Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1968. 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 28-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder \pn\exots_moly.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,tight,ts,noeigen) am1 geom=connectivity integral=grid=ul trafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,7=10,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.34292 -0.67215 -0.66031 C -1.37257 -1.39574 0.13044 C -1.3728 1.39558 0.13055 C -2.34306 0.67188 -0.66024 H -3.13363 -1.31632 -1.0537 H -3.13381 1.31615 -1.05333 C 0.33776 -0.66843 -0.98968 H 0.05676 -1.18165 -1.87008 C 0.33757 0.6683 -0.98954 H 0.05649 1.18159 -1.86993 H -1.15051 2.40704 -0.04749 H -1.15025 -2.40722 -0.04761 C -1.0278 0.76259 1.4057 H -0.092 1.15354 1.8825 H -1.89597 1.1514 1.99532 C -1.02762 -0.76283 1.40564 H -0.09173 -1.15359 1.88241 H -1.89567 -1.15189 1.99526 O 2.146 0.00008 0.13381 C 1.41129 -1.14286 -0.19676 O 1.95011 -2.2085 0.05267 C 1.41114 1.14301 -0.19669 O 1.94943 2.20902 0.05252 Add virtual bond connecting atoms C7 and C2 Dist= 4.10D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.344 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.17 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0508 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4648 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4459 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.17 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0508 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4648 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0931 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0571 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3367 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4164 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0571 calculate D2E/DX2 analytically ! ! R16 R(9,22) 1.4165 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1207 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1192 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5254 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1207 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1192 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.3984 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.3984 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2199 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2199 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.0338 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 112.7903 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.1024 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.5262 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 122.0765 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 114.7037 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 93.9225 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 96.8307 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 120.9027 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 94.5226 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 122.079 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 114.7002 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 93.9229 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 96.8271 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 120.9058 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 120.0325 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.1179 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 112.7749 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 93.3058 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5728 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 101.3113 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 119.0483 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 120.3364 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 109.5727 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5919 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 93.3001 calculate D2E/DX2 analytically ! ! A27 A(3,9,22) 101.3107 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 119.0451 calculate D2E/DX2 analytically ! ! A29 A(7,9,22) 109.5771 calculate D2E/DX2 analytically ! ! A30 A(10,9,22) 120.3267 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 114.6003 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 97.227 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 115.6022 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.6025 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4121 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.336 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 115.5997 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 114.6058 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 97.2262 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4118 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.3351 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.6013 calculate D2E/DX2 analytically ! ! A43 A(20,19,22) 109.6367 calculate D2E/DX2 analytically ! ! A44 A(7,20,19) 104.8792 calculate D2E/DX2 analytically ! ! A45 A(7,20,21) 137.8876 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 115.6951 calculate D2E/DX2 analytically ! ! A47 A(9,22,19) 104.8713 calculate D2E/DX2 analytically ! ! A48 A(9,22,23) 137.8676 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 115.7243 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.2781 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -161.7821 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.3786 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 126.86 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 29.3559 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -133.4834 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0029 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -167.2549 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 167.2692 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0114 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -66.5863 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8743 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 171.5774 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 56.0559 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.5165 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.7803 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 177.8374 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -59.7019 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 56.0012 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.7649 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -163.9131 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 82.9256 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 64.4328 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -65.7153 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.8766 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 163.1753 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 33.0271 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -80.1342 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.2663 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -126.8756 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 161.769 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -29.3729 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.3841 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 133.474 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.8706 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 66.5895 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,22) -171.586 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.5149 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -56.0548 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,22) 65.7697 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 59.7009 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -177.839 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,22) -56.0145 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 163.9185 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -82.9201 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7729 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 65.7272 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.8886 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -64.4185 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -33.0142 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 80.1472 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -163.1598 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0014 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -105.52 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,22) 110.3352 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 105.5133 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0054 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,22) -144.1502 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -110.3266 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 144.1548 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,22) 0.01 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,19) -122.9654 calculate D2E/DX2 analytically ! ! D63 D(2,7,20,21) 72.686 calculate D2E/DX2 analytically ! ! D64 D(8,7,20,19) 136.3622 calculate D2E/DX2 analytically ! ! D65 D(8,7,20,21) -27.9864 calculate D2E/DX2 analytically ! ! D66 D(9,7,20,19) -7.2623 calculate D2E/DX2 analytically ! ! D67 D(9,7,20,21) -171.6108 calculate D2E/DX2 analytically ! ! D68 D(3,9,22,19) 122.9722 calculate D2E/DX2 analytically ! ! D69 D(3,9,22,23) -72.6672 calculate D2E/DX2 analytically ! ! D70 D(7,9,22,19) 7.2459 calculate D2E/DX2 analytically ! ! D71 D(7,9,22,23) 171.6065 calculate D2E/DX2 analytically ! ! D72 D(10,9,22,19) -136.3657 calculate D2E/DX2 analytically ! ! D73 D(10,9,22,23) 27.9949 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) -0.005 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 132.1331 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -109.0502 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -132.1379 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0002 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 118.817 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 109.0431 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -118.8188 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -0.0021 calculate D2E/DX2 analytically ! ! D83 D(22,19,20,7) 11.9199 calculate D2E/DX2 analytically ! ! D84 D(22,19,20,21) -179.6619 calculate D2E/DX2 analytically ! ! D85 D(20,19,22,9) -11.9132 calculate D2E/DX2 analytically ! ! D86 D(20,19,22,23) 179.6672 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342916 -0.672148 -0.660310 2 6 0 -1.372573 -1.395742 0.130442 3 6 0 -1.372796 1.395580 0.130551 4 6 0 -2.343055 0.671878 -0.660244 5 1 0 -3.133629 -1.316316 -1.053697 6 1 0 -3.133809 1.316147 -1.053326 7 6 0 0.337761 -0.668427 -0.989679 8 1 0 0.056763 -1.181650 -1.870079 9 6 0 0.337570 0.668298 -0.989543 10 1 0 0.056489 1.181585 -1.869926 11 1 0 -1.150507 2.407043 -0.047492 12 1 0 -1.150255 -2.407219 -0.047608 13 6 0 -1.027803 0.762589 1.405699 14 1 0 -0.092004 1.153540 1.882499 15 1 0 -1.895968 1.151397 1.995324 16 6 0 -1.027617 -0.762832 1.405636 17 1 0 -0.091727 -1.153586 1.882407 18 1 0 -1.895673 -1.151886 1.995264 19 8 0 2.145999 0.000081 0.133810 20 6 0 1.411287 -1.142860 -0.196761 21 8 0 1.950115 -2.208496 0.052670 22 6 0 1.411143 1.143013 -0.196685 23 8 0 1.949425 2.209021 0.052520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445836 0.000000 3 C 2.417042 2.791322 0.000000 4 C 1.344025 2.417038 1.445858 0.000000 5 H 1.093130 2.123631 3.443451 2.175483 0.000000 6 H 2.175613 3.443487 2.123450 1.093110 2.632463 7 C 2.700838 2.170000 2.905347 3.015248 3.531912 8 H 2.735250 2.467980 3.562060 3.264720 3.295940 9 C 3.014994 2.905033 2.170000 2.700778 3.999003 10 H 3.264451 3.561785 2.467905 2.735132 4.133110 11 H 3.358393 3.813417 1.050795 2.192815 4.336891 12 H 2.192788 1.050816 3.813469 3.358412 2.477107 13 C 2.838377 2.530522 1.464821 2.450763 3.847724 14 H 3.855595 3.347895 2.183651 3.429981 4.896214 15 H 3.252302 3.199944 1.952105 2.735300 4.113142 16 C 2.450789 1.464817 2.530560 2.838420 3.284805 17 H 3.430020 2.183709 3.347892 3.855628 4.230880 18 H 2.735369 1.952091 3.200022 3.252382 3.294804 19 O 4.607914 3.785324 3.785412 4.607976 5.569339 20 C 3.811887 2.814407 3.781788 4.195613 4.628248 21 O 4.615064 3.421531 4.902771 5.218822 5.278682 22 C 4.195558 3.781714 2.814460 3.811936 5.238102 23 O 5.218568 4.902659 3.421247 4.614784 6.284040 6 7 8 9 10 6 H 0.000000 7 C 3.999298 0.000000 8 H 4.133501 1.057101 0.000000 9 C 3.531891 1.336725 2.067971 0.000000 10 H 3.295899 2.067969 2.363236 1.057140 0.000000 11 H 2.476942 3.544175 4.202148 2.474888 2.505964 12 H 4.336982 2.474891 2.506055 3.543962 4.201975 13 C 3.284584 3.106510 3.960691 2.758681 3.475769 14 H 4.230613 3.428362 4.422340 2.944253 3.755467 15 H 3.294489 4.148679 4.919106 3.759190 4.330491 16 C 3.847687 2.758750 3.475860 3.106244 3.960474 17 H 4.896159 2.944268 3.755527 3.428068 4.422103 18 H 4.113158 3.759234 4.330562 4.148435 4.918914 19 O 5.569353 2.231335 3.126814 2.231334 3.126813 20 C 5.238160 1.416426 2.153191 2.249814 3.168281 21 O 6.284315 2.461298 2.887240 3.458677 4.332995 22 C 4.628217 2.249956 3.168383 1.416523 2.153209 23 O 5.278200 3.458807 4.333037 2.461261 2.886976 11 12 13 14 15 11 H 0.000000 12 H 4.814263 0.000000 13 C 2.197965 3.489238 0.000000 14 H 2.533094 4.186193 1.120669 0.000000 15 H 2.511066 4.170541 1.119169 1.807489 0.000000 16 C 3.489240 2.197946 1.525421 2.185235 2.183126 17 H 4.186120 2.533187 2.185226 2.307126 2.929331 18 H 4.170624 2.510943 2.183117 2.929322 2.303283 19 O 4.085743 4.085743 3.503162 3.065460 4.596548 20 C 4.380283 2.860480 3.485366 3.443350 4.583316 21 O 5.561213 3.108350 4.418826 4.338411 5.463985 22 C 2.860434 4.380312 2.942926 2.565652 3.967613 23 O 3.107861 5.561270 3.575912 2.937737 4.436226 16 17 18 19 20 16 C 0.000000 17 H 1.120664 0.000000 18 H 1.119171 1.807473 0.000000 19 O 3.503058 3.065282 4.596428 0.000000 20 C 2.942847 2.565561 3.967497 1.398353 0.000000 21 O 3.575940 2.937668 4.436234 2.218730 1.219890 22 C 3.485287 3.443197 4.583255 1.398405 2.285873 23 O 4.418780 4.338423 5.463948 2.219159 3.403945 21 22 23 21 O 0.000000 22 C 3.403716 0.000000 23 O 4.417517 1.219928 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 -2.321686 -0.672151 -0.731458 2 6 0 -1.375911 -1.395744 0.088520 3 6 0 -1.376140 1.395578 0.088621 4 6 0 -2.321829 0.671874 -0.731398 5 1 0 -3.100033 -1.316321 -1.148778 6 1 0 -3.100228 1.316143 -1.148413 7 6 0 0.367789 -0.668427 -0.978917 8 1 0 0.113774 -1.181651 -1.867478 9 6 0 0.367592 0.668298 -0.978788 10 1 0 0.113492 1.181585 -1.867334 11 1 0 -1.148527 2.407042 -0.082560 12 1 0 -1.148264 -2.407221 -0.082667 13 6 0 -1.070198 0.762588 1.373698 14 1 0 -0.149377 1.153540 1.878817 15 1 0 -1.955942 1.151395 1.936570 16 6 0 -1.070008 -0.762833 1.373641 17 1 0 -0.149094 -1.153585 1.878734 18 1 0 -1.955642 -1.151888 1.936520 19 8 0 2.140920 0.000084 0.199198 20 6 0 1.416633 -1.142858 -0.153627 21 8 0 1.947604 -2.208493 0.112122 22 6 0 1.416483 1.143015 -0.153556 23 8 0 1.946914 2.209024 0.111950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2624971 0.8645635 0.6560778 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.387350984510 -1.270181443669 -1.382255840520 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.600094786653 -2.637573730929 0.167278758010 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.600528559702 2.637260321651 0.167468924702 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -4.387621879885 1.269658137490 -1.382141023329 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -5.858213106969 -2.487485544162 -2.170875417449 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -5.858582132135 2.487149355300 -2.170186906753 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 0.695019796238 -1.263143251151 -1.849884625147 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 0.215001284057 -2.232996257418 -3.529021277272 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 0.694648038047 1.262899968537 -1.849640955243 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.214468599478 2.232872059091 -3.528749296698 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -2.170401059211 4.548649552903 -0.156015236483 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -2.169904693614 -4.548988348974 -0.156217468084 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -2.022380936090 1.441082664005 2.595913928289 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -0.282281932614 2.179875102494 3.550449872374 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -3.696194906103 2.175821437033 3.659587650950 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -2.022022527234 -1.441545716426 2.595806093789 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -0.281747021942 -2.179960302714 3.550292198128 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -3.695628482125 -2.176753545822 3.659492948093 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 4.045751798485 0.000158077319 0.376429443961 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 2.677047833336 -2.159688269282 -0.290312774633 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O21 Shell 21 SP 6 bf 51 - 54 3.680438785306 -4.173446942518 0.211880464020 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C22 Shell 22 SP 6 bf 55 - 58 2.676765419660 2.159985391476 -0.290178277158 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 3.679133787701 4.174450372956 0.211554802098 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 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 471.5345444447 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) = 0.144634741116E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.31D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.61D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.78D-04 Max=7.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.37D-04 Max=2.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.07D-05 Max=5.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.28D-06 Max=9.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.89D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.14D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 53 RMS=7.57D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.41D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.21D-09 Max=2.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59218 -1.47011 -1.44546 -1.37377 -1.25938 Alpha occ. eigenvalues -- -1.19672 -1.19304 -0.99550 -0.88942 -0.88551 Alpha occ. eigenvalues -- -0.83083 -0.82130 -0.68427 -0.66673 -0.66385 Alpha occ. eigenvalues -- -0.66216 -0.63037 -0.60031 -0.58180 -0.57589 Alpha occ. eigenvalues -- -0.55519 -0.54586 -0.54417 -0.53482 -0.52946 Alpha occ. eigenvalues -- -0.48889 -0.47479 -0.45520 -0.45204 -0.44451 Alpha occ. eigenvalues -- -0.43200 -0.42230 -0.38047 -0.32872 Alpha virt. eigenvalues -- -0.03688 -0.03339 0.02818 0.05213 0.05751 Alpha virt. eigenvalues -- 0.08307 0.10679 0.10968 0.11453 0.11635 Alpha virt. eigenvalues -- 0.11812 0.12498 0.12574 0.14041 0.14557 Alpha virt. eigenvalues -- 0.14773 0.14872 0.15570 0.15662 0.15847 Alpha virt. eigenvalues -- 0.15946 0.16705 0.16942 0.17620 0.19028 Alpha virt. eigenvalues -- 0.20197 0.23070 0.23486 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.59218 -1.47011 -1.44546 -1.37377 -1.25938 1 1 C 1S 0.11687 0.34297 -0.00943 0.05311 0.09866 2 1PX 0.03251 0.05899 -0.00454 0.00305 -0.01116 3 1PY 0.01850 0.05874 0.00603 0.00872 0.02092 4 1PZ 0.02253 0.06513 -0.00252 0.01168 0.02630 5 2 C 1S 0.14168 0.32611 -0.03203 0.04720 0.05822 6 1PX 0.01372 -0.03411 -0.00983 -0.01204 -0.04881 7 1PY 0.04012 0.09226 0.00066 0.00852 0.01909 8 1PZ 0.00047 0.01846 0.00032 0.00993 0.04055 9 3 C 1S 0.14167 0.32615 0.03163 0.04723 0.05837 10 1PX 0.01372 -0.03409 0.00989 -0.01204 -0.04880 11 1PY -0.04012 -0.09227 0.00078 -0.00852 -0.01910 12 1PZ 0.00046 0.01845 -0.00035 0.00992 0.04055 13 4 C 1S 0.11686 0.34298 0.00898 0.05312 0.09873 14 1PX 0.03251 0.05901 0.00448 0.00306 -0.01114 15 1PY -0.01850 -0.05873 0.00611 -0.00871 -0.02088 16 1PZ 0.02253 0.06513 0.00243 0.01168 0.02631 17 5 H 1S 0.02843 0.09048 -0.00337 0.01544 0.03137 18 6 H 1S 0.02843 0.09049 0.00325 0.01545 0.03140 19 7 C 1S 0.32827 0.03839 -0.07718 -0.13030 -0.44806 20 1PX 0.06753 -0.07568 -0.03577 -0.02361 -0.02457 21 1PY 0.06854 0.00908 0.05454 -0.07302 -0.10861 22 1PZ 0.06267 -0.00162 -0.02635 -0.00583 0.01598 23 8 H 1S 0.08981 0.02458 -0.02954 -0.02870 -0.15466 24 9 C 1S 0.32824 0.03850 0.07732 -0.13027 -0.44795 25 1PX 0.06754 -0.07564 0.03589 -0.02363 -0.02459 26 1PY -0.06855 -0.00903 0.05452 0.07303 0.10866 27 1PZ 0.06264 -0.00158 0.02637 -0.00581 0.01603 28 10 H 1S 0.08980 0.02462 0.02957 -0.02868 -0.15461 29 11 H 1S 0.04521 0.08937 0.01718 0.01564 0.00523 30 12 H 1S 0.04521 0.08935 -0.01728 0.01563 0.00517 31 13 C 1S 0.13172 0.31820 0.01762 0.05602 0.13164 32 1PX 0.00272 -0.03332 0.00355 -0.00809 -0.02447 33 1PY -0.01662 -0.04175 0.00938 -0.00527 -0.02140 34 1PZ -0.03785 -0.07454 -0.00649 -0.00717 -0.00084 35 14 H 1S 0.04806 0.08455 0.01353 0.01783 0.03652 36 15 H 1S 0.03925 0.10979 0.00550 0.02163 0.05523 37 16 C 1S 0.13173 0.31818 -0.01802 0.05601 0.13156 38 1PX 0.00272 -0.03334 -0.00350 -0.00809 -0.02447 39 1PY 0.01662 0.04176 0.00933 0.00528 0.02143 40 1PZ -0.03786 -0.07453 0.00657 -0.00717 -0.00081 41 17 H 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0.15128 0.03358 0.18407 -0.09275 18 6 H 1S -0.08935 0.15111 -0.03360 -0.18408 -0.09276 19 7 C 1S 0.10342 -0.00252 -0.32398 0.04640 -0.00605 20 1PX -0.02249 -0.01727 -0.10135 -0.01882 -0.09882 21 1PY -0.06185 0.00158 0.18190 -0.02882 -0.03752 22 1PZ 0.02422 -0.02606 -0.05043 -0.02103 -0.00390 23 8 H 1S 0.05246 0.01489 -0.14352 0.04456 0.02683 24 9 C 1S -0.10358 -0.00270 0.32407 -0.04639 -0.00606 25 1PX 0.02252 -0.01723 0.10129 0.01884 -0.09882 26 1PY -0.06181 -0.00168 0.18188 -0.02883 0.03748 27 1PZ -0.02417 -0.02610 0.05042 0.02101 -0.00389 28 10 H 1S -0.05255 0.01480 0.14357 -0.04456 0.02681 29 11 H 1S -0.18658 -0.00339 -0.01838 -0.03786 0.24138 30 12 H 1S 0.18658 -0.00306 0.01838 0.03779 0.24139 31 13 C 1S -0.26669 -0.41533 -0.06954 0.36075 -0.18665 32 1PX 0.02776 -0.01806 0.02494 0.01138 -0.02831 33 1PY -0.13595 0.07337 -0.03475 0.17053 0.16724 34 1PZ 0.08899 -0.02918 0.01000 0.02267 -0.17459 35 14 H 1S -0.09343 -0.15760 -0.01537 0.18501 -0.09985 36 15 H 1S -0.11278 -0.14414 -0.04075 0.17344 -0.08025 37 16 C 1S 0.26748 -0.41486 0.06951 -0.36069 -0.18675 38 1PX -0.02772 -0.01808 -0.02492 -0.01141 -0.02829 39 1PY -0.13580 -0.07361 -0.03476 0.17058 -0.16718 40 1PZ -0.08894 -0.02934 -0.01001 -0.02261 -0.17461 41 17 H 1S 0.09371 -0.15744 0.01536 -0.18498 -0.09991 42 18 H 1S 0.11306 -0.14394 0.04073 -0.17341 -0.08030 43 19 O 1S 0.00004 0.05681 -0.00003 0.00000 0.09690 44 1PX 0.00000 0.00670 -0.00002 0.00000 0.04987 45 1PY -0.00393 0.00000 0.24488 0.05217 -0.00001 46 1PZ 0.00001 -0.00455 0.00001 0.00000 0.03737 47 20 C 1S 0.03741 -0.00784 -0.36233 -0.02480 -0.05882 48 1PX -0.05670 0.02765 0.10564 -0.01440 0.01430 49 1PY 0.02415 -0.00113 -0.12184 -0.01669 -0.02189 50 1PZ -0.02016 -0.00186 0.09532 -0.02967 0.02882 51 21 O 1S -0.08487 0.01960 0.30384 0.02567 0.02166 52 1PX -0.00848 0.00562 0.05240 0.00157 0.00521 53 1PY -0.00863 0.00324 -0.08230 -0.01862 -0.01484 54 1PZ -0.00099 -0.00290 0.04204 -0.01172 0.01087 55 22 C 1S -0.03741 -0.00790 0.36234 0.02480 -0.05884 56 1PX 0.05670 0.02774 -0.10562 0.01442 0.01429 57 1PY 0.02417 0.00118 -0.12189 -0.01669 0.02189 58 1PZ 0.02021 -0.00183 -0.09529 0.02966 0.02882 59 23 O 1S 0.08487 0.01976 -0.30383 -0.02566 0.02167 60 1PX 0.00848 0.00564 -0.05238 -0.00156 0.00521 61 1PY -0.00863 -0.00325 -0.08231 -0.01861 0.01485 62 1PZ 0.00101 -0.00290 -0.04203 0.01172 0.01087 11 12 13 14 15 O O O O O Eigenvalues -- -0.83083 -0.82130 -0.68427 -0.66673 -0.66385 1 1 C 1S -0.09372 0.01657 0.01721 0.04583 0.00852 2 1PX 0.01326 -0.02782 -0.09020 -0.22872 0.07325 3 1PY 0.05728 -0.02988 -0.06892 -0.14254 0.10224 4 1PZ -0.01302 0.02103 -0.09234 -0.19884 -0.07837 5 2 C 1S -0.01603 0.07041 -0.01339 0.01504 -0.02937 6 1PX 0.08377 -0.01325 0.00343 0.05697 0.15171 7 1PY -0.01561 -0.04818 -0.14374 -0.29545 0.04811 8 1PZ -0.00007 0.01780 -0.02979 -0.02771 -0.07066 9 3 C 1S 0.01610 0.07039 -0.01335 0.01536 -0.02810 10 1PX -0.08379 -0.01318 0.00345 0.05712 0.15242 11 1PY -0.01557 0.04819 0.14377 0.29570 -0.04710 12 1PZ 0.00009 0.01781 -0.02979 -0.02771 -0.07079 13 4 C 1S 0.09374 0.01648 0.01716 0.04550 0.00730 14 1PX -0.01331 -0.02781 -0.09019 -0.22859 0.07387 15 1PY 0.05732 0.02981 0.06889 0.14235 -0.10287 16 1PZ 0.01304 0.02102 -0.09232 -0.19874 -0.07813 17 5 H 1S -0.06056 0.02293 0.09907 0.23466 -0.04650 18 6 H 1S 0.06060 0.02287 0.09902 0.23434 -0.04770 19 7 C 1S 0.24895 -0.18396 0.02999 0.00466 0.03138 20 1PX -0.01189 0.20927 -0.02656 0.02409 -0.21640 21 1PY -0.15489 -0.18153 -0.19589 0.03005 -0.00877 22 1PZ -0.03512 0.24918 -0.23421 0.05290 0.09583 23 8 H 1S 0.16766 -0.17487 0.20805 -0.03402 0.00839 24 9 C 1S -0.24909 -0.18379 0.02993 0.00467 0.03132 25 1PX 0.01207 0.20921 -0.02660 0.02404 -0.21672 26 1PY -0.15472 0.18166 0.19589 -0.03005 0.00866 27 1PZ 0.03526 0.24916 -0.23414 0.05288 0.09581 28 10 H 1S -0.16776 -0.17473 0.20799 -0.03399 0.00843 29 11 H 1S -0.01752 0.05620 0.09246 0.20515 -0.01257 30 12 H 1S 0.01757 0.05619 0.09242 0.20481 -0.01397 31 13 C 1S 0.00253 -0.04403 0.03127 0.01786 -0.00541 32 1PX -0.01777 0.00822 0.00350 0.14115 0.23526 33 1PY 0.00015 0.05304 0.03992 0.13142 -0.04476 34 1PZ 0.00381 -0.03302 0.13084 0.17744 -0.03715 35 14 H 1S -0.00342 -0.00363 0.05968 0.17225 0.11953 36 15 H 1S 0.01122 -0.01968 0.06858 0.03297 -0.15281 37 16 C 1S -0.00255 -0.04404 0.03131 0.01809 -0.00446 38 1PX 0.01776 0.00821 0.00349 0.14116 0.23519 39 1PY 0.00010 -0.05303 -0.03995 -0.13147 0.04453 40 1PZ -0.00383 -0.03303 0.13087 0.17761 -0.03643 41 17 H 1S 0.00342 -0.00365 0.05970 0.17242 0.12022 42 18 H 1S -0.01122 -0.01967 0.06862 0.03317 -0.15203 43 19 O 1S -0.00005 -0.28820 0.13023 -0.02012 0.06190 44 1PX -0.00007 -0.22172 0.30223 -0.12944 -0.04088 45 1PY 0.53046 -0.00017 -0.00003 0.00007 0.00030 46 1PZ -0.00001 -0.09320 0.00885 0.04823 0.42100 47 20 C 1S -0.15399 0.33116 0.07000 -0.06288 0.03302 48 1PX -0.27708 -0.10963 0.10372 -0.09092 -0.11444 49 1PY -0.15750 0.01581 -0.23690 0.11353 -0.11626 50 1PZ -0.17364 -0.03165 -0.08371 0.04733 0.29687 51 21 O 1S 0.14796 -0.21759 -0.21704 0.12432 -0.10048 52 1PX -0.07447 -0.11679 -0.12426 0.04566 -0.17883 53 1PY -0.18345 0.14140 0.22784 -0.16632 0.11808 54 1PZ -0.05366 -0.04807 -0.15706 0.09785 0.16621 55 22 C 1S 0.15427 0.33108 0.07005 -0.06295 0.03278 56 1PX 0.27705 -0.10980 0.10359 -0.09081 -0.11407 57 1PY -0.15742 -0.01575 0.23696 -0.11365 0.11587 58 1PZ 0.17359 -0.03175 -0.08370 0.04738 0.29711 59 23 O 1S -0.14801 -0.21752 -0.21708 0.12438 -0.10027 60 1PX 0.07449 -0.11677 -0.12422 0.04567 -0.17828 61 1PY -0.18343 -0.14138 -0.22799 0.16643 -0.11806 62 1PZ 0.05366 -0.04807 -0.15698 0.09786 0.16650 16 17 18 19 20 O O O O O Eigenvalues -- -0.66216 -0.63037 -0.60031 -0.58180 -0.57589 1 1 C 1S -0.24746 0.03164 0.01252 -0.01173 -0.00722 2 1PX 0.12019 -0.00860 0.05906 -0.15339 -0.16791 3 1PY 0.13021 -0.01286 0.17722 0.10803 0.29755 4 1PZ 0.04888 -0.01361 -0.06546 0.02865 -0.07875 5 2 C 1S 0.25368 -0.05462 0.01330 -0.02690 0.02638 6 1PX 0.14731 -0.00459 0.16886 0.00392 0.18173 7 1PY -0.20100 0.05995 0.02345 0.00044 -0.05156 8 1PZ -0.02855 -0.00663 0.00127 0.19667 0.30294 9 3 C 1S -0.25383 0.05464 0.01321 -0.02687 0.02639 10 1PX -0.14653 0.00460 0.16884 0.00392 0.18166 11 1PY -0.20088 0.05995 -0.02351 -0.00048 0.05147 12 1PZ 0.02815 0.00663 0.00125 0.19665 0.30293 13 4 C 1S 0.24756 -0.03164 0.01261 -0.01175 -0.00719 14 1PX -0.12019 0.00862 0.05906 -0.15333 -0.16780 15 1PY 0.12997 -0.01288 -0.17716 -0.10807 -0.29757 16 1PZ -0.04947 0.01360 -0.06550 0.02867 -0.07872 17 5 H 1S -0.23938 0.02930 -0.07619 0.01645 -0.02060 18 6 H 1S 0.23951 -0.02931 -0.07613 0.01640 -0.02069 19 7 C 1S -0.01324 0.16558 -0.03003 0.04369 0.00640 20 1PX -0.06779 -0.02176 0.04917 0.06250 -0.02789 21 1PY 0.00587 -0.06938 -0.23400 -0.12205 0.17505 22 1PZ -0.00175 -0.09517 0.07629 0.05412 -0.03669 23 8 H 1S 0.00759 0.16669 0.01345 0.01886 -0.03845 24 9 C 1S 0.01342 -0.16559 -0.03004 0.04367 0.00643 25 1PX 0.06671 0.02174 0.04910 0.06248 -0.02786 26 1PY 0.00582 -0.06952 0.23400 0.12205 -0.17504 27 1PZ 0.00225 0.09518 0.07634 0.05414 -0.03676 28 10 H 1S -0.00758 -0.16674 0.01344 0.01884 -0.03840 29 11 H 1S -0.28151 0.06959 0.02162 -0.03188 0.03892 30 12 H 1S 0.28168 -0.06958 0.02171 -0.03187 0.03900 31 13 C 1S 0.19159 -0.04908 0.01522 -0.02146 -0.00966 32 1PX -0.01732 0.00516 0.26525 -0.26792 0.02737 33 1PY 0.05830 -0.01339 -0.02421 0.15343 0.29657 34 1PZ 0.14429 -0.03231 -0.10698 -0.06738 -0.19811 35 14 H 1S 0.13511 -0.02778 0.11409 -0.15025 0.01646 36 15 H 1S 0.15980 -0.04005 -0.19551 0.15863 -0.02719 37 16 C 1S -0.19159 0.04907 0.01517 -0.02145 -0.00968 38 1PX 0.01858 -0.00510 0.26521 -0.26789 0.02746 39 1PY 0.05837 -0.01340 0.02429 -0.15349 -0.29655 40 1PZ -0.14420 0.03228 -0.10704 -0.06738 -0.19813 41 17 H 1S -0.13432 0.02781 0.11402 -0.15025 0.01646 42 18 H 1S -0.16046 0.04000 -0.19554 0.15863 -0.02721 43 19 O 1S 0.00012 -0.00005 0.13089 0.17303 -0.07041 44 1PX -0.00020 -0.00008 0.23650 0.12172 0.01057 45 1PY -0.11596 -0.29805 -0.00004 -0.00005 0.00003 46 1PZ 0.00111 0.00000 -0.19058 0.32980 -0.12439 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0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.661700 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.262995 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.661697 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263008 Mulliken charges: 1 1 C -0.149579 2 C -0.070847 3 C -0.070862 4 C -0.149583 5 H 0.143950 6 H 0.143956 7 C -0.224608 8 H 0.159267 9 C -0.224652 10 H 0.159248 11 H 0.148060 12 H 0.148046 13 C -0.149247 14 H 0.115319 15 H 0.095518 16 C -0.149245 17 H 0.115329 18 H 0.095521 19 O -0.286190 20 C 0.338300 21 O -0.262995 22 C 0.338303 23 O -0.263008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005629 2 C 0.077199 3 C 0.077198 4 C -0.005628 7 C -0.065340 9 C -0.065404 13 C 0.061590 16 C 0.061605 19 O -0.286190 20 C 0.338300 21 O -0.262995 22 C 0.338303 23 O -0.263008 APT charges: 1 1 C -0.149579 2 C -0.070847 3 C -0.070862 4 C -0.149583 5 H 0.143950 6 H 0.143956 7 C -0.224608 8 H 0.159267 9 C -0.224652 10 H 0.159248 11 H 0.148060 12 H 0.148046 13 C -0.149247 14 H 0.115319 15 H 0.095518 16 C -0.149245 17 H 0.115329 18 H 0.095521 19 O -0.286190 20 C 0.338300 21 O -0.262995 22 C 0.338303 23 O -0.263008 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005629 2 C 0.077199 3 C 0.077198 4 C -0.005628 7 C -0.065340 9 C -0.065404 13 C 0.061590 16 C 0.061605 19 O -0.286190 20 C 0.338300 21 O -0.262995 22 C 0.338303 23 O -0.263008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2893 Y= -0.0009 Z= -0.9647 Tot= 6.3628 N-N= 4.715345444447D+02 E-N=-8.444860050421D+02 KE=-4.734009819792D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.592182 -1.416345 2 O -1.470113 -1.342293 3 O -1.445461 -1.222857 4 O -1.373773 -1.154414 5 O -1.259383 -1.120669 6 O -1.196719 -1.113171 7 O -1.193045 -1.109642 8 O -0.995504 -0.897581 9 O -0.889417 -0.835671 10 O -0.885507 -0.825592 11 O -0.830833 -0.752066 12 O -0.821300 -0.754769 13 O -0.684267 -0.638623 14 O -0.666727 -0.636390 15 O -0.663855 -0.620462 16 O -0.662158 -0.659337 17 O -0.630369 -0.582671 18 O -0.600306 -0.553967 19 O -0.581803 -0.536600 20 O -0.575886 -0.495622 21 O -0.555195 -0.523190 22 O -0.545858 -0.513852 23 O -0.544166 -0.520657 24 O -0.534823 -0.511489 25 O -0.529462 -0.506170 26 O -0.488894 -0.475425 27 O -0.474795 -0.501405 28 O -0.455195 -0.439446 29 O -0.452037 -0.424750 30 O -0.444508 -0.435176 31 O -0.432001 -0.395054 32 O -0.422303 -0.393036 33 O -0.380471 -0.386461 34 O -0.328717 -0.375194 35 V -0.036876 -0.292539 36 V -0.033390 -0.298840 37 V 0.028177 -0.262028 38 V 0.052135 -0.237507 39 V 0.057514 -0.253618 40 V 0.083073 -0.223871 41 V 0.106789 -0.262515 42 V 0.109679 -0.205504 43 V 0.114531 -0.259631 44 V 0.116355 -0.228175 45 V 0.118120 -0.239864 46 V 0.124976 -0.291015 47 V 0.125737 -0.272273 48 V 0.140407 -0.228933 49 V 0.145572 -0.183568 50 V 0.147735 -0.275441 51 V 0.148725 -0.287298 52 V 0.155699 -0.259122 53 V 0.156618 -0.210884 54 V 0.158469 -0.252236 55 V 0.159461 -0.238606 56 V 0.167054 -0.251536 57 V 0.169423 -0.226224 58 V 0.176203 -0.174353 59 V 0.190280 -0.178904 60 V 0.201974 -0.105669 61 V 0.230698 -0.076866 62 V 0.234864 -0.086552 Total kinetic energy from orbitals=-4.734009819792D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 93.253 -0.010 120.310 2.746 0.002 47.389 Calling FoFJK, ICntrl= 100147 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 0.007233192 -0.056652983 0.029692335 2 6 0.005782961 0.063328585 -0.044996312 3 6 0.005792459 -0.063376823 -0.044992424 4 6 0.007261530 0.056675160 0.029724193 5 1 -0.002036798 0.002877227 -0.017229016 6 1 -0.002059676 -0.002887440 -0.017252037 7 6 -0.069960056 -0.094697572 -0.016855857 8 1 -0.013176737 -0.025616736 -0.024899946 9 6 -0.069917043 0.094757459 -0.016858231 10 1 -0.013176690 0.025601455 -0.024875761 11 1 0.002344594 0.035005191 -0.002560679 12 1 0.002345449 -0.034990099 -0.002561268 13 6 -0.002659373 -0.002331936 0.015809224 14 1 0.001340236 0.000231831 -0.003714348 15 1 -0.003281572 -0.003838407 0.019214528 16 6 -0.002674170 0.002345168 0.015807370 17 1 0.001342706 -0.000235297 -0.003719970 18 1 -0.003281888 0.003835691 0.019215067 19 8 0.043433524 0.000124733 0.047577193 20 6 0.054866079 -0.026928529 0.013066805 21 8 -0.002157119 -0.007331295 0.008689850 22 6 0.054798924 0.026923400 0.013030555 23 8 -0.002160531 0.007181217 0.008688728 ------------------------------------------------------------------- Cartesian Forces: Max 0.094757459 RMS 0.031459396 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.099314580 RMS 0.016448574 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06564 0.00177 0.00317 0.00900 0.00954 Eigenvalues --- 0.01197 0.01217 0.01292 0.01841 0.01950 Eigenvalues --- 0.01995 0.02496 0.02521 0.03032 0.03065 Eigenvalues --- 0.03363 0.03642 0.03978 0.04108 0.04159 Eigenvalues --- 0.04376 0.04748 0.05129 0.05175 0.05526 Eigenvalues --- 0.06129 0.07051 0.07196 0.07961 0.08397 Eigenvalues --- 0.09246 0.10332 0.10762 0.10837 0.12321 Eigenvalues --- 0.13841 0.14988 0.16871 0.17715 0.29600 Eigenvalues --- 0.31455 0.32228 0.32311 0.33562 0.36164 Eigenvalues --- 0.36254 0.38457 0.39817 0.40033 0.40748 Eigenvalues --- 0.41835 0.43342 0.43877 0.44296 0.45065 Eigenvalues --- 0.47106 0.52523 0.52727 0.59086 0.69973 Eigenvalues --- 0.82415 1.19593 1.20970 Eigenvectors required to have negative eigenvalues: R4 R8 R7 R1 D60 1 0.56062 0.56061 -0.13427 -0.13426 0.12988 D58 D33 D3 D34 D6 1 -0.12988 0.12434 -0.12433 0.12367 -0.12367 RFO step: Lambda0=3.753992757D-03 Lambda=-7.61758084D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.03782804 RMS(Int)= 0.00127819 Iteration 2 RMS(Cart)= 0.00124917 RMS(Int)= 0.00042114 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00042114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73223 -0.01514 0.00000 -0.06751 -0.06761 2.66462 R2 2.53984 0.04413 0.00000 0.06249 0.06229 2.60213 R3 2.06572 0.00598 0.00000 0.00884 0.00884 2.07456 R4 4.10071 -0.01603 0.00000 0.05440 0.05442 4.15512 R5 1.98575 0.03461 0.00000 0.05391 0.05391 2.03966 R6 2.76810 0.02738 0.00000 0.02986 0.02993 2.79803 R7 2.73228 -0.01514 0.00000 -0.06753 -0.06763 2.66464 R8 4.10071 -0.01604 0.00000 0.05439 0.05441 4.15511 R9 1.98571 0.03462 0.00000 0.05393 0.05393 2.03964 R10 2.76811 0.02738 0.00000 0.02986 0.02993 2.79804 R11 2.06568 0.00599 0.00000 0.00887 0.00887 2.07455 R12 1.99763 0.03668 0.00000 0.04337 0.04337 2.04100 R13 2.52604 0.09931 0.00000 0.07481 0.07546 2.60150 R14 2.67666 0.08207 0.00000 0.07852 0.07871 2.75537 R15 1.99770 0.03665 0.00000 0.04334 0.04334 2.04104 R16 2.67684 0.08198 0.00000 0.07844 0.07863 2.75547 R17 2.11776 -0.00038 0.00000 -0.00110 -0.00110 2.11666 R18 2.11492 0.01134 0.00000 0.01601 0.01601 2.13093 R19 2.88263 -0.00314 0.00000 -0.00994 -0.00979 2.87284 R20 2.11775 -0.00038 0.00000 -0.00109 -0.00109 2.11666 R21 2.11493 0.01134 0.00000 0.01601 0.01601 2.13094 R22 2.64250 0.04462 0.00000 0.02070 0.02021 2.66272 R23 2.64260 0.04452 0.00000 0.02061 0.02013 2.66273 R24 2.30526 0.00723 0.00000 0.00019 0.00019 2.30545 R25 2.30533 0.00710 0.00000 0.00013 0.00013 2.30546 A1 2.09499 -0.00120 0.00000 -0.00789 -0.00828 2.08671 A2 1.96856 0.01149 0.00000 0.06547 0.06526 2.03383 A3 2.20090 -0.00974 0.00000 -0.04822 -0.04883 2.15207 A4 1.64979 -0.00025 0.00000 -0.00878 -0.00875 1.64105 A5 2.13064 0.00180 0.00000 -0.00002 -0.00018 2.13046 A6 2.00196 0.00079 0.00000 0.03500 0.03496 2.03692 A7 1.63926 -0.00574 0.00000 -0.01487 -0.01493 1.62432 A8 1.69001 0.00933 0.00000 0.00878 0.00860 1.69862 A9 2.11015 -0.00344 0.00000 -0.03022 -0.03017 2.07998 A10 1.64973 -0.00024 0.00000 -0.00876 -0.00873 1.64100 A11 2.13068 0.00180 0.00000 -0.00002 -0.00019 2.13049 A12 2.00190 0.00080 0.00000 0.03502 0.03498 2.03687 A13 1.63926 -0.00574 0.00000 -0.01488 -0.01494 1.62432 A14 1.68995 0.00933 0.00000 0.00880 0.00863 1.69858 A15 2.11020 -0.00345 0.00000 -0.03024 -0.03019 2.08002 A16 2.09496 -0.00120 0.00000 -0.00788 -0.00827 2.08669 A17 2.20117 -0.00977 0.00000 -0.04834 -0.04895 2.15222 A18 1.96829 0.01152 0.00000 0.06559 0.06539 2.03368 A19 1.62849 -0.00311 0.00000 -0.02461 -0.02399 1.60450 A20 1.91241 -0.00844 0.00000 -0.01986 -0.01977 1.89263 A21 1.76822 0.01298 0.00000 -0.00241 -0.00320 1.76502 A22 2.07779 0.01012 0.00000 0.04052 0.03985 2.11763 A23 2.10027 0.00520 0.00000 0.01419 0.01355 2.11381 A24 1.91240 -0.01532 0.00000 -0.02307 -0.02284 1.88956 A25 1.91274 -0.00845 0.00000 -0.01992 -0.01983 1.89291 A26 1.62839 -0.00310 0.00000 -0.02459 -0.02398 1.60442 A27 1.76821 0.01299 0.00000 -0.00240 -0.00319 1.76501 A28 2.07773 0.01013 0.00000 0.04055 0.03987 2.11760 A29 1.91248 -0.01533 0.00000 -0.02311 -0.02288 1.88960 A30 2.10010 0.00521 0.00000 0.01424 0.01360 2.11369 A31 2.00015 -0.00585 0.00000 -0.02232 -0.02220 1.97795 A32 1.69693 0.01341 0.00000 0.05818 0.05840 1.75533 A33 2.01764 0.00055 0.00000 -0.01168 -0.01181 2.00583 A34 1.87802 -0.00157 0.00000 -0.00951 -0.00926 1.86875 A35 1.92706 0.00309 0.00000 0.01682 0.01649 1.94354 A36 1.92573 -0.00951 0.00000 -0.02985 -0.02962 1.89610 A37 2.01760 0.00056 0.00000 -0.01166 -0.01179 2.00580 A38 2.00025 -0.00585 0.00000 -0.02236 -0.02223 1.97802 A39 1.69692 0.01341 0.00000 0.05818 0.05840 1.75532 A40 1.92705 0.00309 0.00000 0.01682 0.01649 1.94354 A41 1.92571 -0.00951 0.00000 -0.02984 -0.02962 1.89609 A42 1.87800 -0.00157 0.00000 -0.00950 -0.00926 1.86874 A43 1.91352 0.00270 0.00000 -0.01499 -0.01554 1.89798 A44 1.83049 0.01473 0.00000 0.03428 0.03409 1.86458 A45 2.40659 -0.00595 0.00000 -0.02112 -0.02192 2.38467 A46 2.01926 -0.00631 0.00000 0.00013 -0.00047 2.01879 A47 1.83035 0.01480 0.00000 0.03435 0.03417 1.86452 A48 2.40624 -0.00590 0.00000 -0.02095 -0.02174 2.38450 A49 2.01977 -0.00642 0.00000 -0.00012 -0.00073 2.01904 D1 -1.12186 -0.01084 0.00000 -0.03294 -0.03250 -1.15436 D2 -2.82363 -0.00415 0.00000 -0.00958 -0.00911 -2.83274 D3 0.61747 -0.00047 0.00000 -0.02183 -0.02163 0.59584 D4 2.21412 -0.01256 0.00000 -0.07558 -0.07631 2.13782 D5 0.51236 -0.00586 0.00000 -0.05222 -0.05292 0.45944 D6 -2.32972 -0.00218 0.00000 -0.06448 -0.06543 -2.39516 D7 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D8 -2.91915 -0.00467 0.00000 -0.06315 -0.06098 -2.98013 D9 2.91940 0.00466 0.00000 0.06310 0.06094 2.98034 D10 0.00020 -0.00001 0.00000 -0.00004 -0.00004 0.00016 D11 -1.16215 -0.00294 0.00000 -0.00781 -0.00798 -1.17013 D12 0.97519 0.00430 0.00000 0.01970 0.01948 0.99467 D13 2.99459 -0.00999 0.00000 -0.01540 -0.01513 2.97946 D14 0.97836 -0.00194 0.00000 -0.01104 -0.01112 0.96724 D15 3.11570 0.00530 0.00000 0.01647 0.01634 3.13204 D16 -1.14808 -0.00899 0.00000 -0.01863 -0.01827 -1.16635 D17 3.10385 -0.00505 0.00000 -0.04320 -0.04329 3.06056 D18 -1.04200 0.00218 0.00000 -0.01569 -0.01583 -1.05783 D19 0.97741 -0.01211 0.00000 -0.05079 -0.05044 0.92696 D20 -0.58931 -0.00020 0.00000 0.02125 0.02091 -0.56840 D21 -2.86082 0.00055 0.00000 0.03044 0.03003 -2.83079 D22 1.44733 -0.00310 0.00000 0.01669 0.01651 1.46383 D23 1.12457 0.00416 0.00000 0.02224 0.02222 1.14678 D24 -1.14695 0.00492 0.00000 0.03143 0.03134 -1.11561 D25 -3.12199 0.00127 0.00000 0.01768 0.01781 -3.10418 D26 2.84795 0.00245 0.00000 0.00365 0.00356 2.85151 D27 0.57643 0.00321 0.00000 0.01284 0.01268 0.58911 D28 -1.39861 -0.00044 0.00000 -0.00091 -0.00084 -1.39945 D29 1.12166 0.01085 0.00000 0.03297 0.03253 1.15419 D30 -2.21440 0.01256 0.00000 0.07559 0.07632 -2.13807 D31 2.82340 0.00415 0.00000 0.00961 0.00914 2.83254 D32 -0.51265 0.00586 0.00000 0.05223 0.05293 -0.45973 D33 -0.61757 0.00046 0.00000 0.02184 0.02163 -0.59594 D34 2.32956 0.00217 0.00000 0.06446 0.06542 2.39498 D35 -0.97513 -0.00431 0.00000 -0.01973 -0.01951 -0.99463 D36 1.16221 0.00293 0.00000 0.00779 0.00796 1.17017 D37 -2.99474 0.00999 0.00000 0.01544 0.01517 -2.97957 D38 -3.11567 -0.00530 0.00000 -0.01650 -0.01636 -3.13204 D39 -0.97834 0.00193 0.00000 0.01102 0.01110 -0.96724 D40 1.14790 0.00899 0.00000 0.01867 0.01832 1.16621 D41 1.04198 -0.00218 0.00000 0.01568 0.01582 1.05780 D42 -3.10388 0.00506 0.00000 0.04320 0.04329 -3.06058 D43 -0.97764 0.01211 0.00000 0.05085 0.05050 -0.92713 D44 2.86092 -0.00055 0.00000 -0.03043 -0.03003 2.83089 D45 -1.44723 0.00310 0.00000 -0.01668 -0.01650 -1.46373 D46 0.58945 0.00020 0.00000 -0.02125 -0.02092 0.56853 D47 1.14716 -0.00492 0.00000 -0.03144 -0.03136 1.11580 D48 3.12219 -0.00127 0.00000 -0.01769 -0.01783 3.10437 D49 -1.12431 -0.00417 0.00000 -0.02227 -0.02225 -1.14656 D50 -0.57621 -0.00321 0.00000 -0.01286 -0.01270 -0.58891 D51 1.39883 0.00044 0.00000 0.00089 0.00083 1.39966 D52 -2.84768 -0.00246 0.00000 -0.00368 -0.00359 -2.85127 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -1.84167 0.00431 0.00000 0.02317 0.02372 -1.81795 D55 1.92571 0.00314 0.00000 -0.02481 -0.02454 1.90118 D56 1.84155 -0.00431 0.00000 -0.02314 -0.02370 1.81785 D57 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00009 D58 -2.51590 -0.00117 0.00000 -0.04797 -0.04825 -2.56414 D59 -1.92556 -0.00314 0.00000 0.02478 0.02451 -1.90106 D60 2.51598 0.00117 0.00000 0.04793 0.04821 2.56419 D61 0.00017 -0.00001 0.00000 -0.00004 -0.00004 0.00013 D62 -2.14615 0.01331 0.00000 0.05041 0.05024 -2.09592 D63 1.26861 0.00081 0.00000 -0.01913 -0.01915 1.24946 D64 2.37997 0.00719 0.00000 0.07702 0.07700 2.45697 D65 -0.48845 -0.00531 0.00000 0.00748 0.00762 -0.48084 D66 -0.12675 0.00410 0.00000 0.01768 0.01794 -0.10881 D67 -2.99517 -0.00840 0.00000 -0.05186 -0.05144 -3.04662 D68 2.14627 -0.01331 0.00000 -0.05042 -0.05025 2.09602 D69 -1.26828 -0.00082 0.00000 0.01904 0.01906 -1.24922 D70 0.12646 -0.00409 0.00000 -0.01761 -0.01787 0.10859 D71 2.99510 0.00840 0.00000 0.05186 0.05144 3.04654 D72 -2.38003 -0.00718 0.00000 -0.07699 -0.07697 -2.45700 D73 0.48860 0.00531 0.00000 -0.00752 -0.00766 0.48094 D74 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D75 2.30616 -0.00494 0.00000 -0.02679 -0.02702 2.27914 D76 -1.90328 -0.01091 0.00000 -0.04675 -0.04687 -1.95015 D77 -2.30624 0.00493 0.00000 0.02679 0.02701 -2.27923 D78 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D79 2.07375 -0.00598 0.00000 -0.01998 -0.01987 2.05388 D80 1.90316 0.01091 0.00000 0.04676 0.04687 1.95003 D81 -2.07378 0.00598 0.00000 0.01995 0.01985 -2.05393 D82 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D83 0.20804 -0.00524 0.00000 -0.02978 -0.03020 0.17784 D84 -3.13569 0.00318 0.00000 0.01629 0.01714 -3.11856 D85 -0.20793 0.00523 0.00000 0.02975 0.03017 -0.17775 D86 3.13578 -0.00321 0.00000 -0.01637 -0.01720 3.11858 Item Value Threshold Converged? Maximum Force 0.099315 0.000015 NO RMS Force 0.016449 0.000010 NO Maximum Displacement 0.158977 0.000060 NO RMS Displacement 0.037625 0.000040 NO Predicted change in Energy=-4.008995D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337801 -0.688630 -0.658598 2 6 0 -1.400499 -1.384193 0.132552 3 6 0 -1.400728 1.384028 0.132650 4 6 0 -2.337940 0.688360 -0.658534 5 1 0 -3.124788 -1.291487 -1.130192 6 1 0 -3.125046 1.291231 -1.129896 7 6 0 0.330409 -0.688363 -1.031272 8 1 0 0.018590 -1.249949 -1.899550 9 6 0 0.330220 0.688292 -1.031160 10 1 0 0.018308 1.249911 -1.899406 11 1 0 -1.168941 2.424662 -0.035615 12 1 0 -1.168662 -2.424826 -0.035725 13 6 0 -1.024579 0.760012 1.421627 14 1 0 -0.074034 1.168013 1.851275 15 1 0 -1.866635 1.120274 2.079448 16 6 0 -1.024396 -0.760229 1.421563 17 1 0 -0.073748 -1.168032 1.851164 18 1 0 -1.866342 -1.120743 2.079391 19 8 0 2.165863 0.000127 0.176353 20 6 0 1.433917 -1.145233 -0.194894 21 8 0 1.944940 -2.215089 0.092575 22 6 0 1.433738 1.145401 -0.194832 23 8 0 1.944375 2.215474 0.092547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410057 0.000000 3 C 2.408337 2.768221 0.000000 4 C 1.376990 2.408338 1.410069 0.000000 5 H 1.097810 2.139226 3.424257 2.182060 0.000000 6 H 2.182138 3.424286 2.139137 1.097803 2.582718 7 C 2.694110 2.198797 2.940469 3.025622 3.508836 8 H 2.721694 2.482190 3.616923 3.293994 3.236428 9 C 3.025401 2.940205 2.198791 2.694054 3.983267 10 H 3.293751 3.616680 2.482117 2.721582 4.114542 11 H 3.383330 3.819591 1.079332 2.183880 4.339723 12 H 2.183857 1.079343 3.819630 3.383346 2.511721 13 C 2.854899 2.529950 1.480657 2.461123 3.889898 14 H 3.856323 3.350713 2.181846 3.413867 4.923961 15 H 3.315271 3.206251 2.019073 2.811623 4.207295 16 C 2.461143 1.480653 2.529972 2.854928 3.347437 17 H 3.413893 2.181885 3.350698 3.856338 4.267619 18 H 2.811686 2.019059 3.206317 3.315342 3.451704 19 O 4.631902 3.825859 3.825920 4.631949 5.600564 20 C 3.827448 2.863255 3.813090 4.219471 4.655960 21 O 4.608276 3.447310 4.914137 5.228504 5.296258 22 C 4.219390 3.812994 2.863282 3.827462 5.252950 23 O 5.228295 4.914000 3.447119 4.608083 6.284130 6 7 8 9 10 6 H 0.000000 7 C 3.983552 0.000000 8 H 4.114901 1.080053 0.000000 9 C 3.508867 1.376655 2.146624 0.000000 10 H 3.236437 2.146618 2.499860 1.080072 0.000000 11 H 2.511665 3.595874 4.288035 2.500714 2.502662 12 H 4.339784 2.500726 2.502748 3.595697 4.287878 13 C 3.347302 3.154441 4.019746 2.802996 3.515235 14 H 4.267463 3.452360 4.463610 2.949913 3.752712 15 H 3.451480 4.216011 5.000445 3.832579 4.404668 16 C 3.889879 2.803045 3.515314 3.154211 4.019543 17 H 4.923933 2.949892 3.752744 3.452089 4.463373 18 H 4.207312 3.832609 4.404728 4.215805 5.000273 19 O 5.600621 2.302449 3.237722 2.302444 3.237705 20 C 5.253068 1.458077 2.218100 2.297673 3.262825 21 O 6.284384 2.490108 2.934431 3.507097 4.436906 22 C 4.655977 2.297751 3.262883 1.458131 2.218093 23 O 5.296001 3.507154 4.436920 2.490081 2.934267 11 12 13 14 15 11 H 0.000000 12 H 4.849487 0.000000 13 C 2.217083 3.505399 0.000000 14 H 2.517607 4.203269 1.120089 0.000000 15 H 2.581026 4.186747 1.127642 1.807695 0.000000 16 C 3.505394 2.217066 1.520240 2.192250 2.162977 17 H 4.203193 2.517680 2.192244 2.336046 2.915974 18 H 4.186826 2.580911 2.162973 2.915958 2.241016 19 O 4.128464 4.128490 3.508141 3.030918 4.597558 20 C 4.420904 2.904498 3.505324 3.436835 4.604215 21 O 5.589274 3.123295 4.408588 4.314472 5.440627 22 C 2.904444 4.420896 2.967286 2.541740 4.008172 23 O 3.122967 5.589261 3.563638 2.874766 4.435205 16 17 18 19 20 16 C 0.000000 17 H 1.120086 0.000000 18 H 1.127644 1.807683 0.000000 19 O 3.508053 3.030749 4.597453 0.000000 20 C 2.967231 2.541638 4.008077 1.409050 0.000000 21 O 3.563675 2.874728 4.435189 2.227781 1.219990 22 C 3.505221 3.436653 4.604131 1.409056 2.290634 23 O 4.408480 4.314356 5.440539 2.227969 3.411385 21 22 23 21 O 0.000000 22 C 3.411279 0.000000 23 O 4.430564 1.219998 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 -2.324420 -0.688631 -0.711752 2 6 0 -1.402975 -1.384182 0.097821 3 6 0 -1.403192 1.384039 0.097856 4 6 0 -2.324554 0.688358 -0.711721 5 1 0 -3.101916 -1.291496 -1.198828 6 1 0 -3.102167 1.291223 -1.198593 7 6 0 0.350647 -0.688385 -1.031508 8 1 0 0.056084 -1.249988 -1.905778 9 6 0 0.350463 0.688270 -1.031428 10 1 0 0.055811 1.249872 -1.905694 11 1 0 -1.168113 2.424668 -0.065808 12 1 0 -1.167856 -2.424819 -0.065809 13 6 0 -1.052649 0.760049 1.394043 14 1 0 -0.110798 1.168055 1.842425 15 1 0 -1.907567 1.120329 2.035050 16 6 0 -1.052473 -0.760192 1.394015 17 1 0 -0.110522 -1.167990 1.842368 18 1 0 -1.907284 -1.120688 2.035046 19 8 0 2.161827 0.000123 0.212219 20 6 0 1.437371 -1.145242 -0.173428 21 8 0 1.942596 -2.215094 0.124129 22 6 0 1.437202 1.145392 -0.173418 23 8 0 1.942053 2.215469 0.123995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2429280 0.8536290 0.6522332 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 469.1809812269 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\exots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000006 -0.003225 0.000007 Ang= 0.37 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) = -0.262478598853E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9994 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 -0.004660625 -0.024516562 0.019082123 2 6 0.009954600 0.030524757 -0.021623741 3 6 0.009960781 -0.030552595 -0.021621651 4 6 -0.004646860 0.024529485 0.019100139 5 1 0.003023833 0.002709678 -0.013394698 6 1 0.003015926 -0.002716354 -0.013409307 7 6 -0.025629317 -0.033094816 -0.008353087 8 1 -0.006414905 -0.012353267 -0.005863407 9 6 -0.025598974 0.033128950 -0.008372054 10 1 -0.006416134 0.012344656 -0.005854833 11 1 -0.001538225 0.014483882 0.001431962 12 1 -0.001535064 -0.014477137 0.001430250 13 6 -0.005585794 0.003618948 0.006377442 14 1 0.001486694 -0.000627386 -0.003113539 15 1 0.001486792 -0.001731374 0.009671030 16 6 -0.005595683 -0.003612043 0.006378505 17 1 0.001487665 0.000625275 -0.003117332 18 1 0.001486900 0.001731278 0.009671551 19 8 0.009629233 0.000044446 0.024499074 20 6 0.026445913 -0.005929092 -0.001679321 21 8 -0.003382540 -0.002638439 0.005225839 22 6 0.026397675 0.005917256 -0.001693838 23 8 -0.003371891 0.002590455 0.005228893 ------------------------------------------------------------------- Cartesian Forces: Max 0.033128950 RMS 0.013482714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034709001 RMS 0.006356360 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06377 0.00177 0.00317 0.00900 0.00955 Eigenvalues --- 0.01216 0.01234 0.01292 0.01923 0.01961 Eigenvalues --- 0.01994 0.02495 0.02516 0.03030 0.03127 Eigenvalues --- 0.03360 0.03639 0.04002 0.04106 0.04152 Eigenvalues --- 0.04374 0.04747 0.05141 0.05173 0.05513 Eigenvalues --- 0.06125 0.07066 0.07195 0.07962 0.08393 Eigenvalues --- 0.09243 0.10367 0.10736 0.10951 0.12301 Eigenvalues --- 0.13826 0.14966 0.16813 0.17697 0.29582 Eigenvalues --- 0.31393 0.32228 0.32310 0.33561 0.36193 Eigenvalues --- 0.36251 0.38459 0.39886 0.40025 0.40723 Eigenvalues --- 0.41830 0.43341 0.43830 0.44292 0.44850 Eigenvalues --- 0.47101 0.52519 0.52716 0.58917 0.69920 Eigenvalues --- 0.80532 1.19593 1.20867 Eigenvectors required to have negative eigenvalues: R4 R8 R1 R7 D60 1 -0.56600 -0.56599 0.13072 0.13072 -0.12794 D58 D33 D3 D34 D6 1 0.12794 -0.12493 0.12492 -0.12069 0.12069 RFO step: Lambda0=3.999012809D-04 Lambda=-2.67281341D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04893410 RMS(Int)= 0.00223715 Iteration 2 RMS(Cart)= 0.00213654 RMS(Int)= 0.00091079 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00091078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66462 -0.00455 0.00000 -0.03136 -0.03123 2.63339 R2 2.60213 0.01685 0.00000 0.03650 0.03678 2.63891 R3 2.07456 0.00210 0.00000 0.00207 0.00207 2.07663 R4 4.15512 -0.00709 0.00000 -0.01000 -0.01017 4.14495 R5 2.03966 0.01341 0.00000 0.03454 0.03454 2.07420 R6 2.79803 0.00989 0.00000 0.01529 0.01541 2.81344 R7 2.66464 -0.00455 0.00000 -0.03138 -0.03125 2.63340 R8 4.15511 -0.00710 0.00000 -0.00998 -0.01015 4.14496 R9 2.03964 0.01341 0.00000 0.03455 0.03455 2.07419 R10 2.79804 0.00989 0.00000 0.01529 0.01540 2.81344 R11 2.07455 0.00210 0.00000 0.00208 0.00208 2.07663 R12 2.04100 0.01299 0.00000 0.02202 0.02202 2.06302 R13 2.60150 0.03471 0.00000 0.04546 0.04547 2.64697 R14 2.75537 0.02974 0.00000 0.04777 0.04794 2.80331 R15 2.04104 0.01298 0.00000 0.02199 0.02199 2.06303 R16 2.75547 0.02971 0.00000 0.04770 0.04787 2.80334 R17 2.11666 -0.00016 0.00000 0.00198 0.00198 2.11864 R18 2.13093 0.00398 0.00000 0.00357 0.00357 2.13450 R19 2.87284 -0.00042 0.00000 0.00139 0.00168 2.87451 R20 2.11666 -0.00016 0.00000 0.00198 0.00198 2.11864 R21 2.13094 0.00398 0.00000 0.00357 0.00357 2.13451 R22 2.66272 0.01376 0.00000 0.00245 0.00198 2.66470 R23 2.66273 0.01373 0.00000 0.00243 0.00196 2.66469 R24 2.30545 0.00213 0.00000 0.00006 0.00006 2.30551 R25 2.30546 0.00209 0.00000 0.00005 0.00005 2.30551 A1 2.08671 -0.00151 0.00000 -0.01512 -0.01543 2.07128 A2 2.03383 0.00744 0.00000 0.06435 0.06150 2.09533 A3 2.15207 -0.00533 0.00000 -0.03305 -0.03610 2.11597 A4 1.64105 -0.00024 0.00000 -0.00721 -0.00707 1.63397 A5 2.13046 0.00021 0.00000 -0.00647 -0.00670 2.12376 A6 2.03692 0.00212 0.00000 0.03547 0.03555 2.07247 A7 1.62432 -0.00199 0.00000 0.00727 0.00725 1.63157 A8 1.69862 0.00366 0.00000 0.01738 0.01721 1.71582 A9 2.07998 -0.00270 0.00000 -0.03400 -0.03397 2.04601 A10 1.64100 -0.00024 0.00000 -0.00719 -0.00705 1.63395 A11 2.13049 0.00021 0.00000 -0.00648 -0.00671 2.12378 A12 2.03687 0.00212 0.00000 0.03549 0.03557 2.07244 A13 1.62432 -0.00200 0.00000 0.00725 0.00723 1.63155 A14 1.69858 0.00366 0.00000 0.01741 0.01724 1.71582 A15 2.08002 -0.00271 0.00000 -0.03402 -0.03399 2.04603 A16 2.08669 -0.00151 0.00000 -0.01511 -0.01543 2.07127 A17 2.15222 -0.00535 0.00000 -0.03317 -0.03623 2.11600 A18 2.03368 0.00746 0.00000 0.06447 0.06163 2.09531 A19 1.60450 -0.00190 0.00000 -0.02205 -0.02149 1.58301 A20 1.89263 -0.00315 0.00000 -0.01308 -0.01313 1.87950 A21 1.76502 0.00387 0.00000 -0.02054 -0.02114 1.74387 A22 2.11763 0.00524 0.00000 0.04757 0.04699 2.16462 A23 2.11381 0.00185 0.00000 0.00296 0.00182 2.11563 A24 1.88956 -0.00603 0.00000 -0.01703 -0.01703 1.87254 A25 1.89291 -0.00316 0.00000 -0.01322 -0.01328 1.87963 A26 1.60442 -0.00190 0.00000 -0.02200 -0.02143 1.58298 A27 1.76501 0.00388 0.00000 -0.02054 -0.02115 1.74386 A28 2.11760 0.00525 0.00000 0.04760 0.04701 2.16460 A29 1.88960 -0.00604 0.00000 -0.01706 -0.01706 1.87254 A30 2.11369 0.00185 0.00000 0.00303 0.00189 2.11558 A31 1.97795 -0.00329 0.00000 -0.02972 -0.03000 1.94795 A32 1.75533 0.00779 0.00000 0.06992 0.07012 1.82546 A33 2.00583 -0.00051 0.00000 -0.01554 -0.01557 1.99026 A34 1.86875 -0.00099 0.00000 -0.00853 -0.00806 1.86069 A35 1.94354 0.00152 0.00000 0.00361 0.00244 1.94598 A36 1.89610 -0.00419 0.00000 -0.01274 -0.01261 1.88349 A37 2.00580 -0.00050 0.00000 -0.01552 -0.01555 1.99025 A38 1.97802 -0.00330 0.00000 -0.02976 -0.03004 1.94797 A39 1.75532 0.00778 0.00000 0.06993 0.07013 1.82545 A40 1.94354 0.00152 0.00000 0.00361 0.00244 1.94598 A41 1.89609 -0.00419 0.00000 -0.01273 -0.01260 1.88349 A42 1.86874 -0.00099 0.00000 -0.00852 -0.00805 1.86068 A43 1.89798 -0.00039 0.00000 -0.01147 -0.01200 1.88598 A44 1.86458 0.00670 0.00000 0.02992 0.02883 1.89340 A45 2.38467 -0.00337 0.00000 -0.02206 -0.02382 2.36086 A46 2.01879 -0.00211 0.00000 0.00861 0.00704 2.02582 A47 1.86452 0.00673 0.00000 0.02997 0.02887 1.89339 A48 2.38450 -0.00335 0.00000 -0.02191 -0.02367 2.36083 A49 2.01904 -0.00215 0.00000 0.00841 0.00683 2.02587 D1 -1.15436 -0.00442 0.00000 -0.02533 -0.02490 -1.17927 D2 -2.83274 -0.00193 0.00000 -0.02847 -0.02811 -2.86085 D3 0.59584 -0.00006 0.00000 -0.00368 -0.00310 0.59274 D4 2.13782 -0.00821 0.00000 -0.13687 -0.13846 1.99936 D5 0.45944 -0.00572 0.00000 -0.14001 -0.14167 0.31777 D6 -2.39516 -0.00385 0.00000 -0.11522 -0.11666 -2.51182 D7 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00003 D8 -2.98013 -0.00525 0.00000 -0.12843 -0.12387 -3.10400 D9 2.98034 0.00524 0.00000 0.12835 0.12380 3.10414 D10 0.00016 0.00000 0.00000 -0.00006 -0.00005 0.00011 D11 -1.17013 -0.00135 0.00000 -0.01517 -0.01499 -1.18512 D12 0.99467 0.00271 0.00000 0.02370 0.02360 1.01826 D13 2.97946 -0.00341 0.00000 -0.00926 -0.00880 2.97066 D14 0.96724 -0.00139 0.00000 -0.02162 -0.02169 0.94555 D15 3.13204 0.00266 0.00000 0.01725 0.01689 -3.13425 D16 -1.16635 -0.00346 0.00000 -0.01571 -0.01550 -1.18185 D17 3.06056 -0.00400 0.00000 -0.05254 -0.05251 3.00805 D18 -1.05783 0.00005 0.00000 -0.01368 -0.01392 -1.07175 D19 0.92696 -0.00607 0.00000 -0.04664 -0.04632 0.88064 D20 -0.56840 -0.00034 0.00000 0.00260 0.00196 -0.56643 D21 -2.83079 0.00109 0.00000 0.04060 0.03976 -2.79103 D22 1.46383 -0.00078 0.00000 0.02345 0.02318 1.48701 D23 1.14678 0.00175 0.00000 0.01075 0.01106 1.15784 D24 -1.11561 0.00318 0.00000 0.04875 0.04886 -1.06675 D25 -3.10418 0.00131 0.00000 0.03161 0.03228 -3.07190 D26 2.85151 0.00100 0.00000 0.02233 0.02182 2.87332 D27 0.58911 0.00243 0.00000 0.06033 0.05961 0.64873 D28 -1.39945 0.00056 0.00000 0.04318 0.04303 -1.35642 D29 1.15419 0.00442 0.00000 0.02540 0.02498 1.17917 D30 -2.13807 0.00821 0.00000 0.13694 0.13854 -1.99953 D31 2.83254 0.00193 0.00000 0.02853 0.02817 2.86071 D32 -0.45973 0.00572 0.00000 0.14007 0.14174 -0.31799 D33 -0.59594 0.00006 0.00000 0.00370 0.00312 -0.59281 D34 2.39498 0.00385 0.00000 0.11524 0.11669 2.51167 D35 -0.99463 -0.00271 0.00000 -0.02374 -0.02364 -1.01827 D36 1.17017 0.00135 0.00000 0.01514 0.01495 1.18512 D37 -2.97957 0.00341 0.00000 0.00932 0.00886 -2.97071 D38 -3.13204 -0.00266 0.00000 -0.01728 -0.01692 3.13423 D39 -0.96724 0.00139 0.00000 0.02160 0.02167 -0.94557 D40 1.16621 0.00346 0.00000 0.01578 0.01557 1.18178 D41 1.05780 -0.00005 0.00000 0.01366 0.01391 1.07172 D42 -3.06058 0.00401 0.00000 0.05254 0.05250 -3.00808 D43 -0.92713 0.00607 0.00000 0.04672 0.04640 -0.88073 D44 2.83089 -0.00109 0.00000 -0.04060 -0.03976 2.79113 D45 -1.46373 0.00078 0.00000 -0.02345 -0.02318 -1.48691 D46 0.56853 0.00034 0.00000 -0.00262 -0.00198 0.56655 D47 1.11580 -0.00318 0.00000 -0.04880 -0.04891 1.06689 D48 3.10437 -0.00131 0.00000 -0.03165 -0.03232 3.07204 D49 -1.14656 -0.00175 0.00000 -0.01082 -0.01113 -1.15769 D50 -0.58891 -0.00243 0.00000 -0.06037 -0.05966 -0.64856 D51 1.39966 -0.00056 0.00000 -0.04323 -0.04307 1.35658 D52 -2.85127 -0.00100 0.00000 -0.02240 -0.02188 -2.87315 D53 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D54 -1.81795 0.00205 0.00000 0.01372 0.01425 -1.80370 D55 1.90118 0.00019 0.00000 -0.03772 -0.03760 1.86358 D56 1.81785 -0.00205 0.00000 -0.01368 -0.01420 1.80365 D57 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00006 D58 -2.56414 -0.00186 0.00000 -0.05142 -0.05182 -2.61596 D59 -1.90106 -0.00019 0.00000 0.03766 0.03754 -1.86352 D60 2.56419 0.00186 0.00000 0.05136 0.05177 2.61596 D61 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D62 -2.09592 0.00678 0.00000 0.07110 0.07109 -2.02482 D63 1.24946 -0.00154 0.00000 -0.04161 -0.04134 1.20812 D64 2.45697 0.00603 0.00000 0.11001 0.10987 2.56684 D65 -0.48084 -0.00229 0.00000 -0.00270 -0.00257 -0.48341 D66 -0.10881 0.00284 0.00000 0.04120 0.04181 -0.06700 D67 -3.04662 -0.00549 0.00000 -0.07151 -0.07063 -3.11724 D68 2.09602 -0.00679 0.00000 -0.07116 -0.07114 2.02487 D69 -1.24922 0.00153 0.00000 0.04145 0.04120 -1.20803 D70 0.10859 -0.00283 0.00000 -0.04107 -0.04169 0.06691 D71 3.04654 0.00549 0.00000 0.07154 0.07065 3.11719 D72 -2.45700 -0.00603 0.00000 -0.10996 -0.10982 -2.56683 D73 0.48094 0.00228 0.00000 0.00264 0.00252 0.48346 D74 -0.00008 0.00000 0.00000 0.00002 0.00001 -0.00006 D75 2.27914 -0.00374 0.00000 -0.05334 -0.05358 2.22556 D76 -1.95015 -0.00665 0.00000 -0.06952 -0.06969 -2.01984 D77 -2.27923 0.00374 0.00000 0.05333 0.05357 -2.22566 D78 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D79 2.05388 -0.00291 0.00000 -0.01620 -0.01613 2.03775 D80 1.95003 0.00665 0.00000 0.06952 0.06969 2.01972 D81 -2.05393 0.00291 0.00000 0.01617 0.01609 -2.03784 D82 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D83 0.17784 -0.00435 0.00000 -0.06818 -0.06885 0.10899 D84 -3.11856 0.00153 0.00000 0.01264 0.01442 -3.10414 D85 -0.17775 0.00435 0.00000 0.06813 0.06880 -0.10895 D86 3.11858 -0.00154 0.00000 -0.01268 -0.01444 3.10414 Item Value Threshold Converged? Maximum Force 0.034709 0.000015 NO RMS Force 0.006356 0.000010 NO Maximum Displacement 0.209798 0.000060 NO RMS Displacement 0.048973 0.000040 NO Predicted change in Energy=-1.730741D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336070 -0.698368 -0.658880 2 6 0 -1.405444 -1.366995 0.134092 3 6 0 -1.405668 1.366809 0.134181 4 6 0 -2.336199 0.698083 -0.658824 5 1 0 -3.073510 -1.268269 -1.241110 6 1 0 -3.073796 1.267918 -1.240917 7 6 0 0.304440 -0.700348 -1.067135 8 1 0 -0.030737 -1.311191 -1.907579 9 6 0 0.304286 0.700369 -1.067071 10 1 0 -0.030979 1.311203 -1.907493 11 1 0 -1.180620 2.430825 -0.014089 12 1 0 -1.180312 -2.430993 -0.014201 13 6 0 -1.005137 0.760459 1.433590 14 1 0 -0.027390 1.171389 1.797030 15 1 0 -1.793072 1.107814 2.164577 16 6 0 -1.004966 -0.760669 1.433528 17 1 0 -0.027112 -1.171404 1.796898 18 1 0 -1.792785 -1.108262 2.164529 19 8 0 2.121303 0.000151 0.245751 20 6 0 1.418519 -1.141118 -0.192400 21 8 0 1.881779 -2.218268 0.144637 22 6 0 1.418327 1.141318 -0.192349 23 8 0 1.881367 2.218557 0.144706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393532 0.000000 3 C 2.399906 2.733805 0.000000 4 C 1.396451 2.399910 1.393534 0.000000 5 H 1.098907 2.164109 3.408336 2.179271 0.000000 6 H 2.179286 3.408345 2.164099 1.098906 2.536186 7 C 2.671884 2.193415 2.939519 3.015841 3.429773 8 H 2.692463 2.461982 3.637432 3.303290 3.115203 9 C 3.015719 2.939382 2.193421 2.671859 3.913480 10 H 3.303158 3.637303 2.461970 2.692421 4.044099 11 H 3.397450 3.807354 1.097615 2.180238 4.332655 12 H 2.180225 1.097619 3.807376 3.397460 2.537998 13 C 2.877149 2.524876 1.488808 2.480687 3.943085 14 H 3.854540 3.332835 2.168618 3.403796 4.945813 15 H 3.395445 3.224563 2.083187 2.904214 4.345571 16 C 2.480703 1.488807 2.524882 2.877164 3.419096 17 H 3.403806 2.168635 3.332802 3.854533 4.303418 18 H 2.904274 2.083182 3.224616 3.395511 3.642009 19 O 4.601571 3.784112 3.784141 4.601595 5.550290 20 C 3.809273 2.851734 3.791093 4.206912 4.614572 21 O 4.554776 3.395676 4.864175 5.190567 5.232368 22 C 4.206850 3.791026 2.851739 3.809267 5.204095 23 O 5.190469 4.864096 3.395613 4.554708 6.215243 6 7 8 9 10 6 H 0.000000 7 C 3.913662 0.000000 8 H 4.044311 1.091705 0.000000 9 C 3.429836 1.400717 2.205690 0.000000 10 H 3.115274 2.205685 2.622395 1.091710 0.000000 11 H 2.538025 3.621955 4.348589 2.511613 2.481976 12 H 4.332673 2.511630 2.482007 3.621877 4.348512 13 C 3.419042 3.178454 4.050259 2.823386 3.523512 14 H 4.303374 3.437579 4.459523 2.921463 3.707162 15 H 3.641878 4.255933 5.053699 3.874077 4.441632 16 C 3.943079 2.823384 3.523520 3.178328 4.050151 17 H 4.945795 2.921387 3.707115 3.437393 4.459356 18 H 4.345604 3.874067 4.441628 4.255830 5.053626 19 O 5.550357 2.348480 3.314774 2.348479 3.314760 20 C 5.204203 1.483445 2.251912 2.323281 3.325126 21 O 6.215382 2.502093 2.948237 3.532020 4.508553 22 C 4.614617 2.323301 3.325148 1.483463 2.251903 23 O 5.232333 3.532034 4.508563 2.502096 2.948200 11 12 13 14 15 11 H 0.000000 12 H 4.861818 0.000000 13 C 2.217362 3.508867 0.000000 14 H 2.489231 4.193679 1.121134 0.000000 15 H 2.621458 4.200680 1.129531 1.804651 0.000000 16 C 3.508857 2.217352 1.521127 2.195594 2.155638 17 H 4.193603 2.489280 2.195590 2.342792 2.906654 18 H 4.200745 2.621375 2.155638 2.906627 2.216076 19 O 4.108331 4.108369 3.429818 2.897437 4.497904 20 C 4.421096 2.906794 3.483381 3.375821 4.574643 21 O 5.569340 3.073578 4.343788 4.226713 5.352337 22 C 2.906739 4.421093 2.943112 2.459396 3.983629 23 O 3.073441 5.569331 3.481261 2.733146 4.337641 16 17 18 19 20 16 C 0.000000 17 H 1.121133 0.000000 18 H 1.129532 1.804645 0.000000 19 O 3.429755 2.897288 4.497818 0.000000 20 C 2.943070 2.459282 3.983550 1.410098 0.000000 21 O 3.481255 2.733085 4.337568 2.233603 1.220024 22 C 3.483300 3.375659 4.574573 1.410095 2.282436 23 O 4.343704 4.226566 5.352270 2.233630 3.408120 21 22 23 21 O 0.000000 22 C 3.408103 0.000000 23 O 4.436825 1.220023 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 -2.321798 -0.698306 -0.673766 2 6 0 -1.390217 -1.366941 0.118078 3 6 0 -1.390346 1.366864 0.118080 4 6 0 -2.321878 0.698144 -0.673753 5 1 0 -3.059976 -1.268200 -1.255066 6 1 0 -3.060174 1.267986 -1.254953 7 6 0 0.318205 -0.700392 -1.085281 8 1 0 -0.018031 -1.311250 -1.925292 9 6 0 0.318100 0.700325 -1.085262 10 1 0 -0.018181 1.311145 -1.925288 11 1 0 -1.165445 2.430867 -0.030501 12 1 0 -1.165305 -2.430952 -0.030459 13 6 0 -0.988232 0.760540 1.417013 14 1 0 -0.010022 1.171448 1.779232 15 1 0 -1.775252 1.107946 2.148961 16 6 0 -0.988114 -0.760587 1.416999 17 1 0 -0.009825 -1.171345 1.779174 18 1 0 -1.775041 -1.108130 2.148983 19 8 0 2.136712 0.000087 0.225338 20 6 0 1.433348 -1.141172 -0.211909 21 8 0 1.896987 -2.218328 0.124590 22 6 0 1.433235 1.141264 -0.211929 23 8 0 1.896729 2.218497 0.124519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2291987 0.8674081 0.6641172 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 469.5704134180 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\exots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000001 -0.007684 0.000018 Ang= 0.88 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) = -0.442603557154E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9991 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 -0.007705505 -0.003548096 0.009587941 2 6 0.008783489 0.007555365 -0.006702152 3 6 0.008786781 -0.007563799 -0.006702428 4 6 -0.007705521 0.003548476 0.009591732 5 1 0.004441773 0.000983312 -0.007267319 6 1 0.004443380 -0.000983193 -0.007273177 7 6 -0.003810109 -0.003916085 -0.002746940 8 1 -0.001626956 -0.003417351 0.001486554 9 6 -0.003792641 0.003929083 -0.002756194 10 1 -0.001628696 0.003415200 0.001488110 11 1 -0.003294406 0.003076349 0.002311291 12 1 -0.003291142 -0.003074508 0.002309748 13 6 -0.004746700 0.002413403 0.001304945 14 1 0.001056199 -0.001123993 -0.001478998 15 1 0.002078492 0.000352849 0.002471597 16 6 -0.004751342 -0.002412067 0.001306579 17 1 0.001055687 0.001122987 -0.001480047 18 1 0.002078670 -0.000351934 0.002471723 19 8 -0.002280303 0.000004177 0.008940774 20 6 0.007308695 -0.000499751 -0.005579140 21 8 -0.001347498 -0.000771713 0.002148247 22 6 0.007292169 0.000493876 -0.005581772 23 8 -0.001344519 0.000767413 0.002148923 ------------------------------------------------------------------- Cartesian Forces: Max 0.009591732 RMS 0.004425847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004957006 RMS 0.001511870 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06360 0.00177 0.00317 0.00900 0.00954 Eigenvalues --- 0.01215 0.01242 0.01291 0.01874 0.01991 Eigenvalues --- 0.02053 0.02489 0.02499 0.03025 0.03137 Eigenvalues --- 0.03306 0.03627 0.03864 0.04100 0.04144 Eigenvalues --- 0.04370 0.04745 0.05105 0.05165 0.05492 Eigenvalues --- 0.06112 0.07073 0.07192 0.07940 0.08373 Eigenvalues --- 0.09186 0.10348 0.10487 0.10796 0.12193 Eigenvalues --- 0.13774 0.14851 0.16589 0.17643 0.29532 Eigenvalues --- 0.31333 0.32227 0.32309 0.33558 0.36189 Eigenvalues --- 0.36239 0.38446 0.39883 0.39966 0.40612 Eigenvalues --- 0.41813 0.43336 0.43806 0.44278 0.44750 Eigenvalues --- 0.47083 0.52490 0.52680 0.58872 0.69862 Eigenvalues --- 0.80070 1.19588 1.20817 Eigenvectors required to have negative eigenvalues: R4 R8 R7 R1 D60 1 0.56732 0.56731 -0.13072 -0.13072 0.12955 D58 D33 D3 D34 D6 1 -0.12955 0.12441 -0.12440 0.12133 -0.12133 RFO step: Lambda0=6.542340530D-07 Lambda=-8.16167704D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03643551 RMS(Int)= 0.00183015 Iteration 2 RMS(Cart)= 0.00159896 RMS(Int)= 0.00065512 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00065512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63339 0.00045 0.00000 0.00204 0.00239 2.63578 R2 2.63891 0.00170 0.00000 0.00660 0.00734 2.64625 R3 2.07663 0.00036 0.00000 -0.00093 -0.00093 2.07571 R4 4.14495 -0.00110 0.00000 -0.02409 -0.02419 4.12077 R5 2.07420 0.00199 0.00000 0.00938 0.00938 2.08358 R6 2.81344 0.00109 0.00000 0.00159 0.00141 2.81485 R7 2.63340 0.00045 0.00000 0.00204 0.00239 2.63579 R8 4.14496 -0.00110 0.00000 -0.02410 -0.02419 4.12077 R9 2.07419 0.00199 0.00000 0.00939 0.00939 2.08358 R10 2.81344 0.00109 0.00000 0.00158 0.00141 2.81485 R11 2.07663 0.00036 0.00000 -0.00093 -0.00093 2.07570 R12 2.06302 0.00127 0.00000 0.00316 0.00316 2.06619 R13 2.64697 0.00496 0.00000 0.01243 0.01215 2.65912 R14 2.80331 0.00425 0.00000 0.01309 0.01310 2.81641 R15 2.06303 0.00127 0.00000 0.00315 0.00315 2.06619 R16 2.80334 0.00424 0.00000 0.01305 0.01306 2.81640 R17 2.11864 0.00003 0.00000 0.00306 0.00306 2.12169 R18 2.13450 0.00026 0.00000 -0.00385 -0.00385 2.13066 R19 2.87451 0.00045 0.00000 0.00240 0.00197 2.87648 R20 2.11864 0.00003 0.00000 0.00306 0.00306 2.12169 R21 2.13451 0.00026 0.00000 -0.00385 -0.00385 2.13066 R22 2.66470 0.00180 0.00000 -0.00012 -0.00015 2.66455 R23 2.66469 0.00180 0.00000 -0.00011 -0.00015 2.66455 R24 2.30551 0.00076 0.00000 0.00066 0.00066 2.30617 R25 2.30551 0.00076 0.00000 0.00066 0.00066 2.30617 A1 2.07128 -0.00057 0.00000 -0.00868 -0.00904 2.06224 A2 2.09533 0.00202 0.00000 0.01653 0.01283 2.10816 A3 2.11597 -0.00133 0.00000 -0.00353 -0.00712 2.10885 A4 1.63397 -0.00025 0.00000 -0.01204 -0.01211 1.62187 A5 2.12376 -0.00020 0.00000 -0.01175 -0.01212 2.11163 A6 2.07247 0.00079 0.00000 0.01355 0.01383 2.08630 A7 1.63157 -0.00009 0.00000 0.03654 0.03671 1.66828 A8 1.71582 0.00122 0.00000 0.02140 0.02152 1.73734 A9 2.04601 -0.00086 0.00000 -0.01574 -0.01678 2.02923 A10 1.63395 -0.00025 0.00000 -0.01202 -0.01209 1.62186 A11 2.12378 -0.00020 0.00000 -0.01176 -0.01214 2.11164 A12 2.07244 0.00079 0.00000 0.01356 0.01385 2.08629 A13 1.63155 -0.00009 0.00000 0.03654 0.03671 1.66826 A14 1.71582 0.00123 0.00000 0.02142 0.02153 1.73735 A15 2.04603 -0.00086 0.00000 -0.01575 -0.01679 2.02923 A16 2.07127 -0.00057 0.00000 -0.00868 -0.00904 2.06223 A17 2.11600 -0.00133 0.00000 -0.00355 -0.00714 2.10886 A18 2.09531 0.00202 0.00000 0.01656 0.01286 2.10817 A19 1.58301 -0.00088 0.00000 -0.02182 -0.02169 1.56132 A20 1.87950 -0.00061 0.00000 -0.00367 -0.00374 1.87576 A21 1.74387 0.00041 0.00000 0.00158 0.00169 1.74556 A22 2.16462 0.00180 0.00000 0.02925 0.02920 2.19381 A23 2.11563 -0.00023 0.00000 -0.01193 -0.01207 2.10356 A24 1.87254 -0.00095 0.00000 -0.00424 -0.00438 1.86816 A25 1.87963 -0.00061 0.00000 -0.00376 -0.00383 1.87580 A26 1.58298 -0.00087 0.00000 -0.02180 -0.02166 1.56132 A27 1.74386 0.00041 0.00000 0.00158 0.00169 1.74556 A28 2.16460 0.00180 0.00000 0.02925 0.02920 2.19380 A29 1.87254 -0.00095 0.00000 -0.00424 -0.00438 1.86816 A30 2.11558 -0.00023 0.00000 -0.01189 -0.01203 2.10355 A31 1.94795 -0.00084 0.00000 -0.01662 -0.01704 1.93091 A32 1.82546 0.00231 0.00000 0.03508 0.03495 1.86040 A33 1.99026 -0.00036 0.00000 -0.00686 -0.00687 1.98338 A34 1.86069 -0.00037 0.00000 -0.00319 -0.00289 1.85780 A35 1.94598 -0.00011 0.00000 -0.01530 -0.01590 1.93008 A36 1.88349 -0.00047 0.00000 0.01189 0.01178 1.89528 A37 1.99025 -0.00036 0.00000 -0.00686 -0.00687 1.98338 A38 1.94797 -0.00085 0.00000 -0.01664 -0.01706 1.93091 A39 1.82545 0.00231 0.00000 0.03509 0.03496 1.86041 A40 1.94598 -0.00011 0.00000 -0.01530 -0.01590 1.93008 A41 1.88349 -0.00046 0.00000 0.01190 0.01178 1.89528 A42 1.86068 -0.00037 0.00000 -0.00318 -0.00289 1.85780 A43 1.88598 -0.00034 0.00000 -0.00147 -0.00218 1.88380 A44 1.89340 0.00128 0.00000 0.00964 0.00856 1.90197 A45 2.36086 -0.00063 0.00000 -0.00692 -0.00737 2.35348 A46 2.02582 -0.00041 0.00000 0.00222 0.00178 2.02761 A47 1.89339 0.00129 0.00000 0.00966 0.00858 1.90197 A48 2.36083 -0.00062 0.00000 -0.00690 -0.00735 2.35348 A49 2.02587 -0.00041 0.00000 0.00218 0.00174 2.02761 D1 -1.17927 -0.00104 0.00000 -0.01433 -0.01427 -1.19354 D2 -2.86085 -0.00075 0.00000 -0.04842 -0.04837 -2.90922 D3 0.59274 0.00037 0.00000 0.00587 0.00607 0.59882 D4 1.99936 -0.00443 0.00000 -0.14540 -0.14573 1.85363 D5 0.31777 -0.00414 0.00000 -0.17949 -0.17983 0.13794 D6 -2.51182 -0.00302 0.00000 -0.12520 -0.12539 -2.63721 D7 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -3.10400 -0.00351 0.00000 -0.13318 -0.13200 3.04718 D9 3.10414 0.00351 0.00000 0.13310 0.13193 -3.04712 D10 0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00006 D11 -1.18512 -0.00055 0.00000 -0.00641 -0.00626 -1.19138 D12 1.01826 0.00089 0.00000 0.01540 0.01565 1.03391 D13 2.97066 -0.00017 0.00000 0.01025 0.01037 2.98103 D14 0.94555 -0.00079 0.00000 -0.01547 -0.01579 0.92977 D15 -3.13425 0.00065 0.00000 0.00634 0.00612 -3.12813 D16 -1.18185 -0.00041 0.00000 0.00119 0.00084 -1.18101 D17 3.00805 -0.00150 0.00000 -0.02115 -0.02122 2.98683 D18 -1.07175 -0.00006 0.00000 0.00066 0.00069 -1.07106 D19 0.88064 -0.00113 0.00000 -0.00449 -0.00459 0.87606 D20 -0.56643 -0.00045 0.00000 -0.00662 -0.00693 -0.57336 D21 -2.79103 0.00074 0.00000 0.03467 0.03436 -2.75667 D22 1.48701 0.00028 0.00000 0.02667 0.02662 1.51363 D23 1.15784 0.00015 0.00000 -0.00512 -0.00504 1.15280 D24 -1.06675 0.00134 0.00000 0.03617 0.03625 -1.03051 D25 -3.07190 0.00088 0.00000 0.02817 0.02851 -3.04339 D26 2.87332 0.00052 0.00000 0.04485 0.04451 2.91784 D27 0.64873 0.00171 0.00000 0.08614 0.08580 0.73453 D28 -1.35642 0.00125 0.00000 0.07814 0.07806 -1.27835 D29 1.17917 0.00104 0.00000 0.01440 0.01434 1.19351 D30 -1.99953 0.00443 0.00000 0.14549 0.14583 -1.85371 D31 2.86071 0.00075 0.00000 0.04850 0.04846 2.90917 D32 -0.31799 0.00414 0.00000 0.17960 0.17994 -0.13805 D33 -0.59281 -0.00037 0.00000 -0.00583 -0.00603 -0.59885 D34 2.51167 0.00302 0.00000 0.12526 0.12545 2.63712 D35 -1.01827 -0.00089 0.00000 -0.01539 -0.01564 -1.03391 D36 1.18512 0.00055 0.00000 0.00641 0.00625 1.19137 D37 -2.97071 0.00018 0.00000 -0.01021 -0.01033 -2.98104 D38 3.13423 -0.00065 0.00000 -0.00632 -0.00610 3.12812 D39 -0.94557 0.00079 0.00000 0.01548 0.01579 -0.92978 D40 1.18178 0.00042 0.00000 -0.00114 -0.00079 1.18099 D41 1.07172 0.00006 0.00000 -0.00063 -0.00066 1.07105 D42 -3.00808 0.00150 0.00000 0.02117 0.02123 -2.98685 D43 -0.88073 0.00113 0.00000 0.00455 0.00465 -0.87608 D44 2.79113 -0.00074 0.00000 -0.03469 -0.03438 2.75675 D45 -1.48691 -0.00028 0.00000 -0.02670 -0.02665 -1.51355 D46 0.56655 0.00044 0.00000 0.00658 0.00689 0.57344 D47 1.06689 -0.00134 0.00000 -0.03623 -0.03631 1.03059 D48 3.07204 -0.00088 0.00000 -0.02823 -0.02857 3.04347 D49 -1.15769 -0.00015 0.00000 0.00505 0.00497 -1.15272 D50 -0.64856 -0.00171 0.00000 -0.08620 -0.08587 -0.73443 D51 1.35658 -0.00125 0.00000 -0.07821 -0.07813 1.27845 D52 -2.87315 -0.00053 0.00000 -0.04493 -0.04459 -2.91774 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -1.80370 0.00073 0.00000 0.01699 0.01728 -1.78642 D55 1.86358 -0.00020 0.00000 -0.00162 -0.00156 1.86202 D56 1.80365 -0.00073 0.00000 -0.01697 -0.01726 1.78639 D57 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D58 -2.61596 -0.00092 0.00000 -0.01857 -0.01881 -2.63477 D59 -1.86352 0.00020 0.00000 0.00156 0.00150 -1.86202 D60 2.61596 0.00092 0.00000 0.01856 0.01879 2.63475 D61 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D62 -2.02482 0.00236 0.00000 0.04978 0.04998 -1.97484 D63 1.20812 -0.00132 0.00000 -0.02324 -0.02299 1.18513 D64 2.56684 0.00321 0.00000 0.07785 0.07765 2.64448 D65 -0.48341 -0.00047 0.00000 0.00483 0.00468 -0.47873 D66 -0.06700 0.00157 0.00000 0.04507 0.04520 -0.02179 D67 -3.11724 -0.00211 0.00000 -0.02795 -0.02777 3.13818 D68 2.02487 -0.00236 0.00000 -0.04980 -0.05001 1.97486 D69 -1.20803 0.00132 0.00000 0.02319 0.02294 -1.18509 D70 0.06691 -0.00156 0.00000 -0.04499 -0.04513 0.02178 D71 3.11719 0.00212 0.00000 0.02800 0.02781 -3.13818 D72 -2.56683 -0.00321 0.00000 -0.07784 -0.07763 -2.64446 D73 0.48346 0.00047 0.00000 -0.00485 -0.00469 0.47877 D74 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00005 D75 2.22556 -0.00156 0.00000 -0.04191 -0.04185 2.18371 D76 -2.01984 -0.00235 0.00000 -0.04717 -0.04725 -2.06709 D77 -2.22566 0.00156 0.00000 0.04193 0.04186 -2.18380 D78 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D79 2.03775 -0.00079 0.00000 -0.00525 -0.00541 2.03234 D80 2.01972 0.00235 0.00000 0.04719 0.04727 2.06700 D81 -2.03784 0.00079 0.00000 0.00525 0.00541 -2.03243 D82 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D83 0.10899 -0.00255 0.00000 -0.07345 -0.07357 0.03542 D84 -3.10414 0.00030 0.00000 -0.01691 -0.01655 -3.12069 D85 -0.10895 0.00254 0.00000 0.07342 0.07354 -0.03541 D86 3.10414 -0.00030 0.00000 0.01690 0.01654 3.12069 Item Value Threshold Converged? Maximum Force 0.004957 0.000015 NO RMS Force 0.001512 0.000010 NO Maximum Displacement 0.181951 0.000060 NO RMS Displacement 0.036351 0.000040 NO Predicted change in Energy=-5.227179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334562 -0.700324 -0.656733 2 6 0 -1.403164 -1.358470 0.146260 3 6 0 -1.403380 1.358260 0.146331 4 6 0 -2.334678 0.700013 -0.656698 5 1 0 -2.987586 -1.263261 -1.337306 6 1 0 -2.987833 1.262882 -1.337201 7 6 0 0.279907 -0.703536 -1.075795 8 1 0 -0.075953 -1.341512 -1.889321 9 6 0 0.279787 0.703611 -1.075748 10 1 0 -0.076160 1.341569 -1.889251 11 1 0 -1.210971 2.437110 0.024865 12 1 0 -1.210627 -2.437293 0.024753 13 6 0 -1.007477 0.760977 1.452198 14 1 0 -0.009362 1.155831 1.781482 15 1 0 -1.759255 1.120338 2.211761 16 6 0 -1.007323 -0.761193 1.452149 17 1 0 -0.009112 -1.155863 1.781366 18 1 0 -1.758988 -1.120761 2.211725 19 8 0 2.089627 0.000151 0.267967 20 6 0 1.412987 -1.140144 -0.211660 21 8 0 1.863960 -2.219558 0.135900 22 6 0 1.412797 1.140357 -0.211598 23 8 0 1.863587 2.219828 0.136027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394796 0.000000 3 C 2.397869 2.716729 0.000000 4 C 1.400337 2.397877 1.394798 0.000000 5 H 1.098416 2.172654 3.403418 2.178064 0.000000 6 H 2.178067 3.403427 2.172661 1.098415 2.526143 7 C 2.647842 2.180615 2.928830 2.996940 3.325386 8 H 2.651737 2.430096 3.632453 3.284665 2.964532 9 C 2.996903 2.928789 2.180618 2.647838 3.822660 10 H 3.284631 3.632417 2.430100 2.651732 3.945400 11 H 3.401547 3.802381 1.102585 2.178245 4.324883 12 H 2.178237 1.102585 3.802388 3.401552 2.528070 13 C 2.888623 2.520733 1.489555 2.492513 3.974883 14 H 3.846655 3.307316 2.158236 3.399939 4.944558 15 H 3.445874 3.246165 2.109325 2.955645 4.448170 16 C 2.492519 1.489555 2.520734 2.888638 3.457538 17 H 3.399935 2.158240 3.307284 3.846646 4.313809 18 H 2.955690 2.109328 3.246206 3.445938 3.758374 19 O 4.573749 3.749700 3.749714 4.573761 5.472769 20 C 3.799428 2.847188 3.781812 4.198718 4.543928 21 O 4.534747 3.378710 4.845245 5.175005 5.159684 22 C 4.198684 3.781777 2.847183 3.799420 5.138869 23 O 5.174959 4.845201 3.378680 4.534719 6.151137 6 7 8 9 10 6 H 0.000000 7 C 3.822729 0.000000 8 H 3.945472 1.093378 0.000000 9 C 3.325430 1.407147 2.229570 0.000000 10 H 2.964589 2.229562 2.683081 1.093378 0.000000 11 H 2.528097 3.646618 4.385244 2.537464 2.480291 12 H 4.324890 2.537481 2.480303 3.646604 4.385228 13 C 3.457523 3.192632 4.056347 2.837402 3.517061 14 H 4.313807 3.421250 4.440265 2.907210 3.676036 15 H 3.758304 4.276999 5.070808 3.890896 4.438474 16 C 3.974893 2.837390 3.517050 3.192580 4.056307 17 H 4.944548 2.907146 3.675987 3.421141 4.440167 18 H 4.448223 3.890881 4.438459 4.276964 5.070797 19 O 5.472810 2.361346 3.338217 2.361344 3.338207 20 C 5.138929 1.490378 2.252119 2.330284 3.345261 21 O 6.151204 2.505145 2.938665 3.538731 4.532872 22 C 4.543957 2.330283 3.345267 1.490374 2.252110 23 O 5.159692 3.538730 4.532879 2.505141 2.938658 11 12 13 14 15 11 H 0.000000 12 H 4.874403 0.000000 13 C 2.210908 3.508247 0.000000 14 H 2.484199 4.176083 1.122752 0.000000 15 H 2.610942 4.211976 1.127496 1.802367 0.000000 16 C 3.508241 2.210905 1.522170 2.186176 2.163926 17 H 4.176028 2.484228 2.186174 2.311693 2.903331 18 H 4.212022 2.610901 2.163928 2.903303 2.241099 19 O 4.109965 4.109983 3.401958 2.834092 4.455003 20 C 4.442729 2.936297 3.498761 3.356664 4.587578 21 O 5.581406 3.084291 4.342969 4.196490 5.347130 22 C 2.936263 4.442724 2.961398 2.448498 3.991865 23 O 3.084230 5.581393 3.479017 2.710636 4.317700 16 17 18 19 20 16 C 0.000000 17 H 1.122752 0.000000 18 H 1.127496 1.802362 0.000000 19 O 3.401916 2.833981 4.454939 0.000000 20 C 2.961378 2.448421 3.991817 1.410020 0.000000 21 O 3.479024 2.710610 4.317657 2.235056 1.220373 22 C 3.498704 3.356539 4.587524 1.410018 2.280501 23 O 4.342900 4.196359 5.347065 2.235054 3.407834 21 22 23 21 O 0.000000 22 C 3.407834 0.000000 23 O 4.439386 1.220373 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 -2.312039 -0.700218 -0.673242 2 6 0 -1.379938 -1.358387 0.128915 3 6 0 -1.380006 1.358342 0.128894 4 6 0 -2.312080 0.700119 -0.673254 5 1 0 -2.965721 -1.263143 -1.353194 6 1 0 -2.965830 1.263000 -1.353174 7 6 0 0.302042 -0.703586 -1.094712 8 1 0 -0.054602 -1.341571 -1.907889 9 6 0 0.301999 0.703561 -1.094713 10 1 0 -0.054663 1.341510 -1.907909 11 1 0 -1.187650 2.437178 0.007214 12 1 0 -1.187572 -2.437225 0.007267 13 6 0 -0.982933 0.761082 1.434416 14 1 0 0.015506 1.155893 1.762767 15 1 0 -1.733992 1.120510 2.194659 16 6 0 -0.982861 -0.761088 1.434418 17 1 0 0.015631 -1.155801 1.762729 18 1 0 -1.733846 -1.120589 2.194699 19 8 0 2.113038 0.000047 0.247358 20 6 0 1.435894 -1.140227 -0.231607 21 8 0 1.887129 -2.219654 0.115574 22 6 0 1.435828 1.140274 -0.231622 23 8 0 1.886996 2.219732 0.115551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213357 0.8726147 0.6696027 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 469.8074852873 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\exots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.001043 0.000010 Ang= -0.12 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) = -0.496047167879E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 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 -0.001466610 0.001609921 0.005053859 2 6 0.001877939 0.001802146 -0.003014003 3 6 0.001878406 -0.001802922 -0.003015884 4 6 -0.001466550 -0.001610775 0.005057511 5 1 0.001833467 0.000425120 -0.002608576 6 1 0.001835639 -0.000424566 -0.002610609 7 6 0.001440968 -0.000218565 -0.000172840 8 1 -0.000092971 -0.000247000 0.001013452 9 6 0.001442991 0.000218562 -0.000178153 10 1 -0.000094181 0.000247734 0.001013381 11 1 -0.001883868 -0.000180808 0.001101561 12 1 -0.001882150 0.000180671 0.001101001 13 6 -0.001630638 0.000449588 -0.000176060 14 1 0.000527748 -0.000418030 -0.000550014 15 1 0.000810923 0.000362702 0.000418544 16 6 -0.001631965 -0.000449783 -0.000175568 17 1 0.000527586 0.000417541 -0.000550031 18 1 0.000810624 -0.000362057 0.000418428 19 8 -0.002229344 -0.000001516 0.001838736 20 6 -0.000112286 0.000816416 -0.002196160 21 8 -0.000192077 0.000199758 0.000212287 22 6 -0.000112084 -0.000814754 -0.002192929 23 8 -0.000191568 -0.000199381 0.000212066 ------------------------------------------------------------------- Cartesian Forces: Max 0.005057511 RMS 0.001513008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002416939 RMS 0.000588775 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06364 0.00177 0.00317 0.00899 0.00939 Eigenvalues --- 0.01213 0.01288 0.01289 0.01874 0.01959 Eigenvalues --- 0.01988 0.02482 0.02498 0.03019 0.03086 Eigenvalues --- 0.03286 0.03619 0.03812 0.04095 0.04138 Eigenvalues --- 0.04365 0.04741 0.05096 0.05158 0.05497 Eigenvalues --- 0.06101 0.07069 0.07189 0.07932 0.08355 Eigenvalues --- 0.09121 0.09891 0.10282 0.10563 0.12068 Eigenvalues --- 0.13726 0.14729 0.16323 0.17601 0.29503 Eigenvalues --- 0.31313 0.32227 0.32308 0.33556 0.36181 Eigenvalues --- 0.36226 0.38435 0.39851 0.39872 0.40443 Eigenvalues --- 0.41797 0.43331 0.43805 0.44256 0.44691 Eigenvalues --- 0.47064 0.52444 0.52654 0.58826 0.69836 Eigenvalues --- 0.80043 1.19578 1.20816 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 R7 1 -0.56634 -0.56633 -0.13201 0.13200 0.13071 R1 D34 D6 D33 D3 1 0.13071 -0.12692 0.12692 -0.12383 0.12382 RFO step: Lambda0=1.233549652D-05 Lambda=-1.51736039D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02110155 RMS(Int)= 0.00042971 Iteration 2 RMS(Cart)= 0.00038977 RMS(Int)= 0.00017127 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63578 -0.00183 0.00000 -0.00285 -0.00279 2.63299 R2 2.64625 -0.00242 0.00000 -0.00563 -0.00550 2.64075 R3 2.07571 0.00031 0.00000 0.00146 0.00146 2.07716 R4 4.12077 -0.00018 0.00000 -0.02187 -0.02187 4.09889 R5 2.08358 -0.00063 0.00000 -0.00002 -0.00002 2.08357 R6 2.81485 -0.00065 0.00000 0.00119 0.00114 2.81599 R7 2.63579 -0.00183 0.00000 -0.00286 -0.00280 2.63299 R8 4.12077 -0.00018 0.00000 -0.02189 -0.02189 4.09888 R9 2.08358 -0.00063 0.00000 -0.00002 -0.00002 2.08357 R10 2.81485 -0.00065 0.00000 0.00119 0.00114 2.81599 R11 2.07570 0.00031 0.00000 0.00146 0.00146 2.07716 R12 2.06619 -0.00058 0.00000 -0.00143 -0.00143 2.06475 R13 2.65912 -0.00097 0.00000 0.00533 0.00536 2.66448 R14 2.81641 -0.00187 0.00000 -0.00126 -0.00125 2.81515 R15 2.06619 -0.00058 0.00000 -0.00143 -0.00143 2.06475 R16 2.81640 -0.00187 0.00000 -0.00127 -0.00125 2.81514 R17 2.12169 0.00016 0.00000 0.00240 0.00240 2.12410 R18 2.13066 -0.00014 0.00000 -0.00267 -0.00267 2.12799 R19 2.87648 -0.00035 0.00000 0.00032 0.00020 2.87669 R20 2.12169 0.00016 0.00000 0.00240 0.00240 2.12410 R21 2.13066 -0.00014 0.00000 -0.00266 -0.00266 2.12799 R22 2.66455 -0.00057 0.00000 -0.00133 -0.00136 2.66319 R23 2.66455 -0.00057 0.00000 -0.00133 -0.00136 2.66319 R24 2.30617 -0.00019 0.00000 0.00049 0.00049 2.30666 R25 2.30617 -0.00019 0.00000 0.00049 0.00049 2.30666 A1 2.06224 0.00033 0.00000 -0.00140 -0.00146 2.06078 A2 2.10816 0.00024 0.00000 0.00070 -0.00025 2.10791 A3 2.10885 -0.00068 0.00000 -0.00482 -0.00575 2.10310 A4 1.62187 0.00011 0.00000 0.00318 0.00322 1.62508 A5 2.11163 0.00012 0.00000 -0.00865 -0.00906 2.10257 A6 2.08630 0.00001 0.00000 0.00285 0.00288 2.08917 A7 1.66828 0.00014 0.00000 0.03210 0.03219 1.70047 A8 1.73734 0.00009 0.00000 0.00099 0.00100 1.73834 A9 2.02923 -0.00025 0.00000 -0.00709 -0.00743 2.02179 A10 1.62186 0.00011 0.00000 0.00320 0.00323 1.62509 A11 2.11164 0.00012 0.00000 -0.00866 -0.00907 2.10258 A12 2.08629 0.00001 0.00000 0.00286 0.00288 2.08917 A13 1.66826 0.00014 0.00000 0.03212 0.03220 1.70047 A14 1.73735 0.00009 0.00000 0.00098 0.00099 1.73834 A15 2.02923 -0.00025 0.00000 -0.00710 -0.00744 2.02179 A16 2.06223 0.00033 0.00000 -0.00139 -0.00145 2.06077 A17 2.10886 -0.00068 0.00000 -0.00482 -0.00575 2.10310 A18 2.10817 0.00024 0.00000 0.00069 -0.00026 2.10791 A19 1.56132 0.00009 0.00000 0.00708 0.00704 1.56836 A20 1.87576 -0.00019 0.00000 -0.00088 -0.00090 1.87486 A21 1.74556 -0.00038 0.00000 -0.01440 -0.01440 1.73116 A22 2.19381 0.00002 0.00000 0.00653 0.00657 2.20038 A23 2.10356 0.00001 0.00000 -0.00206 -0.00201 2.10155 A24 1.86816 0.00019 0.00000 -0.00124 -0.00136 1.86679 A25 1.87580 -0.00019 0.00000 -0.00091 -0.00093 1.87487 A26 1.56132 0.00009 0.00000 0.00707 0.00703 1.56835 A27 1.74556 -0.00038 0.00000 -0.01439 -0.01439 1.73117 A28 2.19380 0.00002 0.00000 0.00654 0.00658 2.20038 A29 1.86816 0.00019 0.00000 -0.00125 -0.00137 1.86679 A30 2.10355 0.00001 0.00000 -0.00205 -0.00200 2.10155 A31 1.93091 -0.00019 0.00000 -0.00704 -0.00715 1.92376 A32 1.86040 0.00054 0.00000 0.01192 0.01187 1.87227 A33 1.98338 -0.00033 0.00000 -0.00313 -0.00311 1.98027 A34 1.85780 -0.00010 0.00000 -0.00102 -0.00094 1.85686 A35 1.93008 0.00012 0.00000 -0.00885 -0.00897 1.92111 A36 1.89528 -0.00001 0.00000 0.00951 0.00947 1.90475 A37 1.98338 -0.00033 0.00000 -0.00312 -0.00310 1.98028 A38 1.93091 -0.00019 0.00000 -0.00704 -0.00715 1.92376 A39 1.86041 0.00054 0.00000 0.01192 0.01187 1.87228 A40 1.93008 0.00012 0.00000 -0.00885 -0.00897 1.92111 A41 1.89528 -0.00001 0.00000 0.00950 0.00947 1.90475 A42 1.85780 -0.00010 0.00000 -0.00101 -0.00094 1.85686 A43 1.88380 -0.00008 0.00000 0.00003 -0.00032 1.88348 A44 1.90197 -0.00014 0.00000 0.00211 0.00187 1.90384 A45 2.35348 0.00016 0.00000 0.00026 0.00032 2.35380 A46 2.02761 -0.00001 0.00000 -0.00213 -0.00207 2.02554 A47 1.90197 -0.00014 0.00000 0.00211 0.00188 1.90384 A48 2.35348 0.00016 0.00000 0.00026 0.00032 2.35380 A49 2.02761 -0.00001 0.00000 -0.00213 -0.00207 2.02554 D1 -1.19354 -0.00007 0.00000 0.00049 0.00047 -1.19306 D2 -2.90922 -0.00032 0.00000 -0.03797 -0.03788 -2.94710 D3 0.59882 0.00010 0.00000 0.00404 0.00407 0.60289 D4 1.85363 -0.00142 0.00000 -0.06589 -0.06596 1.78767 D5 0.13794 -0.00166 0.00000 -0.10435 -0.10431 0.03363 D6 -2.63721 -0.00125 0.00000 -0.06234 -0.06236 -2.69956 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.04718 -0.00129 0.00000 -0.06615 -0.06598 2.98120 D9 -3.04712 0.00129 0.00000 0.06610 0.06593 -2.98119 D10 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D11 -1.19138 -0.00037 0.00000 -0.00909 -0.00908 -1.20046 D12 1.03391 -0.00035 0.00000 0.00047 0.00053 1.03444 D13 2.98103 -0.00036 0.00000 -0.00704 -0.00704 2.97399 D14 0.92977 -0.00021 0.00000 -0.01352 -0.01351 0.91625 D15 -3.12813 -0.00020 0.00000 -0.00396 -0.00390 -3.13203 D16 -1.18101 -0.00020 0.00000 -0.01148 -0.01147 -1.19248 D17 2.98683 -0.00042 0.00000 -0.01289 -0.01293 2.97391 D18 -1.07106 -0.00040 0.00000 -0.00333 -0.00332 -1.07438 D19 0.87606 -0.00041 0.00000 -0.01085 -0.01089 0.86517 D20 -0.57336 0.00012 0.00000 -0.00345 -0.00350 -0.57686 D21 -2.75667 0.00036 0.00000 0.01639 0.01633 -2.74034 D22 1.51363 0.00028 0.00000 0.01452 0.01451 1.52814 D23 1.15280 0.00030 0.00000 0.00163 0.00164 1.15445 D24 -1.03051 0.00054 0.00000 0.02147 0.02148 -1.00903 D25 -3.04339 0.00046 0.00000 0.01960 0.01965 -3.02373 D26 2.91784 0.00044 0.00000 0.03708 0.03704 2.95488 D27 0.73453 0.00068 0.00000 0.05692 0.05687 0.79140 D28 -1.27835 0.00060 0.00000 0.05505 0.05505 -1.22330 D29 1.19351 0.00007 0.00000 -0.00048 -0.00046 1.19306 D30 -1.85371 0.00142 0.00000 0.06596 0.06602 -1.78768 D31 2.90917 0.00032 0.00000 0.03801 0.03792 2.94710 D32 -0.13805 0.00166 0.00000 0.10445 0.10440 -0.03364 D33 -0.59885 -0.00010 0.00000 -0.00403 -0.00406 -0.60290 D34 2.63712 0.00125 0.00000 0.06241 0.06243 2.69955 D35 -1.03391 0.00035 0.00000 -0.00045 -0.00051 -1.03442 D36 1.19137 0.00037 0.00000 0.00911 0.00910 1.20048 D37 -2.98104 0.00036 0.00000 0.00707 0.00707 -2.97397 D38 3.12812 0.00020 0.00000 0.00399 0.00393 3.13205 D39 -0.92978 0.00021 0.00000 0.01355 0.01354 -0.91624 D40 1.18099 0.00020 0.00000 0.01151 0.01151 1.19250 D41 1.07105 0.00040 0.00000 0.00336 0.00335 1.07440 D42 -2.98685 0.00042 0.00000 0.01293 0.01296 -2.97389 D43 -0.87608 0.00041 0.00000 0.01089 0.01093 -0.86515 D44 2.75675 -0.00036 0.00000 -0.01645 -0.01639 2.74036 D45 -1.51355 -0.00028 0.00000 -0.01458 -0.01457 -1.52812 D46 0.57344 -0.00012 0.00000 0.00339 0.00344 0.57688 D47 1.03059 -0.00054 0.00000 -0.02155 -0.02155 1.00904 D48 3.04347 -0.00046 0.00000 -0.01968 -0.01973 3.02375 D49 -1.15272 -0.00030 0.00000 -0.00171 -0.00172 -1.15444 D50 -0.73443 -0.00068 0.00000 -0.05700 -0.05696 -0.79139 D51 1.27845 -0.00060 0.00000 -0.05513 -0.05514 1.22332 D52 -2.91774 -0.00044 0.00000 -0.03716 -0.03712 -2.95487 D53 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D54 -1.78642 0.00002 0.00000 -0.01176 -0.01177 -1.79819 D55 1.86202 -0.00043 0.00000 -0.01713 -0.01715 1.84487 D56 1.78639 -0.00002 0.00000 0.01177 0.01178 1.79817 D57 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D58 -2.63477 -0.00045 0.00000 -0.00536 -0.00536 -2.64013 D59 -1.86202 0.00043 0.00000 0.01711 0.01713 -1.84489 D60 2.63475 0.00045 0.00000 0.00536 0.00536 2.64011 D61 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D62 -1.97484 0.00079 0.00000 0.03350 0.03347 -1.94137 D63 1.18513 -0.00011 0.00000 0.01570 0.01569 1.20082 D64 2.64448 0.00091 0.00000 0.03436 0.03434 2.67882 D65 -0.47873 0.00000 0.00000 0.01657 0.01655 -0.46218 D66 -0.02179 0.00048 0.00000 0.02637 0.02637 0.00458 D67 3.13818 -0.00042 0.00000 0.00858 0.00859 -3.13642 D68 1.97486 -0.00079 0.00000 -0.03350 -0.03348 1.94139 D69 -1.18509 0.00011 0.00000 -0.01572 -0.01570 -1.20079 D70 0.02178 -0.00048 0.00000 -0.02635 -0.02635 -0.00457 D71 -3.13818 0.00042 0.00000 -0.00856 -0.00857 3.13644 D72 -2.64446 -0.00091 0.00000 -0.03437 -0.03434 -2.67880 D73 0.47877 -0.00001 0.00000 -0.01658 -0.01656 0.46221 D74 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D75 2.18371 -0.00041 0.00000 -0.01883 -0.01880 2.16491 D76 -2.06709 -0.00047 0.00000 -0.01945 -0.01948 -2.08657 D77 -2.18380 0.00041 0.00000 0.01890 0.01887 -2.16493 D78 -0.00004 0.00000 0.00000 0.00004 0.00003 -0.00001 D79 2.03234 -0.00006 0.00000 -0.00059 -0.00064 2.03169 D80 2.06700 0.00047 0.00000 0.01953 0.01955 2.08655 D81 -2.03243 0.00006 0.00000 0.00066 0.00072 -2.03171 D82 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D83 0.03542 -0.00079 0.00000 -0.04285 -0.04286 -0.00744 D84 -3.12069 -0.00008 0.00000 -0.02877 -0.02881 3.13368 D85 -0.03541 0.00079 0.00000 0.04284 0.04285 0.00744 D86 3.12069 0.00008 0.00000 0.02877 0.02880 -3.13370 Item Value Threshold Converged? Maximum Force 0.002417 0.000015 NO RMS Force 0.000589 0.000010 NO Maximum Displacement 0.091942 0.000060 NO RMS Displacement 0.021140 0.000040 NO Predicted change in Energy=-8.205349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337328 -0.698882 -0.650487 2 6 0 -1.399453 -1.354530 0.144403 3 6 0 -1.399670 1.354305 0.144464 4 6 0 -2.337443 0.698544 -0.650453 5 1 0 -2.952692 -1.256775 -1.370414 6 1 0 -2.952902 1.256372 -1.370349 7 6 0 0.268163 -0.704941 -1.081088 8 1 0 -0.080861 -1.348287 -1.892326 9 6 0 0.268053 0.705043 -1.081043 10 1 0 -0.081063 1.348384 -1.892247 11 1 0 -1.239418 2.440123 0.039622 12 1 0 -1.239030 -2.440318 0.039513 13 6 0 -0.994473 0.761030 1.449995 14 1 0 0.016190 1.146865 1.755155 15 1 0 -1.722889 1.130059 2.225429 16 6 0 -0.994345 -0.761247 1.449958 17 1 0 0.016386 -1.146924 1.755093 18 1 0 -1.722689 -1.130438 2.225383 19 8 0 2.040973 0.000145 0.311059 20 6 0 1.391281 -1.139424 -0.204115 21 8 0 1.844353 -2.218105 0.143898 22 6 0 1.391095 1.139641 -0.204039 23 8 0 1.843985 2.218371 0.144060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393318 0.000000 3 C 2.393057 2.708835 0.000000 4 C 1.397425 2.393059 1.393317 0.000000 5 H 1.099188 2.171815 3.394771 2.172590 0.000000 6 H 2.172591 3.394773 2.171815 1.099187 2.513147 7 C 2.640840 2.169040 2.919613 2.990718 3.280570 8 H 2.656226 2.426312 3.632049 3.289974 2.920305 9 C 2.990718 2.919612 2.169034 2.640844 3.782283 10 H 3.289985 3.632057 2.426304 2.656237 3.912214 11 H 3.396323 3.799471 1.102576 2.171396 4.311678 12 H 2.171396 1.102576 3.799472 3.396324 2.515016 13 C 2.889053 2.518765 1.490158 2.493864 3.982571 14 H 3.838351 3.294776 2.154534 3.395221 4.935680 15 H 3.463156 3.257063 2.117822 2.972302 4.487703 16 C 2.493865 1.490158 2.518762 2.889053 3.469175 17 H 3.395221 2.154535 3.294766 3.838347 4.312341 18 H 2.972313 2.117823 3.257071 3.463167 3.802450 19 O 4.536820 3.701277 3.701288 4.536826 5.417001 20 C 3.780985 2.820626 3.758936 4.180995 4.499347 21 O 4.519463 3.356790 4.825536 5.159966 5.121419 22 C 4.180983 3.758917 2.820621 3.780985 5.096247 23 O 5.159946 4.825506 3.356770 4.519453 6.113786 6 7 8 9 10 6 H 0.000000 7 C 3.782285 0.000000 8 H 3.912203 1.092621 0.000000 9 C 3.280581 1.409985 2.235193 0.000000 10 H 2.920326 2.235192 2.696671 1.092620 0.000000 11 H 2.515017 3.663362 4.407577 2.557120 2.503158 12 H 4.311680 2.557130 2.503177 3.663366 4.407590 13 C 3.469171 3.185860 4.056479 2.829004 3.514240 14 H 4.312340 3.396609 4.420331 2.881434 3.654259 15 H 3.802434 4.273706 5.078815 3.882943 4.438300 16 C 3.982570 2.829009 3.514248 3.185848 4.056472 17 H 4.935675 2.881434 3.654268 3.396585 4.420310 18 H 4.487713 3.882948 4.438309 4.273698 5.078815 19 O 5.417013 2.361795 3.342956 2.361795 3.342954 20 C 5.096260 1.489715 2.249641 2.330816 3.347652 21 O 6.113803 2.504921 2.934151 3.539774 4.535742 22 C 4.499357 2.330810 3.347650 1.489710 2.249637 23 O 5.121426 3.539768 4.535742 2.504915 2.934149 11 12 13 14 15 11 H 0.000000 12 H 4.880442 0.000000 13 C 2.206469 3.506836 0.000000 14 H 2.488397 4.169759 1.124024 0.000000 15 H 2.593793 4.214254 1.126085 1.801620 0.000000 16 C 3.506834 2.206469 1.522278 2.180647 2.170062 17 H 4.169747 2.488404 2.180644 2.293789 2.903609 18 H 4.214262 2.593788 2.170063 2.903605 2.260497 19 O 4.097334 4.097319 3.330174 2.738637 4.371290 20 C 4.448949 2.944523 3.469817 3.310096 4.555358 21 O 5.587451 3.093142 4.317415 4.154679 5.316783 22 C 2.944525 4.448931 2.927475 2.393503 3.949595 23 O 3.093130 5.587424 3.447630 2.661689 4.270727 16 17 18 19 20 16 C 0.000000 17 H 1.124024 0.000000 18 H 1.126086 1.801617 0.000000 19 O 3.330160 2.738605 4.371270 0.000000 20 C 2.927488 2.393510 3.949601 1.409299 0.000000 21 O 3.447671 2.661737 4.270759 2.233212 1.220631 22 C 3.469785 3.310046 4.555326 1.409298 2.279066 23 O 4.317362 4.154607 5.316727 2.233209 3.406018 21 22 23 21 O 0.000000 22 C 3.406019 0.000000 23 O 4.436477 1.220631 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 -2.312432 -0.698751 -0.650079 2 6 0 -1.366416 -1.354431 0.135078 3 6 0 -1.366455 1.354404 0.135036 4 6 0 -2.312454 0.698675 -0.650099 5 1 0 -2.935257 -1.256631 -1.363572 6 1 0 -2.935302 1.256516 -1.363602 7 6 0 0.288458 -0.704999 -1.107646 8 1 0 -0.068992 -1.348353 -1.915201 9 6 0 0.288441 0.704986 -1.107655 10 1 0 -0.069016 1.348319 -1.915224 11 1 0 -1.207227 2.440208 0.028498 12 1 0 -1.207160 -2.440234 0.028574 13 6 0 -0.947795 0.761153 1.436323 14 1 0 0.066000 1.146932 1.730983 15 1 0 -1.668115 1.130259 2.219246 16 6 0 -0.947768 -0.761125 1.436344 17 1 0 0.066044 -1.146857 1.731007 18 1 0 -1.668064 -1.130238 2.219285 19 8 0 2.075641 0.000023 0.266034 20 6 0 1.420572 -1.139522 -0.242338 21 8 0 1.877153 -2.218220 0.101005 22 6 0 1.420536 1.139543 -0.242348 23 8 0 1.877078 2.218257 0.100999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215228 0.8843668 0.6772882 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 470.8648689228 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\exots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000001 -0.003807 0.000005 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503710201228E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9989 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 -0.000877613 0.001334618 -0.000395081 2 6 0.001103898 -0.000947332 0.000662684 3 6 0.001103873 0.000948672 0.000663443 4 6 -0.000877408 -0.001335453 -0.000395548 5 1 0.000096367 0.000076726 -0.000396497 6 1 0.000096476 -0.000076610 -0.000396914 7 6 0.000616423 -0.000263659 0.000851796 8 1 -0.000035081 0.000119663 0.000109342 9 6 0.000614939 0.000261215 0.000849925 10 1 -0.000035240 -0.000119486 0.000109152 11 1 -0.000083326 -0.000116575 0.000122550 12 1 -0.000083079 0.000116512 0.000122450 13 6 -0.000235791 -0.000146573 -0.000189910 14 1 -0.000233723 -0.000037203 0.000373658 15 1 0.000108515 0.000051255 0.000083342 16 6 -0.000235337 0.000146054 -0.000189380 17 1 -0.000233494 0.000036889 0.000373244 18 1 0.000108250 -0.000051023 0.000083192 19 8 -0.000307361 -0.000001092 0.000074666 20 6 -0.000265482 -0.000124934 -0.000980010 21 8 -0.000041595 0.000031814 -0.000279147 22 6 -0.000263425 0.000127359 -0.000977689 23 8 -0.000040785 -0.000030836 -0.000279266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335453 RMS 0.000486847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001126047 RMS 0.000288719 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06376 0.00177 0.00317 0.00898 0.00903 Eigenvalues --- 0.01066 0.01213 0.01289 0.01789 0.01987 Eigenvalues --- 0.02221 0.02472 0.02520 0.03016 0.03112 Eigenvalues --- 0.03313 0.03616 0.03800 0.04092 0.04135 Eigenvalues --- 0.04364 0.04738 0.05099 0.05155 0.05566 Eigenvalues --- 0.06098 0.07155 0.07186 0.07930 0.08347 Eigenvalues --- 0.09068 0.09483 0.10209 0.10492 0.12031 Eigenvalues --- 0.13709 0.14678 0.16241 0.17581 0.29487 Eigenvalues --- 0.31300 0.32226 0.32308 0.33554 0.36180 Eigenvalues --- 0.36218 0.38428 0.39812 0.39854 0.40331 Eigenvalues --- 0.41789 0.43328 0.43804 0.44243 0.44651 Eigenvalues --- 0.47055 0.52406 0.52676 0.58808 0.69824 Eigenvalues --- 0.80026 1.19569 1.20816 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 R7 1 0.56654 0.56652 0.13233 -0.13232 -0.13116 R1 D33 D3 D34 D6 1 -0.13115 0.12371 -0.12370 0.12334 -0.12334 RFO step: Lambda0=2.888648580D-06 Lambda=-2.23833430D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02007088 RMS(Int)= 0.00015823 Iteration 2 RMS(Cart)= 0.00023228 RMS(Int)= 0.00002515 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 0.00113 0.00000 0.00299 0.00298 2.63597 R2 2.64075 -0.00110 0.00000 0.00026 0.00026 2.64101 R3 2.07716 0.00017 0.00000 0.00052 0.00052 2.07768 R4 4.09889 0.00029 0.00000 0.00407 0.00408 4.10297 R5 2.08357 -0.00014 0.00000 -0.00046 -0.00046 2.08311 R6 2.81599 0.00028 0.00000 -0.00148 -0.00150 2.81450 R7 2.63299 0.00113 0.00000 0.00299 0.00298 2.63597 R8 4.09888 0.00029 0.00000 0.00409 0.00410 4.10298 R9 2.08357 -0.00014 0.00000 -0.00046 -0.00046 2.08311 R10 2.81599 0.00028 0.00000 -0.00148 -0.00150 2.81450 R11 2.07716 0.00017 0.00000 0.00052 0.00052 2.07768 R12 2.06475 -0.00014 0.00000 0.00026 0.00026 2.06501 R13 2.66448 0.00035 0.00000 -0.00154 -0.00148 2.66301 R14 2.81515 -0.00105 0.00000 -0.00259 -0.00258 2.81258 R15 2.06475 -0.00014 0.00000 0.00026 0.00026 2.06501 R16 2.81514 -0.00105 0.00000 -0.00258 -0.00258 2.81257 R17 2.12410 -0.00012 0.00000 -0.00033 -0.00033 2.12377 R18 2.12799 0.00000 0.00000 0.00027 0.00027 2.12826 R19 2.87669 0.00023 0.00000 -0.00151 -0.00153 2.87515 R20 2.12410 -0.00012 0.00000 -0.00033 -0.00033 2.12377 R21 2.12799 0.00000 0.00000 0.00027 0.00027 2.12826 R22 2.66319 -0.00002 0.00000 0.00149 0.00147 2.66465 R23 2.66319 -0.00002 0.00000 0.00149 0.00147 2.66465 R24 2.30666 -0.00012 0.00000 -0.00012 -0.00012 2.30654 R25 2.30666 -0.00012 0.00000 -0.00012 -0.00012 2.30654 A1 2.06078 0.00007 0.00000 0.00033 0.00030 2.06107 A2 2.10791 0.00010 0.00000 -0.00029 -0.00035 2.10756 A3 2.10310 -0.00019 0.00000 -0.00269 -0.00274 2.10036 A4 1.62508 -0.00055 0.00000 -0.01384 -0.01384 1.61125 A5 2.10257 -0.00003 0.00000 0.00015 0.00017 2.10274 A6 2.08917 -0.00010 0.00000 0.00053 0.00057 2.08975 A7 1.70047 -0.00003 0.00000 0.00716 0.00716 1.70763 A8 1.73834 0.00070 0.00000 0.00966 0.00965 1.74798 A9 2.02179 0.00009 0.00000 -0.00165 -0.00171 2.02008 A10 1.62509 -0.00056 0.00000 -0.01385 -0.01384 1.61125 A11 2.10258 -0.00003 0.00000 0.00015 0.00016 2.10274 A12 2.08917 -0.00010 0.00000 0.00053 0.00058 2.08975 A13 1.70047 -0.00003 0.00000 0.00717 0.00717 1.70764 A14 1.73834 0.00070 0.00000 0.00965 0.00964 1.74798 A15 2.02179 0.00009 0.00000 -0.00165 -0.00171 2.02008 A16 2.06077 0.00007 0.00000 0.00033 0.00030 2.06107 A17 2.10310 -0.00019 0.00000 -0.00269 -0.00275 2.10035 A18 2.10791 0.00010 0.00000 -0.00029 -0.00035 2.10757 A19 1.56836 -0.00021 0.00000 -0.01170 -0.01169 1.55667 A20 1.87486 -0.00003 0.00000 0.00048 0.00045 1.87532 A21 1.73116 0.00048 0.00000 0.01952 0.01948 1.75064 A22 2.20038 0.00008 0.00000 -0.00133 -0.00137 2.19901 A23 2.10155 -0.00023 0.00000 -0.00272 -0.00267 2.09888 A24 1.86679 0.00005 0.00000 0.00106 0.00102 1.86782 A25 1.87487 -0.00003 0.00000 0.00047 0.00044 1.87531 A26 1.56835 -0.00021 0.00000 -0.01170 -0.01169 1.55666 A27 1.73117 0.00048 0.00000 0.01952 0.01948 1.75065 A28 2.20038 0.00008 0.00000 -0.00133 -0.00137 2.19901 A29 1.86679 0.00005 0.00000 0.00106 0.00103 1.86782 A30 2.10155 -0.00023 0.00000 -0.00272 -0.00267 2.09888 A31 1.92376 0.00024 0.00000 0.00150 0.00151 1.92527 A32 1.87227 -0.00003 0.00000 0.00098 0.00099 1.87326 A33 1.98027 -0.00003 0.00000 0.00142 0.00139 1.98167 A34 1.85686 -0.00015 0.00000 -0.00348 -0.00348 1.85338 A35 1.92111 -0.00015 0.00000 -0.00183 -0.00183 1.91928 A36 1.90475 0.00011 0.00000 0.00116 0.00117 1.90592 A37 1.98028 -0.00003 0.00000 0.00141 0.00139 1.98167 A38 1.92376 0.00024 0.00000 0.00149 0.00150 1.92527 A39 1.87228 -0.00003 0.00000 0.00098 0.00098 1.87326 A40 1.92111 -0.00015 0.00000 -0.00183 -0.00183 1.91928 A41 1.90475 0.00011 0.00000 0.00116 0.00117 1.90592 A42 1.85686 -0.00015 0.00000 -0.00347 -0.00347 1.85338 A43 1.88348 0.00001 0.00000 0.00016 0.00011 1.88358 A44 1.90384 -0.00005 0.00000 -0.00120 -0.00120 1.90263 A45 2.35380 -0.00017 0.00000 0.00001 0.00001 2.35381 A46 2.02554 0.00022 0.00000 0.00119 0.00119 2.02673 A47 1.90384 -0.00005 0.00000 -0.00121 -0.00121 1.90263 A48 2.35380 -0.00016 0.00000 0.00001 0.00001 2.35381 A49 2.02554 0.00022 0.00000 0.00119 0.00119 2.02673 D1 -1.19306 -0.00035 0.00000 -0.00759 -0.00759 -1.20065 D2 -2.94710 0.00003 0.00000 -0.00759 -0.00760 -2.95470 D3 0.60289 0.00012 0.00000 -0.00450 -0.00450 0.59839 D4 1.78767 -0.00046 0.00000 -0.02633 -0.02634 1.76134 D5 0.03363 -0.00008 0.00000 -0.02633 -0.02635 0.00729 D6 -2.69956 0.00001 0.00000 -0.02324 -0.02324 -2.72281 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.98120 -0.00008 0.00000 -0.01847 -0.01845 2.96275 D9 -2.98119 0.00008 0.00000 0.01845 0.01843 -2.96276 D10 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D11 -1.20046 0.00016 0.00000 0.01097 0.01094 -1.18952 D12 1.03444 0.00015 0.00000 0.00502 0.00500 1.03944 D13 2.97399 0.00039 0.00000 0.01410 0.01414 2.98813 D14 0.91625 0.00002 0.00000 0.00958 0.00953 0.92578 D15 -3.13203 0.00001 0.00000 0.00363 0.00359 -3.12845 D16 -1.19248 0.00025 0.00000 0.01271 0.01272 -1.17976 D17 2.97391 0.00027 0.00000 0.01202 0.01201 2.98592 D18 -1.07438 0.00027 0.00000 0.00607 0.00607 -1.06830 D19 0.86517 0.00050 0.00000 0.01514 0.01521 0.88038 D20 -0.57686 -0.00008 0.00000 0.00396 0.00395 -0.57291 D21 -2.74034 -0.00004 0.00000 0.00417 0.00417 -2.73617 D22 1.52814 0.00002 0.00000 0.00697 0.00696 1.53511 D23 1.15445 -0.00034 0.00000 -0.00640 -0.00641 1.14804 D24 -1.00903 -0.00030 0.00000 -0.00619 -0.00619 -1.01522 D25 -3.02373 -0.00024 0.00000 -0.00340 -0.00340 -3.02713 D26 2.95488 0.00003 0.00000 0.00653 0.00652 2.96140 D27 0.79140 0.00007 0.00000 0.00674 0.00674 0.79814 D28 -1.22330 0.00013 0.00000 0.00954 0.00953 -1.21378 D29 1.19306 0.00035 0.00000 0.00760 0.00760 1.20065 D30 -1.78768 0.00046 0.00000 0.02635 0.02636 -1.76133 D31 2.94710 -0.00003 0.00000 0.00761 0.00762 2.95471 D32 -0.03364 0.00008 0.00000 0.02636 0.02637 -0.00727 D33 -0.60290 -0.00012 0.00000 0.00452 0.00452 -0.59838 D34 2.69955 -0.00001 0.00000 0.02328 0.02328 2.72282 D35 -1.03442 -0.00015 0.00000 -0.00503 -0.00501 -1.03943 D36 1.20048 -0.00016 0.00000 -0.01098 -0.01096 1.18952 D37 -2.97397 -0.00039 0.00000 -0.01411 -0.01415 -2.98813 D38 3.13205 -0.00001 0.00000 -0.00364 -0.00359 3.12846 D39 -0.91624 -0.00002 0.00000 -0.00959 -0.00954 -0.92577 D40 1.19250 -0.00025 0.00000 -0.01272 -0.01273 1.17976 D41 1.07440 -0.00027 0.00000 -0.00607 -0.00608 1.06832 D42 -2.97389 -0.00027 0.00000 -0.01203 -0.01202 -2.98591 D43 -0.86515 -0.00050 0.00000 -0.01516 -0.01522 -0.88038 D44 2.74036 0.00004 0.00000 -0.00422 -0.00422 2.73614 D45 -1.52812 -0.00002 0.00000 -0.00701 -0.00701 -1.53513 D46 0.57688 0.00008 0.00000 -0.00400 -0.00399 0.57288 D47 1.00904 0.00030 0.00000 0.00616 0.00615 1.01519 D48 3.02375 0.00024 0.00000 0.00336 0.00336 3.02711 D49 -1.15444 0.00034 0.00000 0.00637 0.00638 -1.14806 D50 -0.79139 -0.00007 0.00000 -0.00678 -0.00678 -0.79816 D51 1.22332 -0.00013 0.00000 -0.00958 -0.00957 1.21375 D52 -2.95487 -0.00003 0.00000 -0.00657 -0.00655 -2.96142 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -1.79819 0.00027 0.00000 0.01584 0.01584 -1.78236 D55 1.84487 0.00055 0.00000 0.02256 0.02255 1.86742 D56 1.79817 -0.00027 0.00000 -0.01582 -0.01581 1.78236 D57 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D58 -2.64013 0.00028 0.00000 0.00674 0.00673 -2.63340 D59 -1.84489 -0.00055 0.00000 -0.02255 -0.02253 -1.86742 D60 2.64011 -0.00028 0.00000 -0.00671 -0.00670 2.63341 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -1.94137 -0.00009 0.00000 0.00059 0.00052 -1.94084 D63 1.20082 -0.00001 0.00000 0.00515 0.00510 1.20592 D64 2.67882 -0.00007 0.00000 0.00318 0.00318 2.68199 D65 -0.46218 0.00001 0.00000 0.00774 0.00775 -0.45443 D66 0.00458 0.00008 0.00000 0.00906 0.00907 0.01365 D67 -3.13642 0.00016 0.00000 0.01362 0.01365 -3.12277 D68 1.94139 0.00008 0.00000 -0.00061 -0.00055 1.94084 D69 -1.20079 0.00001 0.00000 -0.00519 -0.00514 -1.20592 D70 -0.00457 -0.00008 0.00000 -0.00907 -0.00908 -0.01365 D71 3.13644 -0.00016 0.00000 -0.01365 -0.01367 3.12277 D72 -2.67880 0.00007 0.00000 -0.00320 -0.00320 -2.68200 D73 0.46221 -0.00001 0.00000 -0.00778 -0.00779 0.45442 D74 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D75 2.16491 0.00018 0.00000 0.00162 0.00161 2.16652 D76 -2.08657 -0.00002 0.00000 -0.00294 -0.00294 -2.08951 D77 -2.16493 -0.00018 0.00000 -0.00157 -0.00157 -2.16649 D78 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D79 2.03169 -0.00020 0.00000 -0.00453 -0.00453 2.02716 D80 2.08655 0.00002 0.00000 0.00299 0.00299 2.08954 D81 -2.03171 0.00020 0.00000 0.00458 0.00458 -2.02713 D82 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D83 -0.00744 -0.00014 0.00000 -0.01473 -0.01475 -0.02219 D84 3.13368 -0.00020 0.00000 -0.01833 -0.01836 3.11532 D85 0.00744 0.00014 0.00000 0.01474 0.01475 0.02219 D86 -3.13370 0.00020 0.00000 0.01835 0.01838 -3.11532 Item Value Threshold Converged? Maximum Force 0.001126 0.000015 NO RMS Force 0.000289 0.000010 NO Maximum Displacement 0.078624 0.000060 NO RMS Displacement 0.020058 0.000040 NO Predicted change in Energy=-1.119092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329555 -0.698951 -0.653372 2 6 0 -1.402672 -1.355712 0.156127 3 6 0 -1.402893 1.355482 0.156198 4 6 0 -2.329668 0.698612 -0.653335 5 1 0 -2.921733 -1.254378 -1.394752 6 1 0 -2.921930 1.253980 -1.394694 7 6 0 0.264402 -0.704549 -1.073084 8 1 0 -0.099108 -1.346770 -1.879019 9 6 0 0.264294 0.704655 -1.073044 10 1 0 -0.099320 1.346863 -1.878943 11 1 0 -1.246420 2.442279 0.058616 12 1 0 -1.246013 -2.442478 0.058485 13 6 0 -1.012309 0.760616 1.464553 14 1 0 -0.004993 1.144446 1.782403 15 1 0 -1.746588 1.130946 2.234021 16 6 0 -1.012196 -0.760850 1.464516 17 1 0 -0.004827 -1.144547 1.782362 18 1 0 -1.746433 -1.131325 2.233954 19 8 0 2.061857 0.000158 0.284659 20 6 0 1.406957 -1.140085 -0.224518 21 8 0 1.874467 -2.219153 0.102342 22 6 0 1.406779 1.140325 -0.224459 23 8 0 1.874123 2.219449 0.102454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394897 0.000000 3 C 2.394744 2.711194 0.000000 4 C 1.397563 2.394744 1.394896 0.000000 5 H 1.099463 2.173256 3.394656 2.171269 0.000000 6 H 2.171268 3.394655 2.173256 1.099463 2.508358 7 C 2.627699 2.171200 2.921427 2.978968 3.249191 8 H 2.626171 2.416853 3.625483 3.265162 2.865356 9 C 2.978974 2.921429 2.171204 2.627705 3.753941 10 H 3.265168 3.625486 2.416853 2.626175 3.868709 11 H 3.398152 3.802455 1.102332 2.172712 4.310943 12 H 2.172715 1.102332 3.802454 3.398153 2.516251 13 C 2.889823 2.518572 1.489367 2.494941 3.985188 14 H 3.838581 3.293793 2.154810 3.396426 4.935185 15 H 3.467767 3.258740 2.117992 2.977201 4.498748 16 C 2.494938 1.489367 2.518571 2.889819 3.473516 17 H 3.396427 2.154809 3.293804 3.838586 4.314447 18 H 2.977185 2.117991 3.258726 3.467747 3.816278 19 O 4.544574 3.722616 3.722620 4.544576 5.406520 20 C 3.786824 2.843484 3.777308 4.186533 4.485540 21 O 4.533863 3.389404 4.849949 5.172925 5.116211 22 C 4.186537 3.777309 2.843493 3.786830 5.083327 23 O 5.172933 4.849953 3.389419 4.533875 6.108137 6 7 8 9 10 6 H 0.000000 7 C 3.753928 0.000000 8 H 3.868694 1.092758 0.000000 9 C 3.249191 1.409203 2.233831 0.000000 10 H 2.865354 2.233829 2.693633 1.092758 0.000000 11 H 2.516247 3.669585 4.407680 2.565590 2.503979 12 H 4.310943 2.565580 2.503975 3.669582 4.407679 13 C 3.473521 3.196294 4.056413 2.841170 3.515139 14 H 4.314449 3.412501 4.429563 2.901640 3.668150 15 H 3.816299 4.283697 5.076452 3.893848 4.435830 16 C 3.985185 2.841176 3.515147 3.196301 4.056416 17 H 4.935190 2.901664 3.668173 3.412524 4.429583 18 H 4.498728 3.893853 4.435836 4.283699 5.076447 19 O 5.406518 2.360280 3.341480 2.360277 3.341478 20 C 5.083318 1.488351 2.246848 2.329966 3.345281 21 O 6.108125 2.503589 2.929478 3.538762 4.531864 22 C 4.485542 2.329968 3.345281 1.488347 2.246844 23 O 5.116219 3.538764 4.531864 2.503587 2.929474 11 12 13 14 15 11 H 0.000000 12 H 4.884757 0.000000 13 C 2.204418 3.505917 0.000000 14 H 2.489368 4.168699 1.123851 0.000000 15 H 2.588852 4.213417 1.126228 1.799248 0.000000 16 C 3.505917 2.204419 1.521466 2.178455 2.170336 17 H 4.168714 2.489361 2.178456 2.288994 2.900964 18 H 4.213402 2.588861 2.170335 2.900974 2.262271 19 O 4.118222 4.118207 3.379489 2.797231 4.425262 20 C 4.466980 2.968934 3.509768 3.352673 4.598569 21 O 5.609884 3.128768 4.366706 4.203424 5.373942 22 C 2.968953 4.466972 2.974715 2.453694 3.998492 23 O 3.128795 5.609879 3.509273 2.740243 4.340272 16 17 18 19 20 16 C 0.000000 17 H 1.123851 0.000000 18 H 1.126228 1.799250 0.000000 19 O 3.379497 2.797257 4.425277 0.000000 20 C 2.974719 2.453716 3.998503 1.410074 0.000000 21 O 3.509272 2.740254 4.340283 2.234658 1.220570 22 C 3.509778 3.352701 4.598580 1.410074 2.280410 23 O 4.366718 4.203453 5.373956 2.234658 3.407583 21 22 23 21 O 0.000000 22 C 3.407583 0.000000 23 O 4.438602 1.220570 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 -2.299753 -0.698775 -0.683361 2 6 0 -1.377674 -1.355593 0.131560 3 6 0 -1.377670 1.355601 0.131563 4 6 0 -2.299750 0.698788 -0.683360 5 1 0 -2.887633 -1.254172 -1.428177 6 1 0 -2.887621 1.254186 -1.428182 7 6 0 0.296613 -0.704599 -1.087899 8 1 0 -0.062232 -1.346810 -1.895930 9 6 0 0.296622 0.704604 -1.087895 10 1 0 -0.062220 1.346822 -1.895922 11 1 0 -1.220537 2.442383 0.034870 12 1 0 -1.220537 -2.442374 0.034863 13 6 0 -0.994792 0.760736 1.442193 14 1 0 0.010681 1.144490 1.765918 15 1 0 -1.733526 1.131146 2.207346 16 6 0 -0.994805 -0.760730 1.442195 17 1 0 0.010656 -1.144503 1.765935 18 1 0 -1.733559 -1.131125 2.207335 19 8 0 2.086158 -0.000008 0.280313 20 6 0 1.434151 -1.140209 -0.232656 21 8 0 1.899651 -2.219308 0.096958 22 6 0 1.434163 1.140201 -0.232655 23 8 0 1.899677 2.219294 0.096958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186210 0.8741584 0.6717487 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 470.0008165732 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\exots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000005 0.005294 0.000008 Ang= -0.61 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) = -0.503299861770E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9989 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 0.000842277 0.000313400 0.000249920 2 6 -0.001167035 0.000101094 -0.000079090 3 6 -0.001166576 -0.000100186 -0.000078456 4 6 0.000842396 -0.000314122 0.000249300 5 1 -0.000293632 -0.000049017 0.000292417 6 1 -0.000293986 0.000049157 0.000292832 7 6 0.000463849 -0.000906438 -0.000362336 8 1 0.000102928 0.000029591 -0.000102728 9 6 0.000460675 0.000906320 -0.000364547 10 1 0.000102896 -0.000029479 -0.000102800 11 1 0.000182705 -0.000102541 -0.000298299 12 1 0.000182237 0.000102534 -0.000298123 13 6 0.000329089 0.000187698 0.000109245 14 1 0.000335191 0.000120659 -0.000494470 15 1 -0.000105754 -0.000043473 -0.000046103 16 6 0.000329422 -0.000187987 0.000109332 17 1 0.000335255 -0.000120367 -0.000494444 18 1 -0.000105588 0.000043312 -0.000046035 19 8 -0.000197585 -0.000000062 -0.000341642 20 6 -0.000344553 0.000371250 0.000868676 21 8 -0.000245621 0.000387194 0.000033812 22 6 -0.000342925 -0.000370930 0.000869748 23 8 -0.000245662 -0.000387606 0.000033789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167035 RMS 0.000402439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000985878 RMS 0.000308028 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06391 0.00177 0.00317 0.00507 0.00898 Eigenvalues --- 0.01097 0.01213 0.01289 0.01816 0.01987 Eigenvalues --- 0.02332 0.02468 0.02780 0.03016 0.03136 Eigenvalues --- 0.03372 0.03617 0.03796 0.04093 0.04136 Eigenvalues --- 0.04364 0.04737 0.05098 0.05155 0.05871 Eigenvalues --- 0.06099 0.07186 0.07878 0.08347 0.08398 Eigenvalues --- 0.09229 0.09359 0.10280 0.11030 0.12038 Eigenvalues --- 0.13706 0.14682 0.16264 0.17578 0.29512 Eigenvalues --- 0.31292 0.32226 0.32311 0.33554 0.36182 Eigenvalues --- 0.36214 0.38432 0.39797 0.39859 0.40302 Eigenvalues --- 0.41787 0.43327 0.43805 0.44234 0.44644 Eigenvalues --- 0.47052 0.52391 0.52745 0.58826 0.69819 Eigenvalues --- 0.80029 1.19565 1.20865 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D6 D60 1 0.56507 0.56506 0.13148 -0.13146 0.13110 D58 R7 R1 D33 D3 1 -0.13108 -0.13056 -0.13056 0.12497 -0.12495 RFO step: Lambda0=1.062090512D-06 Lambda=-1.69765792D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01179424 RMS(Int)= 0.00004981 Iteration 2 RMS(Cart)= 0.00007463 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63597 -0.00052 0.00000 -0.00064 -0.00065 2.63533 R2 2.64101 0.00008 0.00000 -0.00138 -0.00138 2.63963 R3 2.07768 -0.00001 0.00000 0.00003 0.00003 2.07771 R4 4.10297 -0.00032 0.00000 -0.00227 -0.00227 4.10071 R5 2.08311 -0.00005 0.00000 -0.00008 -0.00008 2.08302 R6 2.81450 -0.00034 0.00000 0.00077 0.00076 2.81526 R7 2.63597 -0.00052 0.00000 -0.00064 -0.00065 2.63532 R8 4.10298 -0.00033 0.00000 -0.00227 -0.00226 4.10072 R9 2.08311 -0.00005 0.00000 -0.00008 -0.00008 2.08302 R10 2.81450 -0.00034 0.00000 0.00077 0.00076 2.81526 R11 2.07768 -0.00001 0.00000 0.00003 0.00003 2.07771 R12 2.06501 0.00002 0.00000 -0.00030 -0.00030 2.06471 R13 2.66301 -0.00001 0.00000 0.00151 0.00153 2.66454 R14 2.81258 -0.00029 0.00000 0.00018 0.00018 2.81275 R15 2.06501 0.00002 0.00000 -0.00030 -0.00030 2.06471 R16 2.81257 -0.00029 0.00000 0.00018 0.00018 2.81275 R17 2.12377 0.00020 0.00000 0.00035 0.00035 2.12412 R18 2.12826 0.00002 0.00000 -0.00015 -0.00015 2.12811 R19 2.87515 -0.00002 0.00000 0.00113 0.00112 2.87627 R20 2.12377 0.00020 0.00000 0.00035 0.00035 2.12412 R21 2.12826 0.00002 0.00000 -0.00015 -0.00015 2.12811 R22 2.66465 -0.00022 0.00000 -0.00090 -0.00091 2.66374 R23 2.66465 -0.00022 0.00000 -0.00090 -0.00091 2.66374 R24 2.30654 -0.00043 0.00000 -0.00006 -0.00006 2.30648 R25 2.30654 -0.00043 0.00000 -0.00006 -0.00006 2.30648 A1 2.06107 0.00008 0.00000 0.00035 0.00034 2.06142 A2 2.10756 -0.00003 0.00000 0.00020 0.00019 2.10775 A3 2.10036 -0.00003 0.00000 0.00081 0.00080 2.10116 A4 1.61125 0.00073 0.00000 0.00753 0.00753 1.61877 A5 2.10274 0.00013 0.00000 -0.00014 -0.00014 2.10260 A6 2.08975 -0.00001 0.00000 -0.00081 -0.00080 2.08895 A7 1.70763 -0.00001 0.00000 -0.00405 -0.00405 1.70358 A8 1.74798 -0.00099 0.00000 -0.00610 -0.00610 1.74188 A9 2.02008 -0.00002 0.00000 0.00187 0.00185 2.02193 A10 1.61125 0.00073 0.00000 0.00752 0.00752 1.61877 A11 2.10274 0.00013 0.00000 -0.00014 -0.00014 2.10260 A12 2.08975 -0.00001 0.00000 -0.00081 -0.00080 2.08896 A13 1.70764 -0.00001 0.00000 -0.00406 -0.00405 1.70358 A14 1.74798 -0.00099 0.00000 -0.00610 -0.00610 1.74188 A15 2.02008 -0.00002 0.00000 0.00187 0.00185 2.02193 A16 2.06107 0.00008 0.00000 0.00035 0.00034 2.06142 A17 2.10035 -0.00003 0.00000 0.00082 0.00080 2.10116 A18 2.10757 -0.00003 0.00000 0.00020 0.00019 2.10775 A19 1.55667 0.00037 0.00000 0.00746 0.00746 1.56413 A20 1.87532 0.00002 0.00000 -0.00006 -0.00007 1.87524 A21 1.75064 -0.00071 0.00000 -0.01208 -0.01210 1.73855 A22 2.19901 -0.00024 0.00000 -0.00016 -0.00018 2.19883 A23 2.09888 0.00037 0.00000 0.00247 0.00249 2.10137 A24 1.86782 0.00000 0.00000 -0.00059 -0.00060 1.86722 A25 1.87531 0.00002 0.00000 -0.00006 -0.00007 1.87524 A26 1.55666 0.00037 0.00000 0.00746 0.00747 1.56413 A27 1.75065 -0.00071 0.00000 -0.01209 -0.01211 1.73855 A28 2.19901 -0.00024 0.00000 -0.00016 -0.00017 2.19883 A29 1.86782 0.00000 0.00000 -0.00059 -0.00060 1.86722 A30 2.09888 0.00037 0.00000 0.00247 0.00249 2.10137 A31 1.92527 -0.00038 0.00000 -0.00124 -0.00123 1.92403 A32 1.87326 0.00007 0.00000 -0.00014 -0.00014 1.87312 A33 1.98167 0.00005 0.00000 -0.00040 -0.00041 1.98125 A34 1.85338 0.00017 0.00000 0.00166 0.00166 1.85504 A35 1.91928 0.00028 0.00000 0.00087 0.00087 1.92015 A36 1.90592 -0.00019 0.00000 -0.00063 -0.00063 1.90530 A37 1.98167 0.00005 0.00000 -0.00041 -0.00041 1.98125 A38 1.92527 -0.00038 0.00000 -0.00123 -0.00123 1.92404 A39 1.87326 0.00007 0.00000 -0.00014 -0.00014 1.87312 A40 1.91928 0.00028 0.00000 0.00087 0.00087 1.92015 A41 1.90592 -0.00019 0.00000 -0.00063 -0.00062 1.90530 A42 1.85338 0.00017 0.00000 0.00166 0.00166 1.85504 A43 1.88358 0.00012 0.00000 -0.00007 -0.00008 1.88351 A44 1.90263 -0.00006 0.00000 0.00069 0.00069 1.90333 A45 2.35381 0.00006 0.00000 -0.00030 -0.00030 2.35351 A46 2.02673 0.00000 0.00000 -0.00038 -0.00038 2.02634 A47 1.90263 -0.00006 0.00000 0.00069 0.00069 1.90333 A48 2.35381 0.00006 0.00000 -0.00030 -0.00030 2.35351 A49 2.02673 0.00000 0.00000 -0.00038 -0.00039 2.02634 D1 -1.20065 0.00048 0.00000 0.00444 0.00445 -1.19621 D2 -2.95470 0.00003 0.00000 0.00464 0.00464 -2.95006 D3 0.59839 -0.00024 0.00000 0.00168 0.00168 0.60007 D4 1.76134 0.00060 0.00000 0.01308 0.01309 1.77442 D5 0.00729 0.00015 0.00000 0.01328 0.01328 0.02057 D6 -2.72281 -0.00012 0.00000 0.01032 0.01032 -2.71249 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.96275 0.00012 0.00000 0.00855 0.00855 2.97130 D9 -2.96276 -0.00012 0.00000 -0.00854 -0.00854 -2.97130 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.18952 -0.00027 0.00000 -0.00599 -0.00600 -1.19552 D12 1.03944 -0.00038 0.00000 -0.00330 -0.00330 1.03614 D13 2.98813 -0.00066 0.00000 -0.00892 -0.00890 2.97923 D14 0.92578 -0.00001 0.00000 -0.00527 -0.00529 0.92049 D15 -3.12845 -0.00011 0.00000 -0.00258 -0.00259 -3.13104 D16 -1.17976 -0.00039 0.00000 -0.00820 -0.00819 -1.18795 D17 2.98592 -0.00028 0.00000 -0.00597 -0.00597 2.97995 D18 -1.06830 -0.00038 0.00000 -0.00327 -0.00327 -1.07158 D19 0.88038 -0.00066 0.00000 -0.00890 -0.00887 0.87151 D20 -0.57291 0.00024 0.00000 -0.00135 -0.00136 -0.57426 D21 -2.73617 0.00013 0.00000 -0.00124 -0.00124 -2.73741 D22 1.53511 0.00009 0.00000 -0.00249 -0.00249 1.53261 D23 1.14804 0.00050 0.00000 0.00364 0.00364 1.15168 D24 -1.01522 0.00039 0.00000 0.00375 0.00375 -1.01146 D25 -3.02713 0.00035 0.00000 0.00250 0.00250 -3.02463 D26 2.96140 -0.00005 0.00000 -0.00376 -0.00376 2.95763 D27 0.79814 -0.00016 0.00000 -0.00365 -0.00365 0.79449 D28 -1.21378 -0.00021 0.00000 -0.00490 -0.00490 -1.21868 D29 1.20065 -0.00048 0.00000 -0.00444 -0.00445 1.19621 D30 -1.76133 -0.00060 0.00000 -0.01309 -0.01309 -1.77442 D31 2.95471 -0.00003 0.00000 -0.00465 -0.00465 2.95006 D32 -0.00727 -0.00015 0.00000 -0.01330 -0.01330 -0.02056 D33 -0.59838 0.00024 0.00000 -0.00168 -0.00168 -0.60007 D34 2.72282 0.00012 0.00000 -0.01033 -0.01033 2.71249 D35 -1.03943 0.00038 0.00000 0.00327 0.00328 -1.03615 D36 1.18952 0.00027 0.00000 0.00597 0.00599 1.19551 D37 -2.98813 0.00066 0.00000 0.00891 0.00889 -2.97924 D38 3.12846 0.00011 0.00000 0.00255 0.00257 3.13103 D39 -0.92577 0.00001 0.00000 0.00525 0.00527 -0.92050 D40 1.17976 0.00039 0.00000 0.00819 0.00818 1.18794 D41 1.06832 0.00038 0.00000 0.00325 0.00325 1.07156 D42 -2.98591 0.00028 0.00000 0.00595 0.00595 -2.97996 D43 -0.88038 0.00066 0.00000 0.00888 0.00886 -0.87152 D44 2.73614 -0.00013 0.00000 0.00125 0.00124 2.73739 D45 -1.53513 -0.00009 0.00000 0.00249 0.00249 -1.53264 D46 0.57288 -0.00024 0.00000 0.00135 0.00136 0.57424 D47 1.01519 -0.00039 0.00000 -0.00374 -0.00375 1.01145 D48 3.02711 -0.00035 0.00000 -0.00250 -0.00250 3.02461 D49 -1.14806 -0.00050 0.00000 -0.00363 -0.00363 -1.15170 D50 -0.79816 0.00016 0.00000 0.00366 0.00366 -0.79450 D51 1.21375 0.00021 0.00000 0.00491 0.00491 1.21866 D52 -2.96142 0.00005 0.00000 0.00377 0.00377 -2.95765 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D54 -1.78236 -0.00040 0.00000 -0.00975 -0.00975 -1.79211 D55 1.86742 -0.00079 0.00000 -0.01390 -0.01391 1.85351 D56 1.78236 0.00040 0.00000 0.00976 0.00977 1.79213 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D58 -2.63340 -0.00039 0.00000 -0.00415 -0.00415 -2.63756 D59 -1.86742 0.00079 0.00000 0.01392 0.01392 -1.85350 D60 2.63341 0.00039 0.00000 0.00416 0.00416 2.63757 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.94084 0.00018 0.00000 0.00235 0.00232 -1.93852 D63 1.20592 0.00008 0.00000 0.00055 0.00053 1.20645 D64 2.68199 0.00009 0.00000 0.00023 0.00023 2.68223 D65 -0.45443 -0.00001 0.00000 -0.00156 -0.00156 -0.45599 D66 0.01365 -0.00008 0.00000 -0.00279 -0.00278 0.01087 D67 -3.12277 -0.00018 0.00000 -0.00458 -0.00457 -3.12735 D68 1.94084 -0.00018 0.00000 -0.00235 -0.00233 1.93851 D69 -1.20592 -0.00008 0.00000 -0.00056 -0.00054 -1.20646 D70 -0.01365 0.00008 0.00000 0.00279 0.00278 -0.01087 D71 3.12277 0.00018 0.00000 0.00458 0.00457 3.12734 D72 -2.68200 -0.00009 0.00000 -0.00024 -0.00024 -2.68224 D73 0.45442 0.00001 0.00000 0.00156 0.00155 0.45598 D74 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D75 2.16652 -0.00025 0.00000 -0.00125 -0.00125 2.16527 D76 -2.08951 0.00000 0.00000 0.00088 0.00088 -2.08863 D77 -2.16649 0.00025 0.00000 0.00125 0.00125 -2.16524 D78 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D79 2.02716 0.00025 0.00000 0.00213 0.00213 2.02930 D80 2.08954 0.00000 0.00000 -0.00088 -0.00088 2.08866 D81 -2.02713 -0.00025 0.00000 -0.00213 -0.00213 -2.02926 D82 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D83 -0.02219 0.00013 0.00000 0.00453 0.00452 -0.01767 D84 3.11532 0.00021 0.00000 0.00594 0.00593 3.12125 D85 0.02219 -0.00013 0.00000 -0.00453 -0.00452 0.01767 D86 -3.11532 -0.00021 0.00000 -0.00594 -0.00593 -3.12125 Item Value Threshold Converged? Maximum Force 0.000986 0.000015 NO RMS Force 0.000308 0.000010 NO Maximum Displacement 0.042858 0.000060 NO RMS Displacement 0.011799 0.000040 NO Predicted change in Energy=-8.464865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334154 -0.698582 -0.651497 2 6 0 -1.400842 -1.355606 0.149770 3 6 0 -1.401057 1.355376 0.149847 4 6 0 -2.334265 0.698250 -0.651457 5 1 0 -2.938586 -1.254776 -1.382359 6 1 0 -2.938785 1.254390 -1.382288 7 6 0 0.266319 -0.704957 -1.077476 8 1 0 -0.088665 -1.346933 -1.887183 9 6 0 0.266206 0.705058 -1.077446 10 1 0 -0.088890 1.347013 -1.887121 11 1 0 -1.242685 2.441422 0.047558 12 1 0 -1.242298 -2.441621 0.047421 13 6 0 -1.001472 0.760909 1.456123 14 1 0 0.008204 1.145720 1.765858 15 1 0 -1.731330 1.130549 2.230001 16 6 0 -1.001362 -0.761150 1.456083 17 1 0 0.008365 -1.145830 1.765814 18 1 0 -1.731179 -1.130934 2.229931 19 8 0 2.046030 0.000164 0.303699 20 6 0 1.396559 -1.139661 -0.211992 21 8 0 1.857043 -2.218590 0.125021 22 6 0 1.396376 1.139906 -0.211946 23 8 0 1.856689 2.218895 0.125110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394554 0.000000 3 C 2.394069 2.710983 0.000000 4 C 1.396832 2.394070 1.394554 0.000000 5 H 1.099477 2.173072 3.394782 2.171113 0.000000 6 H 2.171113 3.394783 2.173072 1.099477 2.509166 7 C 2.635139 2.170001 2.920862 2.985552 3.265988 8 H 2.643766 2.423028 3.629647 3.279102 2.895754 9 C 2.985550 2.920864 2.170006 2.635140 3.768902 10 H 3.279091 3.629642 2.423033 2.643760 3.891640 11 H 3.397000 3.801695 1.102288 2.172284 4.310757 12 H 2.172284 1.102288 3.801695 3.397000 2.516001 13 C 2.889328 2.519066 1.489771 2.494425 3.984015 14 H 3.838189 3.294508 2.154406 3.395703 4.935304 15 H 3.465855 3.258458 2.118176 2.975435 4.494039 16 C 2.494423 1.489771 2.519066 2.889326 3.471780 17 H 3.395706 2.154406 3.294518 3.838195 4.313627 18 H 2.975422 2.118175 3.258446 3.465837 3.810748 19 O 4.537252 3.707120 3.707112 4.537249 5.409627 20 C 3.782318 2.828950 3.766004 4.182116 4.491825 21 O 4.525432 3.370337 4.836224 5.165069 5.118515 22 C 4.182116 3.766012 2.828948 3.782315 5.088837 23 O 5.165071 4.836236 3.370339 4.525430 6.110117 6 7 8 9 10 6 H 0.000000 7 C 3.768905 0.000000 8 H 3.891655 1.092600 0.000000 9 C 3.265985 1.410016 2.234341 0.000000 10 H 2.895744 2.234341 2.693946 1.092599 0.000000 11 H 2.516000 3.666401 4.407564 2.560731 2.504387 12 H 4.310757 2.560726 2.504377 3.666402 4.407556 13 C 3.471783 3.189856 4.056342 2.833566 3.514769 14 H 4.313626 3.402378 4.423507 2.888793 3.659809 15 H 3.810763 4.277743 5.078137 3.887209 4.437923 16 C 3.984012 2.833566 3.514767 3.189869 4.056350 17 H 4.935310 2.888807 3.659815 3.402410 4.423535 18 H 4.494019 3.887209 4.437920 4.277751 5.078135 19 O 5.409622 2.360553 3.342389 2.360553 3.342391 20 C 5.088838 1.488446 2.248359 2.330171 3.346067 21 O 6.110117 2.503495 2.931644 3.538984 4.533089 22 C 4.491817 2.330169 3.346063 1.488444 2.248359 23 O 5.118504 3.538983 4.533085 2.503493 2.931643 11 12 13 14 15 11 H 0.000000 12 H 4.883043 0.000000 13 C 2.205983 3.506942 0.000000 14 H 2.489201 4.169628 1.124038 0.000000 15 H 2.592339 4.214642 1.126150 1.800455 0.000000 16 C 3.506942 2.205984 1.522059 2.179756 2.170328 17 H 4.169641 2.489198 2.179756 2.291550 2.902397 18 H 4.214630 2.592345 2.170328 2.902408 2.261483 19 O 4.103778 4.103790 3.345756 2.757343 4.388264 20 C 4.456134 2.953974 3.485015 3.326016 4.571747 21 O 5.597323 3.108324 4.338244 4.174821 5.340795 22 C 2.953968 4.456142 2.945466 2.416353 3.968090 23 O 3.108320 5.597336 3.473673 2.694561 4.299878 16 17 18 19 20 16 C 0.000000 17 H 1.124038 0.000000 18 H 1.126150 1.800455 0.000000 19 O 3.345772 2.757383 4.388287 0.000000 20 C 2.945466 2.416369 3.968099 1.409592 0.000000 21 O 3.473664 2.694555 4.299881 2.233946 1.220538 22 C 3.485037 3.326063 4.571770 1.409593 2.279566 23 O 4.338273 4.174876 5.340827 2.233945 3.406649 21 22 23 21 O 0.000000 22 C 3.406649 0.000000 23 O 4.437486 1.220538 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 -2.307019 -0.698398 -0.663591 2 6 0 -1.370738 -1.355487 0.134151 3 6 0 -1.370720 1.355496 0.134177 4 6 0 -2.307011 0.698435 -0.663577 5 1 0 -2.914261 -1.254554 -1.392149 6 1 0 -2.914244 1.254612 -1.392125 7 6 0 0.291822 -0.705003 -1.099408 8 1 0 -0.066279 -1.346964 -1.907754 9 6 0 0.291830 0.705012 -1.099405 10 1 0 -0.066273 1.346982 -1.907743 11 1 0 -1.212644 2.441526 0.031268 12 1 0 -1.212676 -2.441517 0.031223 13 6 0 -0.966245 0.761020 1.438943 14 1 0 0.044629 1.145749 1.744847 15 1 0 -1.693137 1.130736 2.215571 16 6 0 -0.966266 -0.761039 1.438932 17 1 0 0.044593 -1.145801 1.744846 18 1 0 -1.693181 -1.130747 2.215543 19 8 0 2.076808 -0.000009 0.275008 20 6 0 1.425292 -1.139787 -0.238200 21 8 0 1.886956 -2.218750 0.097089 22 6 0 1.425304 1.139779 -0.238197 23 8 0 1.886983 2.218735 0.097094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201432 0.8806174 0.6752669 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 470.5447026172 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\exots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000002 -0.003177 0.000001 Ang= -0.36 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) = -0.504192392235E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9989 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 0.000181070 0.000137084 -0.000023095 2 6 -0.000109940 0.000048607 -0.000033470 3 6 -0.000109814 -0.000048221 -0.000033616 4 6 0.000181318 -0.000137206 -0.000023144 5 1 -0.000055597 -0.000013379 0.000053952 6 1 -0.000055721 0.000013392 0.000054058 7 6 0.000067012 -0.000247820 0.000139341 8 1 0.000023242 0.000008669 -0.000003913 9 6 0.000066130 0.000247039 0.000139582 10 1 0.000023337 -0.000008666 -0.000003972 11 1 0.000037400 -0.000035112 -0.000031970 12 1 0.000037352 0.000035085 -0.000031913 13 6 0.000023859 0.000010802 0.000000134 14 1 -0.000007524 0.000006363 0.000003078 15 1 -0.000006774 -0.000008018 0.000000380 16 6 0.000024106 -0.000010902 0.000000039 17 1 -0.000007479 -0.000006355 0.000002941 18 1 -0.000006694 0.000008010 0.000000438 19 8 0.000014341 0.000000007 -0.000053090 20 6 -0.000125230 0.000004807 -0.000086392 21 8 -0.000035107 0.000025563 0.000008240 22 6 -0.000124077 -0.000004128 -0.000085862 23 8 -0.000035208 -0.000025620 0.000008256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247820 RMS 0.000074338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194351 RMS 0.000033627 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06424 0.00177 0.00317 0.00822 0.00898 Eigenvalues --- 0.01213 0.01287 0.01289 0.01845 0.01987 Eigenvalues --- 0.02276 0.02470 0.02745 0.03016 0.03120 Eigenvalues --- 0.03378 0.03617 0.03797 0.04093 0.04134 Eigenvalues --- 0.04364 0.04738 0.05088 0.05156 0.05921 Eigenvalues --- 0.06098 0.07186 0.07886 0.08347 0.08455 Eigenvalues --- 0.09308 0.09417 0.10310 0.11279 0.12036 Eigenvalues --- 0.13708 0.14679 0.16265 0.17579 0.29530 Eigenvalues --- 0.31297 0.32226 0.32313 0.33554 0.36178 Eigenvalues --- 0.36216 0.38437 0.39801 0.39867 0.40307 Eigenvalues --- 0.41788 0.43327 0.43802 0.44239 0.44636 Eigenvalues --- 0.47054 0.52396 0.52771 0.58608 0.69819 Eigenvalues --- 0.80016 1.19566 1.20877 Eigenvectors required to have negative eigenvalues: R4 R8 D34 D6 R7 1 0.56588 0.56586 0.13081 -0.13079 -0.13023 R1 D60 D58 D33 D3 1 -0.13023 0.12909 -0.12909 0.12534 -0.12532 RFO step: Lambda0=1.139294766D-07 Lambda=-1.35809791D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057899 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63533 -0.00010 0.00000 -0.00044 -0.00044 2.63489 R2 2.63963 -0.00013 0.00000 -0.00004 -0.00004 2.63959 R3 2.07771 0.00000 0.00000 0.00002 0.00002 2.07773 R4 4.10071 -0.00008 0.00000 0.00086 0.00086 4.10157 R5 2.08302 -0.00003 0.00000 -0.00005 -0.00005 2.08297 R6 2.81526 0.00000 0.00000 -0.00001 -0.00001 2.81524 R7 2.63532 -0.00010 0.00000 -0.00044 -0.00043 2.63489 R8 4.10072 -0.00008 0.00000 0.00085 0.00085 4.10157 R9 2.08302 -0.00003 0.00000 -0.00005 -0.00005 2.08297 R10 2.81526 0.00000 0.00000 -0.00001 -0.00001 2.81524 R11 2.07771 0.00000 0.00000 0.00002 0.00002 2.07773 R12 2.06471 -0.00001 0.00000 -0.00004 -0.00004 2.06467 R13 2.66454 0.00013 0.00000 0.00007 0.00007 2.66462 R14 2.81275 -0.00019 0.00000 -0.00028 -0.00028 2.81248 R15 2.06471 -0.00001 0.00000 -0.00004 -0.00004 2.06467 R16 2.81275 -0.00019 0.00000 -0.00027 -0.00027 2.81248 R17 2.12412 0.00000 0.00000 -0.00006 -0.00006 2.12407 R18 2.12811 0.00000 0.00000 0.00004 0.00004 2.12815 R19 2.87627 -0.00002 0.00000 0.00002 0.00002 2.87630 R20 2.12412 0.00000 0.00000 -0.00006 -0.00006 2.12407 R21 2.12811 0.00000 0.00000 0.00004 0.00004 2.12815 R22 2.66374 0.00002 0.00000 0.00008 0.00008 2.66382 R23 2.66374 0.00002 0.00000 0.00007 0.00007 2.66382 R24 2.30648 -0.00003 0.00000 -0.00002 -0.00002 2.30646 R25 2.30648 -0.00003 0.00000 -0.00002 -0.00002 2.30646 A1 2.06142 0.00003 0.00000 0.00006 0.00006 2.06148 A2 2.10775 -0.00002 0.00000 0.00011 0.00011 2.10786 A3 2.10116 -0.00001 0.00000 0.00013 0.00013 2.10129 A4 1.61877 -0.00001 0.00000 -0.00031 -0.00031 1.61847 A5 2.10260 0.00001 0.00000 0.00023 0.00023 2.10283 A6 2.08895 0.00000 0.00000 0.00016 0.00016 2.08911 A7 1.70358 -0.00002 0.00000 -0.00103 -0.00103 1.70255 A8 1.74188 0.00002 0.00000 0.00009 0.00009 1.74197 A9 2.02193 0.00000 0.00000 0.00011 0.00011 2.02204 A10 1.61877 -0.00001 0.00000 -0.00030 -0.00030 1.61847 A11 2.10260 0.00001 0.00000 0.00023 0.00023 2.10283 A12 2.08896 0.00000 0.00000 0.00015 0.00015 2.08910 A13 1.70358 -0.00002 0.00000 -0.00103 -0.00103 1.70255 A14 1.74188 0.00002 0.00000 0.00010 0.00010 1.74197 A15 2.02193 0.00000 0.00000 0.00011 0.00011 2.02204 A16 2.06142 0.00003 0.00000 0.00006 0.00006 2.06148 A17 2.10116 -0.00001 0.00000 0.00014 0.00013 2.10129 A18 2.10775 -0.00002 0.00000 0.00011 0.00011 2.10786 A19 1.56413 0.00002 0.00000 0.00019 0.00019 1.56432 A20 1.87524 -0.00002 0.00000 -0.00010 -0.00010 1.87514 A21 1.73855 0.00000 0.00000 -0.00051 -0.00051 1.73804 A22 2.19883 -0.00001 0.00000 0.00003 0.00003 2.19886 A23 2.10137 0.00000 0.00000 0.00012 0.00012 2.10149 A24 1.86722 0.00001 0.00000 0.00004 0.00004 1.86726 A25 1.87524 -0.00002 0.00000 -0.00009 -0.00009 1.87515 A26 1.56413 0.00002 0.00000 0.00018 0.00018 1.56431 A27 1.73855 0.00000 0.00000 -0.00050 -0.00050 1.73804 A28 2.19883 -0.00001 0.00000 0.00002 0.00002 2.19886 A29 1.86722 0.00001 0.00000 0.00004 0.00004 1.86726 A30 2.10137 0.00000 0.00000 0.00012 0.00012 2.10149 A31 1.92403 0.00000 0.00000 0.00020 0.00020 1.92423 A32 1.87312 0.00001 0.00000 -0.00023 -0.00023 1.87289 A33 1.98125 -0.00002 0.00000 -0.00003 -0.00003 1.98122 A34 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A35 1.92015 0.00002 0.00000 0.00020 0.00020 1.92034 A36 1.90530 -0.00001 0.00000 -0.00015 -0.00015 1.90515 A37 1.98125 -0.00002 0.00000 -0.00003 -0.00003 1.98122 A38 1.92404 0.00000 0.00000 0.00020 0.00020 1.92423 A39 1.87312 0.00001 0.00000 -0.00023 -0.00023 1.87289 A40 1.92015 0.00002 0.00000 0.00020 0.00020 1.92035 A41 1.90530 -0.00001 0.00000 -0.00015 -0.00015 1.90515 A42 1.85504 0.00000 0.00000 0.00000 0.00000 1.85504 A43 1.88351 0.00003 0.00000 0.00001 0.00001 1.88352 A44 1.90333 -0.00002 0.00000 -0.00003 -0.00003 1.90329 A45 2.35351 0.00000 0.00000 0.00002 0.00002 2.35353 A46 2.02634 0.00002 0.00000 0.00001 0.00001 2.02636 A47 1.90333 -0.00002 0.00000 -0.00003 -0.00003 1.90329 A48 2.35351 0.00000 0.00000 0.00002 0.00002 2.35353 A49 2.02634 0.00002 0.00000 0.00001 0.00001 2.02636 D1 -1.19621 -0.00003 0.00000 -0.00027 -0.00027 -1.19648 D2 -2.95006 0.00001 0.00000 0.00108 0.00108 -2.94898 D3 0.60007 -0.00001 0.00000 -0.00032 -0.00032 0.59975 D4 1.77442 0.00002 0.00000 0.00178 0.00178 1.77620 D5 0.02057 0.00005 0.00000 0.00313 0.00313 0.02370 D6 -2.71249 0.00004 0.00000 0.00172 0.00172 -2.71076 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.97130 0.00004 0.00000 0.00204 0.00204 2.97334 D9 -2.97130 -0.00004 0.00000 -0.00204 -0.00204 -2.97334 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.19552 -0.00001 0.00000 0.00001 0.00001 -1.19551 D12 1.03614 -0.00002 0.00000 0.00009 0.00009 1.03623 D13 2.97923 -0.00002 0.00000 -0.00010 -0.00010 2.97912 D14 0.92049 0.00000 0.00000 0.00004 0.00004 0.92053 D15 -3.13104 -0.00001 0.00000 0.00012 0.00012 -3.13092 D16 -1.18795 -0.00001 0.00000 -0.00007 -0.00007 -1.18802 D17 2.97995 -0.00001 0.00000 -0.00010 -0.00010 2.97985 D18 -1.07158 -0.00001 0.00000 -0.00002 -0.00002 -1.07159 D19 0.87151 -0.00001 0.00000 -0.00021 -0.00021 0.87130 D20 -0.57426 0.00002 0.00000 0.00035 0.00035 -0.57391 D21 -2.73741 0.00001 0.00000 -0.00004 -0.00004 -2.73744 D22 1.53261 0.00000 0.00000 -0.00001 -0.00001 1.53261 D23 1.15168 0.00002 0.00000 0.00008 0.00008 1.15177 D24 -1.01146 0.00000 0.00000 -0.00030 -0.00030 -1.01177 D25 -3.02463 0.00000 0.00000 -0.00028 -0.00028 -3.02490 D26 2.95763 0.00000 0.00000 -0.00102 -0.00102 2.95661 D27 0.79449 -0.00001 0.00000 -0.00141 -0.00141 0.79308 D28 -1.21868 -0.00001 0.00000 -0.00138 -0.00138 -1.22006 D29 1.19621 0.00003 0.00000 0.00027 0.00027 1.19648 D30 -1.77442 -0.00002 0.00000 -0.00178 -0.00178 -1.77620 D31 2.95006 -0.00001 0.00000 -0.00108 -0.00108 2.94898 D32 -0.02056 -0.00005 0.00000 -0.00314 -0.00314 -0.02370 D33 -0.60007 0.00001 0.00000 0.00032 0.00032 -0.59975 D34 2.71249 -0.00004 0.00000 -0.00174 -0.00174 2.71076 D35 -1.03615 0.00002 0.00000 -0.00006 -0.00006 -1.03622 D36 1.19551 0.00001 0.00000 0.00001 0.00001 1.19552 D37 -2.97924 0.00002 0.00000 0.00012 0.00012 -2.97912 D38 3.13103 0.00001 0.00000 -0.00010 -0.00010 3.13093 D39 -0.92050 0.00000 0.00000 -0.00002 -0.00002 -0.92052 D40 1.18794 0.00001 0.00000 0.00009 0.00009 1.18803 D41 1.07156 0.00001 0.00000 0.00004 0.00004 1.07160 D42 -2.97996 0.00001 0.00000 0.00011 0.00011 -2.97985 D43 -0.87152 0.00001 0.00000 0.00022 0.00022 -0.87130 D44 2.73739 -0.00001 0.00000 0.00007 0.00007 2.73746 D45 -1.53264 0.00000 0.00000 0.00005 0.00005 -1.53259 D46 0.57424 -0.00002 0.00000 -0.00032 -0.00032 0.57393 D47 1.01145 0.00000 0.00000 0.00033 0.00033 1.01178 D48 3.02461 0.00000 0.00000 0.00031 0.00031 3.02492 D49 -1.15170 -0.00002 0.00000 -0.00005 -0.00005 -1.15175 D50 -0.79450 0.00001 0.00000 0.00143 0.00143 -0.79307 D51 1.21866 0.00001 0.00000 0.00141 0.00141 1.22007 D52 -2.95765 0.00000 0.00000 0.00105 0.00105 -2.95660 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D54 -1.79211 0.00000 0.00000 -0.00020 -0.00020 -1.79230 D55 1.85351 -0.00001 0.00000 -0.00060 -0.00060 1.85291 D56 1.79213 0.00000 0.00000 0.00017 0.00017 1.79229 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 -2.63756 -0.00001 0.00000 -0.00042 -0.00042 -2.63797 D59 -1.85350 0.00001 0.00000 0.00058 0.00058 -1.85292 D60 2.63757 0.00001 0.00000 0.00040 0.00040 2.63797 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.93852 0.00001 0.00000 -0.00075 -0.00075 -1.93927 D63 1.20645 0.00001 0.00000 -0.00127 -0.00127 1.20518 D64 2.68223 -0.00001 0.00000 -0.00069 -0.00069 2.68154 D65 -0.45599 -0.00001 0.00000 -0.00121 -0.00121 -0.45720 D66 0.01087 -0.00001 0.00000 -0.00105 -0.00105 0.00982 D67 -3.12735 -0.00002 0.00000 -0.00157 -0.00157 -3.12891 D68 1.93851 -0.00001 0.00000 0.00076 0.00076 1.93928 D69 -1.20646 -0.00001 0.00000 0.00129 0.00129 -1.20517 D70 -0.01087 0.00001 0.00000 0.00105 0.00105 -0.00982 D71 3.12734 0.00002 0.00000 0.00157 0.00157 3.12891 D72 -2.68224 0.00001 0.00000 0.00070 0.00070 -2.68153 D73 0.45598 0.00001 0.00000 0.00123 0.00123 0.45720 D74 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D75 2.16527 0.00001 0.00000 0.00036 0.00036 2.16563 D76 -2.08863 0.00001 0.00000 0.00038 0.00038 -2.08825 D77 -2.16524 -0.00001 0.00000 -0.00041 -0.00041 -2.16566 D78 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D79 2.02930 0.00000 0.00000 0.00000 0.00000 2.02929 D80 2.08866 -0.00001 0.00000 -0.00044 -0.00044 2.08823 D81 -2.02926 0.00000 0.00000 -0.00005 -0.00005 -2.02931 D82 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D83 -0.01767 0.00002 0.00000 0.00170 0.00170 -0.01597 D84 3.12125 0.00002 0.00000 0.00211 0.00211 3.12337 D85 0.01767 -0.00002 0.00000 -0.00170 -0.00170 0.01597 D86 -3.12125 -0.00002 0.00000 -0.00212 -0.00212 -3.12337 Item Value Threshold Converged? Maximum Force 0.000194 0.000015 NO RMS Force 0.000034 0.000010 NO Maximum Displacement 0.002360 0.000060 NO RMS Displacement 0.000579 0.000040 NO Predicted change in Energy=-6.220667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333693 -0.698573 -0.651611 2 6 0 -1.400792 -1.355564 0.149760 3 6 0 -1.401008 1.355339 0.149827 4 6 0 -2.333803 0.698238 -0.651578 5 1 0 -2.939369 -1.254903 -1.381356 6 1 0 -2.939568 1.254508 -1.381295 7 6 0 0.266615 -0.704977 -1.077991 8 1 0 -0.088313 -1.346957 -1.887689 9 6 0 0.266505 0.705078 -1.077950 10 1 0 -0.088521 1.347047 -1.887614 11 1 0 -1.241763 2.441181 0.047012 12 1 0 -1.241374 -2.441376 0.046890 13 6 0 -1.001325 0.760922 1.456087 14 1 0 0.008148 1.145942 1.766117 15 1 0 -1.731505 1.130402 2.229768 16 6 0 -1.001196 -0.761149 1.456047 17 1 0 0.008345 -1.146015 1.766045 18 1 0 -1.731305 -1.130793 2.229716 19 8 0 2.046434 0.000151 0.302845 20 6 0 1.396322 -1.139707 -0.212076 21 8 0 1.855794 -2.218658 0.126202 22 6 0 1.396144 1.139935 -0.212012 23 8 0 1.855446 2.218940 0.126326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394323 0.000000 3 C 2.393901 2.710904 0.000000 4 C 1.396811 2.393900 1.394324 0.000000 5 H 1.099488 2.172940 3.394766 2.171185 0.000000 6 H 2.171186 3.394766 2.172940 1.099488 2.509411 7 C 2.635041 2.170456 2.921200 2.985468 3.266923 8 H 2.643865 2.423607 3.630020 3.279180 2.897131 9 C 2.985470 2.921198 2.170455 2.635041 3.769776 10 H 3.279186 3.630021 2.423604 2.643866 3.892785 11 H 3.396828 3.801464 1.102263 2.172195 4.310816 12 H 2.172194 1.102263 3.801464 3.396828 2.516107 13 C 2.889243 2.519043 1.489763 2.494329 3.983798 14 H 3.838211 3.294732 2.154521 3.395647 4.935433 15 H 3.465563 3.258195 2.118013 2.975178 4.493198 16 C 2.494331 1.489763 2.519044 2.889245 3.471478 17 H 3.395645 2.154520 3.294725 3.838207 4.313584 18 H 2.975186 2.118014 3.258203 3.465575 3.809811 19 O 4.537038 3.707393 3.707398 4.537039 5.410168 20 C 3.781640 2.828668 3.765804 4.181512 4.492071 21 O 4.524096 3.369100 4.835367 5.163908 5.118119 22 C 4.181512 3.765800 2.828672 3.781642 5.089134 23 O 5.163909 4.835361 3.369103 4.524100 6.109905 6 7 8 9 10 6 H 0.000000 7 C 3.769772 0.000000 8 H 3.892776 1.092577 0.000000 9 C 3.266924 1.410055 2.234372 0.000000 10 H 2.897134 2.234372 2.694005 1.092577 0.000000 11 H 2.516107 3.665945 4.407211 2.560169 2.503971 12 H 4.310816 2.560170 2.503977 3.665943 4.407213 13 C 3.471477 3.190311 4.056795 2.834053 3.515265 14 H 4.313585 3.403183 4.424268 2.889607 3.660538 15 H 3.809803 4.278127 5.078468 3.887666 4.438374 16 C 3.983800 2.834052 3.515267 3.190302 4.056789 17 H 4.935428 2.889595 3.660532 3.403160 4.424248 18 H 4.493212 3.887664 4.438376 4.278121 5.078468 19 O 5.410171 2.360438 3.342197 2.360437 3.342196 20 C 5.089133 1.488300 2.248283 2.330119 3.346063 21 O 6.109903 2.503358 2.931753 3.538934 4.533219 22 C 4.492076 2.330120 3.346063 1.488299 2.248281 23 O 5.118126 3.538934 4.533220 2.503357 2.931751 11 12 13 14 15 11 H 0.000000 12 H 4.882557 0.000000 13 C 2.206032 3.506875 0.000000 14 H 2.489025 4.169640 1.124008 0.000000 15 H 2.592762 4.214592 1.126170 1.800446 0.000000 16 C 3.506875 2.206031 1.522070 2.179888 2.170244 17 H 4.169631 2.489026 2.179889 2.291957 2.902446 18 H 4.214599 2.592757 2.170243 2.902437 2.261194 19 O 4.103208 4.103200 3.346278 2.758371 4.389000 20 C 4.455264 2.952770 3.484805 3.326329 4.571575 21 O 5.596001 3.106178 4.337006 4.174165 5.339466 22 C 2.952776 4.455258 2.945177 2.416519 3.967942 23 O 3.106185 5.595994 3.472063 2.693093 4.298325 16 17 18 19 20 16 C 0.000000 17 H 1.124008 0.000000 18 H 1.126170 1.800446 0.000000 19 O 3.346267 2.758343 4.388984 0.000000 20 C 2.945171 2.416502 3.967931 1.409632 0.000000 21 O 3.472062 2.693086 4.298314 2.233978 1.220525 22 C 3.484793 3.326299 4.571562 1.409632 2.279642 23 O 4.336991 4.174133 5.339452 2.233979 3.406731 21 22 23 21 O 0.000000 22 C 3.406731 0.000000 23 O 4.437598 1.220525 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 -2.306531 -0.698414 -0.663538 2 6 0 -1.370585 -1.355454 0.134235 3 6 0 -1.370595 1.355450 0.134226 4 6 0 -2.306535 0.698397 -0.663544 5 1 0 -2.915069 -1.254719 -1.390917 6 1 0 -2.915077 1.254692 -1.390928 7 6 0 0.292107 -0.705029 -1.099978 8 1 0 -0.066001 -1.347005 -1.908278 9 6 0 0.292104 0.705026 -1.099977 10 1 0 -0.066005 1.347000 -1.908279 11 1 0 -1.211667 2.441277 0.030763 12 1 0 -1.211650 -2.441281 0.030781 13 6 0 -0.965905 0.761039 1.438946 14 1 0 0.044789 1.145992 1.745056 15 1 0 -1.693057 1.130597 2.215437 16 6 0 -0.965892 -0.761031 1.438950 17 1 0 0.044812 -1.145966 1.745049 18 1 0 -1.693030 -1.130597 2.215449 19 8 0 2.077310 0.000004 0.273940 20 6 0 1.425124 -1.139819 -0.238428 21 8 0 1.885819 -2.218796 0.098100 22 6 0 1.425119 1.139823 -0.238430 23 8 0 1.885809 2.218802 0.098097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200435 0.8808663 0.6754317 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 470.5586883310 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\exots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000004 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198138782E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9989 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 -0.000032676 0.000040338 -0.000007689 2 6 0.000009077 -0.000048345 0.000017718 3 6 0.000008723 0.000047924 0.000017704 4 6 -0.000032643 -0.000040026 -0.000007446 5 1 0.000009671 0.000002713 -0.000005896 6 1 0.000009723 -0.000002734 -0.000005944 7 6 0.000084584 -0.000024618 0.000039561 8 1 -0.000006939 0.000000671 0.000006438 9 6 0.000084142 0.000024737 0.000038620 10 1 -0.000006976 -0.000000683 0.000006386 11 1 -0.000002426 -0.000005860 -0.000000047 12 1 -0.000002461 0.000005806 -0.000000049 13 6 -0.000004405 0.000000018 -0.000004428 14 1 0.000005013 0.000000457 -0.000006348 15 1 0.000003145 -0.000001991 0.000005008 16 6 -0.000004792 0.000000082 -0.000004429 17 1 0.000004856 -0.000000394 -0.000006090 18 1 0.000003197 0.000001938 0.000005017 19 8 -0.000018156 -0.000000022 -0.000008938 20 6 -0.000061836 0.000037822 -0.000040093 21 8 0.000006451 -0.000005278 0.000000200 22 6 -0.000061784 -0.000037820 -0.000039459 23 8 0.000006511 0.000005263 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084584 RMS 0.000025378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080686 RMS 0.000010867 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06407 0.00177 0.00317 0.00843 0.00898 Eigenvalues --- 0.01213 0.01289 0.01399 0.01835 0.01987 Eigenvalues --- 0.02221 0.02470 0.02785 0.03016 0.03105 Eigenvalues --- 0.03367 0.03617 0.03792 0.04093 0.04129 Eigenvalues --- 0.04364 0.04738 0.05069 0.05155 0.05905 Eigenvalues --- 0.06098 0.07186 0.07881 0.08347 0.08483 Eigenvalues --- 0.09316 0.09431 0.10322 0.11305 0.12035 Eigenvalues --- 0.13709 0.14679 0.16260 0.17579 0.29531 Eigenvalues --- 0.31300 0.32226 0.32313 0.33554 0.36185 Eigenvalues --- 0.36216 0.38440 0.39803 0.39902 0.40299 Eigenvalues --- 0.41788 0.43327 0.43795 0.44239 0.44621 Eigenvalues --- 0.47054 0.52397 0.52711 0.58269 0.69803 Eigenvalues --- 0.79967 1.19567 1.20858 Eigenvectors required to have negative eigenvalues: R4 R8 R7 R1 D34 1 0.56586 0.56583 -0.12983 -0.12981 0.12944 D6 D58 D60 D33 D3 1 -0.12943 -0.12903 0.12902 0.12608 -0.12606 RFO step: Lambda0=1.135161680D-09 Lambda=-6.45235735D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010887 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63489 0.00004 0.00000 0.00012 0.00012 2.63500 R2 2.63959 -0.00002 0.00000 -0.00008 -0.00008 2.63951 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10157 0.00001 0.00000 -0.00014 -0.00014 4.10143 R5 2.08297 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R6 2.81524 0.00000 0.00000 0.00000 0.00000 2.81525 R7 2.63489 0.00004 0.00000 0.00011 0.00011 2.63500 R8 4.10157 0.00001 0.00000 -0.00014 -0.00014 4.10143 R9 2.08297 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R10 2.81524 0.00000 0.00000 0.00000 0.00000 2.81525 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66462 0.00001 0.00000 0.00006 0.00006 2.66468 R14 2.81248 -0.00008 0.00000 -0.00014 -0.00014 2.81234 R15 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R16 2.81248 -0.00008 0.00000 -0.00014 -0.00014 2.81234 R17 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R18 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R19 2.87630 0.00001 0.00000 0.00003 0.00003 2.87632 R20 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R21 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R22 2.66382 -0.00002 0.00000 0.00000 0.00000 2.66382 R23 2.66382 -0.00002 0.00000 0.00000 0.00000 2.66382 R24 2.30646 0.00001 0.00000 0.00002 0.00002 2.30647 R25 2.30646 0.00001 0.00000 0.00002 0.00002 2.30647 A1 2.06148 0.00000 0.00000 0.00004 0.00004 2.06152 A2 2.10786 0.00000 0.00000 -0.00006 -0.00006 2.10780 A3 2.10129 0.00000 0.00000 0.00000 0.00000 2.10130 A4 1.61847 0.00001 0.00000 0.00010 0.00010 1.61857 A5 2.10283 0.00000 0.00000 -0.00001 -0.00001 2.10282 A6 2.08911 0.00000 0.00000 -0.00005 -0.00005 2.08905 A7 1.70255 0.00000 0.00000 0.00004 0.00004 1.70259 A8 1.74197 -0.00001 0.00000 -0.00016 -0.00016 1.74181 A9 2.02204 0.00000 0.00000 0.00007 0.00007 2.02211 A10 1.61847 0.00001 0.00000 0.00010 0.00010 1.61857 A11 2.10283 0.00000 0.00000 -0.00001 -0.00001 2.10282 A12 2.08910 0.00000 0.00000 -0.00005 -0.00005 2.08905 A13 1.70255 0.00000 0.00000 0.00004 0.00004 1.70259 A14 1.74197 -0.00001 0.00000 -0.00017 -0.00017 1.74181 A15 2.02204 0.00000 0.00000 0.00007 0.00007 2.02211 A16 2.06148 0.00000 0.00000 0.00004 0.00004 2.06152 A17 2.10129 0.00000 0.00000 0.00000 0.00000 2.10130 A18 2.10786 0.00000 0.00000 -0.00006 -0.00006 2.10780 A19 1.56432 0.00000 0.00000 -0.00009 -0.00009 1.56422 A20 1.87514 0.00000 0.00000 0.00003 0.00003 1.87517 A21 1.73804 0.00000 0.00000 0.00013 0.00013 1.73816 A22 2.19886 0.00000 0.00000 -0.00007 -0.00007 2.19879 A23 2.10149 0.00000 0.00000 0.00005 0.00005 2.10153 A24 1.86726 0.00000 0.00000 0.00001 0.00000 1.86727 A25 1.87515 0.00000 0.00000 0.00003 0.00003 1.87517 A26 1.56431 0.00000 0.00000 -0.00009 -0.00009 1.56422 A27 1.73804 0.00000 0.00000 0.00012 0.00012 1.73817 A28 2.19886 0.00000 0.00000 -0.00007 -0.00007 2.19879 A29 1.86726 0.00000 0.00000 0.00000 0.00000 1.86727 A30 2.10149 0.00000 0.00000 0.00005 0.00005 2.10153 A31 1.92423 -0.00001 0.00000 -0.00008 -0.00008 1.92415 A32 1.87289 0.00001 0.00000 0.00010 0.00010 1.87299 A33 1.98122 0.00000 0.00000 0.00003 0.00003 1.98126 A34 1.85504 0.00000 0.00000 0.00001 0.00001 1.85505 A35 1.92034 0.00000 0.00000 -0.00004 -0.00004 1.92031 A36 1.90515 -0.00001 0.00000 -0.00002 -0.00002 1.90513 A37 1.98122 0.00000 0.00000 0.00003 0.00003 1.98126 A38 1.92423 -0.00001 0.00000 -0.00008 -0.00008 1.92415 A39 1.87289 0.00001 0.00000 0.00010 0.00010 1.87299 A40 1.92035 0.00000 0.00000 -0.00004 -0.00004 1.92031 A41 1.90515 -0.00001 0.00000 -0.00002 -0.00002 1.90513 A42 1.85504 0.00000 0.00000 0.00001 0.00001 1.85505 A43 1.88352 0.00000 0.00000 0.00000 0.00000 1.88352 A44 1.90329 0.00000 0.00000 0.00000 0.00000 1.90329 A45 2.35353 0.00000 0.00000 0.00004 0.00004 2.35357 A46 2.02636 0.00000 0.00000 -0.00003 -0.00003 2.02632 A47 1.90329 0.00000 0.00000 0.00000 0.00000 1.90329 A48 2.35353 0.00000 0.00000 0.00004 0.00004 2.35357 A49 2.02636 0.00000 0.00000 -0.00003 -0.00003 2.02632 D1 -1.19648 0.00001 0.00000 0.00010 0.00010 -1.19638 D2 -2.94898 0.00000 0.00000 -0.00001 -0.00001 -2.94898 D3 0.59975 -0.00001 0.00000 -0.00004 -0.00004 0.59971 D4 1.77620 0.00000 0.00000 -0.00007 -0.00007 1.77612 D5 0.02370 0.00000 0.00000 -0.00018 -0.00018 0.02352 D6 -2.71076 -0.00001 0.00000 -0.00021 -0.00021 -2.71098 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.97334 -0.00001 0.00000 -0.00018 -0.00018 2.97316 D9 -2.97334 0.00001 0.00000 0.00018 0.00018 -2.97316 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.19551 0.00000 0.00000 0.00002 0.00002 -1.19549 D12 1.03623 -0.00001 0.00000 -0.00009 -0.00009 1.03614 D13 2.97912 0.00000 0.00000 -0.00002 -0.00002 2.97910 D14 0.92053 0.00000 0.00000 0.00003 0.00003 0.92056 D15 -3.13092 0.00000 0.00000 -0.00008 -0.00008 -3.13100 D16 -1.18802 0.00000 0.00000 -0.00001 -0.00001 -1.18804 D17 2.97985 0.00000 0.00000 0.00008 0.00008 2.97993 D18 -1.07159 0.00000 0.00000 -0.00003 -0.00003 -1.07162 D19 0.87130 0.00000 0.00000 0.00004 0.00004 0.87134 D20 -0.57391 0.00000 0.00000 0.00004 0.00004 -0.57387 D21 -2.73744 0.00000 0.00000 0.00012 0.00012 -2.73732 D22 1.53261 0.00000 0.00000 0.00010 0.00010 1.53270 D23 1.15177 0.00000 0.00000 0.00004 0.00004 1.15181 D24 -1.01177 0.00000 0.00000 0.00013 0.00013 -1.01164 D25 -3.02490 0.00000 0.00000 0.00010 0.00010 -3.02480 D26 2.95661 0.00000 0.00000 0.00002 0.00002 2.95663 D27 0.79308 0.00000 0.00000 0.00011 0.00011 0.79319 D28 -1.22006 0.00000 0.00000 0.00008 0.00008 -1.21997 D29 1.19648 -0.00001 0.00000 -0.00010 -0.00010 1.19638 D30 -1.77620 0.00000 0.00000 0.00007 0.00007 -1.77612 D31 2.94898 0.00000 0.00000 0.00000 0.00000 2.94898 D32 -0.02370 0.00000 0.00000 0.00018 0.00018 -0.02352 D33 -0.59975 0.00001 0.00000 0.00004 0.00004 -0.59971 D34 2.71076 0.00001 0.00000 0.00022 0.00022 2.71098 D35 -1.03622 0.00001 0.00000 0.00008 0.00008 -1.03613 D36 1.19552 0.00000 0.00000 -0.00002 -0.00002 1.19550 D37 -2.97912 0.00000 0.00000 0.00002 0.00002 -2.97910 D38 3.13093 0.00000 0.00000 0.00007 0.00007 3.13100 D39 -0.92052 0.00000 0.00000 -0.00003 -0.00003 -0.92055 D40 1.18803 0.00000 0.00000 0.00001 0.00001 1.18804 D41 1.07160 0.00000 0.00000 0.00003 0.00003 1.07163 D42 -2.97985 0.00000 0.00000 -0.00008 -0.00008 -2.97993 D43 -0.87130 0.00000 0.00000 -0.00003 -0.00003 -0.87133 D44 2.73746 0.00000 0.00000 -0.00014 -0.00014 2.73732 D45 -1.53259 0.00000 0.00000 -0.00011 -0.00011 -1.53270 D46 0.57393 0.00000 0.00000 -0.00005 -0.00005 0.57388 D47 1.01178 0.00000 0.00000 -0.00014 -0.00014 1.01164 D48 3.02492 0.00000 0.00000 -0.00011 -0.00011 3.02480 D49 -1.15175 0.00000 0.00000 -0.00005 -0.00005 -1.15181 D50 -0.79307 0.00000 0.00000 -0.00012 -0.00012 -0.79319 D51 1.22007 0.00000 0.00000 -0.00009 -0.00009 1.21998 D52 -2.95660 0.00000 0.00000 -0.00003 -0.00003 -2.95663 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.79230 0.00000 0.00000 0.00013 0.00013 -1.79217 D55 1.85291 0.00000 0.00000 0.00015 0.00015 1.85307 D56 1.79229 0.00000 0.00000 -0.00013 -0.00013 1.79216 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.63797 0.00000 0.00000 0.00002 0.00002 -2.63795 D59 -1.85292 0.00000 0.00000 -0.00015 -0.00015 -1.85307 D60 2.63797 0.00000 0.00000 -0.00002 -0.00002 2.63795 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.93927 0.00000 0.00000 0.00002 0.00002 -1.93925 D63 1.20518 0.00000 0.00000 0.00008 0.00008 1.20526 D64 2.68154 0.00000 0.00000 0.00004 0.00004 2.68158 D65 -0.45720 0.00000 0.00000 0.00010 0.00010 -0.45710 D66 0.00982 0.00000 0.00000 0.00011 0.00011 0.00993 D67 -3.12891 0.00000 0.00000 0.00016 0.00016 -3.12875 D68 1.93928 0.00000 0.00000 -0.00002 -0.00002 1.93925 D69 -1.20517 0.00000 0.00000 -0.00008 -0.00008 -1.20525 D70 -0.00982 0.00000 0.00000 -0.00010 -0.00010 -0.00993 D71 3.12891 0.00000 0.00000 -0.00016 -0.00016 3.12875 D72 -2.68153 0.00000 0.00000 -0.00004 -0.00004 -2.68158 D73 0.45720 0.00000 0.00000 -0.00010 -0.00010 0.45710 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 2.16563 0.00000 0.00000 -0.00010 -0.00010 2.16553 D76 -2.08825 -0.00001 0.00000 -0.00012 -0.00012 -2.08837 D77 -2.16566 0.00000 0.00000 0.00012 0.00012 -2.16553 D78 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D79 2.02929 0.00000 0.00000 -0.00001 -0.00001 2.02928 D80 2.08823 0.00001 0.00000 0.00014 0.00014 2.08837 D81 -2.02931 0.00000 0.00000 0.00003 0.00003 -2.02929 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D83 -0.01597 0.00000 0.00000 -0.00017 -0.00017 -0.01614 D84 3.12337 0.00000 0.00000 -0.00022 -0.00022 3.12315 D85 0.01597 0.00000 0.00000 0.00017 0.00017 0.01614 D86 -3.12337 0.00000 0.00000 0.00021 0.00021 -3.12315 Item Value Threshold Converged? Maximum Force 0.000081 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000486 0.000060 NO RMS Displacement 0.000109 0.000040 NO Predicted change in Energy=-3.169417D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333812 -0.698552 -0.651625 2 6 0 -1.400848 -1.355617 0.149719 3 6 0 -1.401065 1.355390 0.149787 4 6 0 -2.333924 0.698217 -0.651590 5 1 0 -2.939391 -1.254882 -1.381448 6 1 0 -2.939591 1.254487 -1.381385 7 6 0 0.266618 -0.704992 -1.077801 8 1 0 -0.088351 -1.346909 -1.887533 9 6 0 0.266507 0.705093 -1.077763 10 1 0 -0.088561 1.346999 -1.887461 11 1 0 -1.241870 2.441223 0.046931 12 1 0 -1.241480 -2.441419 0.046808 13 6 0 -1.001305 0.760928 1.456005 14 1 0 0.008248 1.145910 1.765860 15 1 0 -1.731333 1.130385 2.229831 16 6 0 -1.001182 -0.761157 1.455966 17 1 0 0.008433 -1.145991 1.765801 18 1 0 -1.731149 -1.130771 2.229775 19 8 0 2.046361 0.000153 0.303015 20 6 0 1.396310 -1.139705 -0.211986 21 8 0 1.855916 -2.218642 0.126183 22 6 0 1.396129 1.139937 -0.211923 23 8 0 1.855563 2.218928 0.126308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394384 0.000000 3 C 2.393941 2.711006 0.000000 4 C 1.396769 2.393942 1.394384 0.000000 5 H 1.099486 2.172955 3.394797 2.171147 0.000000 6 H 2.171147 3.394797 2.172955 1.099486 2.509369 7 C 2.635129 2.170383 2.921183 2.985543 3.266967 8 H 2.643848 2.423452 3.629919 3.279130 2.897071 9 C 2.985544 2.921183 2.170382 2.635130 3.769816 10 H 3.279134 3.629921 2.423451 2.643851 3.892694 11 H 3.396837 3.801556 1.102250 2.172230 4.310804 12 H 2.172230 1.102250 3.801556 3.396837 2.516085 13 C 2.889249 2.519083 1.489764 2.494346 3.983818 14 H 3.838166 3.294708 2.154469 3.395624 4.935374 15 H 3.465658 3.258266 2.118086 2.975311 4.493355 16 C 2.494346 1.489764 2.519083 2.889250 3.471503 17 H 3.395624 2.154469 3.294706 3.838165 4.313548 18 H 2.975312 2.118086 3.258267 3.465660 3.810010 19 O 4.537118 3.707406 3.707410 4.537120 5.410199 20 C 3.781760 2.828700 3.765857 4.181609 4.492128 21 O 4.524322 3.369256 4.835513 5.164083 5.118277 22 C 4.181608 3.765854 2.828701 3.781761 5.089173 23 O 5.164082 4.835508 3.369255 4.524322 6.110014 6 7 8 9 10 6 H 0.000000 7 C 3.769814 0.000000 8 H 3.892688 1.092578 0.000000 9 C 3.266969 1.410085 2.234361 0.000000 10 H 2.897075 2.234361 2.693908 1.092578 0.000000 11 H 2.516085 3.665955 4.407120 2.560133 2.503861 12 H 4.310804 2.560134 2.503864 3.665955 4.407123 13 C 3.471503 3.190097 4.056564 2.833804 3.515017 14 H 4.313547 3.402793 4.423885 2.889154 3.660132 15 H 3.810009 4.277949 5.078294 3.887469 4.438211 16 C 3.983818 2.833804 3.515018 3.190095 4.056563 17 H 4.935374 2.889154 3.660134 3.402789 4.423882 18 H 4.493358 3.887470 4.438213 4.277948 5.078295 19 O 5.410201 2.360374 3.342166 2.360374 3.342165 20 C 5.089174 1.488226 2.248247 2.330087 3.346006 21 O 6.110015 2.503315 2.931748 3.538918 4.533161 22 C 4.492130 2.330087 3.346006 1.488226 2.248246 23 O 5.118280 3.538917 4.533162 2.503314 2.931748 11 12 13 14 15 11 H 0.000000 12 H 4.882642 0.000000 13 C 2.206071 3.506928 0.000000 14 H 2.489045 4.169639 1.124018 0.000000 15 H 2.592860 4.214657 1.126165 1.800459 0.000000 16 C 3.506928 2.206071 1.522085 2.179882 2.170235 17 H 4.169637 2.489046 2.179882 2.291901 2.902413 18 H 4.214658 2.592859 2.170235 2.902412 2.261157 19 O 4.103274 4.103269 3.346106 2.758003 4.388737 20 C 4.455342 2.952859 3.484703 3.326052 4.571426 21 O 5.596151 3.106412 4.337047 4.174042 5.339446 22 C 2.952861 4.455338 2.945050 2.416169 3.967779 23 O 3.106414 5.596145 3.472111 2.692968 4.298321 16 17 18 19 20 16 C 0.000000 17 H 1.124018 0.000000 18 H 1.126165 1.800458 0.000000 19 O 3.346103 2.757996 4.388733 0.000000 20 C 2.945052 2.416171 3.967780 1.409634 0.000000 21 O 3.472117 2.692977 4.298326 2.233963 1.220534 22 C 3.484696 3.326042 4.571419 1.409634 2.279641 23 O 4.337037 4.174028 5.339436 2.233963 3.406724 21 22 23 21 O 0.000000 22 C 3.406724 0.000000 23 O 4.437571 1.220534 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 -2.306683 -0.698391 -0.663448 2 6 0 -1.370631 -1.355505 0.134246 3 6 0 -1.370638 1.355501 0.134237 4 6 0 -2.306686 0.698377 -0.663452 5 1 0 -2.915165 -1.254695 -1.390871 6 1 0 -2.915171 1.254674 -1.390879 7 6 0 0.292054 -0.705044 -1.099829 8 1 0 -0.066141 -1.346957 -1.908143 9 6 0 0.292052 0.705041 -1.099831 10 1 0 -0.066143 1.346951 -1.908148 11 1 0 -1.211764 2.441319 0.030726 12 1 0 -1.211752 -2.441323 0.030742 13 6 0 -0.965798 0.761046 1.438893 14 1 0 0.044992 1.145959 1.744771 15 1 0 -1.692755 1.130582 2.215569 16 6 0 -0.965793 -0.761039 1.438897 17 1 0 0.045000 -1.145943 1.744777 18 1 0 -1.692746 -1.130575 2.215577 19 8 0 2.077258 0.000003 0.273969 20 6 0 1.425103 -1.139819 -0.238443 21 8 0 1.885950 -2.218783 0.097949 22 6 0 1.425098 1.139822 -0.238445 23 8 0 1.885940 2.218788 0.097948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200895 0.8808541 0.6754082 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 470.5598674264 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\exots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198479188E-01 A.U. after 9 cycles NFock= 8 Conv=0.84D-08 -V/T= 0.9989 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 0.000004407 0.000008458 0.000005389 2 6 -0.000000665 0.000006028 -0.000006190 3 6 -0.000000572 -0.000005912 -0.000006138 4 6 0.000004369 -0.000008566 0.000005247 5 1 0.000001243 0.000000705 -0.000001321 6 1 0.000001233 -0.000000692 -0.000001317 7 6 0.000017542 -0.000028776 0.000013754 8 1 0.000000265 -0.000000703 0.000000017 9 6 0.000017460 0.000028658 0.000013717 10 1 0.000000225 0.000000698 0.000000032 11 1 -0.000002345 -0.000001293 0.000002535 12 1 -0.000002330 0.000001304 0.000002507 13 6 -0.000000745 -0.000000908 -0.000001686 14 1 -0.000001415 -0.000000240 0.000001999 15 1 0.000000920 0.000001056 0.000001002 16 6 -0.000000669 0.000000881 -0.000001685 17 1 -0.000001349 0.000000204 0.000001933 18 1 0.000000861 -0.000001023 0.000000973 19 8 -0.000003717 -0.000000003 -0.000004150 20 6 -0.000016859 0.000010290 -0.000012361 21 8 -0.000000608 0.000001344 -0.000000964 22 6 -0.000016685 -0.000010192 -0.000012308 23 8 -0.000000565 -0.000001319 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028776 RMS 0.000007804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026258 RMS 0.000003662 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06472 0.00177 0.00317 0.00695 0.00898 Eigenvalues --- 0.01213 0.01258 0.01289 0.01861 0.01987 Eigenvalues --- 0.02315 0.02470 0.02790 0.03016 0.03115 Eigenvalues --- 0.03537 0.03617 0.03833 0.04093 0.04097 Eigenvalues --- 0.04364 0.04738 0.05058 0.05156 0.05880 Eigenvalues --- 0.06098 0.07186 0.07904 0.08347 0.08493 Eigenvalues --- 0.09390 0.09430 0.10443 0.11527 0.12035 Eigenvalues --- 0.13709 0.14679 0.16256 0.17579 0.29548 Eigenvalues --- 0.31227 0.32226 0.32313 0.33554 0.36215 Eigenvalues --- 0.36217 0.38455 0.39803 0.39959 0.40227 Eigenvalues --- 0.41788 0.43327 0.43772 0.44239 0.44592 Eigenvalues --- 0.47054 0.52317 0.52397 0.57542 0.69539 Eigenvalues --- 0.79792 1.19567 1.20826 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 R7 1 0.56783 0.56767 -0.12938 0.12936 -0.12840 R1 D3 D33 D6 D34 1 -0.12836 -0.12488 0.12481 -0.12318 0.12302 RFO step: Lambda0=1.693164497D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 -0.00001 0.00000 -0.00003 -0.00003 2.63498 R2 2.63951 -0.00001 0.00000 -0.00002 -0.00002 2.63949 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10143 0.00000 0.00000 0.00000 0.00000 4.10143 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R7 2.63500 -0.00001 0.00000 -0.00003 -0.00003 2.63498 R8 4.10143 0.00000 0.00000 0.00001 0.00001 4.10144 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66468 0.00002 0.00000 0.00005 0.00005 2.66472 R14 2.81234 -0.00003 0.00000 -0.00006 -0.00006 2.81228 R15 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R16 2.81234 -0.00003 0.00000 -0.00006 -0.00006 2.81228 R17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R18 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.87632 0.00000 0.00000 -0.00002 -0.00002 2.87631 R20 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R21 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R23 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R24 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10779 A3 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10128 A4 1.61857 0.00000 0.00000 -0.00006 -0.00006 1.61851 A5 2.10282 0.00000 0.00000 0.00000 0.00000 2.10281 A6 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A7 1.70259 0.00000 0.00000 0.00007 0.00007 1.70266 A8 1.74181 0.00001 0.00000 0.00004 0.00004 1.74185 A9 2.02211 0.00000 0.00000 -0.00004 -0.00004 2.02208 A10 1.61857 0.00000 0.00000 -0.00006 -0.00006 1.61851 A11 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10281 A12 2.08905 0.00000 0.00000 0.00003 0.00003 2.08908 A13 1.70259 0.00000 0.00000 0.00007 0.00007 1.70266 A14 1.74181 0.00001 0.00000 0.00004 0.00004 1.74184 A15 2.02211 0.00000 0.00000 -0.00004 -0.00004 2.02208 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10128 A18 2.10780 0.00000 0.00000 0.00000 0.00000 2.10779 A19 1.56422 0.00000 0.00000 0.00000 0.00000 1.56423 A20 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A21 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A22 2.19879 0.00000 0.00000 -0.00002 -0.00002 2.19877 A23 2.10153 0.00000 0.00000 0.00003 0.00003 2.10156 A24 1.86727 0.00000 0.00000 0.00000 0.00000 1.86726 A25 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A26 1.56422 0.00000 0.00000 0.00001 0.00001 1.56423 A27 1.73817 0.00000 0.00000 -0.00001 -0.00001 1.73816 A28 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19877 A29 1.86727 0.00000 0.00000 0.00000 0.00000 1.86726 A30 2.10153 0.00000 0.00000 0.00003 0.00003 2.10156 A31 1.92415 0.00000 0.00000 0.00001 0.00001 1.92415 A32 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A33 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A34 1.85505 0.00000 0.00000 -0.00003 -0.00003 1.85502 A35 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92030 A36 1.90513 0.00000 0.00000 0.00003 0.00003 1.90515 A37 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A38 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A39 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A40 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92030 A41 1.90513 0.00000 0.00000 0.00003 0.00003 1.90515 A42 1.85505 0.00000 0.00000 -0.00003 -0.00003 1.85502 A43 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88351 A44 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A45 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A46 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A47 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A48 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A49 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 D1 -1.19638 0.00000 0.00000 -0.00005 -0.00005 -1.19643 D2 -2.94898 0.00000 0.00000 -0.00009 -0.00009 -2.94908 D3 0.59971 0.00000 0.00000 -0.00003 -0.00003 0.59967 D4 1.77612 0.00000 0.00000 -0.00012 -0.00012 1.77600 D5 0.02352 0.00000 0.00000 -0.00017 -0.00017 0.02335 D6 -2.71098 0.00000 0.00000 -0.00011 -0.00011 -2.71108 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.97316 0.00000 0.00000 -0.00007 -0.00007 2.97309 D9 -2.97316 0.00000 0.00000 0.00008 0.00008 -2.97308 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.19549 0.00000 0.00000 0.00003 0.00003 -1.19546 D12 1.03614 0.00000 0.00000 0.00002 0.00002 1.03615 D13 2.97910 0.00000 0.00000 0.00001 0.00001 2.97911 D14 0.92056 0.00000 0.00000 0.00003 0.00003 0.92058 D15 -3.13100 0.00000 0.00000 0.00001 0.00001 -3.13099 D16 -1.18804 0.00000 0.00000 0.00000 0.00000 -1.18803 D17 2.97993 0.00000 0.00000 0.00002 0.00002 2.97995 D18 -1.07162 0.00000 0.00000 0.00000 0.00000 -1.07162 D19 0.87134 0.00000 0.00000 -0.00001 -0.00001 0.87133 D20 -0.57387 0.00000 0.00000 0.00002 0.00002 -0.57386 D21 -2.73732 0.00000 0.00000 0.00003 0.00003 -2.73729 D22 1.53270 0.00000 0.00000 0.00005 0.00005 1.53276 D23 1.15181 0.00000 0.00000 -0.00002 -0.00002 1.15179 D24 -1.01164 0.00000 0.00000 -0.00001 -0.00001 -1.01165 D25 -3.02480 0.00000 0.00000 0.00002 0.00002 -3.02479 D26 2.95663 0.00000 0.00000 0.00007 0.00007 2.95671 D27 0.79319 0.00000 0.00000 0.00008 0.00008 0.79327 D28 -1.21997 0.00000 0.00000 0.00011 0.00011 -1.21987 D29 1.19638 0.00000 0.00000 0.00005 0.00005 1.19643 D30 -1.77612 0.00000 0.00000 0.00012 0.00012 -1.77600 D31 2.94898 0.00000 0.00000 0.00009 0.00009 2.94908 D32 -0.02352 0.00000 0.00000 0.00017 0.00017 -0.02335 D33 -0.59971 0.00000 0.00000 0.00004 0.00004 -0.59967 D34 2.71098 0.00000 0.00000 0.00012 0.00012 2.71109 D35 -1.03613 0.00000 0.00000 -0.00003 -0.00003 -1.03617 D36 1.19550 0.00000 0.00000 -0.00005 -0.00005 1.19545 D37 -2.97910 0.00000 0.00000 -0.00002 -0.00002 -2.97912 D38 3.13100 0.00000 0.00000 -0.00003 -0.00003 3.13098 D39 -0.92055 0.00000 0.00000 -0.00004 -0.00004 -0.92059 D40 1.18804 0.00000 0.00000 -0.00001 -0.00001 1.18803 D41 1.07163 0.00000 0.00000 -0.00002 -0.00002 1.07161 D42 -2.97993 0.00000 0.00000 -0.00003 -0.00003 -2.97996 D43 -0.87133 0.00000 0.00000 0.00000 0.00000 -0.87134 D44 2.73732 0.00000 0.00000 -0.00006 -0.00006 2.73726 D45 -1.53270 0.00000 0.00000 -0.00009 -0.00009 -1.53279 D46 0.57388 0.00000 0.00000 -0.00005 -0.00005 0.57383 D47 1.01164 0.00000 0.00000 -0.00002 -0.00002 1.01162 D48 3.02480 0.00000 0.00000 -0.00004 -0.00004 3.02476 D49 -1.15181 0.00000 0.00000 -0.00001 -0.00001 -1.15181 D50 -0.79319 0.00000 0.00000 -0.00011 -0.00011 -0.79329 D51 1.21998 0.00000 0.00000 -0.00013 -0.00013 1.21984 D52 -2.95663 0.00000 0.00000 -0.00010 -0.00010 -2.95673 D53 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D54 -1.79217 0.00000 0.00000 0.00002 0.00002 -1.79215 D55 1.85307 0.00000 0.00000 -0.00001 -0.00001 1.85306 D56 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 D57 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D58 -2.63795 0.00000 0.00000 -0.00002 -0.00002 -2.63797 D59 -1.85307 0.00000 0.00000 0.00002 0.00002 -1.85305 D60 2.63795 0.00000 0.00000 0.00003 0.00003 2.63798 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.93925 0.00000 0.00000 0.00007 0.00007 -1.93918 D63 1.20526 0.00000 0.00000 0.00012 0.00012 1.20537 D64 2.68158 0.00000 0.00000 0.00006 0.00006 2.68164 D65 -0.45710 0.00000 0.00000 0.00011 0.00011 -0.45699 D66 0.00993 0.00000 0.00000 0.00006 0.00006 0.00999 D67 -3.12875 0.00000 0.00000 0.00010 0.00010 -3.12865 D68 1.93925 0.00000 0.00000 -0.00008 -0.00008 1.93917 D69 -1.20525 0.00000 0.00000 -0.00013 -0.00013 -1.20538 D70 -0.00993 0.00000 0.00000 -0.00006 -0.00006 -0.00999 D71 3.12875 0.00000 0.00000 -0.00011 -0.00011 3.12865 D72 -2.68158 0.00000 0.00000 -0.00007 -0.00007 -2.68165 D73 0.45710 0.00000 0.00000 -0.00012 -0.00012 0.45699 D74 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D75 2.16553 0.00000 0.00000 0.00002 0.00002 2.16555 D76 -2.08837 0.00000 0.00000 0.00000 0.00000 -2.08837 D77 -2.16553 0.00000 0.00000 0.00002 0.00002 -2.16551 D78 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D79 2.02928 0.00000 0.00000 0.00000 0.00000 2.02928 D80 2.08837 0.00000 0.00000 0.00005 0.00005 2.08842 D81 -2.02929 0.00000 0.00000 0.00005 0.00005 -2.02924 D82 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D83 -0.01614 0.00000 0.00000 -0.00010 -0.00010 -0.01623 D84 3.12315 0.00000 0.00000 -0.00013 -0.00013 3.12302 D85 0.01614 0.00000 0.00000 0.00010 0.00010 0.01624 D86 -3.12315 0.00000 0.00000 0.00013 0.00013 -3.12302 Item Value Threshold Converged? Maximum Force 0.000026 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000281 0.000060 NO RMS Displacement 0.000060 0.000040 NO Predicted change in Energy=-3.861762D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333756 -0.698547 -0.651640 2 6 0 -1.400849 -1.355609 0.149748 3 6 0 -1.401063 1.355378 0.149823 4 6 0 -2.333868 0.698213 -0.651599 5 1 0 -2.939243 -1.254865 -1.381551 6 1 0 -2.939445 1.254477 -1.381477 7 6 0 0.266601 -0.705005 -1.077809 8 1 0 -0.088393 -1.346913 -1.887538 9 6 0 0.266487 0.705106 -1.077779 10 1 0 -0.088615 1.346993 -1.887476 11 1 0 -1.241931 2.441225 0.047035 12 1 0 -1.241542 -2.441424 0.046900 13 6 0 -1.001315 0.760918 1.456044 14 1 0 0.008245 1.145880 1.765902 15 1 0 -1.731315 1.130412 2.229881 16 6 0 -1.001208 -0.761158 1.456006 17 1 0 0.008398 -1.145994 1.765867 18 1 0 -1.731174 -1.130793 2.229808 19 8 0 2.046285 0.000164 0.303034 20 6 0 1.396279 -1.139695 -0.212017 21 8 0 1.855952 -2.218625 0.126090 22 6 0 1.396095 1.139941 -0.211968 23 8 0 1.855594 2.218930 0.126185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394370 0.000000 3 C 2.393922 2.710987 0.000000 4 C 1.396759 2.393922 1.394370 0.000000 5 H 1.099489 2.172943 3.394771 2.171134 0.000000 6 H 2.171134 3.394771 2.172942 1.099489 2.509342 7 C 2.635055 2.170385 2.921192 2.985483 3.266808 8 H 2.643762 2.423458 3.629920 3.279061 2.896868 9 C 2.985481 2.921194 2.170387 2.635056 3.769677 10 H 3.279052 3.629917 2.423464 2.643760 3.892519 11 H 3.396821 3.801546 1.102249 2.172213 4.310778 12 H 2.172213 1.102249 3.801546 3.396822 2.516065 13 C 2.889250 2.519072 1.489763 2.494351 3.983829 14 H 3.838149 3.294685 2.154472 3.395616 4.935354 15 H 3.465716 3.258291 2.118093 2.975364 4.493448 16 C 2.494348 1.489763 2.519072 2.889246 3.471520 17 H 3.395619 2.154474 3.294699 3.838157 4.313546 18 H 2.975346 2.118091 3.258275 3.465690 3.810084 19 O 4.536999 3.707337 3.707329 4.536996 5.410029 20 C 3.781671 2.828677 3.765826 4.181522 4.491973 21 O 4.524285 3.369289 4.835515 5.164042 5.118174 22 C 4.181523 3.765833 2.828675 3.781669 5.089025 23 O 5.164043 4.835525 3.369288 4.524281 6.109909 6 7 8 9 10 6 H 0.000000 7 C 3.769683 0.000000 8 H 3.892535 1.092578 0.000000 9 C 3.266808 1.410111 2.234375 0.000000 10 H 2.896864 2.234376 2.693906 1.092578 0.000000 11 H 2.516063 3.666020 4.407177 2.560203 2.503959 12 H 4.310779 2.560199 2.503948 3.666020 4.407171 13 C 3.471523 3.190134 4.056590 2.833847 3.515057 14 H 4.313544 3.402825 4.423910 2.889203 3.660191 15 H 3.810102 4.277995 5.078334 3.887506 4.438242 16 C 3.983824 2.833851 3.515057 3.190148 4.056599 17 H 4.935363 2.889227 3.660206 3.402866 4.423947 18 H 4.493418 3.887510 4.438241 4.278002 5.078332 19 O 5.410026 2.360354 3.342166 2.360354 3.342168 20 C 5.089027 1.488195 2.248235 2.330078 3.345997 21 O 6.109912 2.503289 2.931732 3.538913 4.533147 22 C 4.491968 2.330078 3.345995 1.488195 2.248235 23 O 5.118165 3.538912 4.533145 2.503289 2.931733 11 12 13 14 15 11 H 0.000000 12 H 4.882649 0.000000 13 C 2.206044 3.506907 0.000000 14 H 2.489048 4.169615 1.124019 0.000000 15 H 2.592787 4.214653 1.126166 1.800440 0.000000 16 C 3.506908 2.206045 1.522076 2.179868 2.170248 17 H 4.169633 2.489044 2.179868 2.291874 2.902401 18 H 4.214637 2.592795 2.170248 2.902417 2.261205 19 O 4.103252 4.103263 3.346049 2.757944 4.388674 20 C 4.455361 2.952903 3.484711 3.326057 4.571443 21 O 5.596189 3.106506 4.337099 4.174075 5.339520 22 C 2.952897 4.455370 2.945080 2.416223 3.967796 23 O 3.106500 5.596199 3.472211 2.693104 4.298409 16 17 18 19 20 16 C 0.000000 17 H 1.124019 0.000000 18 H 1.126166 1.800440 0.000000 19 O 3.346068 2.757996 4.388704 0.000000 20 C 2.945087 2.416253 3.967814 1.409633 0.000000 21 O 3.472211 2.693114 4.298428 2.233956 1.220535 22 C 3.484735 3.326113 4.571467 1.409633 2.279636 23 O 4.337127 4.174135 5.339549 2.233956 3.406716 21 22 23 21 O 0.000000 22 C 3.406716 0.000000 23 O 4.437555 1.220535 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 -2.306610 -0.698364 -0.663522 2 6 0 -1.370644 -1.355489 0.134238 3 6 0 -1.370627 1.355498 0.134257 4 6 0 -2.306603 0.698396 -0.663510 5 1 0 -2.914984 -1.254646 -1.391057 6 1 0 -2.914972 1.254696 -1.391035 7 6 0 0.292065 -0.705053 -1.099821 8 1 0 -0.066135 -1.346947 -1.908147 9 6 0 0.292072 0.705058 -1.099819 10 1 0 -0.066128 1.346959 -1.908140 11 1 0 -1.211803 2.441329 0.030827 12 1 0 -1.211832 -2.441320 0.030792 13 6 0 -0.965842 0.761031 1.438923 14 1 0 0.044950 1.145913 1.744837 15 1 0 -1.692790 1.130603 2.215591 16 6 0 -0.965866 -0.761045 1.438916 17 1 0 0.044907 -1.145961 1.744849 18 1 0 -1.692843 -1.130602 2.215565 19 8 0 2.077177 -0.000008 0.274063 20 6 0 1.425071 -1.139822 -0.238428 21 8 0 1.885966 -2.218784 0.097908 22 6 0 1.425082 1.139814 -0.238425 23 8 0 1.885988 2.218771 0.097912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200794 0.8808620 0.6754190 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 470.5606510761 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\exots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000010 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198502514E-01 A.U. after 9 cycles NFock= 8 Conv=0.64D-08 -V/T= 0.9989 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 -0.000004243 0.000000200 -0.000005552 2 6 0.000002091 -0.000005409 0.000005180 3 6 0.000002379 0.000005772 0.000005201 4 6 -0.000004242 -0.000000389 -0.000005739 5 1 -0.000000967 0.000000203 0.000001307 6 1 -0.000001005 -0.000000191 0.000001355 7 6 0.000003612 -0.000001152 0.000002119 8 1 0.000000884 -0.000000736 0.000000030 9 6 0.000003605 0.000000919 0.000002568 10 1 0.000000899 0.000000755 0.000000060 11 1 0.000001077 0.000000499 -0.000001297 12 1 0.000001051 -0.000000478 -0.000001262 13 6 0.000000903 0.000001678 0.000001116 14 1 0.000000087 0.000000499 -0.000000080 15 1 -0.000000810 -0.000000906 -0.000000307 16 6 0.000001247 -0.000001823 0.000001194 17 1 0.000000266 -0.000000496 -0.000000445 18 1 -0.000000738 0.000000912 -0.000000240 19 8 0.000001577 -0.000000011 -0.000002859 20 6 -0.000002233 0.000000875 -0.000002377 21 8 -0.000001717 -0.000000226 0.000001346 22 6 -0.000002009 -0.000000729 -0.000002638 23 8 -0.000001715 0.000000234 0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005772 RMS 0.000002214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007518 RMS 0.000001156 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06462 0.00182 0.00317 0.00898 0.01101 Eigenvalues --- 0.01212 0.01283 0.01314 0.01874 0.01987 Eigenvalues --- 0.02469 0.02476 0.02864 0.03016 0.03113 Eigenvalues --- 0.03522 0.03617 0.03844 0.04093 0.04109 Eigenvalues --- 0.04364 0.04738 0.05075 0.05156 0.05858 Eigenvalues --- 0.06099 0.07186 0.07906 0.08347 0.08504 Eigenvalues --- 0.09404 0.09429 0.10474 0.11612 0.12035 Eigenvalues --- 0.13709 0.14679 0.16259 0.17579 0.29535 Eigenvalues --- 0.31161 0.32226 0.32313 0.33554 0.36216 Eigenvalues --- 0.36231 0.38462 0.39803 0.39953 0.40150 Eigenvalues --- 0.41788 0.43327 0.43764 0.44239 0.44576 Eigenvalues --- 0.47054 0.51918 0.52397 0.57146 0.69338 Eigenvalues --- 0.79750 1.19567 1.20809 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 R1 1 0.56914 0.56873 -0.12955 0.12918 -0.12756 R7 D6 D34 D3 D33 1 -0.12754 -0.12460 0.12404 -0.12367 0.12339 RFO step: Lambda0=3.642919300D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00001 0.00000 0.00002 0.00002 2.63499 R2 2.63949 0.00000 0.00000 0.00000 0.00000 2.63949 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10143 0.00000 0.00000 0.00001 0.00001 4.10144 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R7 2.63498 0.00001 0.00000 0.00002 0.00002 2.63499 R8 4.10144 0.00000 0.00000 0.00001 0.00001 4.10145 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R14 2.81228 0.00000 0.00000 0.00000 0.00000 2.81228 R15 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R16 2.81228 0.00000 0.00000 0.00000 0.00000 2.81228 R17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R18 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R20 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R23 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10779 0.00000 0.00000 0.00000 0.00000 2.10779 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A4 1.61851 0.00000 0.00000 0.00002 0.00002 1.61853 A5 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A6 2.08907 0.00000 0.00000 -0.00001 -0.00001 2.08907 A7 1.70266 0.00000 0.00000 -0.00002 -0.00002 1.70264 A8 1.74185 0.00000 0.00000 -0.00001 -0.00001 1.74183 A9 2.02208 0.00000 0.00000 0.00002 0.00002 2.02209 A10 1.61851 0.00000 0.00000 0.00001 0.00001 1.61852 A11 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A12 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 A13 1.70266 0.00000 0.00000 -0.00002 -0.00002 1.70264 A14 1.74184 0.00000 0.00000 -0.00001 -0.00001 1.74183 A15 2.02208 0.00000 0.00000 0.00002 0.00002 2.02209 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A18 2.10779 0.00000 0.00000 0.00000 0.00000 2.10779 A19 1.56423 0.00000 0.00000 -0.00001 -0.00001 1.56422 A20 1.87516 0.00000 0.00000 0.00000 0.00000 1.87517 A21 1.73816 0.00000 0.00000 0.00001 0.00001 1.73817 A22 2.19877 0.00000 0.00000 0.00000 0.00000 2.19878 A23 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A24 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A25 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A26 1.56423 0.00000 0.00000 -0.00001 -0.00001 1.56423 A27 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A28 2.19877 0.00000 0.00000 0.00000 0.00000 2.19878 A29 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A30 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10156 A31 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A32 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A33 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A34 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A35 1.92030 0.00000 0.00000 0.00000 0.00000 1.92030 A36 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A37 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A38 1.92416 0.00000 0.00000 0.00000 0.00000 1.92415 A39 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A40 1.92030 0.00000 0.00000 0.00000 0.00000 1.92030 A41 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A42 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A43 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A44 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A45 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A46 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A49 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 D1 -1.19643 0.00000 0.00000 0.00001 0.00001 -1.19642 D2 -2.94908 0.00000 0.00000 0.00003 0.00003 -2.94905 D3 0.59967 0.00000 0.00000 0.00001 0.00001 0.59968 D4 1.77600 0.00000 0.00000 0.00005 0.00005 1.77604 D5 0.02335 0.00000 0.00000 0.00006 0.00006 0.02341 D6 -2.71108 0.00000 0.00000 0.00004 0.00004 -2.71104 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.97309 0.00000 0.00000 0.00003 0.00003 2.97312 D9 -2.97308 0.00000 0.00000 -0.00003 -0.00003 -2.97311 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.19546 0.00000 0.00000 -0.00002 -0.00002 -1.19548 D12 1.03615 0.00000 0.00000 -0.00001 -0.00001 1.03614 D13 2.97911 0.00000 0.00000 -0.00001 -0.00001 2.97910 D14 0.92058 0.00000 0.00000 -0.00002 -0.00002 0.92057 D15 -3.13099 0.00000 0.00000 -0.00001 -0.00001 -3.13100 D16 -1.18803 0.00000 0.00000 -0.00001 -0.00001 -1.18804 D17 2.97995 0.00000 0.00000 -0.00001 -0.00001 2.97994 D18 -1.07162 0.00000 0.00000 -0.00001 -0.00001 -1.07163 D19 0.87133 0.00000 0.00000 0.00000 0.00000 0.87133 D20 -0.57386 0.00000 0.00000 -0.00001 -0.00001 -0.57386 D21 -2.73729 0.00000 0.00000 -0.00001 -0.00001 -2.73730 D22 1.53276 0.00000 0.00000 -0.00002 -0.00002 1.53274 D23 1.15179 0.00000 0.00000 0.00000 0.00000 1.15179 D24 -1.01165 0.00000 0.00000 0.00000 0.00000 -1.01165 D25 -3.02479 0.00000 0.00000 -0.00001 -0.00001 -3.02480 D26 2.95671 0.00000 0.00000 -0.00003 -0.00003 2.95668 D27 0.79327 0.00000 0.00000 -0.00003 -0.00003 0.79324 D28 -1.21987 0.00000 0.00000 -0.00004 -0.00004 -1.21991 D29 1.19643 0.00000 0.00000 -0.00001 -0.00001 1.19641 D30 -1.77600 0.00000 0.00000 -0.00005 -0.00005 -1.77604 D31 2.94908 0.00000 0.00000 -0.00003 -0.00003 2.94904 D32 -0.02335 0.00000 0.00000 -0.00006 -0.00006 -0.02341 D33 -0.59967 0.00000 0.00000 -0.00001 -0.00001 -0.59968 D34 2.71109 0.00000 0.00000 -0.00004 -0.00004 2.71105 D35 -1.03617 0.00000 0.00000 0.00000 0.00000 -1.03616 D36 1.19545 0.00000 0.00000 0.00001 0.00001 1.19546 D37 -2.97912 0.00000 0.00000 0.00000 0.00000 -2.97912 D38 3.13098 0.00000 0.00000 0.00001 0.00001 3.13098 D39 -0.92059 0.00000 0.00000 0.00001 0.00001 -0.92059 D40 1.18803 0.00000 0.00000 0.00000 0.00000 1.18803 D41 1.07161 0.00000 0.00000 0.00000 0.00000 1.07161 D42 -2.97996 0.00000 0.00000 0.00000 0.00000 -2.97996 D43 -0.87134 0.00000 0.00000 -0.00001 -0.00001 -0.87134 D44 2.73726 0.00000 0.00000 0.00001 0.00001 2.73727 D45 -1.53279 0.00000 0.00000 0.00002 0.00002 -1.53277 D46 0.57383 0.00000 0.00000 0.00001 0.00001 0.57383 D47 1.01162 0.00000 0.00000 0.00000 0.00000 1.01162 D48 3.02476 0.00000 0.00000 0.00001 0.00001 3.02477 D49 -1.15181 0.00000 0.00000 0.00000 0.00000 -1.15181 D50 -0.79329 0.00000 0.00000 0.00003 0.00003 -0.79326 D51 1.21984 0.00000 0.00000 0.00004 0.00004 1.21988 D52 -2.95673 0.00000 0.00000 0.00003 0.00003 -2.95670 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 -1.79215 0.00000 0.00000 0.00001 0.00001 -1.79214 D55 1.85306 0.00000 0.00000 0.00001 0.00001 1.85307 D56 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D58 -2.63797 0.00000 0.00000 0.00001 0.00001 -2.63796 D59 -1.85305 0.00000 0.00000 0.00000 0.00000 -1.85306 D60 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.93918 0.00000 0.00000 -0.00005 -0.00005 -1.93923 D63 1.20537 0.00000 0.00000 -0.00008 -0.00008 1.20530 D64 2.68164 0.00000 0.00000 -0.00004 -0.00004 2.68160 D65 -0.45699 0.00000 0.00000 -0.00007 -0.00007 -0.45706 D66 0.00999 0.00000 0.00000 -0.00004 -0.00004 0.00995 D67 -3.12865 0.00000 0.00000 -0.00007 -0.00007 -3.12872 D68 1.93917 0.00000 0.00000 0.00004 0.00004 1.93921 D69 -1.20538 0.00000 0.00000 0.00007 0.00007 -1.20531 D70 -0.00999 0.00000 0.00000 0.00004 0.00004 -0.00995 D71 3.12865 0.00000 0.00000 0.00007 0.00007 3.12871 D72 -2.68165 0.00000 0.00000 0.00004 0.00004 -2.68161 D73 0.45699 0.00000 0.00000 0.00006 0.00006 0.45705 D74 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D75 2.16555 0.00000 0.00000 0.00000 0.00000 2.16555 D76 -2.08837 0.00000 0.00000 0.00001 0.00001 -2.08837 D77 -2.16551 0.00000 0.00000 0.00000 0.00000 -2.16551 D78 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D79 2.02928 0.00000 0.00000 0.00001 0.00001 2.02929 D80 2.08842 0.00000 0.00000 0.00000 0.00000 2.08841 D81 -2.02924 0.00000 0.00000 0.00000 0.00000 -2.02924 D82 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D83 -0.01623 0.00000 0.00000 0.00006 0.00006 -0.01617 D84 3.12302 0.00000 0.00000 0.00009 0.00009 3.12311 D85 0.01624 0.00000 0.00000 -0.00006 -0.00006 0.01617 D86 -3.12302 0.00000 0.00000 -0.00008 -0.00008 -3.12311 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000106 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-8.397053D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333772 -0.698546 -0.651639 2 6 0 -1.400849 -1.355615 0.149738 3 6 0 -1.401062 1.355384 0.149816 4 6 0 -2.333882 0.698214 -0.651597 5 1 0 -2.939290 -1.254867 -1.381521 6 1 0 -2.939491 1.254483 -1.381444 7 6 0 0.266614 -0.705004 -1.077805 8 1 0 -0.088372 -1.346919 -1.887532 9 6 0 0.266498 0.705104 -1.077777 10 1 0 -0.088601 1.346994 -1.887474 11 1 0 -1.241911 2.441226 0.047006 12 1 0 -1.241526 -2.441426 0.046866 13 6 0 -1.001310 0.760918 1.456033 14 1 0 0.008250 1.145881 1.765889 15 1 0 -1.731312 1.130402 2.229873 16 6 0 -1.001205 -0.761162 1.455994 17 1 0 0.008401 -1.146002 1.765853 18 1 0 -1.731176 -1.130785 2.229797 19 8 0 2.046328 0.000168 0.302999 20 6 0 1.396290 -1.139693 -0.212010 21 8 0 1.855925 -2.218624 0.126146 22 6 0 1.396106 1.139944 -0.211968 23 8 0 1.855568 2.218936 0.126226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394378 0.000000 3 C 2.393931 2.710999 0.000000 4 C 1.396760 2.393931 1.394378 0.000000 5 H 1.099487 2.172948 3.394782 2.171136 0.000000 6 H 2.171136 3.394782 2.172948 1.099487 2.509349 7 C 2.635083 2.170389 2.921198 2.985508 3.266866 8 H 2.643792 2.423457 3.629929 3.279088 2.896939 9 C 2.985503 2.921200 2.170393 2.635082 3.769725 10 H 3.279072 3.629921 2.423464 2.643785 3.892570 11 H 3.396827 3.801554 1.102249 2.172220 4.310787 12 H 2.172221 1.102248 3.801554 3.396827 2.516071 13 C 2.889252 2.519078 1.489763 2.494351 3.983826 14 H 3.838153 3.294691 2.154471 3.395620 4.935359 15 H 3.465706 3.258289 2.118093 2.975356 4.493426 16 C 2.494348 1.489763 2.519078 2.889247 3.471514 17 H 3.395623 2.154472 3.294706 3.838162 4.313548 18 H 2.975337 2.118091 3.258271 3.465679 3.810059 19 O 4.537048 3.707380 3.707368 4.537044 5.410093 20 C 3.781699 2.828688 3.765835 4.181547 4.492024 21 O 4.524284 3.369261 4.835500 5.164041 5.118201 22 C 4.181548 3.765847 2.828684 3.781695 5.089070 23 O 5.164043 4.835517 3.369261 4.524279 6.109932 6 7 8 9 10 6 H 0.000000 7 C 3.769734 0.000000 8 H 3.892595 1.092578 0.000000 9 C 3.266864 1.410109 2.234376 0.000000 10 H 2.896930 2.234376 2.693913 1.092578 0.000000 11 H 2.516070 3.666008 4.407168 2.560186 2.503933 12 H 4.310788 2.560181 2.503918 3.666007 4.407156 13 C 3.471517 3.190125 4.056583 2.833840 3.515048 14 H 4.313546 3.402811 4.423898 2.889189 3.660176 15 H 3.810078 4.277985 5.078326 3.887502 4.438238 16 C 3.983821 2.833841 3.515045 3.190142 4.056593 17 H 4.935369 2.889212 3.660185 3.402857 4.423939 18 H 4.493394 3.887504 4.438234 4.277995 5.078323 19 O 5.410087 2.360354 3.342157 2.360354 3.342160 20 C 5.089072 1.488195 2.248231 2.330078 3.345997 21 O 6.109936 2.503288 2.931733 3.538912 4.533153 22 C 4.492015 2.330077 3.345994 1.488195 2.248231 23 O 5.118186 3.538912 4.533150 2.503288 2.931734 11 12 13 14 15 11 H 0.000000 12 H 4.882652 0.000000 13 C 2.206055 3.506917 0.000000 14 H 2.489052 4.169622 1.124019 0.000000 15 H 2.592813 4.214660 1.126166 1.800444 0.000000 16 C 3.506918 2.206056 1.522080 2.179873 2.170244 17 H 4.169642 2.489047 2.179873 2.291882 2.902400 18 H 4.214643 2.592822 2.170244 2.902417 2.261187 19 O 4.103268 4.103287 3.346091 2.757982 4.388717 20 C 4.455354 2.952896 3.484706 3.326047 4.571435 21 O 5.596164 3.106465 4.337057 4.174033 5.339468 22 C 2.952886 4.455368 2.945079 2.416215 3.967798 23 O 3.106455 5.596183 3.472168 2.693051 4.298365 16 17 18 19 20 16 C 0.000000 17 H 1.124019 0.000000 18 H 1.126166 1.800445 0.000000 19 O 3.346114 2.758042 4.388752 0.000000 20 C 2.945082 2.416241 3.967814 1.409634 0.000000 21 O 3.472159 2.693048 4.298376 2.233959 1.220535 22 C 3.484738 3.326116 4.571468 1.409634 2.279637 23 O 4.337098 4.174112 5.339511 2.233958 3.406719 21 22 23 21 O 0.000000 22 C 3.406719 0.000000 23 O 4.437561 1.220535 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 -2.306634 -0.698355 -0.663511 2 6 0 -1.370648 -1.355493 0.134230 3 6 0 -1.370622 1.355506 0.134262 4 6 0 -2.306621 0.698405 -0.663492 5 1 0 -2.915046 -1.254634 -1.391013 6 1 0 -2.915025 1.254715 -1.390979 7 6 0 0.292068 -0.705050 -1.099825 8 1 0 -0.066133 -1.346947 -1.908149 9 6 0 0.292077 0.705059 -1.099820 10 1 0 -0.066124 1.346966 -1.908136 11 1 0 -1.211777 2.441332 0.030813 12 1 0 -1.211823 -2.441319 0.030755 13 6 0 -0.965825 0.761027 1.438919 14 1 0 0.044971 1.145905 1.744825 15 1 0 -1.692769 1.130588 2.215596 16 6 0 -0.965855 -0.761053 1.438905 17 1 0 0.044919 -1.145977 1.744827 18 1 0 -1.692832 -1.130599 2.215559 19 8 0 2.077221 -0.000011 0.274009 20 6 0 1.425077 -1.139824 -0.238439 21 8 0 1.885933 -2.218790 0.097939 22 6 0 1.425094 1.139813 -0.238435 23 8 0 1.885967 2.218771 0.097944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200810 0.8808603 0.6754160 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 470.5603486792 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Diels Alder\pn\exots_moly.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000002 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198512295E-01 A.U. after 7 cycles NFock= 6 Conv=0.93D-08 -V/T= 0.9989 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 0.000000726 -0.000000488 0.000000484 2 6 -0.000000556 0.000001203 -0.000000803 3 6 -0.000000305 -0.000000952 -0.000000822 4 6 0.000000676 0.000000357 0.000000420 5 1 -0.000000180 0.000000135 0.000000111 6 1 -0.000000196 -0.000000129 0.000000137 7 6 0.000002188 -0.000003637 0.000001906 8 1 0.000000414 -0.000000353 -0.000000102 9 6 0.000002153 0.000003445 0.000002346 10 1 0.000000489 0.000000376 -0.000000104 11 1 0.000000123 0.000000064 0.000000107 12 1 0.000000090 -0.000000058 0.000000170 13 6 0.000000516 0.000000197 0.000000165 14 1 -0.000000255 0.000000297 0.000000361 15 1 -0.000000419 -0.000000218 -0.000000209 16 6 0.000000714 -0.000000266 0.000000171 17 1 -0.000000141 -0.000000264 0.000000098 18 1 -0.000000294 0.000000188 -0.000000110 19 8 0.000000158 0.000000002 -0.000001842 20 6 -0.000002517 0.000001469 -0.000001534 21 8 -0.000000500 0.000000071 0.000000359 22 6 -0.000002352 -0.000001355 -0.000001669 23 8 -0.000000531 -0.000000083 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003637 RMS 0.000001059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003795 RMS 0.000000515 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06426 0.00253 0.00318 0.00841 0.00898 Eigenvalues --- 0.01212 0.01275 0.01291 0.01927 0.01987 Eigenvalues --- 0.02470 0.02539 0.02917 0.03016 0.03117 Eigenvalues --- 0.03507 0.03616 0.03881 0.04092 0.04155 Eigenvalues --- 0.04364 0.04738 0.05144 0.05157 0.05845 Eigenvalues --- 0.06098 0.07186 0.07927 0.08347 0.08516 Eigenvalues --- 0.09411 0.09430 0.10534 0.11694 0.12035 Eigenvalues --- 0.13709 0.14679 0.16262 0.17579 0.29461 Eigenvalues --- 0.31066 0.32226 0.32313 0.33554 0.36216 Eigenvalues --- 0.36246 0.38469 0.39803 0.39958 0.40090 Eigenvalues --- 0.41788 0.43327 0.43753 0.44239 0.44557 Eigenvalues --- 0.47054 0.51300 0.52397 0.56631 0.69080 Eigenvalues --- 0.79711 1.19567 1.20782 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D6 1 0.57074 0.56944 -0.13063 0.12806 -0.12758 D34 R1 R7 D3 D33 1 0.12606 -0.12589 -0.12563 -0.12189 0.12098 RFO step: Lambda0=1.795244509D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.63949 0.00000 0.00000 0.00000 0.00000 2.63949 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10144 0.00000 0.00000 0.00000 0.00000 4.10145 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R7 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R8 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R14 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81228 R15 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R16 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81228 R17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R18 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R20 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R23 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A4 1.61853 0.00000 0.00000 0.00000 0.00000 1.61853 A5 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A6 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A7 1.70264 0.00000 0.00000 -0.00001 -0.00001 1.70263 A8 1.74183 0.00000 0.00000 0.00000 0.00000 1.74183 A9 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A10 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A11 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A12 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A13 1.70264 0.00000 0.00000 -0.00001 -0.00001 1.70263 A14 1.74183 0.00000 0.00000 0.00000 0.00000 1.74183 A15 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A18 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A19 1.56422 0.00000 0.00000 0.00000 0.00000 1.56422 A20 1.87517 0.00000 0.00000 0.00000 0.00000 1.87517 A21 1.73817 0.00000 0.00000 0.00000 0.00000 1.73817 A22 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A23 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A24 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A25 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A26 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A27 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A28 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A29 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A30 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A31 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A32 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A33 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A34 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A35 1.92030 0.00000 0.00000 0.00000 0.00000 1.92030 A36 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A37 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A38 1.92415 0.00000 0.00000 0.00000 0.00000 1.92416 A39 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A40 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A41 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A42 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A43 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A44 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A45 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A46 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A49 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 D1 -1.19642 0.00000 0.00000 0.00000 0.00000 -1.19642 D2 -2.94905 0.00000 0.00000 0.00001 0.00001 -2.94904 D3 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D4 1.77604 0.00000 0.00000 0.00001 0.00001 1.77605 D5 0.02341 0.00000 0.00000 0.00001 0.00001 0.02343 D6 -2.71104 0.00000 0.00000 0.00001 0.00001 -2.71104 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.97312 0.00000 0.00000 0.00001 0.00001 2.97313 D9 -2.97311 0.00000 0.00000 -0.00001 -0.00001 -2.97312 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.19548 0.00000 0.00000 0.00000 0.00000 -1.19548 D12 1.03614 0.00000 0.00000 0.00000 0.00000 1.03614 D13 2.97910 0.00000 0.00000 0.00000 0.00000 2.97910 D14 0.92057 0.00000 0.00000 0.00000 0.00000 0.92057 D15 -3.13100 0.00000 0.00000 0.00000 0.00000 -3.13100 D16 -1.18804 0.00000 0.00000 0.00000 0.00000 -1.18805 D17 2.97994 0.00000 0.00000 0.00000 0.00000 2.97994 D18 -1.07163 0.00000 0.00000 0.00000 0.00000 -1.07163 D19 0.87133 0.00000 0.00000 0.00000 0.00000 0.87133 D20 -0.57386 0.00000 0.00000 0.00000 0.00000 -0.57386 D21 -2.73730 0.00000 0.00000 0.00000 0.00000 -2.73730 D22 1.53274 0.00000 0.00000 0.00000 0.00000 1.53274 D23 1.15179 0.00000 0.00000 0.00000 0.00000 1.15179 D24 -1.01165 0.00000 0.00000 0.00000 0.00000 -1.01165 D25 -3.02480 0.00000 0.00000 0.00000 0.00000 -3.02480 D26 2.95668 0.00000 0.00000 0.00000 0.00000 2.95668 D27 0.79324 0.00000 0.00000 -0.00001 -0.00001 0.79323 D28 -1.21991 0.00000 0.00000 -0.00001 -0.00001 -1.21991 D29 1.19641 0.00000 0.00000 0.00000 0.00000 1.19642 D30 -1.77604 0.00000 0.00000 -0.00001 -0.00001 -1.77605 D31 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D32 -0.02341 0.00000 0.00000 -0.00001 -0.00001 -0.02343 D33 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59967 D34 2.71105 0.00000 0.00000 -0.00001 -0.00001 2.71104 D35 -1.03616 0.00000 0.00000 0.00000 0.00000 -1.03616 D36 1.19546 0.00000 0.00000 0.00000 0.00000 1.19545 D37 -2.97912 0.00000 0.00000 0.00000 0.00000 -2.97912 D38 3.13098 0.00000 0.00000 0.00000 0.00000 3.13098 D39 -0.92059 0.00000 0.00000 0.00000 0.00000 -0.92059 D40 1.18803 0.00000 0.00000 0.00000 0.00000 1.18802 D41 1.07161 0.00000 0.00000 0.00000 0.00000 1.07161 D42 -2.97996 0.00000 0.00000 0.00000 0.00000 -2.97996 D43 -0.87134 0.00000 0.00000 0.00000 0.00000 -0.87135 D44 2.73727 0.00000 0.00000 0.00001 0.00001 2.73728 D45 -1.53277 0.00000 0.00000 0.00001 0.00001 -1.53276 D46 0.57383 0.00000 0.00000 0.00000 0.00000 0.57383 D47 1.01162 0.00000 0.00000 0.00001 0.00001 1.01163 D48 3.02477 0.00000 0.00000 0.00001 0.00001 3.02478 D49 -1.15181 0.00000 0.00000 0.00000 0.00000 -1.15181 D50 -0.79326 0.00000 0.00000 0.00001 0.00001 -0.79325 D51 1.21988 0.00000 0.00000 0.00001 0.00001 1.21989 D52 -2.95670 0.00000 0.00000 0.00001 0.00001 -2.95670 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D54 -1.79214 0.00000 0.00000 0.00000 0.00000 -1.79214 D55 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 D56 1.79216 0.00000 0.00000 0.00000 0.00000 1.79217 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D58 -2.63796 0.00000 0.00000 0.00000 0.00000 -2.63796 D59 -1.85306 0.00000 0.00000 0.00000 0.00000 -1.85305 D60 2.63798 0.00000 0.00000 0.00000 0.00000 2.63798 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D62 -1.93923 0.00000 0.00000 -0.00002 -0.00002 -1.93925 D63 1.20530 0.00000 0.00000 -0.00003 -0.00003 1.20526 D64 2.68160 0.00000 0.00000 -0.00003 -0.00003 2.68158 D65 -0.45706 0.00000 0.00000 -0.00003 -0.00003 -0.45710 D66 0.00995 0.00000 0.00000 -0.00002 -0.00002 0.00992 D67 -3.12872 0.00000 0.00000 -0.00003 -0.00003 -3.12875 D68 1.93921 0.00000 0.00000 0.00002 0.00002 1.93923 D69 -1.20531 0.00000 0.00000 0.00003 0.00003 -1.20528 D70 -0.00995 0.00000 0.00000 0.00002 0.00002 -0.00993 D71 3.12871 0.00000 0.00000 0.00003 0.00003 3.12874 D72 -2.68161 0.00000 0.00000 0.00002 0.00002 -2.68159 D73 0.45705 0.00000 0.00000 0.00003 0.00003 0.45708 D74 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D75 2.16555 0.00000 0.00000 0.00000 0.00000 2.16555 D76 -2.08837 0.00000 0.00000 0.00000 0.00000 -2.08837 D77 -2.16551 0.00000 0.00000 -0.00001 -0.00001 -2.16552 D78 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D79 2.02929 0.00000 0.00000 0.00000 0.00000 2.02928 D80 2.08841 0.00000 0.00000 -0.00001 -0.00001 2.08840 D81 -2.02924 0.00000 0.00000 0.00000 0.00000 -2.02925 D82 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D83 -0.01617 0.00000 0.00000 0.00004 0.00004 -0.01613 D84 3.12311 0.00000 0.00000 0.00004 0.00004 3.12315 D85 0.01617 0.00000 0.00000 -0.00004 -0.00004 0.01614 D86 -3.12311 0.00000 0.00000 -0.00004 -0.00004 -3.12315 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000053 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-1.206567D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1704 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4101 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4882 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R16 R(9,22) 1.4882 -DE/DX = 0.0 ! ! R17 R(13,14) 1.124 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R20 R(16,17) 1.124 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,22) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2205 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1163 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7677 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.395 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.7347 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4822 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6946 -DE/DX = 0.0 ! ! A7 A(7,2,12) 97.554 -DE/DX = 0.0 ! ! A8 A(7,2,16) 99.7998 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.8574 -DE/DX = 0.0 ! ! A10 A(4,3,9) 92.7345 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.4821 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.6949 -DE/DX = 0.0 ! ! A13 A(9,3,11) 97.5541 -DE/DX = 0.0 ! ! A14 A(9,3,13) 99.7995 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.8573 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1164 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.395 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7677 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.6234 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.4391 -DE/DX = 0.0 ! ! A21 A(2,7,20) 99.5896 -DE/DX = 0.0 ! ! A22 A(8,7,9) 125.9806 -DE/DX = 0.0 ! ! A23 A(8,7,20) 120.4102 -DE/DX = 0.0 ! ! A24 A(9,7,20) 106.9862 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.4389 -DE/DX = 0.0 ! ! A26 A(3,9,10) 89.6236 -DE/DX = 0.0 ! ! A27 A(3,9,22) 99.5892 -DE/DX = 0.0 ! ! A28 A(7,9,10) 125.9806 -DE/DX = 0.0 ! ! A29 A(7,9,22) 106.9862 -DE/DX = 0.0 ! ! A30 A(10,9,22) 120.4103 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.2459 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.3152 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5175 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.2853 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.0252 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1566 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5175 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.2459 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.315 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.0252 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1566 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2854 -DE/DX = 0.0 ! ! A43 A(20,19,22) 107.9172 -DE/DX = 0.0 ! ! A44 A(7,20,19) 109.0508 -DE/DX = 0.0 ! ! A45 A(7,20,21) 134.8497 -DE/DX = 0.0 ! ! A46 A(19,20,21) 116.0993 -DE/DX = 0.0 ! ! A47 A(9,22,19) 109.0508 -DE/DX = 0.0 ! ! A48 A(9,22,23) 134.8497 -DE/DX = 0.0 ! ! A49 A(19,22,23) 116.0993 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -68.5496 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -168.9679 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.3591 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 101.7599 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3415 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.3314 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3471 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3468 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.4957 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 59.3665 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 170.6898 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 52.7446 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.3931 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -68.0699 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 170.7381 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.3997 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 49.9236 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.8799 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.8358 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.8194 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 65.9926 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -57.9633 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -173.308 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.4052 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.4493 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.8954 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 68.5495 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -101.7599 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 168.9678 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3416 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.3588 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.3318 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -59.3677 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 68.4946 -DE/DX = 0.0 ! ! D37 D(4,3,9,22) -170.6907 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) 179.392 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -52.7457 -DE/DX = 0.0 ! ! D40 D(11,3,9,22) 68.069 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.3987 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -170.739 -DE/DX = 0.0 ! ! D43 D(13,3,9,22) -49.9243 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.834 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.8213 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.8781 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 57.9618 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 173.3065 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -65.9941 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.4507 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.894 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.4066 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0007 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -102.6822 -DE/DX = 0.0 ! ! D55 D(2,7,9,22) 106.1731 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 102.6834 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0006 -DE/DX = 0.0 ! ! D58 D(8,7,9,22) -151.1441 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -106.1723 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 151.1449 -DE/DX = 0.0 ! ! D61 D(20,7,9,22) 0.0002 -DE/DX = 0.0 ! ! D62 D(2,7,20,19) -111.1095 -DE/DX = 0.0 ! ! D63 D(2,7,20,21) 69.0584 -DE/DX = 0.0 ! ! D64 D(8,7,20,19) 153.6444 -DE/DX = 0.0 ! ! D65 D(8,7,20,21) -26.1877 -DE/DX = 0.0 ! ! D66 D(9,7,20,19) 0.5699 -DE/DX = 0.0 ! ! D67 D(9,7,20,21) -179.2622 -DE/DX = 0.0 ! ! D68 D(3,9,22,19) 111.1088 -DE/DX = 0.0 ! ! D69 D(3,9,22,23) -69.0591 -DE/DX = 0.0 ! ! D70 D(7,9,22,19) -0.5702 -DE/DX = 0.0 ! ! D71 D(7,9,22,23) 179.2619 -DE/DX = 0.0 ! ! D72 D(10,9,22,19) -153.6451 -DE/DX = 0.0 ! ! D73 D(10,9,22,23) 26.187 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0012 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 124.077 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.6547 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -124.0746 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0013 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.2696 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.6572 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2669 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0014 -DE/DX = 0.0 ! ! D83 D(22,19,20,7) -0.9266 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) 178.9409 -DE/DX = 0.0 ! ! D85 D(20,19,22,9) 0.9267 -DE/DX = 0.0 ! ! D86 D(20,19,22,23) -178.9408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333772 -0.698546 -0.651639 2 6 0 -1.400849 -1.355615 0.149738 3 6 0 -1.401062 1.355384 0.149816 4 6 0 -2.333882 0.698214 -0.651597 5 1 0 -2.939290 -1.254867 -1.381521 6 1 0 -2.939491 1.254483 -1.381444 7 6 0 0.266614 -0.705004 -1.077805 8 1 0 -0.088372 -1.346919 -1.887532 9 6 0 0.266498 0.705104 -1.077777 10 1 0 -0.088601 1.346994 -1.887474 11 1 0 -1.241911 2.441226 0.047006 12 1 0 -1.241526 -2.441426 0.046866 13 6 0 -1.001310 0.760918 1.456033 14 1 0 0.008250 1.145881 1.765889 15 1 0 -1.731312 1.130402 2.229873 16 6 0 -1.001205 -0.761162 1.455994 17 1 0 0.008401 -1.146002 1.765853 18 1 0 -1.731176 -1.130785 2.229797 19 8 0 2.046328 0.000168 0.302999 20 6 0 1.396290 -1.139693 -0.212010 21 8 0 1.855925 -2.218624 0.126146 22 6 0 1.396106 1.139944 -0.211968 23 8 0 1.855568 2.218936 0.126226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394378 0.000000 3 C 2.393931 2.710999 0.000000 4 C 1.396760 2.393931 1.394378 0.000000 5 H 1.099487 2.172948 3.394782 2.171136 0.000000 6 H 2.171136 3.394782 2.172948 1.099487 2.509349 7 C 2.635083 2.170389 2.921198 2.985508 3.266866 8 H 2.643792 2.423457 3.629929 3.279088 2.896939 9 C 2.985503 2.921200 2.170393 2.635082 3.769725 10 H 3.279072 3.629921 2.423464 2.643785 3.892570 11 H 3.396827 3.801554 1.102249 2.172220 4.310787 12 H 2.172221 1.102248 3.801554 3.396827 2.516071 13 C 2.889252 2.519078 1.489763 2.494351 3.983826 14 H 3.838153 3.294691 2.154471 3.395620 4.935359 15 H 3.465706 3.258289 2.118093 2.975356 4.493426 16 C 2.494348 1.489763 2.519078 2.889247 3.471514 17 H 3.395623 2.154472 3.294706 3.838162 4.313548 18 H 2.975337 2.118091 3.258271 3.465679 3.810059 19 O 4.537048 3.707380 3.707368 4.537044 5.410093 20 C 3.781699 2.828688 3.765835 4.181547 4.492024 21 O 4.524284 3.369261 4.835500 5.164041 5.118201 22 C 4.181548 3.765847 2.828684 3.781695 5.089070 23 O 5.164043 4.835517 3.369261 4.524279 6.109932 6 7 8 9 10 6 H 0.000000 7 C 3.769734 0.000000 8 H 3.892595 1.092578 0.000000 9 C 3.266864 1.410109 2.234376 0.000000 10 H 2.896930 2.234376 2.693913 1.092578 0.000000 11 H 2.516070 3.666008 4.407168 2.560186 2.503933 12 H 4.310788 2.560181 2.503918 3.666007 4.407156 13 C 3.471517 3.190125 4.056583 2.833840 3.515048 14 H 4.313546 3.402811 4.423898 2.889189 3.660176 15 H 3.810078 4.277985 5.078326 3.887502 4.438238 16 C 3.983821 2.833841 3.515045 3.190142 4.056593 17 H 4.935369 2.889212 3.660185 3.402857 4.423939 18 H 4.493394 3.887504 4.438234 4.277995 5.078323 19 O 5.410087 2.360354 3.342157 2.360354 3.342160 20 C 5.089072 1.488195 2.248231 2.330078 3.345997 21 O 6.109936 2.503288 2.931733 3.538912 4.533153 22 C 4.492015 2.330077 3.345994 1.488195 2.248231 23 O 5.118186 3.538912 4.533150 2.503288 2.931734 11 12 13 14 15 11 H 0.000000 12 H 4.882652 0.000000 13 C 2.206055 3.506917 0.000000 14 H 2.489052 4.169622 1.124019 0.000000 15 H 2.592813 4.214660 1.126166 1.800444 0.000000 16 C 3.506918 2.206056 1.522080 2.179873 2.170244 17 H 4.169642 2.489047 2.179873 2.291882 2.902400 18 H 4.214643 2.592822 2.170244 2.902417 2.261187 19 O 4.103268 4.103287 3.346091 2.757982 4.388717 20 C 4.455354 2.952896 3.484706 3.326047 4.571435 21 O 5.596164 3.106465 4.337057 4.174033 5.339468 22 C 2.952886 4.455368 2.945079 2.416215 3.967798 23 O 3.106455 5.596183 3.472168 2.693051 4.298365 16 17 18 19 20 16 C 0.000000 17 H 1.124019 0.000000 18 H 1.126166 1.800445 0.000000 19 O 3.346114 2.758042 4.388752 0.000000 20 C 2.945082 2.416241 3.967814 1.409634 0.000000 21 O 3.472159 2.693048 4.298376 2.233959 1.220535 22 C 3.484738 3.326116 4.571468 1.409634 2.279637 23 O 4.337098 4.174112 5.339511 2.233958 3.406719 21 22 23 21 O 0.000000 22 C 3.406719 0.000000 23 O 4.437561 1.220535 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 -2.306634 -0.698355 -0.663511 2 6 0 -1.370648 -1.355493 0.134230 3 6 0 -1.370622 1.355506 0.134262 4 6 0 -2.306621 0.698405 -0.663492 5 1 0 -2.915046 -1.254634 -1.391013 6 1 0 -2.915025 1.254715 -1.390979 7 6 0 0.292068 -0.705050 -1.099825 8 1 0 -0.066133 -1.346947 -1.908149 9 6 0 0.292077 0.705059 -1.099820 10 1 0 -0.066124 1.346966 -1.908136 11 1 0 -1.211777 2.441332 0.030813 12 1 0 -1.211823 -2.441319 0.030755 13 6 0 -0.965825 0.761027 1.438919 14 1 0 0.044971 1.145905 1.744825 15 1 0 -1.692769 1.130588 2.215596 16 6 0 -0.965855 -0.761053 1.438905 17 1 0 0.044919 -1.145977 1.744827 18 1 0 -1.692832 -1.130599 2.215559 19 8 0 2.077221 -0.000011 0.274009 20 6 0 1.425077 -1.139824 -0.238439 21 8 0 1.885933 -2.218790 0.097939 22 6 0 1.425094 1.139813 -0.238435 23 8 0 1.885967 2.218771 0.097944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200810 0.8808603 0.6754160 ********************************************************************** 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 -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 1 1 C 1S 0.13697 0.34564 0.00926 0.04427 -0.05554 2 1PX 0.03832 0.06829 0.00477 0.00450 0.01090 3 1PY 0.02056 0.05537 -0.00571 0.00646 -0.01006 4 1PZ 0.02402 0.05969 0.00219 0.00924 -0.03138 5 2 C 1S 0.15883 0.32831 0.02937 0.04130 -0.06108 6 1PX 0.00919 -0.03552 0.00917 -0.00893 0.03842 7 1PY 0.04355 0.09159 -0.00106 0.00709 -0.01828 8 1PZ -0.00189 0.00635 -0.00085 0.00639 -0.06216 9 3 C 1S 0.15883 0.32831 -0.02937 0.04130 -0.06108 10 1PX 0.00919 -0.03552 -0.00917 -0.00893 0.03842 11 1PY -0.04355 -0.09159 -0.00105 -0.00709 0.01828 12 1PZ -0.00189 0.00635 0.00086 0.00639 -0.06216 13 4 C 1S 0.13697 0.34564 -0.00926 0.04427 -0.05554 14 1PX 0.03832 0.06828 -0.00477 0.00450 0.01090 15 1PY -0.02056 -0.05537 -0.00571 -0.00646 0.01006 16 1PZ 0.02402 0.05969 -0.00219 0.00924 -0.03138 17 5 H 1S 0.03400 0.08966 0.00314 0.01203 -0.01242 18 6 H 1S 0.03400 0.08966 -0.00314 0.01203 -0.01242 19 7 C 1S 0.27311 0.05625 0.06788 -0.09398 0.48717 20 1PX 0.05309 -0.06864 0.03168 -0.02323 0.03965 21 1PY 0.05240 0.01356 -0.04504 -0.05796 0.11730 22 1PZ 0.06038 0.00236 0.02502 -0.00878 -0.00356 23 8 H 1S 0.07163 0.03081 0.02593 -0.01434 0.15379 24 9 C 1S 0.27311 0.05625 -0.06789 -0.09398 0.48717 25 1PX 0.05309 -0.06864 -0.03168 -0.02323 0.03964 26 1PY -0.05240 -0.01356 -0.04504 0.05796 -0.11730 27 1PZ 0.06038 0.00236 -0.02502 -0.00878 -0.00357 28 10 H 1S 0.07163 0.03081 -0.02593 -0.01434 0.15379 29 11 H 1S 0.04655 0.08599 -0.01501 0.01391 -0.00850 30 12 H 1S 0.04655 0.08599 0.01501 0.01391 -0.00850 31 13 C 1S 0.14552 0.29656 -0.01737 0.04393 -0.18411 32 1PX 0.00085 -0.03294 -0.00404 -0.00629 0.02035 33 1PY -0.01974 -0.04303 -0.00901 -0.00424 0.03334 34 1PZ -0.03934 -0.07026 0.00614 -0.00608 -0.00337 35 14 H 1S 0.05889 0.07906 -0.01736 0.01416 -0.05512 36 15 H 1S 0.04081 0.09350 -0.00488 0.01565 -0.07087 37 16 C 1S 0.14552 0.29657 0.01737 0.04393 -0.18411 38 1PX 0.00085 -0.03294 0.00404 -0.00629 0.02034 39 1PY 0.01974 0.04303 -0.00901 0.00424 -0.03334 40 1PZ -0.03934 -0.07026 -0.00614 -0.00608 -0.00337 41 17 H 1S 0.05888 0.07906 0.01736 0.01416 -0.05512 42 18 H 1S 0.04081 0.09350 0.00488 0.01565 -0.07087 43 19 O 1S 0.48283 -0.29352 0.00000 -0.46089 -0.46406 44 1PX -0.11874 0.04257 0.00000 0.08632 -0.01291 45 1PY 0.00000 0.00000 -0.12222 0.00000 0.00000 46 1PZ -0.08891 0.04144 0.00000 0.06764 -0.01592 47 20 C 1S 0.37144 -0.16134 0.33439 0.05818 0.08511 48 1PX 0.02022 -0.07448 0.07370 0.03924 -0.16340 49 1PY 0.06833 0.00106 -0.17588 -0.29554 -0.00664 50 1PZ 0.02465 -0.03761 0.05563 0.02951 -0.13812 51 21 O 1S 0.22133 -0.18462 0.54544 0.50952 -0.06029 52 1PX -0.03587 0.01475 -0.06994 -0.05917 -0.02654 53 1PY 0.09493 -0.06419 0.15915 0.09967 -0.01851 54 1PZ -0.02352 0.01542 -0.05009 -0.04227 -0.02491 55 22 C 1S 0.37144 -0.16134 -0.33438 0.05818 0.08511 56 1PX 0.02022 -0.07448 -0.07370 0.03924 -0.16340 57 1PY -0.06833 -0.00106 -0.17588 0.29554 0.00664 58 1PZ 0.02465 -0.03761 -0.05563 0.02951 -0.13812 59 23 O 1S 0.22133 -0.18463 -0.54544 0.50952 -0.06029 60 1PX -0.03587 0.01475 0.06994 -0.05917 -0.02654 61 1PY -0.09493 0.06419 0.15914 -0.09967 0.01851 62 1PZ -0.02352 0.01542 0.05009 -0.04227 -0.02491 6 7 8 9 10 O O O O O Eigenvalues -- -1.19013 -1.18108 -0.97164 -0.89235 -0.86947 1 1 C 1S 0.42658 0.24613 -0.07555 -0.29951 -0.21356 2 1PX -0.00276 0.07649 -0.00466 -0.02636 0.16769 3 1PY 0.09926 -0.14728 0.04463 0.17322 -0.22323 4 1PZ -0.02614 0.06420 -0.02303 0.01144 0.13325 5 2 C 1S 0.02151 0.48297 -0.08469 -0.03547 0.39326 6 1PX -0.11635 -0.02882 0.06297 0.15134 0.02177 7 1PY 0.01737 0.00500 -0.00398 -0.00421 -0.10851 8 1PZ -0.16418 0.00802 -0.02512 0.26030 -0.01715 9 3 C 1S 0.02151 -0.48297 0.08469 0.03546 0.39326 10 1PX -0.11635 0.02882 -0.06297 -0.15134 0.02177 11 1PY -0.01736 0.00500 -0.00398 -0.00420 0.10851 12 1PZ -0.16418 -0.00802 0.02512 -0.26030 -0.01715 13 4 C 1S 0.42658 -0.24613 0.07555 0.29951 -0.21355 14 1PX -0.00276 -0.07650 0.00466 0.02636 0.16770 15 1PY -0.09926 -0.14728 0.04463 0.17321 0.22322 16 1PZ -0.02614 -0.06420 0.02303 -0.01143 0.13326 17 5 H 1S 0.15062 0.09046 -0.03213 -0.16577 -0.12566 18 6 H 1S 0.15062 -0.09046 0.03213 0.16577 -0.12566 19 7 C 1S -0.06305 0.10677 0.32418 -0.06517 -0.00559 20 1PX -0.03008 -0.02439 0.09616 0.01929 -0.08779 21 1PY -0.01494 -0.05912 -0.16922 0.03751 -0.03621 22 1PZ -0.02240 0.02560 0.04772 0.02035 0.00680 23 8 H 1S -0.00318 0.05878 0.14623 -0.05728 0.02579 24 9 C 1S -0.06305 -0.10677 -0.32418 0.06517 -0.00559 25 1PX -0.03008 0.02439 -0.09616 -0.01928 -0.08779 26 1PY 0.01494 -0.05912 -0.16922 0.03751 0.03621 27 1PZ -0.02240 -0.02560 -0.04772 -0.02035 0.00680 28 10 H 1S -0.00318 -0.05878 -0.14623 0.05728 0.02579 29 11 H 1S -0.00030 -0.18257 0.02195 0.01377 0.22346 30 12 H 1S -0.00030 0.18257 -0.02195 -0.01378 0.22346 31 13 C 1S -0.41531 -0.24677 0.05588 -0.37845 -0.17219 32 1PX -0.02438 0.02881 -0.02449 -0.01384 -0.04442 33 1PY 0.07958 -0.12407 0.02775 -0.17815 0.15657 34 1PZ -0.02797 0.08478 -0.00864 -0.01158 -0.17744 35 14 H 1S -0.15776 -0.09052 0.00599 -0.19074 -0.08907 36 15 H 1S -0.14609 -0.09323 0.03097 -0.17954 -0.09280 37 16 C 1S -0.41530 0.24678 -0.05588 0.37845 -0.17219 38 1PX -0.02438 -0.02881 0.02449 0.01383 -0.04442 39 1PY -0.07958 -0.12406 0.02775 -0.17815 -0.15657 40 1PZ -0.02797 -0.08478 0.00864 0.01158 -0.17744 41 17 H 1S -0.15776 0.09052 -0.00599 0.19074 -0.08907 42 18 H 1S -0.14609 0.09323 -0.03097 0.17954 -0.09280 43 19 O 1S 0.11741 0.00000 0.00000 0.00000 0.08629 44 1PX 0.01336 0.00000 0.00000 0.00000 0.04391 45 1PY 0.00000 -0.00519 -0.25583 -0.06211 0.00000 46 1PZ -0.00344 0.00000 0.00000 0.00000 0.04036 47 20 C 1S -0.02015 0.03624 0.37413 0.02216 -0.06233 48 1PX 0.05002 -0.05221 -0.09597 0.01764 0.00991 49 1PY -0.00343 0.02188 0.11167 0.01952 -0.02101 50 1PZ 0.01778 -0.01861 -0.07701 0.04024 0.02790 51 21 O 1S 0.03390 -0.07897 -0.30166 -0.02812 0.02533 52 1PX 0.01027 -0.01048 -0.05658 -0.00145 0.00472 53 1PY 0.00549 -0.00665 0.09873 0.02099 -0.01803 54 1PZ -0.00044 0.00003 -0.04469 0.01647 0.01186 55 22 C 1S -0.02015 -0.03624 -0.37413 -0.02216 -0.06233 56 1PX 0.05002 0.05222 0.09597 -0.01764 0.00991 57 1PY 0.00343 0.02188 0.11167 0.01952 0.02101 58 1PZ 0.01778 0.01861 0.07701 -0.04024 0.02791 59 23 O 1S 0.03390 0.07897 0.30166 0.02812 0.02532 60 1PX 0.01027 0.01048 0.05658 0.00145 0.00472 61 1PY -0.00549 -0.00665 0.09873 0.02099 0.01802 62 1PZ -0.00044 -0.00003 0.04469 -0.01647 0.01186 11 12 13 14 15 O O O O O Eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 1 1 C 1S -0.10228 0.01912 -0.01770 -0.03330 -0.01492 2 1PX 0.00789 -0.02118 0.09285 0.14152 0.12366 3 1PY 0.05877 -0.02624 0.09853 0.10548 0.15107 4 1PZ -0.01250 0.03324 0.16478 0.20085 0.02648 5 2 C 1S -0.02374 0.07061 0.00702 -0.01986 -0.03487 6 1PX 0.08530 -0.02139 -0.04465 -0.08614 0.11273 7 1PY -0.01224 -0.03846 0.18855 0.22575 0.16967 8 1PZ 0.01107 0.02190 0.05269 0.03302 -0.03787 9 3 C 1S 0.02373 0.07061 0.00703 -0.01985 -0.03490 10 1PX -0.08530 -0.02138 -0.04465 -0.08614 0.11272 11 1PY -0.01224 0.03846 -0.18855 -0.22574 -0.16968 12 1PZ -0.01107 0.02190 0.05268 0.03302 -0.03787 13 4 C 1S 0.10228 0.01912 -0.01771 -0.03331 -0.01490 14 1PX -0.00789 -0.02118 0.09285 0.14152 0.12365 15 1PY 0.05877 0.02624 -0.09854 -0.10549 -0.15106 16 1PZ 0.01250 0.03324 0.16478 0.20085 0.02646 17 5 H 1S -0.05690 0.00927 -0.14428 -0.18816 -0.11488 18 6 H 1S 0.05690 0.00927 -0.14428 -0.18817 -0.11485 19 7 C 1S 0.26793 -0.20588 -0.04218 0.01657 0.01481 20 1PX -0.00512 0.21009 0.08811 -0.00079 -0.16339 21 1PY -0.15527 -0.15960 0.18383 -0.03878 -0.00045 22 1PZ -0.03294 0.21432 0.15867 -0.13065 0.11006 23 8 H 1S 0.17784 -0.16345 -0.18822 0.07515 -0.01076 24 9 C 1S -0.26793 -0.20588 -0.04218 0.01656 0.01482 25 1PX 0.00512 0.21009 0.08811 -0.00079 -0.16339 26 1PY -0.15527 0.15960 -0.18383 0.03878 0.00045 27 1PZ 0.03294 0.21432 0.15867 -0.13065 0.11006 28 10 H 1S -0.17784 -0.16345 -0.18822 0.07515 -0.01076 29 11 H 1S -0.00842 0.04933 -0.12828 -0.16425 -0.11150 30 12 H 1S 0.00842 0.04933 -0.12828 -0.16426 -0.11147 31 13 C 1S -0.01835 -0.04346 -0.02617 0.00197 -0.02452 32 1PX -0.01267 0.00171 -0.07401 -0.17755 0.16075 33 1PY -0.00935 0.04863 -0.06255 -0.11574 -0.07211 34 1PZ 0.00200 -0.03928 -0.13210 -0.08095 -0.13772 35 14 H 1S -0.00995 -0.00362 -0.09484 -0.16063 0.06427 36 15 H 1S -0.00379 -0.02461 -0.05604 0.01100 -0.16348 37 16 C 1S 0.01835 -0.04346 -0.02616 0.00198 -0.02453 38 1PX 0.01267 0.00171 -0.07401 -0.17754 0.16075 39 1PY -0.00935 -0.04863 0.06255 0.11575 0.07211 40 1PZ -0.00200 -0.03928 -0.13209 -0.08094 -0.13773 41 17 H 1S 0.00995 -0.00362 -0.09484 -0.16062 0.06425 42 18 H 1S 0.00379 -0.02461 -0.05604 0.01101 -0.16349 43 19 O 1S 0.00000 -0.29166 -0.13764 0.04875 0.05293 44 1PX 0.00000 -0.20660 -0.23707 0.27221 -0.11917 45 1PY 0.51821 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 -0.14988 -0.16934 -0.11682 0.39564 47 20 C 1S -0.15366 0.34324 -0.05025 0.05795 0.01474 48 1PX -0.25264 -0.07864 -0.04707 0.17129 -0.14453 49 1PY -0.14919 0.01658 0.23905 -0.14319 -0.11753 50 1PZ -0.19941 -0.04280 -0.01545 -0.12679 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8 1PZ 0.93244 9 3 C 1S 1.24748 10 1PX 0.90297 11 1PY 0.99782 12 1PZ 0.93244 13 4 C 1S 1.22226 14 1PX 0.96450 15 1PY 0.94531 16 1PZ 1.01690 17 5 H 1S 0.85992 18 6 H 1S 0.85992 19 7 C 1S 1.24874 20 1PX 0.97889 21 1PY 0.95408 22 1PZ 1.02347 23 8 H 1S 0.82938 24 9 C 1S 1.24874 25 1PX 0.97889 26 1PY 0.95408 27 1PZ 1.02347 28 10 H 1S 0.82938 29 11 H 1S 0.86189 30 12 H 1S 0.86189 31 13 C 1S 1.21365 32 1PX 1.03863 33 1PY 0.94818 34 1PZ 0.95105 35 14 H 1S 0.89251 36 15 H 1S 0.89710 37 16 C 1S 1.21365 38 1PX 1.03863 39 1PY 0.94818 40 1PZ 0.95105 41 17 H 1S 0.89250 42 18 H 1S 0.89710 43 19 O 1S 1.88356 44 1PX 1.53773 45 1PY 1.19062 46 1PZ 1.65262 47 20 C 1S 1.23800 48 1PX 0.81535 49 1PY 0.83821 50 1PZ 0.78573 51 21 O 1S 1.91063 52 1PX 1.58633 53 1PY 1.25760 54 1PZ 1.50870 55 22 C 1S 1.23800 56 1PX 0.81535 57 1PY 0.83821 58 1PZ 0.78573 59 23 O 1S 1.91063 60 1PX 1.58632 61 1PY 1.25761 62 1PZ 1.50869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080714 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080714 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148966 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859924 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 C 4.205187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829379 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205188 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829378 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861887 13 C 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892505 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897100 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151513 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892505 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897100 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 6.264536 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677298 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263257 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677298 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263257 Mulliken charges: 1 1 C -0.148966 2 C -0.080714 3 C -0.080714 4 C -0.148966 5 H 0.140076 6 H 0.140076 7 C -0.205187 8 H 0.170621 9 C -0.205188 10 H 0.170622 11 H 0.138113 12 H 0.138113 13 C -0.151514 14 H 0.107495 15 H 0.102900 16 C -0.151513 17 H 0.107495 18 H 0.102900 19 O -0.264536 20 C 0.322702 21 O -0.263257 22 C 0.322702 23 O -0.263257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008890 2 C 0.057398 3 C 0.057398 4 C -0.008889 7 C -0.034566 9 C -0.034567 13 C 0.058881 16 C 0.058881 19 O -0.264536 20 C 0.322702 21 O -0.263257 22 C 0.322702 23 O -0.263257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705603486792D+02 E-N=-8.432721722624D+02 KE=-4.715047918129D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555558 -1.376122 2 O -1.456666 -1.327810 3 O -1.444572 -1.217898 4 O -1.369115 -1.145830 5 O -1.232383 -1.113425 6 O -1.190125 -1.112241 7 O -1.181082 -1.101751 8 O -0.971645 -0.881519 9 O -0.892349 -0.842380 10 O -0.869470 -0.816808 11 O -0.832270 -0.754368 12 O -0.810288 -0.749301 13 O -0.679675 -0.639164 14 O -0.664244 -0.629679 15 O -0.654385 -0.615134 16 O -0.646804 -0.643077 17 O -0.632040 -0.595786 18 O -0.590502 -0.525192 19 O -0.583287 -0.553997 20 O -0.570264 -0.509091 21 O -0.555322 -0.523293 22 O -0.548267 -0.514525 23 O -0.542760 -0.508643 24 O -0.529829 -0.514934 25 O -0.523252 -0.511967 26 O -0.480191 -0.473184 27 O -0.469641 -0.493683 28 O -0.455371 -0.453520 29 O -0.455303 -0.425556 30 O -0.445454 -0.442838 31 O -0.432451 -0.396186 32 O -0.425437 -0.394447 33 O -0.366693 -0.382894 34 O -0.342746 -0.388998 35 V -0.040451 -0.296902 36 V -0.020121 -0.296946 37 V 0.033847 -0.254346 38 V 0.052596 -0.227817 39 V 0.063099 -0.248697 40 V 0.067019 -0.244164 41 V 0.093146 -0.254175 42 V 0.106062 -0.202543 43 V 0.115639 -0.250960 44 V 0.118897 -0.254754 45 V 0.123463 -0.291255 46 V 0.127542 -0.301553 47 V 0.132486 -0.283546 48 V 0.138318 -0.200428 49 V 0.143073 -0.212378 50 V 0.146726 -0.270027 51 V 0.147400 -0.259348 52 V 0.154500 -0.248411 53 V 0.155345 -0.274840 54 V 0.157695 -0.249801 55 V 0.158961 -0.262718 56 V 0.163875 -0.209443 57 V 0.175670 -0.215838 58 V 0.181712 -0.167723 59 V 0.190906 -0.185497 60 V 0.195319 -0.111871 61 V 0.226270 -0.079685 62 V 0.229791 -0.088318 Total kinetic energy from orbitals=-4.715047918129D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RAM1|ZDO|C10H10O3|JP1713|28-Jan-201 6|0||# opt=(calcfc,tight,ts,noeigen) am1 geom=connectivity integral=gr id=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.333771591 9,-0.6985456062,-0.6516394364|C,-1.4008492917,-1.3556151169,0.14973831 51|C,-1.40106215,1.3553839016,0.1498163921|C,-2.3338824664,0.698214170 2,-0.651597191|H,-2.9392904306,-1.2548665008,-1.3815205292|H,-2.939491 1448,1.2544827689,-1.3814437077|C,0.2666138633,-0.7050043502,-1.077805 0796|H,-0.0883721196,-1.3469187638,-1.8875321312|C,0.2664984662,0.7051 042854,-1.0777769276|H,-0.0886006049,1.3469938489,-1.8874737979|H,-1.2 419106639,2.4412258307,0.0470063606|H,-1.2415255912,-2.4414257815,0.04 68656368|C,-1.0013096299,0.7609183602,1.4560333149|H,0.0082503573,1.14 58805332,1.7658894335|H,-1.7313124862,1.1304017645,2.2298727142|C,-1.0 012051729,-0.7611620268,1.4559941697|H,0.0084005221,-1.146001663,1.765 8529847|H,-1.7311760026,-1.1307852535,2.2297971865|O,2.0463281341,0.00 01681308,0.3029989776|C,1.3962904255,-1.1396933908,-0.2120096372|O,1.8 559249209,-2.2186243847,0.1261458171|C,1.3961060487,1.1399437115,-0.21 19675827|O,1.8555676686,2.2189363424,0.1262262477||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0504199|RMSD=9.307e-009|RMSF=1.059e-006|Dipole=- 2.0714024,-0.000158,-0.7078854|PG=C01 [X(C10H10O3)]||@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 15:49:04 2016.