004 ! ! D37 D(18,4,12,14) -34.2528 -DE/DX = 0.0006 ! ! D38 D(3,4,18,16) -1.0474 -DE/DX = 0.0028 ! ! D39 D(8,4,18,16) 125.6054 -DE/DX = 0.0014 ! ! D40 D(12,4,18,16) -120.5659 -DE/DX = 0.0009 ! ! D41 D(1,9,12,4) -0.091 -DE/DX = 0.0 ! ! D42 D(1,9,12,13) -120.6832 -DE/DX = 0.0 ! ! D43 D(1,9,12,14) 121.366 -DE/DX = -0.0003 ! ! D44 D(10,9,12,4) 120.4859 -DE/DX = 0.0 ! ! D45 D(10,9,12,13) -0.1063 -DE/DX = 0.0 ! ! D46 D(10,9,12,14) -118.0571 -DE/DX = -0.0002 ! ! D47 D(11,9,12,4) -121.5556 -DE/DX = 0.0003 ! ! D48 D(11,9,12,13) 117.8522 -DE/DX = 0.0002 ! ! D49 D(11,9,12,14) -0.0986 -DE/DX = 0.0 ! ! D50 D(17,15,16,18) 0.0512 -DE/DX = 0.0 ! ! D51 D(17,15,16,20) -123.7232 -DE/DX = 0.0007 ! ! D52 D(21,15,16,18) 123.7039 -DE/DX = -0.0007 ! ! D53 D(21,15,16,20) -0.0706 -DE/DX = 0.0 ! ! D54 D(16,15,17,1) -120.1658 -DE/DX = -0.0082 ! ! D55 D(21,15,17,1) 120.2474 -DE/DX = -0.0051 ! ! D56 D(16,15,21,19) -0.4024 -DE/DX = 0.0009 ! ! D57 D(16,15,21,22) -179.6348 -DE/DX = 0.0022 ! ! D58 D(17,15,21,19) 124.8466 -DE/DX = -0.0055 ! ! D59 D(17,15,21,22) -54.3858 -DE/DX = -0.0042 ! ! D60 D(15,16,18,4) 120.0817 -DE/DX = 0.0083 ! ! D61 D(20,16,18,4) -120.202 -DE/DX = 0.0051 ! ! D62 D(15,16,20,19) 0.5241 -DE/DX = -0.0009 ! ! D63 D(15,16,20,23) 179.7756 -DE/DX = -0.0022 ! ! D64 D(18,16,20,19) -124.86 -DE/DX = 0.0055 ! ! D65 D(18,16,20,23) 54.3916 -DE/DX = 0.0042 ! ! D66 D(21,19,20,16) -0.797 -DE/DX = 0.0015 ! ! D67 D(21,19,20,23) 179.8046 -DE/DX = 0.0025 ! ! D68 D(20,19,21,15) 0.7488 -DE/DX = -0.0015 ! ! D69 D(20,19,21,22) -179.8684 -DE/DX = -0.0025 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792446 1.409526 0.337773 2 6 0 -2.532459 0.765923 -0.105692 3 6 0 -2.537859 -0.579930 -0.105255 4 6 0 -3.802838 -1.213018 0.337767 5 1 0 -3.757640 2.518157 0.381713 6 1 0 -1.678175 1.390333 -0.390145 7 1 0 -1.688411 -1.211253 -0.389023 8 1 0 -3.777465 -2.321422 0.386667 9 6 0 -4.977474 0.865752 -0.440101 10 1 0 -4.924840 1.245642 -1.493686 11 1 0 -5.928089 1.255012 0.007437 12 6 0 -4.984063 -0.660481 -0.438894 13 1 0 -4.936671 -1.042504 -1.491986 14 1 0 -5.937270 -1.040765 0.010911 15 6 0 -4.067011 0.860262 1.944422 16 6 0 -4.073982 -0.654772 1.947939 17 1 0 -5.017985 1.331074 2.272114 18 1 0 -5.028874 -1.116418 2.276717 19 8 0 -2.275843 0.097125 3.325713 20 6 0 -2.920299 -1.043158 2.827312 21 6 0 -2.910370 1.241292 2.823811 22 8 0 -2.441345 2.309133 3.182164 23 8 0 -2.459630 -2.113813 3.188120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482718 0.000000 3 C 2.393366 1.345864 0.000000 4 C 2.622565 2.393058 1.482310 0.000000 5 H 1.110047 2.192934 3.364989 3.731708 0.000000 6 H 2.236152 1.095720 2.168445 3.438239 2.488358 7 H 3.438558 2.168390 1.095744 2.235851 4.334079 8 H 3.731299 3.365138 2.193491 1.109772 4.839623 9 C 1.518246 2.469797 2.855494 2.511201 2.212197 10 H 2.159494 2.807160 3.310307 3.264677 2.549269 11 H 2.166557 3.432537 3.856602 3.273681 2.538989 12 C 2.511592 2.855874 2.470166 1.517825 3.504461 13 H 3.266454 3.312470 2.809145 2.159316 4.192752 14 H 3.272772 3.856223 3.432471 2.166173 4.189774 15 C 1.720000 2.562560 2.934900 2.636213 2.299214 16 C 2.633102 2.934633 2.565323 1.725634 3.552551 17 H 2.291240 3.485857 3.931266 3.419165 2.563446 18 H 3.415941 3.930797 3.488089 2.296088 4.291528 19 O 3.598648 3.505378 3.506935 3.602223 4.089530 20 C 3.601959 3.467809 2.993457 2.646802 4.400575 21 C 2.643246 2.991785 3.469156 3.605628 2.883071 22 O 3.274955 3.633152 4.377571 4.727558 3.101427 23 O 4.723854 4.375772 3.633901 3.277217 5.569193 6 7 8 9 10 6 H 0.000000 7 H 2.601606 0.000000 8 H 4.334464 2.489642 0.000000 9 C 3.341116 3.890308 3.504518 0.000000 10 H 3.432139 4.210829 4.192391 1.121217 0.000000 11 H 4.270615 4.920825 4.190452 1.120483 1.805537 12 C 3.890644 3.341730 2.212726 1.526248 2.179311 13 H 4.213140 3.434559 2.551221 2.179351 2.288177 14 H 4.920465 4.271044 2.538904 2.181611 2.918301 15 C 3.381969 3.923503 3.554371 2.552434 3.564403 16 C 3.922879 3.385560 2.302871 2.971704 4.022476 17 H 4.271471 4.962978 4.293545 2.752140 3.767920 18 H 4.962170 4.274794 2.567167 3.363441 4.450402 19 O 3.979597 3.981984 4.091726 4.697973 5.618085 20 C 4.220992 3.448277 2.885383 4.307191 5.284677 21 C 3.445291 4.222613 4.402778 3.881633 4.764335 22 O 3.766697 5.070838 5.571540 4.651462 5.400216 23 O 5.068895 3.768999 3.102890 5.327413 6.267576 11 12 13 14 15 11 H 0.000000 12 C 2.181631 0.000000 13 H 2.917150 1.121245 0.000000 14 H 2.295799 1.120510 1.805519 0.000000 15 C 2.715023 2.972177 4.023149 3.293970 0.000000 16 C 3.294016 2.554457 3.567584 2.715310 1.515054 17 H 2.441893 3.364076 4.450723 3.403491 1.110585 18 H 3.403219 2.753984 3.770555 2.442290 2.223255 19 O 5.068586 4.699009 5.620407 5.068407 2.387180 20 C 4.720179 3.882482 4.766769 4.127255 2.391120 21 C 4.127806 4.308386 5.286561 4.720415 1.502108 22 O 4.831920 5.328798 6.269593 5.787932 2.504800 23 O 5.787568 4.651899 5.402483 4.831156 3.602164 16 17 18 19 20 16 C 0.000000 17 H 2.222570 0.000000 18 H 1.110419 2.447520 0.000000 19 O 2.386821 3.186227 3.186261 0.000000 20 C 1.501707 3.216444 2.180507 1.401418 0.000000 21 C 2.390858 2.180476 3.216546 1.401302 2.284474 22 O 3.601881 2.902390 4.387430 2.222831 3.404875 23 O 2.504592 4.387653 2.902838 2.222827 1.220123 21 22 23 21 C 0.000000 22 O 1.220117 0.000000 23 O 3.404793 4.422988 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 1.146385 1.311302 0.136333 2 6 0 0.972797 0.673124 1.463378 3 6 0 0.974961 -0.672738 1.463886 4 6 0 1.151307 -1.311258 0.137825 5 1 0 1.091367 2.419965 0.142982 6 1 0 0.840543 1.301172 2.351447 7 1 0 0.844387 -1.300431 2.352484 8 1 0 1.096312 -2.419655 0.142916 9 6 0 2.375784 0.764741 -0.567171 10 1 0 3.291894 1.146850 -0.045767 11 1 0 2.405985 1.149691 -1.619019 12 6 0 2.377814 -0.761506 -0.567331 13 1 0 3.295916 -1.141322 -0.047700 14 1 0 2.407228 -1.146107 -1.619358 15 6 0 -0.162840 0.757949 -0.832237 16 6 0 -0.162701 -0.757105 -0.833829 17 1 0 -0.025568 1.224680 -1.830594 18 1 0 -0.024547 -1.222840 -1.832345 19 8 0 -2.204304 -0.001359 0.144750 20 6 0 -1.468408 -1.143005 -0.200320 21 6 0 -1.469965 1.141468 -0.199255 22 8 0 -2.001654 2.210308 0.052883 23 8 0 -1.998333 -2.212679 0.052028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2893031 0.8637636 0.6517127 ********************************************************************** 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 -- -1.56743 -1.47121 -1.44716 -1.36896 -1.21520 Alpha occ. eigenvalues -- -1.18554 -1.18542 -0.97610 -0.88845 -0.86039 Alpha occ. eigenvalues -- -0.84739 -0.80053 -0.68498 -0.67154 -0.66112 Alpha occ. eigenvalues -- -0.64815 -0.62883 -0.60093 -0.58230 -0.56021 Alpha occ. eigenvalues -- -0.55823 -0.54448 -0.53395 -0.52240 -0.51434 Alpha occ. eigenvalues -- -0.49806 -0.47545 -0.45676 -0.45509 -0.44502 Alpha occ. eigenvalues -- -0.42919 -0.42541 -0.40959 -0.38517 Alpha virt. eigenvalues -- 0.00699 0.01752 0.03117 0.06226 0.07516 Alpha virt. eigenvalues -- 0.08237 0.10129 0.10192 0.10907 0.11568 Alpha virt. eigenvalues -- 0.12053 0.12294 0.12898 0.12980 0.13340 Alpha virt. eigenvalues -- 0.13998 0.14536 0.14799 0.15423 0.15625 Alpha virt. eigenvalues -- 0.15807 0.16160 0.16597 0.18163 0.19224 Alpha virt. eigenvalues -- 0.19434 0.22473 0.22878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.046508 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164248 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164473 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045704 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875311 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849432 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 C 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 0.849432 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875167 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155323 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.903274 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.911270 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155387 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.903239 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.911236 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.165179 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.166500 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.855395 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855249 19 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.250480 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.689980 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.690129 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.258534 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258549 Mulliken charges: 1 1 C -0.046508 2 C -0.164248 3 C -0.164473 4 C -0.045704 5 H 0.124689 6 H 0.150568 7 H 0.150568 8 H 0.124833 9 C -0.155323 10 H 0.096726 11 H 0.088730 12 C -0.155387 13 H 0.096761 14 H 0.088764 15 C -0.165179 16 C -0.166500 17 H 0.144605 18 H 0.144751 19 O -0.250480 20 C 0.310020 21 C 0.309871 22 O -0.258534 23 O -0.258549 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078181 2 C -0.013681 3 C -0.013905 4 C 0.079130 9 C 0.030133 12 C 0.030138 15 C -0.020575 16 C -0.021749 19 O -0.250480 20 C 0.310020 21 C 0.309871 22 O -0.258534 23 O -0.258549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5372 Y= 0.0029 Z= -1.7937 Tot= 5.8204 N-N= 4.705436937768D+02 E-N=-8.431166147993D+02 KE=-4.722589356790D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP72|FOpt|RAM1|ZDO|C10H10O3|JRH111|01-Nov- 2013|0||# opt=modredundant am1 geom=connectivity||JHooton_PreModRedund ||0,1|C,-3.7924459683,1.4095262412,0.3377725276|C,-2.5324588125,0.7659 228123,-0.1056916992|C,-2.5378586639,-0.5799302661,-0.1052549347|C,-3. 8028381845,-1.2130180396,0.337767041|H,-3.7576401729,2.5181573717,0.38 17125958|H,-1.6781749142,1.3903329639,-0.3901446357|H,-1.6884108881,-1 .2112526595,-0.3890233501|H,-3.7774646368,-2.3214221663,0.3866673222|C ,-4.9774743144,0.8657519132,-0.4401006816|H,-4.9248404431,1.2456415765 ,-1.4936855531|H,-5.9280892184,1.2550123619,0.0074367611|C,-4.98406287 43,-0.6604810533,-0.4388940186|H,-4.9366707947,-1.0425043751,-1.491985 7919|H,-5.9372697255,-1.0407651904,0.0109107089|C,-4.0670112159,0.8602 622273,1.9444216144|C,-4.0739821222,-0.6547721027,1.9479392094|H,-5.01 79853284,1.3310741965,2.2721144542|H,-5.02887434,-1.1164175756,2.27671 667|O,-2.2758430698,0.0971250058,3.3257127123|C,-2.9202987216,-1.04315 82042,2.8273115394|C,-2.9103697621,1.2412916829,2.8238111577|O,-2.4413 447422,2.3091330909,3.1821638061|O,-2.4596302463,-2.1138133415,3.18812 01848||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1325694|RMSD=6.641e-00 9|RMSF=1.485e-002|Dipole=-1.6138017,0.0038687,-1.6246374|PG=C01 [X(C10 H10O3)]||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 8 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 01 01:45:21 2013.