Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1044. 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 14-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=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=1,25=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=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=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -8.58551 0.65358 -3.43351 C -9.89067 0.07855 -3.54248 O -10.12939 -1.12531 -3.54917 C -8.61368 2.05146 -3.47249 O -7.55414 2.70205 -3.36661 C -10.07527 2.58829 -3.71081 H -10.34031 3.41348 -4.34165 C -11.04381 1.19475 -3.69033 H -11.81207 1.13981 -4.42208 C -11.14141 1.16518 -1.0121 H -11.17816 0.80361 -0.00572 H -10.67172 0.43434 -1.63674 C -10.30964 2.28472 -1.00736 H -9.4713 2.04906 -1.62909 H -9.97898 2.41929 0.00133 C -10.69669 3.38807 -1.75782 H -10.14205 4.36198 -1.49486 C -12.21905 1.26443 -1.83185 H -13.08042 0.40789 -1.5094 C -12.95019 2.51208 -1.87936 H -14.01554 2.57076 -1.95988 C -12.11801 3.63184 -1.8756 H -12.5577 4.60393 -1.95693 Add virtual bond connecting atoms H12 and C2 Dist= 3.95D+00. Add virtual bond connecting atoms H14 and C4 Dist= 3.84D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4304 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3987 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.2273 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.6117 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.0901 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.2478 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.5752 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.0331 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.072 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.6972 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0624 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.07 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.3947 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.3576 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.07 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.3894 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1512 calculate D2E/DX2 analytically ! ! R20 R(16,22) 1.4469 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.2568 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.4469 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.07 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3951 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.413 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 124.9052 calculate D2E/DX2 analytically ! ! A3 A(1,2,8) 112.422 calculate D2E/DX2 analytically ! ! A4 A(1,2,12) 101.7175 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 122.6609 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 95.6967 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 72.445 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.1061 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 111.3151 calculate D2E/DX2 analytically ! ! A10 A(1,4,14) 88.9712 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 128.537 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 106.3706 calculate D2E/DX2 analytically ! ! A13 A(6,4,14) 75.2963 calculate D2E/DX2 analytically ! ! A14 A(4,6,7) 125.5059 calculate D2E/DX2 analytically ! ! A15 A(4,6,8) 104.3515 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 119.872 calculate D2E/DX2 analytically ! ! A17 A(2,8,6) 99.2911 calculate D2E/DX2 analytically ! ! A18 A(2,8,9) 123.0089 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 116.5404 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 109.4712 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 106.7699 calculate D2E/DX2 analytically ! ! A22 A(11,10,18) 124.4268 calculate D2E/DX2 analytically ! ! A23 A(12,10,13) 106.7663 calculate D2E/DX2 analytically ! ! A24 A(12,10,18) 92.63 calculate D2E/DX2 analytically ! ! A25 A(13,10,18) 114.6297 calculate D2E/DX2 analytically ! ! A26 A(2,12,10) 144.3492 calculate D2E/DX2 analytically ! ! A27 A(10,13,14) 106.7679 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 106.766 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 118.0004 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 109.4712 calculate D2E/DX2 analytically ! ! A31 A(14,13,16) 94.5488 calculate D2E/DX2 analytically ! ! A32 A(15,13,16) 119.6961 calculate D2E/DX2 analytically ! ! A33 A(4,14,13) 148.9888 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 114.4713 calculate D2E/DX2 analytically ! ! A35 A(13,16,22) 116.835 calculate D2E/DX2 analytically ! ! A36 A(17,16,22) 110.4466 calculate D2E/DX2 analytically ! ! A37 A(10,18,19) 109.8325 calculate D2E/DX2 analytically ! ! A38 A(10,18,20) 118.9454 calculate D2E/DX2 analytically ! ! A39 A(19,18,20) 104.4645 calculate D2E/DX2 analytically ! ! A40 A(18,20,21) 123.5651 calculate D2E/DX2 analytically ! ! A41 A(18,20,22) 112.9917 calculate D2E/DX2 analytically ! ! A42 A(21,20,22) 123.3727 calculate D2E/DX2 analytically ! ! A43 A(16,22,20) 116.8041 calculate D2E/DX2 analytically ! ! A44 A(16,22,23) 124.2582 calculate D2E/DX2 analytically ! ! A45 A(20,22,23) 118.9377 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 179.1332 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 0.3596 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -75.3018 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 178.8273 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -3.3291 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,14) 70.4399 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,6) 2.4046 calculate D2E/DX2 analytically ! ! D8 D(1,2,8,9) 132.66 calculate D2E/DX2 analytically ! ! D9 D(3,2,8,6) -176.4007 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,9) -46.1453 calculate D2E/DX2 analytically ! ! D11 D(12,2,8,6) 98.1376 calculate D2E/DX2 analytically ! ! D12 D(12,2,8,9) -131.607 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,10) 81.5819 calculate D2E/DX2 analytically ! ! D14 D(3,2,12,10) -150.9738 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,10) -28.4752 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -139.841 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 4.6552 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 37.7739 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -177.7299 calculate D2E/DX2 analytically ! ! D20 D(14,4,6,7) 137.1848 calculate D2E/DX2 analytically ! ! D21 D(14,4,6,8) -78.319 calculate D2E/DX2 analytically ! ! D22 D(1,4,14,13) -117.1522 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,13) 121.676 calculate D2E/DX2 analytically ! ! D24 D(6,4,14,13) -4.7828 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,2) -3.9439 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,9) -138.2702 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,2) 143.0175 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,9) 8.6912 calculate D2E/DX2 analytically ! ! D29 D(11,10,12,2) -170.5441 calculate D2E/DX2 analytically ! ! D30 D(13,10,12,2) -55.3216 calculate D2E/DX2 analytically ! ! D31 D(18,10,12,2) 61.3934 calculate D2E/DX2 analytically ! ! D32 D(11,10,13,14) 116.9692 calculate D2E/DX2 analytically ! ! D33 D(11,10,13,15) -0.0549 calculate D2E/DX2 analytically ! ! D34 D(11,10,13,16) -138.3152 calculate D2E/DX2 analytically ! ! D35 D(12,10,13,14) -0.0561 calculate D2E/DX2 analytically ! ! D36 D(12,10,13,15) -117.0802 calculate D2E/DX2 analytically ! ! D37 D(12,10,13,16) 104.6595 calculate D2E/DX2 analytically ! ! D38 D(18,10,13,14) -101.0581 calculate D2E/DX2 analytically ! ! D39 D(18,10,13,15) 141.9178 calculate D2E/DX2 analytically ! ! D40 D(18,10,13,16) 3.6575 calculate D2E/DX2 analytically ! ! D41 D(11,10,18,19) -27.7072 calculate D2E/DX2 analytically ! ! D42 D(11,10,18,20) 92.4851 calculate D2E/DX2 analytically ! ! D43 D(12,10,18,19) 88.1433 calculate D2E/DX2 analytically ! ! D44 D(12,10,18,20) -151.6645 calculate D2E/DX2 analytically ! ! D45 D(13,10,18,19) -162.0569 calculate D2E/DX2 analytically ! ! D46 D(13,10,18,20) -41.8647 calculate D2E/DX2 analytically ! ! D47 D(10,13,14,4) 90.2517 calculate D2E/DX2 analytically ! ! D48 D(15,13,14,4) -154.5296 calculate D2E/DX2 analytically ! ! D49 D(16,13,14,4) -30.8024 calculate D2E/DX2 analytically ! ! D50 D(10,13,16,17) 164.054 calculate D2E/DX2 analytically ! ! D51 D(10,13,16,22) 32.7251 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,17) -84.2256 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,22) 144.4454 calculate D2E/DX2 analytically ! ! D54 D(15,13,16,17) 31.262 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,22) -100.067 calculate D2E/DX2 analytically ! ! D56 D(13,16,22,20) -32.2819 calculate D2E/DX2 analytically ! ! D57 D(13,16,22,23) 147.626 calculate D2E/DX2 analytically ! ! D58 D(17,16,22,20) -165.4433 calculate D2E/DX2 analytically ! ! D59 D(17,16,22,23) 14.4645 calculate D2E/DX2 analytically ! ! D60 D(10,18,20,21) -141.6935 calculate D2E/DX2 analytically ! ! D61 D(10,18,20,22) 41.2712 calculate D2E/DX2 analytically ! ! D62 D(19,18,20,21) -18.8013 calculate D2E/DX2 analytically ! ! D63 D(19,18,20,22) 164.1634 calculate D2E/DX2 analytically ! ! D64 D(18,20,22,16) -3.0451 calculate D2E/DX2 analytically ! ! D65 D(18,20,22,23) 177.0419 calculate D2E/DX2 analytically ! ! D66 D(21,20,22,16) 179.913 calculate D2E/DX2 analytically ! ! D67 D(21,20,22,23) 0.0 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 8 0 -8.585513 0.653580 -3.433513 2 6 0 -9.890669 0.078552 -3.542478 3 8 0 -10.129385 -1.125307 -3.549173 4 6 0 -8.613676 2.051464 -3.472492 5 8 0 -7.554143 2.702048 -3.366607 6 6 0 -10.075268 2.588288 -3.710814 7 1 0 -10.340306 3.413478 -4.341651 8 6 0 -11.043814 1.194751 -3.690333 9 1 0 -11.812074 1.139807 -4.422080 10 6 0 -11.141413 1.165180 -1.012104 11 1 0 -11.178165 0.803610 -0.005716 12 1 0 -10.671723 0.434340 -1.636735 13 6 0 -10.309645 2.284716 -1.007358 14 1 0 -9.471301 2.049062 -1.629087 15 1 0 -9.978980 2.419291 0.001330 16 6 0 -10.696689 3.388068 -1.757820 17 1 0 -10.142053 4.361982 -1.494857 18 6 0 -12.219054 1.264435 -1.831851 19 1 0 -13.080423 0.407886 -1.509396 20 6 0 -12.950187 2.512080 -1.879361 21 1 0 -14.015539 2.570758 -1.959877 22 6 0 -12.118006 3.631844 -1.875605 23 1 0 -12.557697 4.603934 -1.956927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430371 0.000000 3 O 2.358253 1.227317 0.000000 4 C 1.398711 2.351167 3.520671 0.000000 5 O 2.294433 3.517530 4.616693 1.247831 0.000000 6 C 2.457511 2.522140 3.717505 1.575192 2.547056 7 H 3.394267 3.458697 4.612275 2.364692 3.036370 8 C 2.530230 1.611677 2.497754 2.585920 3.815042 9 H 3.409454 2.364690 2.953667 3.458697 4.656672 10 C 3.557749 3.024552 3.564723 3.637095 4.557867 11 H 4.300481 3.833020 4.168543 4.489129 5.294638 12 H 2.762019 2.090093 2.526667 3.196975 4.225431 13 C 3.394033 3.386670 4.256945 3.001267 3.651440 14 H 2.447027 2.778460 3.767814 2.033143 2.668495 15 H 4.105804 4.247992 5.019250 3.750572 4.159662 16 C 3.839588 3.845461 4.888900 3.010907 3.596445 17 H 4.464689 4.754337 5.859242 3.403744 3.599459 18 C 4.017597 3.123130 3.609263 4.038548 5.116992 19 H 4.895590 3.796896 3.901282 5.148487 6.265157 20 C 4.991973 4.248373 4.896508 4.642797 5.600472 21 H 5.944102 5.072501 5.593652 5.633630 6.614058 22 C 4.876027 4.512802 5.420879 4.162689 4.890445 23 H 5.793431 5.486902 6.423095 4.936329 5.535334 6 7 8 9 10 6 C 0.000000 7 H 1.071979 0.000000 8 C 1.697187 2.417000 0.000000 9 H 2.370757 2.709640 1.062401 0.000000 10 C 3.231862 4.096645 2.680169 3.475394 0.000000 11 H 4.257840 5.129693 3.707754 4.474275 1.070000 12 H 3.049107 4.037533 2.221247 3.091315 1.070000 13 C 2.730524 3.520306 2.987538 3.902363 1.394712 14 H 2.233636 3.158291 2.729721 3.755898 1.987759 15 H 3.717236 4.469949 4.032585 4.956195 1.987735 16 C 2.200000 2.608417 2.943764 3.660197 2.386441 17 H 2.839175 3.007191 3.957858 4.662619 3.383979 18 C 3.143073 3.800944 2.200000 2.624967 1.357626 19 H 4.316405 4.956157 3.086004 3.260084 2.140223 20 C 3.409573 3.699577 2.940959 3.105456 2.416183 21 H 4.311823 4.459861 3.703920 3.600739 3.336843 22 C 2.937649 3.047833 3.222817 3.576084 2.789946 23 H 3.647109 3.467120 4.113280 4.316608 3.837131 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 1.987785 1.987740 0.000000 14 H 2.664557 2.012063 1.070000 0.000000 15 H 2.012093 2.665179 1.070000 1.747303 0.000000 16 C 3.159289 2.956315 1.389382 1.819639 2.132661 17 H 3.994131 3.965736 2.140275 2.411955 2.457482 18 C 2.151878 1.766738 2.316594 2.864769 3.116437 19 H 2.456875 2.412208 3.384043 3.966553 3.993368 20 C 3.093457 3.093101 2.790080 3.518475 3.517624 21 H 3.871982 3.981181 3.837025 4.586031 4.490332 22 C 3.518336 3.517503 2.416356 3.093706 3.093315 23 H 4.489186 4.587476 3.366629 4.020036 3.906048 16 17 18 19 20 16 C 0.000000 17 H 1.151208 0.000000 18 C 2.613981 3.744637 0.000000 19 H 3.824315 4.926369 1.256825 0.000000 20 C 2.420822 3.384612 1.446870 2.140437 0.000000 21 H 3.423972 4.292857 2.224910 2.399039 1.070000 22 C 1.446873 2.140668 2.369969 3.384414 1.395138 23 H 2.231888 2.471312 3.358955 4.252099 2.129769 21 22 23 21 H 0.000000 22 C 2.175692 0.000000 23 H 2.501822 1.070000 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 8 0 -2.243011 0.127109 0.259009 2 6 0 -1.486678 1.253747 -0.193325 3 8 0 -1.772222 2.426443 0.029286 4 6 0 -1.691820 -1.088216 -0.159996 5 8 0 -2.225687 -2.165663 0.173437 6 6 0 -0.437241 -0.859421 -1.084611 7 1 0 -0.200911 -1.424430 -1.964413 8 6 0 -0.206830 0.822011 -1.072584 9 1 0 0.035693 1.274589 -2.002666 10 6 0 1.117189 0.737270 1.256171 11 1 0 1.477580 1.014046 2.224889 12 1 0 0.165988 1.196385 1.084912 13 6 0 0.899587 -0.640036 1.286154 14 1 0 -0.148080 -0.790522 1.129157 15 1 0 1.164584 -0.973089 2.267863 16 6 0 1.285133 -1.385580 0.178949 17 1 0 1.351115 -2.519408 0.366989 18 6 0 1.623510 1.204756 0.086451 19 1 0 2.121219 2.345280 0.262803 20 6 0 2.668068 0.452894 -0.574633 21 1 0 3.496109 0.907080 -1.077586 22 6 0 2.449762 -0.924749 -0.545423 23 1 0 3.139975 -1.569097 -1.048734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2411396 0.7912684 0.5975724 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 463.5795708837 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) = 0.173677968736 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0037 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=1.27D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.79D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.24D-04 Max=1.10D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.66D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.72D-05 Max=4.95D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.65D-06 Max=1.30D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.94D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.63D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=5.92D-08 Max=5.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=1.15D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=2.17D-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 -- -1.55696 -1.48094 -1.43182 -1.36601 -1.22333 Alpha occ. eigenvalues -- -1.18934 -1.13920 -0.96360 -0.88482 -0.87086 Alpha occ. eigenvalues -- -0.84236 -0.78694 -0.67873 -0.67100 -0.66093 Alpha occ. eigenvalues -- -0.65203 -0.62040 -0.60767 -0.57460 -0.56595 Alpha occ. eigenvalues -- -0.55922 -0.54701 -0.53670 -0.51129 -0.50531 Alpha occ. eigenvalues -- -0.48711 -0.45997 -0.44717 -0.44163 -0.43001 Alpha occ. eigenvalues -- -0.42765 -0.41566 -0.35171 -0.34328 Alpha virt. eigenvalues -- -0.04429 -0.02272 0.01858 0.03834 0.04966 Alpha virt. eigenvalues -- 0.05412 0.07805 0.09213 0.10118 0.10594 Alpha virt. eigenvalues -- 0.11374 0.12414 0.13297 0.13648 0.14380 Alpha virt. eigenvalues -- 0.15096 0.15385 0.15833 0.16024 0.16518 Alpha virt. eigenvalues -- 0.16809 0.17957 0.18254 0.18407 0.19225 Alpha virt. eigenvalues -- 0.19548 0.21659 0.22393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.239918 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.686656 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.252710 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677415 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.269510 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.220975 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832450 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.188024 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843531 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165528 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.884430 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.906108 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 4.163181 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.915789 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.889774 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.048843 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871856 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.042462 19 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.877611 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.155286 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854449 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.150333 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.863161 Mulliken charges: 1 1 O -0.239918 2 C 0.313344 3 O -0.252710 4 C 0.322585 5 O -0.269510 6 C -0.220975 7 H 0.167550 8 C -0.188024 9 H 0.156469 10 C -0.165528 11 H 0.115570 12 H 0.093892 13 C -0.163181 14 H 0.084211 15 H 0.110226 16 C -0.048843 17 H 0.128144 18 C -0.042462 19 H 0.122389 20 C -0.155286 21 H 0.145551 22 C -0.150333 23 H 0.136839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.239918 2 C 0.313344 3 O -0.252710 4 C 0.322585 5 O -0.269510 6 C -0.053425 8 C -0.031555 10 C 0.043933 13 C 0.031255 16 C 0.079301 18 C 0.079927 20 C -0.009734 22 C -0.013494 APT charges: 1 1 O -0.239918 2 C 0.313344 3 O -0.252710 4 C 0.322585 5 O -0.269510 6 C -0.220975 7 H 0.167550 8 C -0.188024 9 H 0.156469 10 C -0.165528 11 H 0.115570 12 H 0.093892 13 C -0.163181 14 H 0.084211 15 H 0.110226 16 C -0.048843 17 H 0.128144 18 C -0.042462 19 H 0.122389 20 C -0.155286 21 H 0.145551 22 C -0.150333 23 H 0.136839 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.239918 2 C 0.313344 3 O -0.252710 4 C 0.322585 5 O -0.269510 6 C -0.053425 8 C -0.031555 10 C 0.043933 13 C 0.031255 16 C 0.079301 18 C 0.079927 20 C -0.009734 22 C -0.013494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2336 Y= -0.1993 Z= -1.4205 Tot= 5.4266 N-N= 4.635795708837D+02 E-N=-8.295045338695D+02 KE=-4.684480296716D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.555 7.648 114.962 7.678 -0.762 52.480 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 8 -0.026023123 -0.011377516 0.000397296 2 6 -0.052993327 0.051229017 -0.014914978 3 8 0.029416864 0.022692203 0.002939627 4 6 -0.031146577 0.045156129 -0.021696890 5 8 -0.047701881 -0.042069398 -0.003050940 6 6 -0.034044995 -0.099637325 0.064085053 7 1 0.003385114 0.002997573 -0.004253442 8 6 0.108646690 0.064170114 0.041254962 9 1 -0.009133791 -0.006114740 -0.008479370 10 6 0.033846729 -0.080461732 0.046529916 11 1 -0.021426651 -0.021888665 0.037387921 12 1 0.041428082 -0.059144220 -0.000540531 13 6 0.088243415 0.024421489 0.033062902 14 1 0.061038616 -0.022931902 -0.000839566 15 1 0.016274632 0.023301885 0.038831710 16 6 -0.035620200 0.120922541 -0.060505155 17 1 -0.002019117 -0.020146343 -0.020015027 18 6 -0.188127110 -0.023419013 -0.062278704 19 1 0.046015136 0.028062615 -0.037672650 20 6 0.054794726 0.026649198 -0.016295071 21 1 -0.016380975 -0.001131226 -0.002970453 22 6 -0.017711989 -0.041748417 -0.008424612 23 1 -0.000760267 0.020467734 -0.002551998 ------------------------------------------------------------------- Cartesian Forces: Max 0.188127110 RMS 0.047109156 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.162604065 RMS 0.035985921 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 --- -0.38181 -0.01942 -0.00908 0.00187 0.00765 Eigenvalues --- 0.00834 0.01138 0.01212 0.01406 0.02006 Eigenvalues --- 0.02177 0.02389 0.02615 0.02625 0.02936 Eigenvalues --- 0.03146 0.03385 0.03739 0.03956 0.04339 Eigenvalues --- 0.04533 0.05126 0.05359 0.05951 0.06665 Eigenvalues --- 0.07294 0.07951 0.08096 0.09428 0.09999 Eigenvalues --- 0.10257 0.10495 0.10844 0.11044 0.14690 Eigenvalues --- 0.14897 0.16342 0.17717 0.18627 0.20185 Eigenvalues --- 0.21638 0.23295 0.28623 0.29362 0.30617 Eigenvalues --- 0.34137 0.38675 0.39352 0.39870 0.40459 Eigenvalues --- 0.40692 0.41376 0.42507 0.42885 0.45482 Eigenvalues --- 0.46613 0.52127 0.59049 0.69913 0.73099 Eigenvalues --- 0.89592 1.00379 1.09602 Eigenvectors required to have negative eigenvalues: A33 A26 R10 D31 A7 1 -0.45081 -0.35577 0.34900 -0.19569 -0.18242 R22 R8 R20 D29 R24 1 0.16463 -0.16447 0.16150 -0.15853 -0.15001 RFO step: Lambda0=7.193143437D-02 Lambda=-2.44053072D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.02969949 RMS(Int)= 0.00105543 Iteration 2 RMS(Cart)= 0.00193267 RMS(Int)= 0.00036810 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00036810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.04294 0.00000 -0.01221 -0.01223 2.69078 R2 2.64318 -0.01906 0.00000 -0.00308 -0.00346 2.63972 R3 2.31929 -0.02800 0.00000 -0.00345 -0.00345 2.31585 R4 3.04563 -0.04586 0.00000 -0.06908 -0.06883 2.97680 R5 3.94970 -0.02282 0.00000 0.07474 0.07460 4.02430 R6 2.35806 -0.06270 0.00000 -0.01398 -0.01398 2.34408 R7 2.97668 -0.03877 0.00000 -0.03282 -0.03310 2.94359 R8 3.84208 -0.05760 0.00000 0.03534 0.03552 3.87761 R9 2.02575 0.00397 0.00000 0.00501 0.00501 2.03076 R10 3.20722 -0.09168 0.00000 -0.20043 -0.20050 3.00672 R11 2.00765 0.01276 0.00000 0.00819 0.00819 2.01584 R12 2.02201 0.04330 0.00000 0.01802 0.01802 2.04003 R13 2.02201 0.02600 0.00000 0.02410 0.02415 2.04616 R14 2.63562 0.12798 0.00000 0.04169 0.04208 2.67770 R15 2.56554 0.16260 0.00000 0.03573 0.03579 2.60133 R16 2.02201 -0.00800 0.00000 0.01809 0.01821 2.04022 R17 2.02201 0.04457 0.00000 0.01777 0.01777 2.03978 R18 2.62555 0.12891 0.00000 0.03293 0.03294 2.65849 R19 2.17547 -0.02259 0.00000 -0.01337 -0.01337 2.16210 R20 2.73419 0.00515 0.00000 -0.03093 -0.03098 2.70321 R21 2.37505 -0.06033 0.00000 -0.04556 -0.04556 2.32950 R22 2.73419 0.00712 0.00000 -0.03384 -0.03385 2.70034 R23 2.02201 0.01647 0.00000 0.00903 0.00903 2.03104 R24 2.63643 -0.00816 0.00000 0.01343 0.01335 2.64978 R25 2.02201 0.01910 0.00000 0.00953 0.00953 2.03154 A1 1.96198 -0.01449 0.00000 -0.02962 -0.03016 1.93182 A2 2.18001 -0.02235 0.00000 -0.02067 -0.02091 2.15910 A3 1.96213 0.00400 0.00000 -0.01352 -0.01352 1.94861 A4 1.77531 0.06768 0.00000 0.01152 0.01098 1.78629 A5 2.14084 0.01846 0.00000 0.03412 0.03436 2.17519 A6 1.67022 -0.00046 0.00000 -0.04201 -0.04201 1.62821 A7 1.26440 -0.06909 0.00000 0.04965 0.04958 1.31399 A8 2.09625 -0.00838 0.00000 -0.00277 -0.00263 2.09362 A9 1.94282 -0.00018 0.00000 -0.01202 -0.01233 1.93049 A10 1.55284 0.03224 0.00000 -0.00474 -0.00504 1.54780 A11 2.24339 0.00929 0.00000 0.01475 0.01492 2.25832 A12 1.85652 -0.00153 0.00000 -0.02080 -0.02030 1.83622 A13 1.31417 -0.04483 0.00000 0.02652 0.02609 1.34026 A14 2.19049 -0.00801 0.00000 -0.01050 -0.01062 2.17987 A15 1.82128 0.00465 0.00000 0.01680 0.01695 1.83823 A16 2.09216 -0.00867 0.00000 0.00151 0.00168 2.09384 A17 1.73296 0.00793 0.00000 0.03895 0.03949 1.77245 A18 2.14691 -0.00262 0.00000 -0.00276 -0.00361 2.14330 A19 2.03401 -0.01301 0.00000 0.00205 0.00171 2.03572 A20 1.91063 0.00977 0.00000 -0.01794 -0.01778 1.89286 A21 1.86349 0.00725 0.00000 0.00452 0.00457 1.86806 A22 2.17166 0.01853 0.00000 -0.02095 -0.02113 2.15053 A23 1.86342 0.02173 0.00000 -0.00168 -0.00230 1.86112 A24 1.61670 -0.02496 0.00000 0.05011 0.05063 1.66732 A25 2.00067 -0.03022 0.00000 -0.00766 -0.00807 1.99259 A26 2.51937 -0.12815 0.00000 -0.07914 -0.07972 2.43965 A27 1.86345 0.00902 0.00000 0.00533 0.00484 1.86829 A28 1.86342 0.01450 0.00000 0.00788 0.00793 1.87135 A29 2.05950 -0.02812 0.00000 -0.00856 -0.00866 2.05084 A30 1.91063 0.00462 0.00000 -0.01076 -0.01038 1.90026 A31 1.65019 -0.01356 0.00000 0.02679 0.02691 1.67709 A32 2.08909 0.01273 0.00000 -0.01698 -0.01714 2.07195 A33 2.60035 -0.15452 0.00000 -0.05745 -0.05865 2.54169 A34 1.99790 -0.00674 0.00000 -0.00066 -0.00083 1.99707 A35 2.03916 0.01474 0.00000 0.01384 0.01372 2.05287 A36 1.92766 0.00611 0.00000 0.00642 0.00634 1.93400 A37 1.91694 0.00528 0.00000 0.01194 0.01138 1.92832 A38 2.07599 0.00266 0.00000 0.01574 0.01555 2.09154 A39 1.82325 0.01389 0.00000 0.01730 0.01683 1.84008 A40 2.15662 -0.01655 0.00000 -0.00368 -0.00364 2.15298 A41 1.97208 0.02898 0.00000 0.01362 0.01352 1.98560 A42 2.15326 -0.01280 0.00000 -0.01022 -0.01019 2.14307 A43 2.03862 0.02087 0.00000 0.00554 0.00541 2.04403 A44 2.16871 -0.01821 0.00000 -0.00439 -0.00433 2.16438 A45 2.07585 -0.00265 0.00000 -0.00114 -0.00109 2.07477 D1 3.12646 -0.01635 0.00000 0.01237 0.01246 3.13892 D2 0.00628 -0.02261 0.00000 0.01567 0.01534 0.02162 D3 -1.31427 0.02683 0.00000 -0.04113 -0.04084 -1.35510 D4 3.12113 0.01227 0.00000 -0.00449 -0.00469 3.11644 D5 -0.05810 0.03120 0.00000 -0.00515 -0.00524 -0.06335 D6 1.22941 -0.00399 0.00000 0.02317 0.02243 1.25184 D7 0.04197 0.00558 0.00000 -0.01505 -0.01513 0.02684 D8 2.31535 -0.00701 0.00000 0.02429 0.02487 2.34022 D9 -3.07877 0.00005 0.00000 -0.01108 -0.01143 -3.09020 D10 -0.80539 -0.01254 0.00000 0.02826 0.02857 -0.77682 D11 1.71282 0.05359 0.00000 0.02056 0.01884 1.73166 D12 -2.29697 0.04100 0.00000 0.05990 0.05884 -2.23814 D13 1.42387 -0.01297 0.00000 0.05455 0.05504 1.47891 D14 -2.63499 -0.01756 0.00000 0.02172 0.02222 -2.61277 D15 -0.49699 0.00776 0.00000 0.06658 0.06567 -0.43131 D16 -2.44069 -0.00462 0.00000 -0.01769 -0.01789 -2.45858 D17 0.08125 -0.02519 0.00000 -0.00327 -0.00304 0.07821 D18 0.65928 0.01581 0.00000 -0.01897 -0.01908 0.64020 D19 -3.10197 -0.00476 0.00000 -0.00456 -0.00423 -3.10620 D20 2.39433 -0.02165 0.00000 -0.02743 -0.02678 2.36755 D21 -1.36692 -0.04222 0.00000 -0.01302 -0.01192 -1.37885 D22 -2.04469 0.01061 0.00000 -0.01528 -0.01493 -2.05962 D23 2.12365 0.00896 0.00000 -0.00752 -0.00761 2.11604 D24 -0.08347 0.00675 0.00000 -0.02980 -0.02952 -0.11299 D25 -0.06883 0.01088 0.00000 0.00956 0.00956 -0.05927 D26 -2.41327 0.01688 0.00000 -0.02166 -0.02225 -2.43553 D27 2.49613 -0.00835 0.00000 0.01727 0.01774 2.51387 D28 0.15169 -0.00235 0.00000 -0.01395 -0.01408 0.13761 D29 -2.97656 -0.04569 0.00000 -0.03208 -0.03151 -3.00807 D30 -0.96554 -0.02073 0.00000 -0.03663 -0.03613 -1.00167 D31 1.07152 -0.05747 0.00000 -0.02707 -0.02642 1.04510 D32 2.04150 0.01653 0.00000 -0.00656 -0.00626 2.03524 D33 -0.00096 -0.00037 0.00000 -0.00064 -0.00059 -0.00155 D34 -2.41406 -0.00702 0.00000 0.02559 0.02565 -2.38841 D35 -0.00098 -0.00901 0.00000 0.01275 0.01313 0.01216 D36 -2.04344 -0.02591 0.00000 0.01867 0.01881 -2.02463 D37 1.82665 -0.03256 0.00000 0.04490 0.04504 1.87170 D38 -1.76380 0.02072 0.00000 -0.04192 -0.04166 -1.80545 D39 2.47693 0.00382 0.00000 -0.03600 -0.03599 2.44095 D40 0.06383 -0.00283 0.00000 -0.00977 -0.00975 0.05409 D41 -0.48358 -0.01018 0.00000 -0.03977 -0.03959 -0.52317 D42 1.61417 0.01517 0.00000 0.00554 0.00587 1.62004 D43 1.53839 -0.01022 0.00000 -0.03133 -0.03126 1.50713 D44 -2.64704 0.01514 0.00000 0.01399 0.01420 -2.63284 D45 -2.82843 -0.00490 0.00000 -0.00960 -0.00997 -2.83840 D46 -0.73068 0.02045 0.00000 0.03572 0.03549 -0.69519 D47 1.57519 -0.00447 0.00000 0.01204 0.01192 1.58711 D48 -2.69705 0.01965 0.00000 0.01874 0.01857 -2.67848 D49 -0.53760 0.02884 0.00000 0.00911 0.00883 -0.52878 D50 2.86328 0.00661 0.00000 0.00476 0.00509 2.86837 D51 0.57116 -0.01102 0.00000 -0.01894 -0.01862 0.55254 D52 -1.47001 0.00061 0.00000 0.02464 0.02436 -1.44565 D53 2.52105 -0.01702 0.00000 0.00094 0.00066 2.52171 D54 0.54562 0.00169 0.00000 0.02350 0.02339 0.56902 D55 -1.74650 -0.01595 0.00000 -0.00021 -0.00031 -1.74681 D56 -0.56343 -0.00861 0.00000 0.01602 0.01600 -0.54743 D57 2.57656 0.00106 0.00000 0.02189 0.02191 2.59847 D58 -2.88753 -0.01945 0.00000 -0.00334 -0.00344 -2.89097 D59 0.25245 -0.00978 0.00000 0.00254 0.00248 0.25493 D60 -2.47302 -0.00849 0.00000 -0.03114 -0.03122 -2.50424 D61 0.72032 -0.00036 0.00000 -0.02479 -0.02480 0.69552 D62 -0.32814 0.01172 0.00000 0.00939 0.00951 -0.31863 D63 2.86519 0.01985 0.00000 0.01574 0.01594 2.88113 D64 -0.05315 -0.00092 0.00000 0.00161 0.00162 -0.05153 D65 3.08996 -0.01004 0.00000 -0.00393 -0.00398 3.08599 D66 3.14007 0.00732 0.00000 0.00773 0.00778 -3.13533 D67 0.00000 -0.00179 0.00000 0.00219 0.00219 0.00219 Item Value Threshold Converged? Maximum Force 0.162604 0.000450 NO RMS Force 0.035986 0.000300 NO Maximum Displacement 0.106006 0.001800 NO RMS Displacement 0.029740 0.001200 NO Predicted change in Energy=-6.037508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.584472 0.661781 -3.456750 2 6 0 -9.892944 0.109447 -3.558332 3 8 0 -10.125224 -1.093831 -3.556726 4 6 0 -8.634115 2.057402 -3.489278 5 8 0 -7.588704 2.716949 -3.385397 6 6 0 -10.094455 2.548908 -3.717735 7 1 0 -10.373054 3.381654 -4.337207 8 6 0 -10.987718 1.232275 -3.707178 9 1 0 -11.773388 1.181566 -4.426955 10 6 0 -11.147661 1.141642 -0.991391 11 1 0 -11.201407 0.790200 0.027920 12 1 0 -10.657230 0.384069 -1.589702 13 6 0 -10.297242 2.275043 -0.995328 14 1 0 -9.440138 2.025481 -1.602543 15 1 0 -9.970846 2.433179 0.021318 16 6 0 -10.700612 3.387300 -1.756442 17 1 0 -10.144209 4.356150 -1.509898 18 6 0 -12.250214 1.261515 -1.806827 19 1 0 -13.103579 0.424985 -1.504211 20 6 0 -12.947717 2.506477 -1.880887 21 1 0 -14.015411 2.580746 -1.979192 22 6 0 -12.104731 3.626969 -1.887885 23 1 0 -12.540650 4.603934 -1.993878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.423900 0.000000 3 O 2.337966 1.225494 0.000000 4 C 1.396882 2.320333 3.486864 0.000000 5 O 2.284810 3.484034 4.580974 1.240434 0.000000 6 C 2.430927 2.452954 3.646425 1.557678 2.533273 7 H 3.372230 3.397719 4.549785 2.344469 3.016683 8 C 2.482693 1.575254 2.485418 2.503550 3.723049 9 H 3.373523 2.332384 2.941288 3.391366 4.577534 10 C 3.588621 3.037915 3.552979 3.660051 4.569357 11 H 4.359790 3.877719 4.190159 4.535138 5.330546 12 H 2.803448 2.129567 2.517221 3.240591 4.252376 13 C 3.405113 3.379682 4.235524 3.005519 3.639215 14 H 2.455591 2.775127 3.744099 2.051941 2.661673 15 H 4.142082 4.268454 5.026533 3.775228 4.166634 16 C 3.846758 3.826677 4.863397 3.006952 3.575869 17 H 4.457732 4.721621 5.821698 3.388595 3.568625 18 C 4.064430 3.154640 3.622898 4.066971 5.132236 19 H 4.928571 3.824547 3.923037 5.155714 6.261454 20 C 4.992409 4.229800 4.872076 4.625554 5.570176 21 H 5.946487 5.059223 5.578951 5.613608 6.580161 22 C 4.862705 4.478321 5.384184 4.131970 4.844086 23 H 5.773379 5.445941 6.382891 4.897148 5.478942 6 7 8 9 10 6 C 0.000000 7 H 1.074630 0.000000 8 C 1.591085 2.322624 0.000000 9 H 2.278472 2.609479 1.066737 0.000000 10 C 3.243854 4.100263 2.722002 3.492310 0.000000 11 H 4.283495 5.143554 3.767234 4.508464 1.079535 12 H 3.087356 4.076157 2.304859 3.151478 1.082782 13 C 2.743651 3.521149 2.986344 3.892398 1.416977 14 H 2.275113 3.191853 2.730140 3.759462 2.017501 15 H 3.742885 4.478629 4.046959 4.960124 2.019539 16 C 2.217431 2.601476 2.920948 3.625984 2.414153 17 H 2.853620 2.999282 3.911284 4.608843 3.407173 18 C 3.155352 3.797571 2.281685 2.664362 1.376565 19 H 4.297158 4.921740 3.159375 3.299130 2.145273 20 C 3.393657 3.664468 2.966568 3.101113 2.427793 21 H 4.289224 4.412307 3.737812 3.602210 3.357196 22 C 2.924342 3.009662 3.208131 3.540716 2.810077 23 H 3.630246 3.418133 4.088408 4.268625 3.864306 11 12 13 14 15 11 H 0.000000 12 H 1.754359 0.000000 13 C 2.017253 2.014610 0.000000 14 H 2.699333 2.043456 1.079638 0.000000 15 H 2.052731 2.695434 1.079403 1.756358 0.000000 16 C 3.190560 3.008169 1.406811 1.861996 2.145538 17 H 4.024743 4.005869 2.149235 2.436456 2.464244 18 C 2.165279 1.831571 2.345180 2.919230 3.148084 19 H 2.469629 2.448184 3.399589 3.999007 4.021703 20 C 3.104634 3.136197 2.804067 3.551329 3.533485 21 H 3.892708 4.031683 3.858267 4.624209 4.514678 22 C 3.540278 3.563786 2.427216 3.121896 3.102201 23 H 4.519493 4.638738 3.384334 4.051510 3.921363 16 17 18 19 20 16 C 0.000000 17 H 1.144132 0.000000 18 C 2.631115 3.755022 0.000000 19 H 3.822719 4.920566 1.232717 0.000000 20 C 2.416778 3.379139 1.428959 2.121035 0.000000 21 H 3.418778 4.284682 2.210430 2.388378 1.074780 22 C 1.430478 2.125611 2.371309 3.376034 1.402204 23 H 2.218629 2.457349 3.360224 4.245030 2.139578 21 22 23 21 H 0.000000 22 C 2.180280 0.000000 23 H 2.503682 1.075044 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 8 0 -2.248977 0.141595 0.264086 2 6 0 -1.474123 1.239513 -0.206730 3 8 0 -1.749528 2.412305 0.018094 4 6 0 -1.691966 -1.069926 -0.152128 5 8 0 -2.216765 -2.141668 0.186445 6 6 0 -0.458843 -0.819693 -1.070362 7 1 0 -0.216704 -1.395232 -1.944979 8 6 0 -0.250689 0.757713 -1.074200 9 1 0 0.006767 1.203889 -2.008316 10 6 0 1.140371 0.764239 1.265502 11 1 0 1.536205 1.044951 2.229822 12 1 0 0.176888 1.241676 1.138340 13 6 0 0.899237 -0.631478 1.306151 14 1 0 -0.164278 -0.772556 1.185109 15 1 0 1.187974 -0.977216 2.287072 16 6 0 1.279075 -1.389385 0.183468 17 1 0 1.327349 -2.517421 0.368521 18 6 0 1.667788 1.210592 0.074901 19 1 0 2.167586 2.328495 0.216629 20 6 0 2.659576 0.433418 -0.599104 21 1 0 3.485082 0.865152 -1.135104 22 6 0 2.417922 -0.947273 -0.560731 23 1 0 3.085204 -1.605916 -1.086700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2504846 0.7912017 0.6022074 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 464.0940340161 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004121 -0.003094 0.002681 Ang= 0.67 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) = 0.113711843446 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0024 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 8 -0.019952571 -0.010865156 0.001506309 2 6 -0.047404556 0.039636768 -0.011667141 3 8 0.025397199 0.016313195 0.002324983 4 6 -0.027764305 0.040778909 -0.017394988 5 8 -0.034780412 -0.033587286 -0.002329696 6 6 -0.034382622 -0.097423264 0.044171373 7 1 0.003645279 0.006635378 -0.000884116 8 6 0.103531699 0.065853874 0.023018101 9 1 -0.012610637 -0.007866765 -0.003308915 10 6 0.035260964 -0.064369436 0.027306881 11 1 -0.020675752 -0.016862198 0.029389541 12 1 0.031474434 -0.047360341 0.002179024 13 6 0.072136169 0.016072971 0.020540698 14 1 0.050769030 -0.019847909 0.002513924 15 1 0.012020121 0.021072314 0.030395676 16 6 -0.038444506 0.102769952 -0.034479416 17 1 0.000522539 -0.018055638 -0.019242928 18 6 -0.166158520 -0.013945786 -0.029827784 19 1 0.042267220 0.022465157 -0.034937644 20 6 0.048716009 0.016051375 -0.014815161 21 1 -0.013421741 -0.000554379 -0.004246120 22 6 -0.009890548 -0.033686243 -0.006348497 23 1 -0.000254490 0.016774506 -0.003864103 ------------------------------------------------------------------- Cartesian Forces: Max 0.166158520 RMS 0.040115257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.127477993 RMS 0.028189316 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 --- -0.40811 -0.01769 -0.00721 0.00210 0.00770 Eigenvalues --- 0.00833 0.01137 0.01213 0.01467 0.02002 Eigenvalues --- 0.02187 0.02421 0.02615 0.02636 0.02937 Eigenvalues --- 0.03145 0.03385 0.03736 0.04117 0.04411 Eigenvalues --- 0.04665 0.05128 0.05367 0.05969 0.06653 Eigenvalues --- 0.07292 0.07952 0.08186 0.09456 0.10001 Eigenvalues --- 0.10339 0.10567 0.10908 0.11050 0.14731 Eigenvalues --- 0.16311 0.17286 0.17719 0.18677 0.20185 Eigenvalues --- 0.21709 0.23299 0.28601 0.29354 0.30605 Eigenvalues --- 0.34722 0.38685 0.39359 0.39886 0.40460 Eigenvalues --- 0.40681 0.41433 0.42498 0.42881 0.45641 Eigenvalues --- 0.46623 0.52598 0.58968 0.69911 0.73088 Eigenvalues --- 0.89239 1.00391 1.09605 Eigenvectors required to have negative eigenvalues: A33 R10 A26 A7 D31 1 0.42739 -0.36838 0.32777 0.19414 0.17871 R8 R22 R20 A24 R24 1 0.17215 -0.16787 -0.16341 0.15608 0.14978 RFO step: Lambda0=2.720384070D-02 Lambda=-1.83705088D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.03901112 RMS(Int)= 0.00232589 Iteration 2 RMS(Cart)= 0.00428114 RMS(Int)= 0.00068905 Iteration 3 RMS(Cart)= 0.00001890 RMS(Int)= 0.00068902 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69078 -0.03291 0.00000 -0.01011 -0.00969 2.68109 R2 2.63972 -0.01291 0.00000 -0.00161 -0.00162 2.63811 R3 2.31585 -0.02083 0.00000 -0.00294 -0.00294 2.31290 R4 2.97680 -0.03758 0.00000 -0.06395 -0.06393 2.91287 R5 4.02430 -0.01326 0.00000 0.09654 0.09599 4.12029 R6 2.34408 -0.04737 0.00000 -0.01265 -0.01265 2.33143 R7 2.94359 -0.03163 0.00000 -0.03085 -0.03107 2.91252 R8 3.87761 -0.03929 0.00000 0.04244 0.04301 3.92061 R9 2.03076 0.00471 0.00000 0.00664 0.00664 2.03739 R10 3.00672 -0.08552 0.00000 -0.13571 -0.13612 2.87060 R11 2.01584 0.01189 0.00000 0.01011 0.01011 2.02595 R12 2.04003 0.03427 0.00000 0.01887 0.01887 2.05889 R13 2.04616 0.02332 0.00000 0.02515 0.02507 2.07123 R14 2.67770 0.10130 0.00000 0.04225 0.04243 2.72013 R15 2.60133 0.12748 0.00000 0.03831 0.03844 2.63977 R16 2.04022 -0.00065 0.00000 0.02044 0.02063 2.06085 R17 2.03978 0.03535 0.00000 0.01789 0.01789 2.05766 R18 2.65849 0.10110 0.00000 0.03487 0.03477 2.69326 R19 2.16210 -0.01918 0.00000 -0.01499 -0.01499 2.14710 R20 2.70321 -0.00005 0.00000 -0.02739 -0.02751 2.67570 R21 2.32950 -0.05308 0.00000 -0.05359 -0.05359 2.27590 R22 2.70034 0.00163 0.00000 -0.02835 -0.02825 2.67209 R23 2.03104 0.01368 0.00000 0.00965 0.00965 2.04069 R24 2.64978 -0.00478 0.00000 0.00902 0.00899 2.65877 R25 2.03154 0.01573 0.00000 0.00998 0.00998 2.04152 A1 1.93182 -0.01296 0.00000 -0.02156 -0.02216 1.90966 A2 2.15910 -0.01877 0.00000 -0.02870 -0.02882 2.13028 A3 1.94861 0.00080 0.00000 -0.00806 -0.00809 1.94053 A4 1.78629 0.05054 0.00000 0.01050 0.00884 1.79512 A5 2.17519 0.01803 0.00000 0.03668 0.03683 2.21203 A6 1.62821 -0.00187 0.00000 -0.04509 -0.04462 1.58359 A7 1.31399 -0.04547 0.00000 0.05529 0.05500 1.36899 A8 2.09362 -0.00690 0.00000 -0.00501 -0.00464 2.08897 A9 1.93049 -0.00197 0.00000 -0.01045 -0.01069 1.91980 A10 1.54780 0.02328 0.00000 -0.00937 -0.00986 1.53794 A11 2.25832 0.00938 0.00000 0.01536 0.01524 2.27356 A12 1.83622 -0.00441 0.00000 -0.01872 -0.01806 1.81816 A13 1.34026 -0.02791 0.00000 0.03012 0.02953 1.36980 A14 2.17987 -0.00808 0.00000 -0.00980 -0.00994 2.16994 A15 1.83823 0.00540 0.00000 0.01085 0.01113 1.84935 A16 2.09384 -0.00553 0.00000 0.00570 0.00589 2.09974 A17 1.77245 0.01023 0.00000 0.02929 0.02966 1.80212 A18 2.14330 -0.00383 0.00000 -0.00131 -0.00213 2.14117 A19 2.03572 -0.00892 0.00000 0.00611 0.00607 2.04179 A20 1.89286 0.00652 0.00000 -0.02726 -0.02698 1.86588 A21 1.86806 0.00770 0.00000 0.00209 0.00263 1.87068 A22 2.15053 0.01094 0.00000 -0.02562 -0.02609 2.12444 A23 1.86112 0.01609 0.00000 0.00508 0.00284 1.86396 A24 1.66732 -0.01572 0.00000 0.06139 0.06292 1.73024 A25 1.99259 -0.02355 0.00000 -0.00764 -0.00844 1.98415 A26 2.43965 -0.09817 0.00000 -0.12684 -0.12819 2.31146 A27 1.86829 0.00544 0.00000 0.00507 0.00332 1.87161 A28 1.87135 0.01334 0.00000 0.00831 0.00846 1.87981 A29 2.05084 -0.02244 0.00000 -0.00751 -0.00734 2.04350 A30 1.90026 0.00319 0.00000 -0.00906 -0.00799 1.89226 A31 1.67709 -0.00713 0.00000 0.02985 0.03022 1.70731 A32 2.07195 0.00720 0.00000 -0.02240 -0.02277 2.04918 A33 2.54169 -0.12012 0.00000 -0.08965 -0.09215 2.44954 A34 1.99707 -0.00522 0.00000 -0.00165 -0.00198 1.99509 A35 2.05287 0.01307 0.00000 0.01384 0.01363 2.06650 A36 1.93400 0.00574 0.00000 0.00983 0.00992 1.94392 A37 1.92832 0.00492 0.00000 0.01252 0.01172 1.94004 A38 2.09154 0.00303 0.00000 0.01281 0.01265 2.10419 A39 1.84008 0.01265 0.00000 0.01960 0.01923 1.85932 A40 2.15298 -0.01314 0.00000 -0.00566 -0.00558 2.14739 A41 1.98560 0.02334 0.00000 0.01667 0.01652 2.00212 A42 2.14307 -0.01054 0.00000 -0.01136 -0.01132 2.13176 A43 2.04403 0.01581 0.00000 0.00507 0.00474 2.04877 A44 2.16438 -0.01449 0.00000 -0.00538 -0.00523 2.15915 A45 2.07477 -0.00135 0.00000 0.00028 0.00042 2.07519 D1 3.13892 -0.01123 0.00000 0.01603 0.01638 -3.12789 D2 0.02162 -0.01455 0.00000 0.01895 0.01868 0.04030 D3 -1.35510 0.01642 0.00000 -0.04371 -0.04295 -1.39805 D4 3.11644 0.00856 0.00000 -0.00821 -0.00840 3.10804 D5 -0.06335 0.02146 0.00000 -0.01005 -0.01014 -0.07349 D6 1.25184 0.00087 0.00000 0.01991 0.01900 1.27084 D7 0.02684 0.00239 0.00000 -0.01749 -0.01748 0.00936 D8 2.34022 -0.00321 0.00000 0.02149 0.02230 2.36252 D9 -3.09020 -0.00036 0.00000 -0.01345 -0.01391 -3.10411 D10 -0.77682 -0.00596 0.00000 0.02553 0.02587 -0.75094 D11 1.73166 0.04104 0.00000 0.01592 0.01346 1.74513 D12 -2.23814 0.03543 0.00000 0.05490 0.05324 -2.18490 D13 1.47891 -0.00673 0.00000 0.07818 0.07841 1.55732 D14 -2.61277 -0.01551 0.00000 0.03649 0.03690 -2.57587 D15 -0.43131 0.00894 0.00000 0.08100 0.07978 -0.35153 D16 -2.45858 -0.00462 0.00000 -0.01436 -0.01462 -2.47320 D17 0.07821 -0.01855 0.00000 -0.00038 0.00001 0.07822 D18 0.64020 0.00934 0.00000 -0.01710 -0.01727 0.62292 D19 -3.10620 -0.00459 0.00000 -0.00311 -0.00264 -3.10884 D20 2.36755 -0.01956 0.00000 -0.01914 -0.01832 2.34923 D21 -1.37885 -0.03349 0.00000 -0.00516 -0.00368 -1.38253 D22 -2.05962 0.00691 0.00000 -0.01290 -0.01176 -2.07138 D23 2.11604 0.00768 0.00000 -0.00231 -0.00188 2.11415 D24 -0.11299 0.00206 0.00000 -0.02478 -0.02374 -0.13673 D25 -0.05927 0.00894 0.00000 0.00952 0.00936 -0.04991 D26 -2.43553 0.01196 0.00000 -0.02109 -0.02188 -2.45741 D27 2.51387 -0.00550 0.00000 0.01597 0.01648 2.53035 D28 0.13761 -0.00248 0.00000 -0.01464 -0.01476 0.12285 D29 -3.00807 -0.03619 0.00000 -0.06489 -0.06339 -3.07146 D30 -1.00167 -0.01594 0.00000 -0.07310 -0.07185 -1.07352 D31 1.04510 -0.04312 0.00000 -0.05630 -0.05454 0.99056 D32 2.03524 0.01307 0.00000 0.00361 0.00417 2.03940 D33 -0.00155 -0.00002 0.00000 0.00742 0.00753 0.00598 D34 -2.38841 -0.00286 0.00000 0.03977 0.03976 -2.34865 D35 0.01216 -0.00595 0.00000 0.03151 0.03256 0.04471 D36 -2.02463 -0.01904 0.00000 0.03533 0.03592 -1.98871 D37 1.87170 -0.02188 0.00000 0.06768 0.06816 1.93985 D38 -1.80545 0.01377 0.00000 -0.04008 -0.03951 -1.84497 D39 2.44095 0.00068 0.00000 -0.03626 -0.03615 2.40480 D40 0.05409 -0.00216 0.00000 -0.00392 -0.00391 0.05017 D41 -0.52317 -0.01114 0.00000 -0.05167 -0.05135 -0.57452 D42 1.62004 0.01372 0.00000 -0.00202 -0.00155 1.61849 D43 1.50713 -0.01037 0.00000 -0.04960 -0.04892 1.45822 D44 -2.63284 0.01450 0.00000 0.00005 0.00088 -2.63196 D45 -2.83840 -0.00683 0.00000 -0.01418 -0.01497 -2.85337 D46 -0.69519 0.01803 0.00000 0.03547 0.03482 -0.66037 D47 1.58711 -0.00490 0.00000 0.02066 0.02066 1.60777 D48 -2.67848 0.01519 0.00000 0.02849 0.02826 -2.65022 D49 -0.52878 0.02091 0.00000 0.01464 0.01445 -0.51433 D50 2.86837 0.00754 0.00000 0.00477 0.00549 2.87386 D51 0.55254 -0.00998 0.00000 -0.02411 -0.02347 0.52907 D52 -1.44565 0.00207 0.00000 0.02642 0.02538 -1.42028 D53 2.52171 -0.01545 0.00000 -0.00246 -0.00358 2.51812 D54 0.56902 0.00395 0.00000 0.02667 0.02654 0.59556 D55 -1.74681 -0.01358 0.00000 -0.00220 -0.00242 -1.74923 D56 -0.54743 -0.00475 0.00000 0.01759 0.01729 -0.53014 D57 2.59847 0.00357 0.00000 0.02684 0.02683 2.62530 D58 -2.89097 -0.01666 0.00000 -0.00512 -0.00554 -2.89651 D59 0.25493 -0.00834 0.00000 0.00413 0.00400 0.25892 D60 -2.50424 -0.00993 0.00000 -0.03551 -0.03537 -2.53961 D61 0.69552 -0.00314 0.00000 -0.02871 -0.02832 0.66720 D62 -0.31863 0.01042 0.00000 0.00876 0.00899 -0.30964 D63 2.88113 0.01721 0.00000 0.01556 0.01604 2.89717 D64 -0.05153 -0.00036 0.00000 0.00407 0.00418 -0.04735 D65 3.08599 -0.00827 0.00000 -0.00470 -0.00489 3.08109 D66 -3.13533 0.00650 0.00000 0.01062 0.01096 -3.12437 D67 0.00219 -0.00142 0.00000 0.00185 0.00188 0.00407 Item Value Threshold Converged? Maximum Force 0.127478 0.000450 NO RMS Force 0.028189 0.000300 NO Maximum Displacement 0.148319 0.001800 NO RMS Displacement 0.041164 0.001200 NO Predicted change in Energy=-5.735913D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.604147 0.683324 -3.493305 2 6 0 -9.916341 0.148879 -3.567018 3 8 0 -10.128169 -1.056564 -3.559472 4 6 0 -8.669764 2.077769 -3.503598 5 8 0 -7.632380 2.739032 -3.410413 6 6 0 -10.128756 2.535330 -3.696970 7 1 0 -10.426249 3.382458 -4.293847 8 6 0 -10.967864 1.269077 -3.691289 9 1 0 -11.783578 1.222906 -4.385446 10 6 0 -11.145417 1.112345 -0.970565 11 1 0 -11.236483 0.786356 0.065045 12 1 0 -10.623643 0.314364 -1.511215 13 6 0 -10.275551 2.259167 -0.980440 14 1 0 -9.392388 1.989870 -1.560800 15 1 0 -9.967457 2.449951 0.046358 16 6 0 -10.686553 3.378648 -1.760870 17 1 0 -10.128986 4.340937 -1.528347 18 6 0 -12.262113 1.247942 -1.798784 19 1 0 -13.107047 0.434254 -1.525891 20 6 0 -12.924193 2.491948 -1.915065 21 1 0 -13.992052 2.580244 -2.049360 22 6 0 -12.073350 3.612439 -1.925080 23 1 0 -12.503241 4.593171 -2.068130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.418773 0.000000 3 O 2.313921 1.223937 0.000000 4 C 1.396026 2.297519 3.457472 0.000000 5 O 2.275333 3.456863 4.545078 1.233742 0.000000 6 C 2.407455 2.399408 3.594525 1.541238 2.521013 7 H 3.353542 3.353255 4.509221 2.326359 3.000026 8 C 2.443248 1.541424 2.476100 2.443455 3.655833 9 H 3.346018 2.304328 2.935744 3.347280 4.525679 10 C 3.606429 3.029927 3.527237 3.671125 4.576068 11 H 4.427377 3.916763 4.214480 4.581595 5.374134 12 H 2.853625 2.180364 2.514020 3.301035 4.293440 13 C 3.404609 3.357489 4.203237 2.996295 3.622346 14 H 2.462309 2.772848 3.717100 2.074699 2.660816 15 H 4.184352 4.284160 5.032245 3.797988 4.181557 16 C 3.821324 3.779789 4.818493 2.965945 3.529600 17 H 4.423158 4.666342 5.767017 3.339592 3.513021 18 C 4.070738 3.136436 3.600623 4.062016 5.123976 19 H 4.920250 3.798452 3.902782 5.128543 6.231807 20 C 4.942141 4.155249 4.807678 4.560170 5.504580 21 H 5.891757 4.982594 5.516920 5.540220 6.505621 22 C 4.803584 4.398283 5.315502 4.053558 4.763536 23 H 5.702716 5.356347 6.307502 4.804515 5.381900 6 7 8 9 10 6 C 0.000000 7 H 1.078142 0.000000 8 C 1.519056 2.263361 0.000000 9 H 2.221461 2.552332 1.072088 0.000000 10 C 3.239100 4.088376 2.731012 3.475756 0.000000 11 H 4.294034 5.137720 3.796739 4.505193 1.089519 12 H 3.155174 4.146710 2.404722 3.229876 1.096049 13 C 2.734474 3.501879 2.967875 3.865494 1.439433 14 H 2.324433 3.236929 2.746025 3.779504 2.047325 15 H 3.747774 4.462895 4.045403 4.944170 2.052051 16 C 2.184218 2.546320 2.873316 3.569186 2.443618 17 H 2.821904 2.941944 3.849462 4.541234 3.430460 18 C 3.132361 3.761900 2.292837 2.630673 1.396904 19 H 4.242443 4.851821 3.156261 3.248168 2.148531 20 C 3.315348 3.562491 2.911633 3.002375 2.441193 21 H 4.200201 4.289082 3.682499 3.489559 3.379623 22 C 2.842746 2.894286 3.135751 3.441982 2.832425 23 H 3.539210 3.276208 4.005200 4.152897 3.894160 11 12 13 14 15 11 H 0.000000 12 H 1.755832 0.000000 13 C 2.045875 2.045763 0.000000 14 H 2.737244 2.079848 1.090557 0.000000 15 H 2.092444 2.723480 1.088868 1.767862 0.000000 16 C 3.218131 3.075080 1.425213 1.908820 2.155377 17 H 4.049752 4.056878 2.157649 2.463969 2.466093 18 C 2.176888 1.907576 2.374593 2.973620 3.180380 19 H 2.480739 2.486340 3.412506 4.027388 4.048707 20 C 3.110988 3.193351 2.818336 3.584861 3.548412 21 H 3.909208 4.095117 3.880472 4.663061 4.539424 22 C 3.556360 3.626325 2.440445 3.154836 3.110102 23 H 4.543892 4.706509 3.404887 4.088027 3.936325 16 17 18 19 20 16 C 0.000000 17 H 1.136198 0.000000 18 C 2.650233 3.766959 0.000000 19 H 3.818831 4.912334 1.204356 0.000000 20 C 2.411855 3.373646 1.414009 2.102141 0.000000 21 H 3.412770 4.277238 2.197841 2.379607 1.079886 22 C 1.415920 2.113920 2.375380 3.365820 1.406959 23 H 2.206770 2.447872 3.364706 4.237358 2.148434 21 22 23 21 H 0.000000 22 C 2.182267 0.000000 23 H 2.503754 1.080326 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 8 0 -2.241784 0.164726 0.244042 2 6 0 -1.435111 1.232589 -0.226982 3 8 0 -1.709005 2.403384 0.001587 4 6 0 -1.679509 -1.050614 -0.150526 5 8 0 -2.212084 -2.109794 0.190969 6 6 0 -0.447992 -0.796891 -1.041820 7 1 0 -0.188790 -1.390170 -1.903924 8 6 0 -0.248137 0.708859 -1.059319 9 1 0 0.044473 1.149967 -1.991615 10 6 0 1.154684 0.790893 1.282431 11 1 0 1.608847 1.070448 2.232502 12 1 0 0.184000 1.297391 1.231876 13 6 0 0.884286 -0.621754 1.339716 14 1 0 -0.196710 -0.746989 1.268451 15 1 0 1.208792 -0.981749 2.314771 16 6 0 1.245028 -1.398204 0.200320 17 1 0 1.271547 -2.518621 0.387155 18 6 0 1.687947 1.211071 0.061602 19 1 0 2.189293 2.301809 0.158642 20 6 0 2.615911 0.402197 -0.634117 21 1 0 3.429666 0.807743 -1.216774 22 6 0 2.350792 -0.978421 -0.578075 23 1 0 2.984474 -1.654697 -1.133237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561532 0.8047091 0.6141374 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 465.6050173909 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.004921 -0.001271 0.004776 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.582083797149E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0012 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 8 -0.013668971 -0.009803047 0.002967369 2 6 -0.038424108 0.024483448 -0.007886350 3 8 0.020613799 0.010781654 0.001480523 4 6 -0.022655907 0.035120813 -0.014047322 5 8 -0.023169108 -0.025061668 -0.001379367 6 6 -0.026285863 -0.074990678 0.031077532 7 1 0.004146746 0.008049307 0.000152440 8 6 0.079340732 0.053232530 0.009437860 9 1 -0.013374334 -0.008944504 -0.000257355 10 6 0.034779287 -0.049682823 0.015349307 11 1 -0.019933583 -0.011580104 0.021709209 12 1 0.021652033 -0.034878546 0.004211174 13 6 0.057163377 0.009329747 0.011476801 14 1 0.039996342 -0.016363517 0.006133195 15 1 0.007992266 0.018143148 0.022355652 16 6 -0.032280272 0.081641580 -0.017450338 17 1 0.003008104 -0.015333484 -0.017694355 18 6 -0.134758844 -0.009634244 -0.011312051 19 1 0.036944994 0.015281200 -0.031012217 20 6 0.040717751 0.015170724 -0.012359372 21 1 -0.010299615 -0.000290022 -0.004582223 22 6 -0.011799712 -0.027641852 -0.004224636 23 1 0.000294884 0.012970338 -0.004145476 ------------------------------------------------------------------- Cartesian Forces: Max 0.134758844 RMS 0.031533628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095991067 RMS 0.021160114 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 --- -0.40252 -0.01974 -0.00707 0.00221 0.00771 Eigenvalues --- 0.00834 0.01135 0.01213 0.01487 0.01996 Eigenvalues --- 0.02194 0.02435 0.02613 0.02641 0.02939 Eigenvalues --- 0.03144 0.03386 0.03727 0.04100 0.04432 Eigenvalues --- 0.04990 0.05121 0.05483 0.05968 0.06674 Eigenvalues --- 0.07285 0.07947 0.08271 0.09470 0.09989 Eigenvalues --- 0.10358 0.10612 0.10946 0.11055 0.14725 Eigenvalues --- 0.16289 0.17669 0.18444 0.19623 0.20201 Eigenvalues --- 0.21805 0.23332 0.28585 0.29340 0.30570 Eigenvalues --- 0.35054 0.38665 0.39364 0.39876 0.40456 Eigenvalues --- 0.40672 0.41507 0.42495 0.42890 0.45808 Eigenvalues --- 0.46634 0.53477 0.58957 0.69896 0.73074 Eigenvalues --- 0.89215 1.00416 1.09616 Eigenvectors required to have negative eigenvalues: A33 R10 A26 A7 D31 1 -0.44395 0.34696 -0.34425 -0.19087 -0.18003 R8 R22 R20 R24 A24 1 -0.16923 0.16708 0.16218 -0.14895 -0.14831 RFO step: Lambda0=1.637986979D-02 Lambda=-1.21219999D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.04008864 RMS(Int)= 0.00230094 Iteration 2 RMS(Cart)= 0.00426531 RMS(Int)= 0.00075580 Iteration 3 RMS(Cart)= 0.00002271 RMS(Int)= 0.00075578 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68109 -0.02212 0.00000 -0.00443 -0.00396 2.67713 R2 2.63811 -0.00632 0.00000 0.00409 0.00422 2.64233 R3 2.31290 -0.01418 0.00000 -0.00211 -0.00211 2.31079 R4 2.91287 -0.02492 0.00000 -0.05311 -0.05315 2.85972 R5 4.12029 -0.00795 0.00000 0.11580 0.11512 4.23541 R6 2.33143 -0.03302 0.00000 -0.00956 -0.00956 2.32187 R7 2.91252 -0.02213 0.00000 -0.03410 -0.03424 2.87828 R8 3.92061 -0.02487 0.00000 0.07163 0.07232 3.99293 R9 2.03739 0.00510 0.00000 0.00706 0.00706 2.04446 R10 2.87060 -0.06155 0.00000 -0.06706 -0.06740 2.80320 R11 2.02595 0.01073 0.00000 0.01008 0.01008 2.03604 R12 2.05889 0.02577 0.00000 0.01913 0.01913 2.07803 R13 2.07123 0.01824 0.00000 0.02305 0.02289 2.09412 R14 2.72013 0.07704 0.00000 0.04180 0.04181 2.76195 R15 2.63977 0.09599 0.00000 0.03688 0.03703 2.67680 R16 2.06085 0.00227 0.00000 0.02264 0.02284 2.08370 R17 2.05766 0.02652 0.00000 0.01783 0.01783 2.07549 R18 2.69326 0.07591 0.00000 0.03170 0.03159 2.72485 R19 2.14710 -0.01513 0.00000 -0.01641 -0.01641 2.13070 R20 2.67570 0.00194 0.00000 -0.02449 -0.02464 2.65106 R21 2.27590 -0.04327 0.00000 -0.05992 -0.05992 2.21598 R22 2.67209 0.00333 0.00000 -0.02533 -0.02521 2.64688 R23 2.04069 0.01073 0.00000 0.01024 0.01024 2.05093 R24 2.65877 -0.00578 0.00000 0.00669 0.00665 2.66541 R25 2.04152 0.01221 0.00000 0.01021 0.01021 2.05173 A1 1.90966 -0.00913 0.00000 -0.01192 -0.01250 1.89716 A2 2.13028 -0.01477 0.00000 -0.03124 -0.03141 2.09887 A3 1.94053 -0.00058 0.00000 -0.00695 -0.00687 1.93365 A4 1.79512 0.03535 0.00000 0.00050 -0.00135 1.79377 A5 2.21203 0.01540 0.00000 0.03830 0.03840 2.25042 A6 1.58359 -0.00093 0.00000 -0.04379 -0.04330 1.54029 A7 1.36899 -0.02999 0.00000 0.05516 0.05475 1.42374 A8 2.08897 -0.00562 0.00000 -0.01032 -0.01006 2.07892 A9 1.91980 -0.00212 0.00000 -0.00672 -0.00684 1.91296 A10 1.53794 0.01533 0.00000 -0.01746 -0.01800 1.51993 A11 2.27356 0.00811 0.00000 0.01703 0.01690 2.29046 A12 1.81816 -0.00508 0.00000 -0.02114 -0.02077 1.79739 A13 1.36980 -0.01615 0.00000 0.03863 0.03811 1.40791 A14 2.16994 -0.00792 0.00000 -0.00835 -0.00853 2.16140 A15 1.84935 0.00429 0.00000 0.00480 0.00513 1.85448 A16 2.09974 -0.00202 0.00000 0.01375 0.01383 2.11357 A17 1.80212 0.00873 0.00000 0.02038 0.02043 1.82255 A18 2.14117 -0.00470 0.00000 0.00243 0.00125 2.14242 A19 2.04179 -0.00385 0.00000 0.02058 0.02040 2.06219 A20 1.86588 0.00424 0.00000 -0.02531 -0.02468 1.84120 A21 1.87068 0.00721 0.00000 0.00456 0.00510 1.87578 A22 2.12444 0.00569 0.00000 -0.03932 -0.03981 2.08462 A23 1.86396 0.01192 0.00000 -0.00033 -0.00319 1.86077 A24 1.73024 -0.00981 0.00000 0.07035 0.07204 1.80228 A25 1.98415 -0.01736 0.00000 -0.00297 -0.00387 1.98029 A26 2.31146 -0.07459 0.00000 -0.12491 -0.12663 2.18483 A27 1.87161 0.00276 0.00000 -0.00183 -0.00388 1.86774 A28 1.87981 0.01133 0.00000 0.01016 0.01028 1.89009 A29 2.04350 -0.01693 0.00000 -0.00609 -0.00597 2.03753 A30 1.89226 0.00257 0.00000 -0.00821 -0.00692 1.88535 A31 1.70731 -0.00333 0.00000 0.04272 0.04325 1.75056 A32 2.04918 0.00346 0.00000 -0.03225 -0.03268 2.01650 A33 2.44954 -0.09390 0.00000 -0.10293 -0.10508 2.34446 A34 1.99509 -0.00417 0.00000 0.00009 -0.00054 1.99454 A35 2.06650 0.01029 0.00000 0.01406 0.01369 2.08019 A36 1.94392 0.00561 0.00000 0.01890 0.01884 1.96276 A37 1.94004 0.00418 0.00000 0.01759 0.01625 1.95629 A38 2.10419 0.00196 0.00000 0.01056 0.01007 2.11426 A39 1.85932 0.01139 0.00000 0.03287 0.03212 1.89143 A40 2.14739 -0.01018 0.00000 -0.00766 -0.00758 2.13981 A41 2.00212 0.01826 0.00000 0.02070 0.02054 2.02266 A42 2.13176 -0.00839 0.00000 -0.01356 -0.01353 2.11823 A43 2.04877 0.01135 0.00000 0.00620 0.00580 2.05456 A44 2.15915 -0.01110 0.00000 -0.00729 -0.00714 2.15201 A45 2.07519 -0.00033 0.00000 0.00092 0.00106 2.07625 D1 -3.12789 -0.00696 0.00000 0.02520 0.02534 -3.10254 D2 0.04030 -0.00924 0.00000 0.02042 0.02027 0.06057 D3 -1.39805 0.01072 0.00000 -0.03849 -0.03749 -1.43554 D4 3.10804 0.00564 0.00000 -0.01267 -0.01279 3.09525 D5 -0.07349 0.01448 0.00000 -0.01227 -0.01237 -0.08586 D6 1.27084 0.00328 0.00000 0.02322 0.02242 1.29326 D7 0.00936 0.00047 0.00000 -0.01942 -0.01938 -0.01002 D8 2.36252 -0.00005 0.00000 0.03770 0.03844 2.40096 D9 -3.10411 -0.00136 0.00000 -0.02311 -0.02361 -3.12772 D10 -0.75094 -0.00188 0.00000 0.03401 0.03421 -0.71674 D11 1.74513 0.02804 0.00000 0.00191 -0.00044 1.74469 D12 -2.18490 0.02752 0.00000 0.05903 0.05738 -2.12752 D13 1.55732 -0.00371 0.00000 0.07422 0.07398 1.63130 D14 -2.57587 -0.01350 0.00000 0.02955 0.02994 -2.54592 D15 -0.35153 0.00682 0.00000 0.07211 0.07113 -0.28040 D16 -2.47320 -0.00442 0.00000 -0.02170 -0.02194 -2.49514 D17 0.07822 -0.01340 0.00000 0.00030 0.00065 0.07887 D18 0.62292 0.00519 0.00000 -0.02217 -0.02238 0.60054 D19 -3.10884 -0.00379 0.00000 -0.00017 0.00021 -3.10863 D20 2.34923 -0.01540 0.00000 -0.01929 -0.01852 2.33072 D21 -1.38253 -0.02438 0.00000 0.00271 0.00408 -1.37845 D22 -2.07138 0.00487 0.00000 -0.01668 -0.01535 -2.08672 D23 2.11415 0.00706 0.00000 0.00110 0.00147 2.11563 D24 -0.13673 0.00098 0.00000 -0.02390 -0.02288 -0.15961 D25 -0.04991 0.00718 0.00000 0.01036 0.01024 -0.03967 D26 -2.45741 0.00860 0.00000 -0.03282 -0.03383 -2.49124 D27 2.53035 -0.00391 0.00000 0.02238 0.02300 2.55335 D28 0.12285 -0.00249 0.00000 -0.02080 -0.02107 0.10178 D29 -3.07146 -0.02940 0.00000 -0.07207 -0.07020 3.14152 D30 -1.07352 -0.01353 0.00000 -0.07890 -0.07720 -1.15073 D31 0.99056 -0.03273 0.00000 -0.05208 -0.05011 0.94045 D32 2.03940 0.01057 0.00000 0.00431 0.00492 2.04432 D33 0.00598 0.00043 0.00000 0.00966 0.00979 0.01577 D34 -2.34865 -0.00020 0.00000 0.05260 0.05265 -2.29599 D35 0.04471 -0.00336 0.00000 0.03137 0.03232 0.07703 D36 -1.98871 -0.01350 0.00000 0.03672 0.03719 -1.95152 D37 1.93985 -0.01412 0.00000 0.07966 0.08005 2.01990 D38 -1.84497 0.00962 0.00000 -0.05051 -0.04998 -1.89495 D39 2.40480 -0.00052 0.00000 -0.04515 -0.04511 2.35968 D40 0.05017 -0.00115 0.00000 -0.00221 -0.00225 0.04792 D41 -0.57452 -0.01124 0.00000 -0.06901 -0.06842 -0.64293 D42 1.61849 0.01144 0.00000 0.00645 0.00720 1.62569 D43 1.45822 -0.01063 0.00000 -0.06618 -0.06563 1.39258 D44 -2.63196 0.01205 0.00000 0.00928 0.00998 -2.62198 D45 -2.85337 -0.00853 0.00000 -0.02933 -0.03018 -2.88355 D46 -0.66037 0.01416 0.00000 0.04613 0.04544 -0.61493 D47 1.60777 -0.00381 0.00000 0.02718 0.02694 1.63471 D48 -2.65022 0.01219 0.00000 0.03395 0.03345 -2.61678 D49 -0.51433 0.01541 0.00000 0.01538 0.01506 -0.49926 D50 2.87386 0.00805 0.00000 0.01368 0.01445 2.88831 D51 0.52907 -0.00802 0.00000 -0.03344 -0.03276 0.49631 D52 -1.42028 0.00286 0.00000 0.03573 0.03468 -1.38559 D53 2.51812 -0.01320 0.00000 -0.01139 -0.01253 2.50559 D54 0.59556 0.00519 0.00000 0.04038 0.04005 0.63560 D55 -1.74923 -0.01088 0.00000 -0.00673 -0.00717 -1.75640 D56 -0.53014 -0.00285 0.00000 0.02504 0.02476 -0.50537 D57 2.62530 0.00442 0.00000 0.04018 0.04026 2.66556 D58 -2.89651 -0.01424 0.00000 -0.01288 -0.01349 -2.90999 D59 0.25892 -0.00697 0.00000 0.00226 0.00201 0.26093 D60 -2.53961 -0.00957 0.00000 -0.05234 -0.05226 -2.59187 D61 0.66720 -0.00407 0.00000 -0.04300 -0.04261 0.62459 D62 -0.30964 0.00916 0.00000 0.01371 0.01411 -0.29553 D63 2.89717 0.01466 0.00000 0.02306 0.02376 2.92093 D64 -0.04735 0.00037 0.00000 0.00719 0.00738 -0.03997 D65 3.08109 -0.00664 0.00000 -0.00727 -0.00750 3.07360 D66 -3.12437 0.00590 0.00000 0.01622 0.01667 -3.10770 D67 0.00407 -0.00111 0.00000 0.00176 0.00180 0.00587 Item Value Threshold Converged? Maximum Force 0.095991 0.000450 NO RMS Force 0.021160 0.000300 NO Maximum Displacement 0.158939 0.001800 NO RMS Displacement 0.042376 0.001200 NO Predicted change in Energy=-4.163016D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.632326 0.708502 -3.531072 2 6 0 -9.946885 0.182249 -3.575472 3 8 0 -10.127692 -1.026870 -3.550487 4 6 0 -8.708478 2.104648 -3.520889 5 8 0 -7.672318 2.759234 -3.433994 6 6 0 -10.159365 2.538513 -3.683923 7 1 0 -10.468760 3.404973 -4.253122 8 6 0 -10.967434 1.294544 -3.682021 9 1 0 -11.820902 1.241711 -4.337493 10 6 0 -11.140269 1.083939 -0.953222 11 1 0 -11.279056 0.784387 0.095694 12 1 0 -10.581665 0.252426 -1.427109 13 6 0 -10.251602 2.244242 -0.964379 14 1 0 -9.340928 1.947905 -1.510896 15 1 0 -9.967349 2.470764 0.072036 16 6 0 -10.670530 3.374775 -1.755297 17 1 0 -10.105980 4.326529 -1.539104 18 6 0 -12.273115 1.233127 -1.790408 19 1 0 -13.099031 0.432779 -1.561487 20 6 0 -12.896358 2.477191 -1.950854 21 1 0 -13.961643 2.578533 -2.131932 22 6 0 -12.040693 3.598459 -1.957037 23 1 0 -12.463343 4.581285 -2.142036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.416679 0.000000 3 O 2.290854 1.222818 0.000000 4 C 1.398258 2.287411 3.438233 0.000000 5 O 2.266394 3.440134 4.514091 1.228682 0.000000 6 C 2.388337 2.368310 3.568020 1.523120 2.509300 7 H 3.341378 3.334294 4.500140 2.307727 2.984633 8 C 2.412253 1.513299 2.472131 2.405226 3.614502 9 H 3.331913 2.283654 2.938163 3.331469 4.508872 10 C 3.616082 3.018842 3.496657 3.680811 4.581214 11 H 4.490476 3.951546 4.230948 4.629323 5.419157 12 H 2.904237 2.241280 2.520203 3.365037 4.333125 13 C 3.401245 3.341029 4.171748 2.989391 3.607896 14 H 2.473732 2.783379 3.691641 2.112967 2.672230 15 H 4.227321 4.306047 5.038038 3.824644 4.200312 16 C 3.796929 3.745520 4.784544 2.929195 3.490872 17 H 4.385170 4.620299 5.718830 3.288957 3.459730 18 C 4.069458 3.114826 3.578868 4.057184 5.118369 19 H 4.889453 3.748990 3.862065 5.090320 6.194182 20 C 4.879275 4.074989 4.743710 4.488000 5.437816 21 H 5.818611 4.893288 5.450725 5.454311 6.425234 22 C 4.737764 4.321326 5.252840 3.972501 4.687046 23 H 5.621794 5.266766 6.236217 4.704676 5.286108 6 7 8 9 10 6 C 0.000000 7 H 1.081880 0.000000 8 C 1.483387 2.242486 0.000000 9 H 2.206706 2.552471 1.077424 0.000000 10 C 3.245718 4.089922 2.742366 3.455640 0.000000 11 H 4.314646 5.141619 3.824723 4.489531 1.099644 12 H 3.240023 4.235287 2.513854 3.314322 1.108161 13 C 2.736974 3.494321 2.966466 3.853008 1.461560 14 H 2.395977 3.303763 2.790374 3.826046 2.072454 15 H 3.761474 4.453217 4.059139 4.938641 2.085709 16 C 2.163382 2.506142 2.850926 3.541335 2.472228 17 H 2.792866 2.889077 3.811447 4.504225 3.453607 18 C 3.123679 3.746675 2.299299 2.586931 1.416502 19 H 4.192909 4.795536 3.127781 3.161360 2.151917 20 C 3.240127 3.471952 2.848920 2.894661 2.453624 21 H 4.107018 4.169255 3.607865 3.351771 3.403427 22 C 2.764962 2.789340 3.071723 3.356954 2.853282 23 H 3.443638 3.133489 3.925807 4.047903 3.923676 11 12 13 14 15 11 H 0.000000 12 H 1.757346 0.000000 13 C 2.076196 2.071326 0.000000 14 H 2.773309 2.102641 1.102644 0.000000 15 H 2.136587 2.746970 1.098302 1.780859 0.000000 16 C 3.241386 3.140808 1.441928 1.965587 2.156582 17 H 4.073750 4.103308 2.165048 2.498790 2.461473 18 C 2.178739 1.988658 2.406489 3.030966 3.212009 19 H 2.486401 2.527393 3.427213 4.052346 4.077894 20 C 3.109600 3.252952 2.832337 3.621435 3.559666 21 H 3.921422 4.163148 3.903759 4.704719 4.563275 22 C 3.565501 3.688567 2.453593 3.195638 3.112489 23 H 4.563596 4.773977 3.426433 4.133099 3.947961 16 17 18 19 20 16 C 0.000000 17 H 1.127515 0.000000 18 C 2.675102 3.785335 0.000000 19 H 3.819754 4.911226 1.172647 0.000000 20 C 2.407948 3.372803 1.400668 2.091005 0.000000 21 H 3.406946 4.274702 2.185837 2.381967 1.085307 22 C 1.402883 2.108996 2.382558 3.361261 1.410477 23 H 2.195316 2.446546 3.371942 4.236890 2.156679 21 22 23 21 H 0.000000 22 C 2.181946 0.000000 23 H 2.501204 1.085728 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 8 0 -2.228347 0.186586 0.219171 2 6 0 -1.394795 1.232148 -0.248771 3 8 0 -1.670776 2.397535 -0.001803 4 6 0 -1.664312 -1.037337 -0.153663 5 8 0 -2.210144 -2.079656 0.200311 6 6 0 -0.438114 -0.791262 -1.023019 7 1 0 -0.163447 -1.410655 -1.866450 8 6 0 -0.240059 0.678494 -1.055074 9 1 0 0.095655 1.126279 -1.975741 10 6 0 1.165778 0.817124 1.295452 11 1 0 1.685525 1.098506 2.222763 12 1 0 0.192101 1.345125 1.329942 13 6 0 0.869317 -0.611853 1.374784 14 1 0 -0.228445 -0.714773 1.362540 15 1 0 1.235013 -0.986741 2.340182 16 6 0 1.216032 -1.411187 0.225866 17 1 0 1.214308 -2.522446 0.416635 18 6 0 1.705885 1.212600 0.047109 19 1 0 2.188329 2.280386 0.093788 20 6 0 2.565798 0.370598 -0.669447 21 1 0 3.358314 0.749587 -1.306767 22 6 0 2.284040 -1.009172 -0.590113 23 1 0 2.879362 -1.701904 -1.177070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541459 0.8185858 0.6255749 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 466.7163382936 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.004880 -0.001316 0.004722 Ang= 0.79 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) = 0.183586461716E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0004 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 8 -0.008895123 -0.007379450 0.004135545 2 6 -0.026816331 0.012007917 -0.004405861 3 8 0.015538912 0.006669450 0.000522072 4 6 -0.016424488 0.026321757 -0.011220310 5 8 -0.014172076 -0.017540629 -0.000778397 6 6 -0.023176444 -0.058223473 0.020376604 7 1 0.003922640 0.007281425 0.000998548 8 6 0.057625936 0.046216613 -0.000625557 9 1 -0.011521718 -0.008287067 0.002154417 10 6 0.033360143 -0.036191970 0.008746280 11 1 -0.017831698 -0.006984439 0.014541263 12 1 0.012087755 -0.023607976 0.003898337 13 6 0.043993822 0.003247824 0.004849767 14 1 0.028605804 -0.011319069 0.008218749 15 1 0.004744267 0.014218931 0.015128571 16 6 -0.024577404 0.061217857 -0.004461003 17 1 0.004874975 -0.012016657 -0.015795209 18 6 -0.101260662 -0.006087270 0.000431911 19 1 0.029077506 0.007750973 -0.025826433 20 6 0.031316889 0.015289122 -0.010145543 21 1 -0.007181816 -0.000229503 -0.004259642 22 6 -0.014019838 -0.021561103 -0.002729892 23 1 0.000728950 0.009206736 -0.003754218 ------------------------------------------------------------------- Cartesian Forces: Max 0.101260662 RMS 0.023784528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068444063 RMS 0.015038611 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 --- -0.39926 -0.01387 0.00075 0.00551 0.00770 Eigenvalues --- 0.00836 0.01134 0.01215 0.01471 0.01986 Eigenvalues --- 0.02191 0.02485 0.02611 0.02674 0.02939 Eigenvalues --- 0.03145 0.03416 0.03743 0.04061 0.04422 Eigenvalues --- 0.04960 0.05110 0.05465 0.05951 0.06658 Eigenvalues --- 0.07275 0.07941 0.08256 0.09445 0.09966 Eigenvalues --- 0.10409 0.10606 0.10932 0.11046 0.14747 Eigenvalues --- 0.16292 0.17644 0.18464 0.19781 0.20213 Eigenvalues --- 0.21762 0.23306 0.28562 0.29314 0.30512 Eigenvalues --- 0.35093 0.38616 0.39363 0.39866 0.40453 Eigenvalues --- 0.40680 0.41522 0.42502 0.42903 0.45778 Eigenvalues --- 0.46594 0.54102 0.58961 0.69874 0.73044 Eigenvalues --- 0.89427 1.00431 1.09623 Eigenvectors required to have negative eigenvalues: A33 A26 R10 A7 D31 1 -0.45397 -0.35608 0.34326 -0.18868 -0.17750 R22 R8 R20 R24 A24 1 0.16591 -0.16402 0.16059 -0.14672 -0.13953 RFO step: Lambda0=7.591559795D-03 Lambda=-7.87884521D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.04792983 RMS(Int)= 0.00184250 Iteration 2 RMS(Cart)= 0.00349276 RMS(Int)= 0.00067743 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00067742 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67713 -0.01452 0.00000 -0.01268 -0.01283 2.66431 R2 2.64233 -0.00295 0.00000 0.00304 0.00288 2.64521 R3 2.31079 -0.00888 0.00000 -0.00395 -0.00395 2.30684 R4 2.85972 -0.01321 0.00000 -0.00628 -0.00609 2.85363 R5 4.23541 -0.00466 0.00000 -0.02525 -0.02667 4.20874 R6 2.32187 -0.02135 0.00000 -0.00834 -0.00834 2.31353 R7 2.87828 -0.01312 0.00000 -0.02328 -0.02380 2.85448 R8 3.99293 -0.01340 0.00000 0.06165 0.06309 4.05602 R9 2.04446 0.00418 0.00000 0.01119 0.01119 2.05564 R10 2.80320 -0.04694 0.00000 -0.15361 -0.15422 2.64898 R11 2.03604 0.00822 0.00000 0.01114 0.01114 2.04717 R12 2.07803 0.01802 0.00000 0.01061 0.01061 2.08864 R13 2.09412 0.01252 0.00000 0.01123 0.01061 2.10473 R14 2.76195 0.05476 0.00000 0.03576 0.03659 2.79853 R15 2.67680 0.06844 0.00000 0.03776 0.03779 2.71459 R16 2.08370 0.00269 0.00000 0.02897 0.03006 2.11376 R17 2.07549 0.01844 0.00000 0.01404 0.01404 2.08953 R18 2.72485 0.05382 0.00000 0.03378 0.03369 2.75854 R19 2.13070 -0.01073 0.00000 -0.01478 -0.01478 2.11592 R20 2.65106 0.00472 0.00000 -0.00509 -0.00504 2.64603 R21 2.21598 -0.03081 0.00000 -0.06253 -0.06253 2.15345 R22 2.64688 0.00578 0.00000 -0.01577 -0.01576 2.63112 R23 2.05093 0.00774 0.00000 0.00892 0.00892 2.05985 R24 2.66541 -0.00656 0.00000 -0.00607 -0.00600 2.65942 R25 2.05173 0.00869 0.00000 0.00907 0.00907 2.06080 A1 1.89716 -0.00667 0.00000 -0.01775 -0.01861 1.87855 A2 2.09887 -0.01051 0.00000 -0.01157 -0.01159 2.08728 A3 1.93365 -0.00134 0.00000 -0.02487 -0.02441 1.90924 A4 1.79377 0.02252 0.00000 0.01975 0.01776 1.81153 A5 2.25042 0.01188 0.00000 0.03622 0.03576 2.28618 A6 1.54029 -0.00004 0.00000 0.00661 0.00838 1.54867 A7 1.42374 -0.01843 0.00000 -0.00896 -0.00942 1.41432 A8 2.07892 -0.00459 0.00000 -0.01834 -0.01862 2.06029 A9 1.91296 -0.00187 0.00000 -0.00269 -0.00259 1.91037 A10 1.51993 0.00957 0.00000 -0.01870 -0.01902 1.50092 A11 2.29046 0.00670 0.00000 0.02119 0.02135 2.31181 A12 1.79739 -0.00521 0.00000 -0.04202 -0.04223 1.75516 A13 1.40791 -0.00792 0.00000 0.05861 0.05824 1.46615 A14 2.16140 -0.00699 0.00000 -0.03431 -0.03378 2.12763 A15 1.85448 0.00378 0.00000 0.01025 0.00994 1.86443 A16 2.11357 -0.00032 0.00000 0.01464 0.01468 2.12824 A17 1.82255 0.00696 0.00000 0.03620 0.03616 1.85871 A18 2.14242 -0.00483 0.00000 -0.02965 -0.03147 2.11095 A19 2.06219 -0.00065 0.00000 0.03264 0.03340 2.09559 A20 1.84120 0.00293 0.00000 0.03509 0.03479 1.87599 A21 1.87578 0.00655 0.00000 0.02083 0.02127 1.89705 A22 2.08462 0.00186 0.00000 -0.02523 -0.02531 2.05931 A23 1.86077 0.00806 0.00000 -0.00680 -0.00773 1.85305 A24 1.80228 -0.00597 0.00000 -0.03263 -0.03208 1.77021 A25 1.98029 -0.01188 0.00000 0.00943 0.00914 1.98943 A26 2.18483 -0.05215 0.00000 0.04845 0.04540 2.23022 A27 1.86774 0.00068 0.00000 0.00723 0.00764 1.87538 A28 1.89009 0.00923 0.00000 0.01724 0.01687 1.90696 A29 2.03753 -0.01209 0.00000 -0.02559 -0.02570 2.01183 A30 1.88535 0.00209 0.00000 -0.03162 -0.03133 1.85402 A31 1.75056 -0.00066 0.00000 0.04612 0.04616 1.79672 A32 2.01650 0.00081 0.00000 -0.01222 -0.01217 2.00433 A33 2.34446 -0.06793 0.00000 -0.15277 -0.15215 2.19230 A34 1.99454 -0.00332 0.00000 -0.00400 -0.00421 1.99033 A35 2.08019 0.00748 0.00000 0.01144 0.01131 2.09150 A36 1.96276 0.00522 0.00000 0.00754 0.00756 1.97033 A37 1.95629 0.00305 0.00000 0.01671 0.01525 1.97154 A38 2.11426 0.00076 0.00000 0.00649 0.00587 2.12013 A39 1.89143 0.00972 0.00000 0.03857 0.03771 1.92915 A40 2.13981 -0.00743 0.00000 -0.00611 -0.00612 2.13369 A41 2.02266 0.01333 0.00000 0.01040 0.01035 2.03301 A42 2.11823 -0.00618 0.00000 -0.00517 -0.00521 2.11302 A43 2.05456 0.00765 0.00000 0.00660 0.00661 2.06118 A44 2.15201 -0.00807 0.00000 -0.01310 -0.01314 2.13887 A45 2.07625 0.00026 0.00000 0.00617 0.00611 2.08236 D1 -3.10254 -0.00402 0.00000 0.00587 0.00600 -3.09654 D2 0.06057 -0.00549 0.00000 0.01496 0.01416 0.07472 D3 -1.43554 0.00663 0.00000 0.02247 0.02326 -1.41227 D4 3.09525 0.00365 0.00000 0.00280 0.00252 3.09776 D5 -0.08586 0.00930 0.00000 0.00695 0.00645 -0.07941 D6 1.29326 0.00462 0.00000 0.06293 0.06193 1.35519 D7 -0.01002 -0.00055 0.00000 -0.03086 -0.03079 -0.04081 D8 2.40096 0.00178 0.00000 0.03467 0.03473 2.43569 D9 -3.12772 -0.00180 0.00000 -0.01991 -0.02050 3.13497 D10 -0.71674 0.00052 0.00000 0.04562 0.04502 -0.67172 D11 1.74469 0.01711 0.00000 -0.01090 -0.01298 1.73171 D12 -2.12752 0.01943 0.00000 0.05463 0.05254 -2.07498 D13 1.63130 -0.00266 0.00000 -0.07859 -0.07908 1.55223 D14 -2.54592 -0.01126 0.00000 -0.08693 -0.08696 -2.63288 D15 -0.28040 0.00391 0.00000 -0.04982 -0.05061 -0.33101 D16 -2.49514 -0.00373 0.00000 -0.01705 -0.01743 -2.51258 D17 0.07887 -0.00906 0.00000 -0.02502 -0.02473 0.05414 D18 0.60054 0.00245 0.00000 -0.01355 -0.01409 0.58645 D19 -3.10863 -0.00288 0.00000 -0.02152 -0.02138 -3.13001 D20 2.33072 -0.01147 0.00000 -0.01950 -0.01911 2.31161 D21 -1.37845 -0.01680 0.00000 -0.02747 -0.02641 -1.40486 D22 -2.08672 0.00299 0.00000 -0.04199 -0.04101 -2.12773 D23 2.11563 0.00582 0.00000 -0.01574 -0.01620 2.09943 D24 -0.15961 0.00013 0.00000 -0.04787 -0.04713 -0.20674 D25 -0.03967 0.00540 0.00000 0.03212 0.03212 -0.00755 D26 -2.49124 0.00554 0.00000 0.00192 0.00014 -2.49110 D27 2.55335 -0.00245 0.00000 0.00502 0.00557 2.55892 D28 0.10178 -0.00232 0.00000 -0.02518 -0.02641 0.07537 D29 3.14152 -0.02219 0.00000 0.01824 0.01881 -3.12286 D30 -1.15073 -0.00995 0.00000 0.05465 0.05563 -1.09510 D31 0.94045 -0.02270 0.00000 0.04670 0.04783 0.98828 D32 2.04432 0.00827 0.00000 -0.07638 -0.07610 1.96822 D33 0.01577 0.00083 0.00000 -0.05190 -0.05195 -0.03619 D34 -2.29599 0.00155 0.00000 -0.02800 -0.02785 -2.32384 D35 0.07703 -0.00181 0.00000 -0.12280 -0.12233 -0.04530 D36 -1.95152 -0.00926 0.00000 -0.09833 -0.09819 -2.04971 D37 2.01990 -0.00853 0.00000 -0.07443 -0.07408 1.94582 D38 -1.89495 0.00658 0.00000 -0.08428 -0.08382 -1.97877 D39 2.35968 -0.00086 0.00000 -0.05981 -0.05968 2.30001 D40 0.04792 -0.00014 0.00000 -0.03590 -0.03557 0.01235 D41 -0.64293 -0.01036 0.00000 -0.02170 -0.02183 -0.66477 D42 1.62569 0.00906 0.00000 0.06411 0.06416 1.68985 D43 1.39258 -0.01010 0.00000 -0.01532 -0.01466 1.37793 D44 -2.62198 0.00932 0.00000 0.07049 0.07134 -2.55065 D45 -2.88355 -0.00956 0.00000 -0.03822 -0.03839 -2.92193 D46 -0.61493 0.00986 0.00000 0.04759 0.04761 -0.56732 D47 1.63471 -0.00373 0.00000 0.01838 0.01898 1.65369 D48 -2.61678 0.00843 0.00000 0.02629 0.02666 -2.59011 D49 -0.49926 0.00988 0.00000 0.02217 0.02191 -0.47736 D50 2.88831 0.00805 0.00000 0.03545 0.03548 2.92379 D51 0.49631 -0.00595 0.00000 0.01338 0.01347 0.50977 D52 -1.38559 0.00316 0.00000 0.06256 0.06239 -1.32321 D53 2.50559 -0.01084 0.00000 0.04049 0.04037 2.54596 D54 0.63560 0.00558 0.00000 0.04817 0.04804 0.68364 D55 -1.75640 -0.00842 0.00000 0.02610 0.02603 -1.73037 D56 -0.50537 -0.00183 0.00000 -0.00321 -0.00343 -0.50880 D57 2.66556 0.00448 0.00000 0.01010 0.01000 2.67556 D58 -2.90999 -0.01216 0.00000 -0.02027 -0.02049 -2.93049 D59 0.26093 -0.00585 0.00000 -0.00695 -0.00707 0.25387 D60 -2.59187 -0.00829 0.00000 -0.04251 -0.04267 -2.63454 D61 0.62459 -0.00400 0.00000 -0.02908 -0.02899 0.59560 D62 -0.29553 0.00782 0.00000 0.03183 0.03229 -0.26324 D63 2.92093 0.01212 0.00000 0.04526 0.04597 2.96690 D64 -0.03997 0.00100 0.00000 0.00185 0.00187 -0.03810 D65 3.07360 -0.00518 0.00000 -0.01121 -0.01145 3.06215 D66 -3.10770 0.00531 0.00000 0.01515 0.01543 -3.09227 D67 0.00587 -0.00087 0.00000 0.00210 0.00211 0.00798 Item Value Threshold Converged? Maximum Force 0.068444 0.000450 NO RMS Force 0.015039 0.000300 NO Maximum Displacement 0.166273 0.001800 NO RMS Displacement 0.049252 0.001200 NO Predicted change in Energy=-3.047102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.640650 0.749205 -3.536726 2 6 0 -9.935943 0.194349 -3.583008 3 8 0 -10.073027 -1.018577 -3.569140 4 6 0 -8.776864 2.141986 -3.505041 5 8 0 -7.760057 2.817912 -3.415283 6 6 0 -10.235610 2.508169 -3.645248 7 1 0 -10.556748 3.389375 -4.196296 8 6 0 -10.953747 1.305035 -3.686822 9 1 0 -11.817442 1.210532 -4.333874 10 6 0 -11.143410 1.069878 -0.934283 11 1 0 -11.299072 0.749229 0.111925 12 1 0 -10.611586 0.245381 -1.461411 13 6 0 -10.220631 2.228118 -0.943417 14 1 0 -9.270167 1.895932 -1.430685 15 1 0 -9.957968 2.493425 0.097385 16 6 0 -10.639365 3.351905 -1.775677 17 1 0 -10.054831 4.290943 -1.601779 18 6 0 -12.301669 1.239463 -1.766869 19 1 0 -13.104394 0.453148 -1.577309 20 6 0 -12.880199 2.490878 -1.961404 21 1 0 -13.943540 2.614545 -2.166760 22 6 0 -12.002434 3.590532 -1.989474 23 1 0 -12.396368 4.582481 -2.213309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409891 0.000000 3 O 2.275479 1.220726 0.000000 4 C 1.399785 2.267782 3.416622 0.000000 5 O 2.251609 3.412579 4.482426 1.224267 0.000000 6 C 2.376895 2.333975 3.531312 1.510526 2.505431 7 H 3.328207 3.312056 4.478544 2.280745 2.959397 8 C 2.383672 1.510075 2.487708 2.339305 3.544317 9 H 3.307608 2.266377 2.932017 3.286287 4.459804 10 C 3.624823 3.039782 3.528433 3.654962 4.545114 11 H 4.514406 3.977254 4.263633 4.624257 5.407890 12 H 2.906090 2.227167 2.515981 3.337624 4.308915 13 C 3.377688 3.344355 4.178186 2.941734 3.537288 14 H 2.479250 2.823321 3.702963 2.146355 2.658779 15 H 4.240801 4.339532 5.078465 3.807360 4.156314 16 C 3.724272 3.705592 4.757979 2.814873 3.356169 17 H 4.276428 4.552087 5.662318 3.142232 3.274844 18 C 4.095828 3.160267 3.648805 4.032374 5.082815 19 H 4.883848 3.758841 3.914403 5.029497 6.126352 20 C 4.846528 4.070907 4.772976 4.397942 5.332594 21 H 5.785926 4.891211 5.490639 5.358064 6.311547 22 C 4.665696 4.282966 5.240405 3.847015 4.541765 23 H 5.527283 5.213969 6.213537 4.552515 5.104295 6 7 8 9 10 6 C 0.000000 7 H 1.087800 0.000000 8 C 1.401777 2.182120 0.000000 9 H 2.158764 2.521039 1.083317 0.000000 10 C 3.200330 4.045364 2.769069 3.468620 0.000000 11 H 4.282660 5.107073 3.854692 4.499627 1.105260 12 H 3.167129 4.167409 2.488452 3.261387 1.113775 13 C 2.716348 3.470262 2.985936 3.883361 1.480920 14 H 2.492229 3.396214 2.876414 3.922613 2.106613 15 H 3.752946 4.426846 4.089507 4.973883 2.120400 16 C 2.090503 2.422318 2.817976 3.538038 2.483878 17 H 2.717854 2.792180 3.751147 4.478848 3.464941 18 C 3.067006 3.683612 2.346788 2.612438 1.436497 19 H 4.090159 4.687326 3.130661 3.135048 2.153903 20 C 3.135200 3.346710 2.845085 2.897819 2.467925 21 H 3.993243 4.023648 3.600593 3.344837 3.427203 22 C 2.652313 2.645853 3.033848 3.345869 2.864445 23 H 3.319954 2.956340 3.872215 4.025170 3.942612 11 12 13 14 15 11 H 0.000000 12 H 1.789382 0.000000 13 C 2.112793 2.086243 0.000000 14 H 2.794823 2.127127 1.118553 0.000000 15 H 2.200226 2.812608 1.105734 1.779064 0.000000 16 C 3.282100 3.122503 1.459758 2.028197 2.170174 17 H 4.126580 4.086105 2.171677 2.526074 2.475401 18 C 2.185268 1.984410 2.446678 3.119933 3.246659 19 H 2.490053 2.504135 3.445059 4.099320 4.106985 20 C 3.135601 3.230921 2.859833 3.697020 3.574640 21 H 3.957906 4.148779 3.937759 4.785251 4.585390 22 C 3.603277 3.661057 2.474920 3.263311 3.120651 23 H 4.615691 4.749867 3.448114 4.195615 3.955915 16 17 18 19 20 16 C 0.000000 17 H 1.119694 0.000000 18 C 2.688074 3.793029 0.000000 19 H 3.810316 4.901950 1.139557 0.000000 20 C 2.407737 3.369313 1.392329 2.085698 0.000000 21 H 3.407964 4.272186 2.178647 2.392332 1.090027 22 C 1.400217 2.105716 2.380467 3.350728 1.407302 23 H 2.189269 2.437573 3.374026 4.237592 2.161563 21 22 23 21 H 0.000000 22 C 2.179880 0.000000 23 H 2.503733 1.090527 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 8 0 -2.218342 0.133208 0.211301 2 6 0 -1.425973 1.202730 -0.253525 3 8 0 -1.756216 2.350933 -0.003039 4 6 0 -1.584513 -1.057658 -0.162190 5 8 0 -2.091813 -2.114742 0.190015 6 6 0 -0.372329 -0.739418 -1.005411 7 1 0 -0.070113 -1.369889 -1.838766 8 6 0 -0.269447 0.657625 -1.057038 9 1 0 0.053937 1.144724 -1.969033 10 6 0 1.160486 0.857737 1.305797 11 1 0 1.684887 1.178095 2.224478 12 1 0 0.177884 1.381562 1.281381 13 6 0 0.854975 -0.587349 1.413090 14 1 0 -0.256538 -0.690884 1.483653 15 1 0 1.262586 -0.976688 2.364360 16 6 0 1.183294 -1.382892 0.234017 17 1 0 1.154339 -2.488702 0.407396 18 6 0 1.720319 1.243873 0.040487 19 1 0 2.157440 2.296213 0.050341 20 6 0 2.537874 0.382276 -0.686035 21 1 0 3.317701 0.746336 -1.354980 22 6 0 2.236875 -0.989783 -0.600273 23 1 0 2.799486 -1.698801 -1.208559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571101 0.8329671 0.6379393 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 468.3585896888 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.001658 -0.000230 -0.009704 Ang= 1.13 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) = -0.632528735593E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9999 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 8 -0.002890761 -0.006468658 0.004309315 2 6 -0.023640329 0.005711637 -0.004139869 3 8 0.010645013 0.003453537 0.000472211 4 6 -0.002279726 0.020454170 -0.007541748 5 8 -0.006345880 -0.009847007 -0.000660959 6 6 0.008498198 -0.000575321 0.005503948 7 1 0.003833867 0.007838692 0.000486259 8 6 0.011582011 -0.007650958 -0.007272808 9 1 -0.011372902 -0.008483619 0.005278969 10 6 0.028732493 -0.024396184 -0.003528814 11 1 -0.013621629 -0.004322918 0.008495627 12 1 0.010580988 -0.020622531 0.008027339 13 6 0.032144462 -0.001467918 -0.000577229 14 1 0.014975659 -0.006395511 0.009502371 15 1 0.000548363 0.011712485 0.009506013 16 6 -0.021675996 0.045339360 0.008620956 17 1 0.006500108 -0.009080836 -0.013833066 18 6 -0.074730785 0.005213931 0.013040718 19 1 0.018457484 -0.001256899 -0.020569524 20 6 0.022056173 0.007525882 -0.009650548 21 1 -0.004529669 -0.000198442 -0.003817104 22 6 -0.008612557 -0.012430047 0.001709020 23 1 0.001145415 0.005947154 -0.003361077 ------------------------------------------------------------------- Cartesian Forces: Max 0.074730785 RMS 0.015426055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046600238 RMS 0.008699095 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 --- -0.40017 -0.03528 0.00154 0.00506 0.00771 Eigenvalues --- 0.00845 0.01167 0.01215 0.01473 0.01960 Eigenvalues --- 0.02183 0.02469 0.02609 0.02666 0.02949 Eigenvalues --- 0.03139 0.03416 0.03660 0.03975 0.04448 Eigenvalues --- 0.05093 0.05225 0.05601 0.06339 0.06842 Eigenvalues --- 0.07288 0.07997 0.08583 0.09452 0.10020 Eigenvalues --- 0.10341 0.10640 0.11017 0.11289 0.14819 Eigenvalues --- 0.16258 0.17608 0.18477 0.20111 0.21211 Eigenvalues --- 0.23028 0.26903 0.28553 0.29315 0.30500 Eigenvalues --- 0.36584 0.38591 0.39467 0.39868 0.40457 Eigenvalues --- 0.40693 0.41723 0.42485 0.42923 0.46049 Eigenvalues --- 0.46931 0.55726 0.59182 0.69863 0.73005 Eigenvalues --- 0.89388 1.00475 1.09633 Eigenvectors required to have negative eigenvalues: A33 A26 R10 A7 D31 1 0.44661 0.36144 -0.32688 0.18793 0.17887 R22 R8 R20 R24 A24 1 -0.16633 0.16242 -0.16114 0.14809 0.14235 RFO step: Lambda0=2.136836950D-03 Lambda=-5.73942090D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.04171452 RMS(Int)= 0.00157023 Iteration 2 RMS(Cart)= 0.00288022 RMS(Int)= 0.00056352 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00056351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66431 -0.00124 0.00000 0.00554 0.00535 2.66966 R2 2.64521 0.00384 0.00000 0.01000 0.01003 2.65524 R3 2.30684 -0.00462 0.00000 -0.00024 -0.00024 2.30660 R4 2.85363 -0.00779 0.00000 -0.03830 -0.03797 2.81566 R5 4.20874 -0.00167 0.00000 0.02210 0.02139 4.23013 R6 2.31353 -0.01076 0.00000 -0.00328 -0.00328 2.31025 R7 2.85448 -0.00548 0.00000 -0.03776 -0.03805 2.81643 R8 4.05602 0.00192 0.00000 0.13733 0.13796 4.19399 R9 2.05564 0.00497 0.00000 0.00637 0.00637 2.06202 R10 2.64898 0.01618 0.00000 0.10875 0.10881 2.75779 R11 2.04717 0.00665 0.00000 0.00533 0.00533 2.05250 R12 2.08864 0.01121 0.00000 0.01246 0.01246 2.10109 R13 2.10473 0.01096 0.00000 0.00960 0.00894 2.11368 R14 2.79853 0.03889 0.00000 0.03157 0.03170 2.83023 R15 2.71459 0.04660 0.00000 0.03243 0.03248 2.74706 R16 2.11376 0.00593 0.00000 0.02102 0.02172 2.13548 R17 2.08953 0.01189 0.00000 0.01489 0.01489 2.10442 R18 2.75854 0.03268 0.00000 0.02010 0.02005 2.77859 R19 2.11592 -0.00637 0.00000 -0.01504 -0.01504 2.10088 R20 2.64603 0.00217 0.00000 -0.01344 -0.01341 2.63262 R21 2.15345 -0.01556 0.00000 -0.04869 -0.04869 2.10476 R22 2.63112 0.00420 0.00000 -0.01604 -0.01605 2.61507 R23 2.05985 0.00512 0.00000 0.00911 0.00911 2.06896 R24 2.65942 -0.00156 0.00000 0.00013 0.00014 2.65956 R25 2.06080 0.00569 0.00000 0.00846 0.00846 2.06926 A1 1.87855 0.00328 0.00000 0.01420 0.01415 1.89270 A2 2.08728 -0.00806 0.00000 -0.03821 -0.03822 2.04907 A3 1.90924 0.00125 0.00000 0.00362 0.00372 1.91296 A4 1.81153 0.00744 0.00000 -0.00445 -0.00549 1.80604 A5 2.28618 0.00685 0.00000 0.03481 0.03470 2.32088 A6 1.54867 -0.00068 0.00000 -0.00984 -0.00988 1.53880 A7 1.41432 -0.00503 0.00000 0.01770 0.01812 1.43244 A8 2.06029 -0.00176 0.00000 -0.01853 -0.01908 2.04121 A9 1.91037 -0.00243 0.00000 0.00067 0.00091 1.91128 A10 1.50092 0.00274 0.00000 -0.03367 -0.03312 1.46779 A11 2.31181 0.00425 0.00000 0.01809 0.01837 2.33018 A12 1.75516 -0.00330 0.00000 -0.03023 -0.03071 1.72445 A13 1.46615 -0.00064 0.00000 0.05486 0.05392 1.52006 A14 2.12763 -0.00471 0.00000 -0.00960 -0.00943 2.11820 A15 1.86443 0.00008 0.00000 -0.00820 -0.00833 1.85610 A16 2.12824 0.00383 0.00000 0.02892 0.02891 2.15715 A17 1.85871 -0.00196 0.00000 -0.01081 -0.01109 1.84762 A18 2.11095 -0.00255 0.00000 0.00107 -0.00060 2.11034 A19 2.09559 0.00594 0.00000 0.05629 0.05596 2.15155 A20 1.87599 -0.00172 0.00000 0.00024 0.00037 1.87636 A21 1.89705 0.00551 0.00000 0.01850 0.01840 1.91545 A22 2.05931 -0.00098 0.00000 -0.04678 -0.04689 2.01242 A23 1.85305 0.00572 0.00000 0.00776 0.00696 1.86000 A24 1.77021 0.00111 0.00000 0.01777 0.01789 1.78809 A25 1.98943 -0.00878 0.00000 0.00715 0.00732 1.99676 A26 2.23022 -0.02390 0.00000 -0.02568 -0.02721 2.20302 A27 1.87538 -0.00229 0.00000 -0.01098 -0.01102 1.86435 A28 1.90696 0.00646 0.00000 0.01239 0.01163 1.91859 A29 2.01183 -0.00541 0.00000 -0.00788 -0.00821 2.00363 A30 1.85402 0.00163 0.00000 -0.01203 -0.01136 1.84266 A31 1.79672 0.00385 0.00000 0.06749 0.06754 1.86427 A32 2.00433 -0.00391 0.00000 -0.04461 -0.04463 1.95970 A33 2.19230 -0.02739 0.00000 -0.13339 -0.13307 2.05923 A34 1.99033 -0.00203 0.00000 0.00412 0.00286 1.99319 A35 2.09150 0.00440 0.00000 0.00915 0.00873 2.10023 A36 1.97033 0.00504 0.00000 0.03381 0.03305 2.00338 A37 1.97154 0.00278 0.00000 0.02302 0.02000 1.99154 A38 2.12013 -0.00069 0.00000 0.00376 0.00200 2.12213 A39 1.92915 0.00788 0.00000 0.05832 0.05625 1.98540 A40 2.13369 -0.00553 0.00000 -0.01040 -0.01047 2.12322 A41 2.03301 0.01008 0.00000 0.02168 0.02180 2.05482 A42 2.11302 -0.00472 0.00000 -0.01219 -0.01232 2.10070 A43 2.06118 0.00493 0.00000 0.00612 0.00618 2.06736 A44 2.13887 -0.00569 0.00000 -0.01208 -0.01233 2.12654 A45 2.08236 0.00057 0.00000 0.00481 0.00454 2.08691 D1 -3.09654 -0.00020 0.00000 0.01947 0.01933 -3.07721 D2 0.07472 -0.00176 0.00000 0.01163 0.01174 0.08646 D3 -1.41227 0.00093 0.00000 -0.00683 -0.00683 -1.41911 D4 3.09776 0.00091 0.00000 -0.00968 -0.00931 3.08845 D5 -0.07941 0.00263 0.00000 -0.00337 -0.00325 -0.08265 D6 1.35519 0.00324 0.00000 0.04277 0.04212 1.39731 D7 -0.04081 0.00037 0.00000 -0.01548 -0.01520 -0.05600 D8 2.43569 0.00468 0.00000 0.06724 0.06714 2.50283 D9 3.13497 -0.00107 0.00000 -0.02274 -0.02258 3.11238 D10 -0.67172 0.00324 0.00000 0.05999 0.05975 -0.61197 D11 1.73171 0.00653 0.00000 -0.01475 -0.01534 1.71637 D12 -2.07498 0.01083 0.00000 0.06798 0.06700 -2.00798 D13 1.55223 -0.00135 0.00000 -0.02221 -0.02243 1.52980 D14 -2.63288 -0.00901 0.00000 -0.06499 -0.06511 -2.69800 D15 -0.33101 -0.00096 0.00000 -0.03000 -0.03043 -0.36144 D16 -2.51258 -0.00291 0.00000 -0.03527 -0.03522 -2.54780 D17 0.05414 -0.00258 0.00000 -0.00749 -0.00733 0.04681 D18 0.58645 -0.00106 0.00000 -0.02885 -0.02893 0.55752 D19 -3.13001 -0.00072 0.00000 -0.00106 -0.00105 -3.13106 D20 2.31161 -0.00596 0.00000 -0.01928 -0.01946 2.29215 D21 -1.40486 -0.00563 0.00000 0.00851 0.00843 -1.39643 D22 -2.12773 0.00334 0.00000 -0.01724 -0.01674 -2.14447 D23 2.09943 0.00472 0.00000 0.00805 0.00720 2.10663 D24 -0.20674 0.00058 0.00000 -0.01813 -0.01853 -0.22526 D25 -0.00755 0.00117 0.00000 0.01322 0.01311 0.00556 D26 -2.49110 0.00076 0.00000 -0.04361 -0.04482 -2.53592 D27 2.55892 -0.00194 0.00000 0.02546 0.02588 2.58480 D28 0.07537 -0.00235 0.00000 -0.03137 -0.03205 0.04332 D29 -3.12286 -0.01507 0.00000 -0.03649 -0.03606 3.12426 D30 -1.09510 -0.00672 0.00000 -0.01124 -0.01110 -1.10619 D31 0.98828 -0.01374 0.00000 0.00773 0.00823 0.99651 D32 1.96822 0.00427 0.00000 -0.05129 -0.05105 1.91717 D33 -0.03619 0.00029 0.00000 -0.03763 -0.03769 -0.07388 D34 -2.32384 0.00453 0.00000 0.02062 0.02083 -2.30301 D35 -0.04530 0.00069 0.00000 -0.06444 -0.06425 -0.10955 D36 -2.04971 -0.00329 0.00000 -0.05078 -0.05089 -2.10060 D37 1.94582 0.00094 0.00000 0.00747 0.00763 1.95345 D38 -1.97877 0.00021 0.00000 -0.09365 -0.09355 -2.07233 D39 2.30001 -0.00377 0.00000 -0.07999 -0.08019 2.21982 D40 0.01235 0.00047 0.00000 -0.02173 -0.02167 -0.00932 D41 -0.66477 -0.00972 0.00000 -0.07717 -0.07685 -0.74161 D42 1.68985 0.00629 0.00000 0.05520 0.05546 1.74530 D43 1.37793 -0.01156 0.00000 -0.08775 -0.08740 1.29053 D44 -2.55065 0.00445 0.00000 0.04462 0.04490 -2.50574 D45 -2.92193 -0.00787 0.00000 -0.06549 -0.06550 -2.98743 D46 -0.56732 0.00814 0.00000 0.06688 0.06681 -0.50051 D47 1.65369 -0.00172 0.00000 0.02870 0.02895 1.68264 D48 -2.59011 0.00544 0.00000 0.03168 0.03151 -2.55860 D49 -0.47736 0.00358 0.00000 0.00812 0.00791 -0.46945 D50 2.92379 0.00713 0.00000 0.06160 0.06146 2.98525 D51 0.50977 -0.00470 0.00000 -0.01516 -0.01517 0.49460 D52 -1.32321 0.00416 0.00000 0.08785 0.08833 -1.23488 D53 2.54596 -0.00768 0.00000 0.01109 0.01170 2.55766 D54 0.68364 0.00666 0.00000 0.09420 0.09344 0.77708 D55 -1.73037 -0.00518 0.00000 0.01744 0.01681 -1.71357 D56 -0.50880 -0.00084 0.00000 0.01269 0.01287 -0.49593 D57 2.67556 0.00452 0.00000 0.04434 0.04462 2.72018 D58 -2.93049 -0.00983 0.00000 -0.05199 -0.05254 -2.98302 D59 0.25387 -0.00448 0.00000 -0.02033 -0.02079 0.23308 D60 -2.63454 -0.00757 0.00000 -0.07492 -0.07539 -2.70993 D61 0.59560 -0.00520 0.00000 -0.06279 -0.06302 0.53258 D62 -0.26324 0.00619 0.00000 0.04137 0.04231 -0.22093 D63 2.96690 0.00856 0.00000 0.05351 0.05469 3.02159 D64 -0.03810 0.00199 0.00000 0.01836 0.01857 -0.01953 D65 3.06215 -0.00335 0.00000 -0.01267 -0.01287 3.04928 D66 -3.09227 0.00439 0.00000 0.03027 0.03071 -3.06157 D67 0.00798 -0.00096 0.00000 -0.00076 -0.00073 0.00725 Item Value Threshold Converged? Maximum Force 0.046600 0.000450 NO RMS Force 0.008699 0.000300 NO Maximum Displacement 0.156313 0.001800 NO RMS Displacement 0.042611 0.001200 NO Predicted change in Energy=-2.549989D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.673034 0.788127 -3.551101 2 6 0 -9.958535 0.203771 -3.593588 3 8 0 -10.022985 -1.014758 -3.563636 4 6 0 -8.820778 2.184812 -3.509598 5 8 0 -7.798142 2.847535 -3.411610 6 6 0 -10.262977 2.536872 -3.641395 7 1 0 -10.581465 3.441720 -4.161466 8 6 0 -10.990541 1.273183 -3.700233 9 1 0 -11.884917 1.127814 -4.299113 10 6 0 -11.136605 1.054650 -0.927283 11 1 0 -11.326797 0.726223 0.117789 12 1 0 -10.609670 0.219111 -1.451951 13 6 0 -10.196049 2.220171 -0.928190 14 1 0 -9.216190 1.849295 -1.351672 15 1 0 -9.972111 2.527995 0.118343 16 6 0 -10.619013 3.353344 -1.764250 17 1 0 -10.000918 4.268724 -1.637783 18 6 0 -12.323390 1.239890 -1.746073 19 1 0 -13.090575 0.442001 -1.622263 20 6 0 -12.857310 2.495883 -1.975001 21 1 0 -13.913797 2.633844 -2.226983 22 6 0 -11.972115 3.589811 -1.996601 23 1 0 -12.347809 4.583827 -2.260846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.412724 0.000000 3 O 2.252314 1.220600 0.000000 4 C 1.405091 2.286060 3.418402 0.000000 5 O 2.241887 3.419050 4.459859 1.222533 0.000000 6 C 2.365202 2.353366 3.560579 1.490388 2.494940 7 H 3.325088 3.345869 4.530949 2.259374 2.943166 8 C 2.372416 1.489984 2.487871 2.361204 3.571177 9 H 3.315283 2.250015 2.932292 3.336095 4.521817 10 C 3.608966 3.036614 3.531708 3.648105 4.531186 11 H 4.528470 3.989914 4.275959 4.643872 5.422916 12 H 2.912176 2.238487 2.515124 3.361254 4.318977 13 C 3.354100 3.350616 4.176158 2.925114 3.508692 14 H 2.501716 2.878370 3.707627 2.219362 2.692710 15 H 4.263749 4.379570 5.109859 3.821688 4.157982 16 C 3.682392 3.701691 4.761655 2.765024 3.305594 17 H 4.187913 4.511187 5.623574 3.039591 3.165195 18 C 4.097232 3.174806 3.698491 4.033756 5.082952 19 H 4.832689 3.708443 3.911673 4.983030 6.082615 20 C 4.786302 4.034414 4.783489 4.329590 5.270928 21 H 5.711878 4.839107 5.498850 5.271202 6.232996 22 C 4.598895 4.250898 5.239920 3.767507 4.469371 23 H 5.438388 5.164273 6.200502 4.444615 5.003842 6 7 8 9 10 6 C 0.000000 7 H 1.091172 0.000000 8 C 1.459357 2.254469 0.000000 9 H 2.246937 2.659341 1.086138 0.000000 10 C 3.213505 4.057859 2.785381 3.454643 0.000000 11 H 4.305999 5.122642 3.871631 4.470100 1.111851 12 H 3.207160 4.210401 2.512151 3.249358 1.118509 13 C 2.732446 3.477758 3.035166 3.925384 1.497693 14 H 2.609857 3.506385 2.999328 4.041045 2.121216 15 H 3.770982 4.418480 4.146478 5.013307 2.149447 16 C 2.077754 2.399139 2.865857 3.602919 2.500481 17 H 2.661286 2.718446 3.769128 4.527410 3.482078 18 C 3.085402 3.703577 2.365657 2.592842 1.453682 19 H 4.057177 4.662778 3.069033 3.014875 2.162484 20 C 3.083685 3.294648 2.820682 2.866820 2.477033 21 H 3.916433 3.936918 3.545037 3.267751 3.449039 22 C 2.595222 2.577301 3.038522 3.372031 2.875510 23 H 3.231480 2.834914 3.856731 4.038914 3.962384 11 12 13 14 15 11 H 0.000000 12 H 1.798753 0.000000 13 C 2.145820 2.109419 0.000000 14 H 2.806290 2.146937 1.130049 0.000000 15 H 2.254231 2.864131 1.113613 1.786895 0.000000 16 C 3.308291 3.149767 1.470366 2.097689 2.154957 17 H 4.170048 4.099326 2.176734 2.559550 2.472842 18 C 2.175094 2.016267 2.481021 3.190865 3.265543 19 H 2.493888 2.496713 3.467262 4.130926 4.135927 20 C 3.139099 3.241783 2.873002 3.750250 3.564757 21 H 3.978636 4.165196 3.959752 4.842437 4.587880 22 C 3.617626 3.676209 2.484316 3.322718 3.098460 23 H 4.645586 4.767198 3.463078 4.255737 3.940929 16 17 18 19 20 16 C 0.000000 17 H 1.111736 0.000000 18 C 2.715128 3.818303 0.000000 19 H 3.821609 4.918336 1.113790 0.000000 20 C 2.406165 3.378707 1.383835 2.096967 0.000000 21 H 3.404027 4.281426 2.168819 2.418172 1.094847 22 C 1.393122 2.115489 2.389202 3.361515 1.407378 23 H 2.179319 2.448550 3.383415 4.256079 2.168134 21 22 23 21 H 0.000000 22 C 2.176482 0.000000 23 H 2.501179 1.095006 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 8 0 -2.191063 0.106819 0.191107 2 6 0 -1.423904 1.200137 -0.269233 3 8 0 -1.809610 2.320332 0.024463 4 6 0 -1.537672 -1.081246 -0.177487 5 8 0 -2.042488 -2.130134 0.196121 6 6 0 -0.346182 -0.755822 -1.011577 7 1 0 -0.023293 -1.412228 -1.821226 8 6 0 -0.274846 0.700391 -1.075441 9 1 0 0.069827 1.242294 -1.951362 10 6 0 1.150297 0.885794 1.310548 11 1 0 1.701944 1.236028 2.210122 12 1 0 0.165729 1.416211 1.291920 13 6 0 0.846142 -0.574934 1.440342 14 1 0 -0.269643 -0.664078 1.595545 15 1 0 1.310364 -0.978256 2.368762 16 6 0 1.176615 -1.381313 0.256064 17 1 0 1.095842 -2.478679 0.414879 18 6 0 1.735546 1.266491 0.035501 19 1 0 2.101978 2.317640 -0.001114 20 6 0 2.502968 0.382597 -0.702601 21 1 0 3.253372 0.732735 -1.418832 22 6 0 2.205194 -0.988910 -0.597654 23 1 0 2.734221 -1.706904 -1.232991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2434975 0.8417778 0.6437215 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 468.3232832318 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001082 -0.000547 -0.004703 Ang= 0.56 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) = -0.229218022375E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9995 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 8 -0.001023819 -0.002790320 0.004893332 2 6 -0.011063466 0.006891050 -0.003667844 3 8 0.005539112 0.000541880 0.000184689 4 6 0.000472400 0.004527661 -0.007016632 5 8 -0.002508366 -0.004712742 -0.000221542 6 6 -0.024722392 -0.039476959 0.001141845 7 1 0.001405119 0.001308546 -0.000567178 8 6 0.027957080 0.040713857 -0.001695904 9 1 -0.005063070 -0.002077319 0.005641782 10 6 0.021118350 -0.015405844 -0.006234466 11 1 -0.009021878 -0.001315497 0.004520026 12 1 0.007588765 -0.015245835 0.008533401 13 6 0.022531040 -0.006682889 0.000853800 14 1 0.004811471 0.000350059 0.007268215 15 1 -0.001225537 0.007099345 0.005199932 16 6 -0.008515700 0.025680423 0.006647906 17 1 0.006250226 -0.005379158 -0.010634608 18 6 -0.040420094 0.007484956 0.011369508 19 1 0.008683042 -0.006796948 -0.015084637 20 6 0.012513170 0.011187116 -0.008385259 21 1 -0.002257455 -0.000118565 -0.002492333 22 6 -0.013876506 -0.008898123 0.001670111 23 1 0.000828508 0.003115308 -0.001924144 ------------------------------------------------------------------- Cartesian Forces: Max 0.040713857 RMS 0.012451999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038310753 RMS 0.006600000 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.39944 -0.00752 0.00131 0.00365 0.00786 Eigenvalues --- 0.00998 0.01184 0.01210 0.01503 0.01955 Eigenvalues --- 0.02181 0.02540 0.02597 0.02747 0.02948 Eigenvalues --- 0.03138 0.03428 0.03698 0.03955 0.04434 Eigenvalues --- 0.05111 0.05203 0.06197 0.06435 0.07235 Eigenvalues --- 0.07611 0.07961 0.08671 0.09388 0.09988 Eigenvalues --- 0.10533 0.10786 0.11089 0.11252 0.15010 Eigenvalues --- 0.16630 0.17764 0.18485 0.20083 0.21174 Eigenvalues --- 0.23006 0.28490 0.29151 0.29939 0.30455 Eigenvalues --- 0.37474 0.38609 0.39748 0.39910 0.40441 Eigenvalues --- 0.40886 0.42125 0.42547 0.42930 0.46135 Eigenvalues --- 0.47898 0.56003 0.59736 0.69838 0.73019 Eigenvalues --- 0.89362 1.00471 1.09637 Eigenvectors required to have negative eigenvalues: A33 A26 R10 A7 D31 1 0.43700 0.36526 -0.32326 0.18625 0.17898 R22 R8 R20 R24 A24 1 -0.16652 0.16368 -0.16079 0.14661 0.13960 RFO step: Lambda0=3.257330140D-04 Lambda=-3.90335891D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.07347221 RMS(Int)= 0.00293234 Iteration 2 RMS(Cart)= 0.00587221 RMS(Int)= 0.00086481 Iteration 3 RMS(Cart)= 0.00002227 RMS(Int)= 0.00086476 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00086476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66966 -0.00458 0.00000 -0.00771 -0.00753 2.66213 R2 2.65524 -0.00371 0.00000 0.00632 0.00726 2.66250 R3 2.30660 -0.00083 0.00000 -0.00262 -0.00262 2.30398 R4 2.81566 0.00111 0.00000 0.06299 0.06266 2.87832 R5 4.23013 -0.00231 0.00000 0.04327 0.04242 4.27255 R6 2.31025 -0.00467 0.00000 -0.00201 -0.00201 2.30825 R7 2.81643 0.00273 0.00000 -0.00010 -0.00032 2.81611 R8 4.19399 0.00130 0.00000 0.14651 0.14729 4.34128 R9 2.06202 0.00095 0.00000 0.00264 0.00264 2.06466 R10 2.75779 -0.03831 0.00000 -0.09287 -0.09379 2.66399 R11 2.05250 0.00134 0.00000 0.00610 0.00610 2.05861 R12 2.10109 0.00618 0.00000 0.00977 0.00977 2.11086 R13 2.11368 0.00385 0.00000 0.00280 0.00218 2.11586 R14 2.83023 0.01976 0.00000 0.02282 0.02280 2.85303 R15 2.74706 0.02965 0.00000 0.03292 0.03268 2.77974 R16 2.13548 -0.00174 0.00000 0.00764 0.00843 2.14392 R17 2.10442 0.00660 0.00000 0.00769 0.00769 2.11211 R18 2.77859 0.02015 0.00000 0.01131 0.01128 2.78987 R19 2.10088 -0.00216 0.00000 -0.00881 -0.00881 2.09207 R20 2.63262 0.00737 0.00000 -0.00247 -0.00226 2.63036 R21 2.10476 -0.00279 0.00000 0.00001 0.00001 2.10477 R22 2.61507 0.00718 0.00000 0.01430 0.01440 2.62947 R23 2.06896 0.00274 0.00000 0.00414 0.00414 2.07310 R24 2.65956 -0.00546 0.00000 -0.01149 -0.01116 2.64840 R25 2.06926 0.00301 0.00000 0.00357 0.00357 2.07283 A1 1.89270 -0.00559 0.00000 -0.00698 -0.00784 1.88485 A2 2.04907 -0.00496 0.00000 -0.00387 -0.00331 2.04575 A3 1.91296 -0.00016 0.00000 -0.00732 -0.00750 1.90546 A4 1.80604 0.00760 0.00000 -0.01183 -0.01442 1.79161 A5 2.32088 0.00516 0.00000 0.01152 0.01105 2.33193 A6 1.53880 -0.00241 0.00000 -0.02962 -0.02918 1.50962 A7 1.43244 -0.00336 0.00000 0.03147 0.03240 1.46485 A8 2.04121 -0.00117 0.00000 -0.00672 -0.00671 2.03451 A9 1.91128 -0.00205 0.00000 -0.00771 -0.00712 1.90416 A10 1.46779 0.00426 0.00000 -0.01911 -0.01818 1.44962 A11 2.33018 0.00325 0.00000 0.01479 0.01412 2.34430 A12 1.72445 -0.00211 0.00000 -0.02315 -0.02230 1.70216 A13 1.52006 -0.00251 0.00000 0.02853 0.02693 1.54700 A14 2.11820 -0.00297 0.00000 -0.02050 -0.02139 2.09681 A15 1.85610 0.00483 0.00000 0.03067 0.03052 1.88661 A16 2.15715 -0.00222 0.00000 0.01773 0.01777 2.17492 A17 1.84762 0.00324 0.00000 -0.00706 -0.00691 1.84071 A18 2.11034 -0.00113 0.00000 -0.02054 -0.02072 2.08962 A19 2.15155 -0.00147 0.00000 0.03383 0.03411 2.18566 A20 1.87636 -0.00100 0.00000 -0.03837 -0.03771 1.83865 A21 1.91545 0.00347 0.00000 0.00690 0.00739 1.92283 A22 2.01242 -0.00002 0.00000 -0.03443 -0.03488 1.97755 A23 1.86000 0.00535 0.00000 0.04196 0.03888 1.89889 A24 1.78809 -0.00136 0.00000 0.03673 0.03811 1.82620 A25 1.99676 -0.00598 0.00000 -0.00675 -0.00746 1.98929 A26 2.20302 -0.02211 0.00000 -0.13904 -0.14117 2.06185 A27 1.86435 0.00007 0.00000 -0.02716 -0.02863 1.83573 A28 1.91859 0.00404 0.00000 0.00807 0.00764 1.92624 A29 2.00363 -0.00298 0.00000 -0.00575 -0.00506 1.99857 A30 1.84266 0.00195 0.00000 0.02350 0.02464 1.86730 A31 1.86427 -0.00042 0.00000 0.04742 0.04800 1.91227 A32 1.95970 -0.00229 0.00000 -0.04128 -0.04195 1.91775 A33 2.05923 -0.02132 0.00000 -0.08881 -0.08956 1.96968 A34 1.99319 -0.00186 0.00000 0.00528 0.00291 1.99610 A35 2.10023 0.00318 0.00000 0.01320 0.01208 2.11231 A36 2.00338 0.00332 0.00000 0.03931 0.03817 2.04155 A37 1.99154 0.00063 0.00000 0.00280 0.00207 1.99361 A38 2.12213 0.00106 0.00000 -0.00854 -0.00900 2.11313 A39 1.98540 0.00446 0.00000 0.03506 0.03517 2.02057 A40 2.12322 -0.00260 0.00000 -0.00958 -0.00961 2.11360 A41 2.05482 0.00483 0.00000 0.01130 0.01137 2.06618 A42 2.10070 -0.00235 0.00000 -0.00229 -0.00240 2.09831 A43 2.06736 0.00233 0.00000 -0.00444 -0.00465 2.06271 A44 2.12654 -0.00306 0.00000 -0.00523 -0.00564 2.12089 A45 2.08691 0.00047 0.00000 0.00647 0.00594 2.09284 D1 -3.07721 -0.00170 0.00000 -0.00969 -0.00935 -3.08656 D2 0.08646 -0.00289 0.00000 -0.02316 -0.02314 0.06332 D3 -1.41911 -0.00181 0.00000 -0.05163 -0.05167 -1.47078 D4 3.08845 0.00190 0.00000 -0.00315 -0.00270 3.08576 D5 -0.08265 0.00294 0.00000 0.00752 0.00767 -0.07498 D6 1.39731 0.00209 0.00000 0.03211 0.03091 1.42822 D7 -0.05600 0.00147 0.00000 0.02879 0.02928 -0.02673 D8 2.50283 0.00208 0.00000 0.05105 0.05191 2.55475 D9 3.11238 0.00023 0.00000 0.01279 0.01266 3.12504 D10 -0.61197 0.00085 0.00000 0.03506 0.03530 -0.57667 D11 1.71637 0.00844 0.00000 0.02726 0.02520 1.74157 D12 -2.00798 0.00906 0.00000 0.04952 0.04784 -1.96014 D13 1.52980 0.00182 0.00000 0.06578 0.06355 1.59335 D14 -2.69800 -0.00323 0.00000 0.05319 0.05224 -2.64576 D15 -0.36144 0.00319 0.00000 0.06603 0.06390 -0.29754 D16 -2.54780 -0.00054 0.00000 -0.04231 -0.04178 -2.58958 D17 0.04681 -0.00155 0.00000 0.01099 0.01178 0.05859 D18 0.55752 0.00060 0.00000 -0.02982 -0.02945 0.52807 D19 -3.13106 -0.00041 0.00000 0.02347 0.02412 -3.10694 D20 2.29215 -0.00437 0.00000 -0.03307 -0.03271 2.25944 D21 -1.39643 -0.00537 0.00000 0.02023 0.02085 -1.37558 D22 -2.14447 0.00090 0.00000 0.00451 0.00604 -2.13843 D23 2.10663 0.00148 0.00000 0.01274 0.01351 2.12014 D24 -0.22526 -0.00124 0.00000 -0.00519 -0.00327 -0.22854 D25 0.00556 0.00000 0.00000 -0.02362 -0.02425 -0.01870 D26 -2.53592 -0.00083 0.00000 -0.02313 -0.02416 -2.56008 D27 2.58480 -0.00126 0.00000 0.01624 0.01714 2.60194 D28 0.04332 -0.00209 0.00000 0.01673 0.01723 0.06056 D29 3.12426 -0.01003 0.00000 -0.12796 -0.12671 2.99755 D30 -1.10619 -0.00375 0.00000 -0.11769 -0.11807 -1.22427 D31 0.99651 -0.00885 0.00000 -0.08976 -0.08836 0.90815 D32 1.91717 0.00443 0.00000 0.05556 0.05568 1.97284 D33 -0.07388 0.00011 0.00000 0.03849 0.03847 -0.03541 D34 -2.30301 0.00220 0.00000 0.09279 0.09289 -2.21012 D35 -0.10955 0.00093 0.00000 0.07434 0.07498 -0.03457 D36 -2.10060 -0.00340 0.00000 0.05727 0.05777 -2.04283 D37 1.95345 -0.00131 0.00000 0.11157 0.11220 2.06565 D38 -2.07233 0.00234 0.00000 0.00756 0.00748 -2.06484 D39 2.21982 -0.00198 0.00000 -0.00951 -0.00973 2.21009 D40 -0.00932 0.00011 0.00000 0.04479 0.04470 0.03538 D41 -0.74161 -0.00749 0.00000 -0.11208 -0.11160 -0.85321 D42 1.74530 0.00376 0.00000 -0.05296 -0.05262 1.69269 D43 1.29053 -0.00958 0.00000 -0.15153 -0.15015 1.14038 D44 -2.50574 0.00167 0.00000 -0.09241 -0.09117 -2.59691 D45 -2.98743 -0.00675 0.00000 -0.08260 -0.08321 -3.07064 D46 -0.50051 0.00450 0.00000 -0.02349 -0.02423 -0.52474 D47 1.68264 -0.00327 0.00000 -0.03887 -0.03858 1.64406 D48 -2.55860 0.00232 0.00000 -0.03101 -0.03181 -2.59041 D49 -0.46945 0.00046 0.00000 -0.04341 -0.04276 -0.51221 D50 2.98525 0.00592 0.00000 0.08143 0.08155 3.06680 D51 0.49460 -0.00230 0.00000 -0.02153 -0.02124 0.47336 D52 -1.23488 0.00397 0.00000 0.07663 0.07568 -1.15919 D53 2.55766 -0.00426 0.00000 -0.02634 -0.02711 2.53055 D54 0.77708 0.00486 0.00000 0.11136 0.11053 0.88761 D55 -1.71357 -0.00337 0.00000 0.00839 0.00774 -1.70583 D56 -0.49593 -0.00100 0.00000 -0.02092 -0.02120 -0.51713 D57 2.72018 0.00313 0.00000 0.02873 0.02891 2.74909 D58 -2.98302 -0.00746 0.00000 -0.11254 -0.11400 -3.09702 D59 0.23308 -0.00334 0.00000 -0.06289 -0.06388 0.16920 D60 -2.70993 -0.00507 0.00000 -0.02004 -0.01989 -2.72982 D61 0.53258 -0.00359 0.00000 -0.01348 -0.01277 0.51981 D62 -0.22093 0.00485 0.00000 0.02798 0.02840 -0.19252 D63 3.02159 0.00633 0.00000 0.03455 0.03552 3.05710 D64 -0.01953 0.00213 0.00000 0.03279 0.03290 0.01337 D65 3.04928 -0.00206 0.00000 -0.01621 -0.01688 3.03240 D66 -3.06157 0.00361 0.00000 0.03972 0.04040 -3.02117 D67 0.00725 -0.00058 0.00000 -0.00928 -0.00938 -0.00213 Item Value Threshold Converged? Maximum Force 0.038311 0.000450 NO RMS Force 0.006600 0.000300 NO Maximum Displacement 0.360314 0.001800 NO RMS Displacement 0.076743 0.001200 NO Predicted change in Energy=-2.097619D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.727199 0.792899 -3.558209 2 6 0 -10.009746 0.210144 -3.563029 3 8 0 -10.069263 -1.006998 -3.524164 4 6 0 -8.885258 2.192719 -3.533376 5 8 0 -7.862411 2.856885 -3.465110 6 6 0 -10.335739 2.521417 -3.627271 7 1 0 -10.659153 3.439563 -4.123379 8 6 0 -11.059505 1.311678 -3.630749 9 1 0 -11.990723 1.138077 -4.168726 10 6 0 -11.093485 1.044405 -0.939587 11 1 0 -11.378099 0.738925 0.096469 12 1 0 -10.542730 0.167880 -1.366221 13 6 0 -10.160331 2.230400 -0.894813 14 1 0 -9.166858 1.841449 -1.280617 15 1 0 -9.995531 2.555990 0.161616 16 6 0 -10.592285 3.380795 -1.713088 17 1 0 -9.946640 4.275319 -1.620441 18 6 0 -12.249433 1.226588 -1.830855 19 1 0 -12.977624 0.383998 -1.812933 20 6 0 -12.790015 2.488629 -2.057066 21 1 0 -13.830829 2.609325 -2.382083 22 6 0 -11.938981 3.600001 -1.988429 23 1 0 -12.313885 4.593755 -2.262442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408741 0.000000 3 O 2.245423 1.219216 0.000000 4 C 1.408934 2.279464 3.411765 0.000000 5 O 2.239769 3.409673 4.450087 1.221472 0.000000 6 C 2.362190 2.335033 3.539965 1.490219 2.501237 7 H 3.325161 3.341387 4.525365 2.247093 2.931655 8 C 2.390406 1.523140 2.523528 2.347991 3.554787 9 H 3.338033 2.269845 2.951069 3.340636 4.526846 10 C 3.538325 2.958536 3.455043 3.594806 4.483658 11 H 4.515180 3.942579 4.227326 4.637191 5.434212 12 H 2.914037 2.260935 2.502244 3.397609 4.338225 13 C 3.348723 3.350147 4.171634 2.930741 3.504189 14 H 2.545620 2.929338 3.736508 2.297305 2.739471 15 H 4.307464 4.401837 5.126918 3.875259 4.218279 16 C 3.685135 3.716808 4.775592 2.763858 3.285769 17 H 4.167640 4.505915 5.616232 3.020442 3.123902 18 C 3.946894 3.008286 3.550964 3.892256 4.957280 19 H 4.612949 3.449835 3.649897 4.793626 5.916947 20 C 4.651387 3.897347 4.666291 4.184995 5.138043 21 H 5.543438 4.663837 5.341489 5.094870 6.070934 22 C 4.545280 4.206239 5.203726 3.700341 4.399004 23 H 5.384220 5.120218 6.164309 4.374440 4.927347 6 7 8 9 10 6 C 0.000000 7 H 1.092571 0.000000 8 C 1.409723 2.220554 0.000000 9 H 2.223910 2.659318 1.089369 0.000000 10 C 3.159018 4.007737 2.704616 3.352783 0.000000 11 H 4.257938 5.061368 3.784403 4.327415 1.117020 12 H 3.270219 4.280115 2.589096 3.300303 1.119663 13 C 2.753504 3.483466 3.022897 3.906662 1.509757 14 H 2.708399 3.586392 3.063640 4.100015 2.112693 15 H 3.804287 4.425186 4.130664 4.974247 2.168649 16 C 2.113869 2.411934 2.859539 3.607710 2.511618 17 H 2.693498 2.733287 3.750063 4.529274 3.495371 18 C 2.926759 3.561167 2.159350 2.353807 1.470975 19 H 3.852265 4.477716 2.800755 2.663151 2.179186 20 C 2.913777 3.116809 2.618465 2.630964 2.492540 21 H 3.711317 3.712268 3.305040 2.956798 3.467394 22 C 2.533680 2.494336 2.950783 3.288989 2.888946 23 H 3.173390 2.744701 3.770645 3.959807 3.979599 11 12 13 14 15 11 H 0.000000 12 H 1.778594 0.000000 13 C 2.165663 2.149988 0.000000 14 H 2.828694 2.168222 1.134511 0.000000 15 H 2.284176 2.887349 1.117681 1.810332 0.000000 16 C 3.297193 3.231966 1.476336 2.142070 2.133292 17 H 4.183651 4.158246 2.180342 2.578229 2.476734 18 C 2.170626 2.061452 2.499632 3.191095 3.288970 19 H 2.516003 2.484948 3.491316 4.114543 4.184408 20 C 3.113307 3.303548 2.886651 3.761514 3.568785 21 H 3.956955 4.219505 3.978456 4.853399 4.602473 22 C 3.584291 3.757142 2.497078 3.358299 3.080528 23 H 4.615178 4.850626 3.477592 4.294525 3.924705 16 17 18 19 20 16 C 0.000000 17 H 1.107074 0.000000 18 C 2.720407 3.826472 0.000000 19 H 3.831528 4.936223 1.113796 0.000000 20 C 2.396727 3.386397 1.391454 2.127032 0.000000 21 H 3.395715 4.294480 2.171779 2.450299 1.097040 22 C 1.391924 2.135625 2.398812 3.384118 1.401470 23 H 2.176457 2.473341 3.395325 4.285401 2.168049 21 22 23 21 H 0.000000 22 C 2.171518 0.000000 23 H 2.500679 1.096897 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 8 0 -2.162912 0.042562 0.173404 2 6 0 -1.422519 1.160773 -0.257841 3 8 0 -1.849062 2.262202 0.044489 4 6 0 -1.464469 -1.117896 -0.214682 5 8 0 -1.941862 -2.185967 0.136478 6 6 0 -0.272880 -0.724028 -1.018260 7 1 0 0.093984 -1.378607 -1.812394 8 6 0 -0.211208 0.684017 -1.048654 9 1 0 0.157146 1.279009 -1.883534 10 6 0 1.066239 0.919721 1.323586 11 1 0 1.683313 1.317065 2.165649 12 1 0 0.076659 1.436006 1.412050 13 6 0 0.856139 -0.566259 1.488173 14 1 0 -0.253554 -0.688842 1.689841 15 1 0 1.395612 -0.937390 2.393954 16 6 0 1.236838 -1.372652 0.311582 17 1 0 1.152484 -2.466382 0.460749 18 6 0 1.571215 1.308847 -0.002064 19 1 0 1.795354 2.394992 -0.104987 20 6 0 2.378941 0.451609 -0.742919 21 1 0 3.057320 0.837358 -1.513954 22 6 0 2.213390 -0.930007 -0.576035 23 1 0 2.762255 -1.628351 -1.219655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360174 0.8748121 0.6652638 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 470.7028129241 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.001882 0.002415 -0.016887 Ang= -1.97 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) = -0.369451893388E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9992 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 8 -0.003820654 -0.001131844 0.004040947 2 6 -0.016029864 0.014096489 -0.002698333 3 8 0.002333314 0.000813193 -0.000806306 4 6 -0.000178221 0.001816193 -0.007265818 5 8 -0.001892051 -0.003053693 -0.000046028 6 6 0.005766013 0.008501315 0.004950964 7 1 0.001588540 0.001300705 -0.002066078 8 6 0.011585327 -0.020041548 -0.003039955 9 1 -0.000865881 -0.002466792 -0.002554602 10 6 0.009277859 -0.008575530 0.000724763 11 1 -0.006889714 0.001729926 0.002666657 12 1 0.006407026 -0.008657370 0.005687506 13 6 0.013516299 -0.011333451 0.000268228 14 1 0.001476052 0.006538182 0.005779071 15 1 -0.000367654 0.002729543 0.003012881 16 6 -0.000165217 0.011969871 0.002190688 17 1 0.004653695 -0.003214788 -0.008603696 18 6 -0.019657954 0.000448382 0.007307155 19 1 0.008812841 -0.001626339 -0.011289750 20 6 0.003951905 0.017108705 0.001391097 21 1 -0.001247447 -0.000271925 -0.001087655 22 6 -0.018873940 -0.008646151 0.001745044 23 1 0.000619728 0.001966928 -0.000306782 ------------------------------------------------------------------- Cartesian Forces: Max 0.020041548 RMS 0.007316419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017794960 RMS 0.004070476 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.39691 -0.01169 0.00169 0.00386 0.00794 Eigenvalues --- 0.00985 0.01191 0.01231 0.01618 0.01969 Eigenvalues --- 0.02264 0.02579 0.02616 0.02809 0.02948 Eigenvalues --- 0.03207 0.03479 0.03851 0.04062 0.04498 Eigenvalues --- 0.05116 0.05433 0.06271 0.06811 0.07205 Eigenvalues --- 0.07784 0.07963 0.08870 0.09477 0.09967 Eigenvalues --- 0.10486 0.10788 0.11021 0.11277 0.15263 Eigenvalues --- 0.16777 0.17715 0.18524 0.20119 0.21095 Eigenvalues --- 0.22939 0.28445 0.29176 0.30366 0.31938 Eigenvalues --- 0.37963 0.38500 0.39770 0.40014 0.40427 Eigenvalues --- 0.40928 0.42331 0.42558 0.42917 0.46086 Eigenvalues --- 0.47858 0.57149 0.61567 0.69944 0.73039 Eigenvalues --- 0.89353 1.00468 1.09638 Eigenvectors required to have negative eigenvalues: A33 A26 R10 A7 R8 1 -0.42790 -0.35432 0.32897 -0.18498 -0.17454 D31 R22 R20 R5 R24 1 -0.17223 0.16573 0.16193 -0.14626 -0.14418 RFO step: Lambda0=1.386492303D-04 Lambda=-2.56123250D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.05582813 RMS(Int)= 0.00337532 Iteration 2 RMS(Cart)= 0.00532458 RMS(Int)= 0.00105207 Iteration 3 RMS(Cart)= 0.00002791 RMS(Int)= 0.00105199 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00105199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66213 -0.00194 0.00000 0.00723 0.00809 2.67022 R2 2.66250 -0.00115 0.00000 -0.00211 -0.00127 2.66123 R3 2.30398 -0.00095 0.00000 0.00520 0.00520 2.30918 R4 2.87832 -0.01779 0.00000 -0.11260 -0.11312 2.76520 R5 4.27255 0.00434 0.00000 0.11457 0.11399 4.38654 R6 2.30825 -0.00325 0.00000 -0.00163 -0.00163 2.30661 R7 2.81611 -0.00449 0.00000 -0.00242 -0.00230 2.81381 R8 4.34128 0.00440 0.00000 0.06641 0.06700 4.40828 R9 2.06466 0.00156 0.00000 0.00079 0.00079 2.06544 R10 2.66399 0.01078 0.00000 0.04855 0.04785 2.71184 R11 2.05861 0.00239 0.00000 0.00722 0.00722 2.06583 R12 2.11086 0.00376 0.00000 0.00933 0.00933 2.12019 R13 2.11586 0.00801 0.00000 0.00616 0.00612 2.12198 R14 2.85303 0.00980 0.00000 0.01210 0.01138 2.86440 R15 2.77974 0.01472 0.00000 0.01524 0.01516 2.79490 R16 2.14392 -0.00107 0.00000 -0.01962 -0.01978 2.12413 R17 2.11211 0.00359 0.00000 0.00622 0.00622 2.11833 R18 2.78987 0.01290 0.00000 0.01705 0.01689 2.80676 R19 2.09207 -0.00060 0.00000 -0.00686 -0.00686 2.08520 R20 2.63036 0.01148 0.00000 0.02873 0.02882 2.65918 R21 2.10477 -0.00471 0.00000 -0.03199 -0.03199 2.07278 R22 2.62947 0.00903 0.00000 0.02368 0.02387 2.65334 R23 2.07310 0.00148 0.00000 0.00214 0.00214 2.07524 R24 2.64840 -0.01054 0.00000 -0.02325 -0.02296 2.62544 R25 2.07283 0.00165 0.00000 0.00234 0.00234 2.07517 A1 1.88485 0.00227 0.00000 0.00106 -0.00003 1.88482 A2 2.04575 -0.00236 0.00000 -0.03343 -0.03353 2.01223 A3 1.90546 0.00079 0.00000 0.01155 0.01174 1.91720 A4 1.79161 -0.00316 0.00000 -0.03720 -0.04027 1.75135 A5 2.33193 0.00156 0.00000 0.02182 0.02171 2.35364 A6 1.50962 -0.00227 0.00000 -0.03683 -0.03675 1.47287 A7 1.46485 0.00729 0.00000 0.08014 0.07991 1.54476 A8 2.03451 0.00010 0.00000 0.00289 0.00346 2.03796 A9 1.90416 -0.00185 0.00000 -0.00544 -0.00578 1.89838 A10 1.44962 -0.00102 0.00000 -0.03010 -0.03069 1.41893 A11 2.34430 0.00174 0.00000 0.00323 0.00247 2.34677 A12 1.70216 -0.00245 0.00000 0.00469 0.00563 1.70779 A13 1.54700 0.00368 0.00000 -0.01007 -0.01064 1.53636 A14 2.09681 -0.00063 0.00000 0.00043 0.00018 2.09699 A15 1.88661 -0.00352 0.00000 -0.02520 -0.02492 1.86170 A16 2.17492 0.00287 0.00000 0.01480 0.01491 2.18984 A17 1.84071 0.00226 0.00000 0.02155 0.02123 1.86195 A18 2.08962 -0.00328 0.00000 -0.01853 -0.01842 2.07120 A19 2.18566 0.00111 0.00000 -0.00422 -0.00369 2.18197 A20 1.83865 -0.00095 0.00000 0.00566 0.00709 1.84574 A21 1.92283 0.00462 0.00000 0.00297 0.00304 1.92587 A22 1.97755 -0.00395 0.00000 -0.05900 -0.06016 1.91739 A23 1.89889 -0.00270 0.00000 -0.00738 -0.01045 1.88844 A24 1.82620 0.00619 0.00000 0.07881 0.08146 1.90766 A25 1.98929 -0.00307 0.00000 -0.01356 -0.01528 1.97401 A26 2.06185 0.00488 0.00000 -0.14209 -0.14421 1.91764 A27 1.83573 0.00020 0.00000 0.02557 0.02275 1.85848 A28 1.92624 0.00334 0.00000 -0.00320 -0.00264 1.92360 A29 1.99857 -0.00295 0.00000 -0.00449 -0.00443 1.99414 A30 1.86730 -0.00162 0.00000 0.01015 0.01126 1.87856 A31 1.91227 0.00329 0.00000 -0.00644 -0.00520 1.90707 A32 1.91775 -0.00206 0.00000 -0.01865 -0.01929 1.89846 A33 1.96968 0.00911 0.00000 0.01302 0.01054 1.98021 A34 1.99610 -0.00045 0.00000 0.01152 0.01088 2.00698 A35 2.11231 0.00033 0.00000 -0.01659 -0.01755 2.09476 A36 2.04155 0.00123 0.00000 0.03266 0.03303 2.07458 A37 1.99361 -0.00043 0.00000 0.00735 0.00659 2.00021 A38 2.11313 0.00109 0.00000 -0.01450 -0.01549 2.09763 A39 2.02057 0.00176 0.00000 0.03778 0.03817 2.05873 A40 2.11360 -0.00085 0.00000 -0.00885 -0.00849 2.10511 A41 2.06618 0.00107 0.00000 -0.00481 -0.00575 2.06043 A42 2.09831 -0.00050 0.00000 0.01121 0.01140 2.10970 A43 2.06271 0.00180 0.00000 -0.00414 -0.00536 2.05735 A44 2.12089 -0.00222 0.00000 -0.01396 -0.01361 2.10728 A45 2.09284 0.00008 0.00000 0.01421 0.01439 2.10723 D1 -3.08656 -0.00068 0.00000 -0.03168 -0.03147 -3.11803 D2 0.06332 0.00142 0.00000 -0.02556 -0.02567 0.03765 D3 -1.47078 -0.00554 0.00000 -0.10190 -0.10013 -1.57091 D4 3.08576 0.00004 0.00000 0.01526 0.01531 3.10107 D5 -0.07498 -0.00054 0.00000 0.04569 0.04577 -0.02922 D6 1.42822 0.00330 0.00000 0.02503 0.02444 1.45266 D7 -0.02673 -0.00165 0.00000 -0.00429 -0.00441 -0.03113 D8 2.55475 -0.00087 0.00000 -0.00590 -0.00549 2.54926 D9 3.12504 0.00096 0.00000 0.00360 0.00338 3.12843 D10 -0.57667 0.00175 0.00000 0.00199 0.00230 -0.57437 D11 1.74157 -0.00260 0.00000 -0.01744 -0.01932 1.72225 D12 -1.96014 -0.00182 0.00000 -0.01905 -0.02040 -1.98054 D13 1.59335 0.00127 0.00000 0.10886 0.10626 1.69961 D14 -2.64576 -0.00181 0.00000 0.06471 0.06472 -2.58104 D15 -0.29754 -0.00113 0.00000 0.07949 0.07891 -0.21863 D16 -2.58958 0.00079 0.00000 -0.03523 -0.03534 -2.62492 D17 0.05859 -0.00070 0.00000 -0.04938 -0.04863 0.00996 D18 0.52807 0.00002 0.00000 0.00277 0.00274 0.53081 D19 -3.10694 -0.00147 0.00000 -0.01138 -0.01055 -3.11749 D20 2.25944 0.00044 0.00000 -0.00014 0.00047 2.25991 D21 -1.37558 -0.00104 0.00000 -0.01429 -0.01282 -1.38839 D22 -2.13843 0.00185 0.00000 0.06037 0.06226 -2.07617 D23 2.12014 0.00166 0.00000 0.06041 0.06180 2.18195 D24 -0.22854 -0.00046 0.00000 0.05831 0.06049 -0.16804 D25 -0.01870 0.00130 0.00000 0.03119 0.03122 0.01252 D26 -2.56008 0.00226 0.00000 0.03814 0.03772 -2.52236 D27 2.60194 -0.00164 0.00000 0.01038 0.01085 2.61279 D28 0.06056 -0.00067 0.00000 0.01733 0.01735 0.07790 D29 2.99755 -0.00167 0.00000 -0.10095 -0.09772 2.89983 D30 -1.22427 0.00188 0.00000 -0.09812 -0.09560 -1.31987 D31 0.90815 0.00036 0.00000 -0.07331 -0.07152 0.83662 D32 1.97284 0.00094 0.00000 0.11851 0.11915 2.09200 D33 -0.03541 0.00113 0.00000 0.09447 0.09478 0.05937 D34 -2.21012 0.00345 0.00000 0.12547 0.12578 -2.08433 D35 -0.03457 0.00107 0.00000 0.11428 0.11492 0.08035 D36 -2.04283 0.00126 0.00000 0.09023 0.09055 -1.95228 D37 2.06565 0.00358 0.00000 0.12124 0.12156 2.18721 D38 -2.06484 -0.00303 0.00000 0.02897 0.02927 -2.03557 D39 2.21009 -0.00283 0.00000 0.00492 0.00490 2.21499 D40 0.03538 -0.00052 0.00000 0.03592 0.03591 0.07129 D41 -0.85321 -0.00570 0.00000 -0.21028 -0.20856 -1.06177 D42 1.69269 -0.00098 0.00000 -0.14438 -0.14276 1.54992 D43 1.14038 -0.00508 0.00000 -0.18539 -0.18428 0.95610 D44 -2.59691 -0.00036 0.00000 -0.11950 -0.11849 -2.71540 D45 -3.07064 -0.00601 0.00000 -0.15050 -0.15142 3.06113 D46 -0.52474 -0.00129 0.00000 -0.08460 -0.08563 -0.61037 D47 1.64406 -0.00281 0.00000 -0.03053 -0.03196 1.61210 D48 -2.59041 0.00036 0.00000 -0.01709 -0.01814 -2.60855 D49 -0.51221 -0.00123 0.00000 -0.03703 -0.03756 -0.54978 D50 3.06680 0.00407 0.00000 0.09747 0.09803 -3.11835 D51 0.47336 0.00163 0.00000 0.03481 0.03528 0.50864 D52 -1.15919 0.00474 0.00000 0.12262 0.12048 -1.03871 D53 2.53055 0.00230 0.00000 0.05995 0.05773 2.58828 D54 0.88761 0.00351 0.00000 0.12021 0.11994 1.00754 D55 -1.70583 0.00107 0.00000 0.05754 0.05718 -1.64865 D56 -0.51713 -0.00327 0.00000 -0.06845 -0.06929 -0.58642 D57 2.74909 -0.00015 0.00000 -0.03368 -0.03397 2.71512 D58 -3.09702 -0.00527 0.00000 -0.12586 -0.12705 3.05911 D59 0.16920 -0.00214 0.00000 -0.09109 -0.09174 0.07745 D60 -2.72982 -0.00074 0.00000 0.03318 0.03355 -2.69627 D61 0.51981 0.00221 0.00000 0.05844 0.05941 0.57922 D62 -0.19252 0.00335 0.00000 0.08999 0.09067 -0.10186 D63 3.05710 0.00630 0.00000 0.11525 0.11653 -3.10955 D64 0.01337 0.00060 0.00000 0.02158 0.02177 0.03514 D65 3.03240 -0.00265 0.00000 -0.01466 -0.01560 3.01680 D66 -3.02117 0.00355 0.00000 0.04788 0.04899 -2.97218 D67 -0.00213 0.00030 0.00000 0.01164 0.01161 0.00947 Item Value Threshold Converged? Maximum Force 0.017795 0.000450 NO RMS Force 0.004070 0.000300 NO Maximum Displacement 0.320493 0.001800 NO RMS Displacement 0.057223 0.001200 NO Predicted change in Energy=-1.735387D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.761668 0.779265 -3.529357 2 6 0 -10.065805 0.235395 -3.537260 3 8 0 -10.123334 -0.983863 -3.479781 4 6 0 -8.875263 2.182388 -3.568621 5 8 0 -7.835148 2.819578 -3.523556 6 6 0 -10.317623 2.544347 -3.644192 7 1 0 -10.627281 3.463355 -4.148330 8 6 0 -11.052359 1.311696 -3.634634 9 1 0 -11.976207 1.127761 -4.189374 10 6 0 -11.084736 1.033177 -0.939850 11 1 0 -11.468056 0.796787 0.087757 12 1 0 -10.489562 0.135423 -1.257201 13 6 0 -10.151964 2.227031 -0.892637 14 1 0 -9.156899 1.869585 -1.274148 15 1 0 -10.008183 2.564576 0.166595 16 6 0 -10.601602 3.385218 -1.706556 17 1 0 -9.919862 4.252837 -1.699294 18 6 0 -12.220206 1.220266 -1.868900 19 1 0 -12.866835 0.341586 -1.982530 20 6 0 -12.799710 2.489124 -2.028998 21 1 0 -13.843859 2.590104 -2.353863 22 6 0 -11.974848 3.602136 -1.924010 23 1 0 -12.354714 4.606072 -2.155765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.413021 0.000000 3 O 2.228275 1.221967 0.000000 4 C 1.408261 2.282357 3.404514 0.000000 5 O 2.240838 3.413799 4.438905 1.220608 0.000000 6 C 2.355780 2.325103 3.537378 1.489002 2.500598 7 H 3.326858 3.332925 4.525337 2.246443 2.932712 8 C 2.354109 1.463282 2.481262 2.345678 3.554784 9 H 3.300050 2.207081 2.897519 3.333680 4.522602 10 C 3.488074 2.901933 3.382897 3.621172 4.519578 11 H 4.517560 3.927113 4.207888 4.691648 5.507385 12 H 2.926233 2.321257 2.515310 3.484062 4.403064 13 C 3.313796 3.311808 4.123587 2.965274 3.555346 14 H 2.535937 2.935705 3.733762 2.332761 2.776572 15 H 4.289661 4.375722 5.089276 3.921914 4.290026 16 C 3.674092 3.682382 4.739402 2.809685 3.357783 17 H 4.093439 4.420323 5.534849 2.978645 3.119005 18 C 3.861747 2.897386 3.442383 3.873419 4.952214 19 H 4.408699 3.205344 3.394904 4.672994 5.816621 20 C 4.634704 3.850765 4.618377 4.226796 5.195169 21 H 5.521738 4.606385 5.280459 5.131161 6.125802 22 C 4.568399 4.193085 5.184584 3.785215 4.506447 23 H 5.425974 5.123520 6.162747 4.469562 5.048653 6 7 8 9 10 6 C 0.000000 7 H 1.092986 0.000000 8 C 1.435045 2.252601 0.000000 9 H 2.248297 2.697459 1.093190 0.000000 10 C 3.191482 4.050848 2.709332 3.370915 0.000000 11 H 4.278423 5.075620 3.780758 4.319908 1.121959 12 H 3.395616 4.410525 2.711558 3.434019 1.122901 13 C 2.774741 3.514820 3.027721 3.924886 1.515777 14 H 2.723912 3.600424 3.078296 4.122784 2.127883 15 H 3.823383 4.450805 4.136345 4.991194 2.174481 16 C 2.131230 2.443159 2.867082 3.626298 2.520585 17 H 2.619118 2.668614 3.698432 4.493902 3.507120 18 C 2.919704 3.572766 2.118973 2.335100 1.478996 19 H 3.756561 4.410412 2.638728 2.506281 2.177466 20 C 2.961867 3.187498 2.649083 2.683038 2.499432 21 H 3.755181 3.785374 3.326737 2.999279 3.469325 22 C 2.612343 2.604380 3.003887 3.354759 2.891439 23 H 3.258200 2.874046 3.838763 4.046911 3.982069 11 12 13 14 15 11 H 0.000000 12 H 1.789907 0.000000 13 C 2.176894 2.149815 0.000000 14 H 2.889139 2.187143 1.124043 0.000000 15 H 2.294019 2.856520 1.120973 1.812025 0.000000 16 C 3.266538 3.282627 1.485273 2.138057 2.129388 17 H 4.187450 4.180084 2.192819 2.538257 2.517850 18 C 2.138590 2.132180 2.498858 3.187350 3.292940 19 H 2.539661 2.494000 3.480416 4.074336 4.210976 20 C 3.019595 3.387088 2.893193 3.771432 3.552315 21 H 3.849926 4.298772 3.987116 4.863387 4.589746 22 C 3.489129 3.829988 2.505504 3.371185 3.052037 23 H 4.508903 4.926755 3.479574 4.300190 3.881658 16 17 18 19 20 16 C 0.000000 17 H 1.103443 0.000000 18 C 2.707997 3.810097 0.000000 19 H 3.804095 4.905380 1.096868 0.000000 20 C 2.395544 3.393068 1.404086 2.149090 0.000000 21 H 3.400506 4.311716 2.178966 2.479576 1.098172 22 C 1.407175 2.167228 2.395108 3.380866 1.389322 23 H 2.183042 2.502328 3.400598 4.298619 2.166924 21 22 23 21 H 0.000000 22 C 2.168452 0.000000 23 H 2.514145 1.098134 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 8 0 -2.130819 0.104987 0.197397 2 6 0 -1.343675 1.182554 -0.267236 3 8 0 -1.742475 2.294010 0.047134 4 6 0 -1.520054 -1.092533 -0.222260 5 8 0 -2.049284 -2.133444 0.133130 6 6 0 -0.310336 -0.758179 -1.023458 7 1 0 0.026564 -1.431346 -1.815899 8 6 0 -0.218516 0.673637 -1.052229 9 1 0 0.137180 1.262474 -1.901827 10 6 0 1.072048 0.912882 1.317937 11 1 0 1.798739 1.288776 2.085671 12 1 0 0.105319 1.444428 1.527221 13 6 0 0.842004 -0.574952 1.494027 14 1 0 -0.255333 -0.705893 1.699397 15 1 0 1.402211 -0.950186 2.389543 16 6 0 1.221186 -1.394746 0.314961 17 1 0 1.037251 -2.477531 0.421400 18 6 0 1.543241 1.270828 -0.037527 19 1 0 1.641700 2.348422 -0.217017 20 6 0 2.398319 0.405839 -0.739021 21 1 0 3.073967 0.793661 -1.513021 22 6 0 2.249306 -0.961426 -0.542561 23 1 0 2.811877 -1.680668 -1.152562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2391662 0.8754891 0.6664545 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 470.8685602850 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.002874 -0.000737 0.011921 Ang= 1.41 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) = -0.466787280585E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001394175 0.000807937 0.002228363 2 6 0.013409798 -0.014960973 -0.001544819 3 8 0.000457030 -0.000656772 -0.000041185 4 6 -0.003022672 -0.000118441 -0.001866003 5 8 0.000229216 -0.001445702 -0.000630039 6 6 -0.004910357 0.003226732 0.015584041 7 1 0.000003502 -0.001251257 -0.001301938 8 6 -0.019213951 0.017653629 0.003786325 9 1 -0.000584327 0.001567580 -0.004090584 10 6 0.004886419 -0.001854079 0.006009394 11 1 -0.002418301 0.001413158 0.001394029 12 1 -0.000213699 -0.004541750 0.002285835 13 6 0.003970599 -0.002936452 0.001120733 14 1 0.004923931 0.003382838 0.003662719 15 1 0.000031101 0.000743875 0.001520063 16 6 -0.000026911 -0.000361627 -0.010872695 17 1 0.001438793 -0.001055868 -0.004142009 18 6 0.002498542 0.000825878 -0.006801243 19 1 -0.000225482 -0.005543190 -0.006817800 20 6 0.003403713 0.010680731 0.001419994 21 1 -0.000807139 -0.000138187 0.000432410 22 6 -0.005460118 -0.006428730 -0.001936284 23 1 0.000236138 0.000990670 0.000600691 ------------------------------------------------------------------- Cartesian Forces: Max 0.019213951 RMS 0.005484419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039837884 RMS 0.006359636 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39828 -0.00255 0.00245 0.00553 0.00857 Eigenvalues --- 0.00974 0.01182 0.01239 0.01854 0.01967 Eigenvalues --- 0.02338 0.02584 0.02618 0.02802 0.03119 Eigenvalues --- 0.03435 0.03483 0.03839 0.04045 0.04546 Eigenvalues --- 0.05102 0.05460 0.06273 0.06814 0.07212 Eigenvalues --- 0.07739 0.08358 0.08929 0.09453 0.09927 Eigenvalues --- 0.10529 0.10749 0.10954 0.11348 0.15304 Eigenvalues --- 0.17027 0.17692 0.18617 0.20142 0.21058 Eigenvalues --- 0.22882 0.28433 0.29160 0.30387 0.32831 Eigenvalues --- 0.38064 0.38464 0.39771 0.40082 0.40426 Eigenvalues --- 0.40973 0.42344 0.42559 0.42912 0.46034 Eigenvalues --- 0.47865 0.57314 0.62364 0.70037 0.73063 Eigenvalues --- 0.89440 1.00467 1.09641 Eigenvectors required to have negative eigenvalues: A33 A26 R10 D31 R22 1 -0.41667 -0.38935 0.32796 -0.18828 0.16742 R20 A7 R8 D29 R24 1 0.16447 -0.15718 -0.14816 -0.14486 -0.14284 RFO step: Lambda0=8.441798325D-03 Lambda=-1.21388116D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.07218067 RMS(Int)= 0.00298575 Iteration 2 RMS(Cart)= 0.00352072 RMS(Int)= 0.00119640 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00119638 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67022 0.00038 0.00000 0.00978 0.00997 2.68019 R2 2.66123 0.00075 0.00000 -0.01444 -0.01414 2.64709 R3 2.30918 0.00063 0.00000 -0.00176 -0.00176 2.30742 R4 2.76520 0.02392 0.00000 0.05405 0.05428 2.81948 R5 4.38654 -0.00379 0.00000 0.10892 0.10811 4.49465 R6 2.30661 -0.00058 0.00000 -0.00136 -0.00136 2.30526 R7 2.81381 0.00624 0.00000 0.05859 0.05797 2.87178 R8 4.40828 -0.00940 0.00000 0.13949 0.14023 4.54851 R9 2.06544 -0.00045 0.00000 0.00664 0.00664 2.07209 R10 2.71184 -0.00313 0.00000 -0.08194 -0.08257 2.62928 R11 2.06583 0.00231 0.00000 -0.00251 -0.00251 2.06332 R12 2.12019 0.00181 0.00000 0.00641 0.00641 2.12661 R13 2.12198 -0.00171 0.00000 0.01010 0.00954 2.13152 R14 2.86440 0.00444 0.00000 0.03066 0.03011 2.89451 R15 2.79490 0.00766 0.00000 0.00999 0.01013 2.80503 R16 2.12413 -0.00822 0.00000 0.00467 0.00546 2.12959 R17 2.11833 0.00166 0.00000 0.00944 0.00944 2.12777 R18 2.80676 0.00715 0.00000 0.02300 0.02205 2.82881 R19 2.08520 0.00003 0.00000 0.00345 0.00345 2.08866 R20 2.65918 0.00132 0.00000 -0.00185 -0.00159 2.65758 R21 2.07278 0.00528 0.00000 0.05281 0.05281 2.12559 R22 2.65334 0.00488 0.00000 -0.03338 -0.03267 2.62066 R23 2.07524 0.00063 0.00000 0.00393 0.00393 2.07918 R24 2.62544 -0.00699 0.00000 0.00503 0.00602 2.63146 R25 2.07517 0.00070 0.00000 0.00300 0.00300 2.07818 A1 1.88482 -0.00139 0.00000 -0.00455 -0.00566 1.87916 A2 2.01223 0.00072 0.00000 -0.00205 -0.00182 2.01041 A3 1.91720 -0.00022 0.00000 -0.00689 -0.00634 1.91086 A4 1.75135 0.00689 0.00000 -0.02320 -0.02385 1.72749 A5 2.35364 -0.00047 0.00000 0.00935 0.00822 2.36186 A6 1.47287 0.00402 0.00000 -0.01203 -0.01188 1.46099 A7 1.54476 -0.01064 0.00000 0.00964 0.00962 1.55438 A8 2.03796 -0.00143 0.00000 0.00815 0.00838 2.04634 A9 1.89838 0.00427 0.00000 -0.00194 -0.00163 1.89675 A10 1.41893 0.00357 0.00000 -0.01522 -0.01454 1.40438 A11 2.34677 -0.00288 0.00000 -0.00614 -0.00670 2.34008 A12 1.70779 0.00068 0.00000 -0.01852 -0.01872 1.68906 A13 1.53636 -0.00572 0.00000 0.03654 0.03659 1.57295 A14 2.09699 -0.00093 0.00000 -0.02905 -0.02975 2.06724 A15 1.86170 0.00133 0.00000 0.00697 0.00691 1.86861 A16 2.18984 -0.00259 0.00000 -0.01417 -0.01581 2.17403 A17 1.86195 -0.00386 0.00000 0.00732 0.00671 1.86866 A18 2.07120 0.00345 0.00000 0.02822 0.02514 2.09633 A19 2.18197 -0.00077 0.00000 0.02820 0.02555 2.20752 A20 1.84574 0.00265 0.00000 0.01866 0.01926 1.86499 A21 1.92587 -0.00235 0.00000 -0.01386 -0.01473 1.91114 A22 1.91739 0.00487 0.00000 -0.03500 -0.03496 1.88243 A23 1.88844 0.00571 0.00000 0.00345 0.00214 1.89058 A24 1.90766 -0.00923 0.00000 0.03115 0.03194 1.93960 A25 1.97401 -0.00149 0.00000 -0.00165 -0.00194 1.97207 A26 1.91764 -0.03487 0.00000 0.02799 0.02613 1.94377 A27 1.85848 0.00563 0.00000 0.04209 0.04092 1.89939 A28 1.92360 -0.00184 0.00000 -0.01583 -0.01659 1.90701 A29 1.99414 -0.00205 0.00000 -0.00709 -0.00955 1.98458 A30 1.87856 0.00109 0.00000 -0.00935 -0.00868 1.86988 A31 1.90707 -0.00861 0.00000 0.03679 0.03807 1.94514 A32 1.89846 0.00574 0.00000 -0.04421 -0.04467 1.85379 A33 1.98021 -0.03984 0.00000 -0.12334 -0.12085 1.85937 A34 2.00698 -0.00010 0.00000 -0.00495 -0.00407 2.00291 A35 2.09476 0.00087 0.00000 -0.01501 -0.01723 2.07753 A36 2.07458 -0.00032 0.00000 0.01847 0.01951 2.09409 A37 2.00021 0.00077 0.00000 0.00794 0.00163 2.00184 A38 2.09763 -0.00050 0.00000 0.03096 0.02657 2.12421 A39 2.05873 0.00078 0.00000 0.04846 0.04359 2.10232 A40 2.10511 -0.00067 0.00000 0.00062 0.00017 2.10528 A41 2.06043 0.00096 0.00000 0.00606 0.00657 2.06700 A42 2.10970 -0.00047 0.00000 -0.01015 -0.01066 2.09904 A43 2.05735 0.00133 0.00000 0.00287 0.00300 2.06035 A44 2.10728 -0.00124 0.00000 -0.00608 -0.00615 2.10114 A45 2.10723 -0.00018 0.00000 0.00137 0.00122 2.10844 D1 -3.11803 -0.00253 0.00000 -0.00089 -0.00112 -3.11915 D2 0.03765 -0.00368 0.00000 -0.02505 -0.02524 0.01240 D3 -1.57091 0.00532 0.00000 -0.02558 -0.02576 -1.59667 D4 3.10107 0.00235 0.00000 0.04452 0.04410 -3.13801 D5 -0.02922 0.00530 0.00000 0.03970 0.03919 0.00998 D6 1.45266 -0.00034 0.00000 0.07382 0.07361 1.52628 D7 -0.03113 0.00039 0.00000 -0.00056 -0.00051 -0.03164 D8 2.54926 -0.00187 0.00000 0.10254 0.10286 2.65212 D9 3.12843 -0.00110 0.00000 -0.03118 -0.03140 3.09703 D10 -0.57437 -0.00336 0.00000 0.07191 0.07197 -0.50239 D11 1.72225 0.00386 0.00000 -0.02203 -0.02266 1.69959 D12 -1.98054 0.00160 0.00000 0.08107 0.08071 -1.89983 D13 1.69961 -0.00301 0.00000 -0.04835 -0.05047 1.64914 D14 -2.58104 -0.00183 0.00000 -0.05176 -0.05310 -2.63415 D15 -0.21863 -0.00109 0.00000 -0.04224 -0.04478 -0.26341 D16 -2.62492 -0.00066 0.00000 0.02498 0.02467 -2.60025 D17 0.00996 -0.00513 0.00000 -0.03995 -0.03997 -0.03001 D18 0.53081 0.00301 0.00000 0.01880 0.01844 0.54926 D19 -3.11749 -0.00146 0.00000 -0.04613 -0.04620 3.11950 D20 2.25991 -0.00203 0.00000 0.02812 0.02724 2.28716 D21 -1.38839 -0.00651 0.00000 -0.03681 -0.03739 -1.42579 D22 -2.07617 0.00327 0.00000 0.01852 0.02003 -2.05613 D23 2.18195 0.00451 0.00000 0.00953 0.01029 2.19224 D24 -0.16804 0.00828 0.00000 0.01155 0.01301 -0.15503 D25 0.01252 0.00278 0.00000 0.02406 0.02364 0.03616 D26 -2.52236 0.00359 0.00000 -0.08675 -0.08749 -2.60986 D27 2.61279 -0.00128 0.00000 -0.05035 -0.05057 2.56222 D28 0.07790 -0.00047 0.00000 -0.16116 -0.16170 -0.08380 D29 2.89983 -0.00905 0.00000 0.08920 0.08920 2.98904 D30 -1.31987 -0.00756 0.00000 0.08457 0.08327 -1.23660 D31 0.83662 -0.01154 0.00000 0.10426 0.10298 0.93960 D32 2.09200 0.00413 0.00000 -0.14480 -0.14529 1.94670 D33 0.05937 0.00064 0.00000 -0.14912 -0.14902 -0.08965 D34 -2.08433 -0.00400 0.00000 -0.07348 -0.07282 -2.15715 D35 0.08035 -0.00099 0.00000 -0.16159 -0.16151 -0.08116 D36 -1.95228 -0.00448 0.00000 -0.16590 -0.16523 -2.11751 D37 2.18721 -0.00912 0.00000 -0.09026 -0.08903 2.09818 D38 -2.03557 0.00764 0.00000 -0.20228 -0.20237 -2.23794 D39 2.21499 0.00415 0.00000 -0.20659 -0.20610 2.00889 D40 0.07129 -0.00049 0.00000 -0.13095 -0.12990 -0.05861 D41 -1.06177 -0.00270 0.00000 -0.11965 -0.11875 -1.18052 D42 1.54992 -0.00042 0.00000 0.06223 0.06265 1.61257 D43 0.95610 -0.00203 0.00000 -0.09916 -0.09782 0.85828 D44 -2.71540 0.00025 0.00000 0.08272 0.08358 -2.63182 D45 3.06113 -0.00224 0.00000 -0.07397 -0.07334 2.98778 D46 -0.61037 0.00004 0.00000 0.10791 0.10805 -0.50232 D47 1.61210 0.00645 0.00000 0.04924 0.05132 1.66342 D48 -2.60855 0.00778 0.00000 0.04792 0.04875 -2.55981 D49 -0.54978 0.01053 0.00000 0.01003 0.01089 -0.53889 D50 -3.11835 0.00185 0.00000 0.09499 0.09495 -3.02340 D51 0.50864 0.00100 0.00000 0.09278 0.09297 0.60161 D52 -1.03871 0.00157 0.00000 0.17022 0.16992 -0.86879 D53 2.58828 0.00072 0.00000 0.16801 0.16793 2.75622 D54 1.00754 0.00130 0.00000 0.15458 0.15443 1.16197 D55 -1.64865 0.00045 0.00000 0.15236 0.15245 -1.49620 D56 -0.58642 -0.00133 0.00000 -0.02905 -0.02961 -0.61603 D57 2.71512 -0.00074 0.00000 -0.01629 -0.01676 2.69835 D58 3.05911 -0.00230 0.00000 -0.02448 -0.02456 3.03455 D59 0.07745 -0.00171 0.00000 -0.01172 -0.01171 0.06575 D60 -2.69627 -0.00001 0.00000 -0.06870 -0.07018 -2.76646 D61 0.57922 0.00152 0.00000 -0.03888 -0.03961 0.53961 D62 -0.10186 0.00233 0.00000 0.10700 0.10882 0.00696 D63 -3.10955 0.00385 0.00000 0.13682 0.13939 -2.97016 D64 0.03514 -0.00065 0.00000 0.00464 0.00429 0.03943 D65 3.01680 -0.00134 0.00000 -0.00883 -0.00933 3.00747 D66 -2.97218 0.00089 0.00000 0.03368 0.03388 -2.93830 D67 0.00947 0.00020 0.00000 0.02020 0.02027 0.02974 Item Value Threshold Converged? Maximum Force 0.039838 0.000450 NO RMS Force 0.006360 0.000300 NO Maximum Displacement 0.345629 0.001800 NO RMS Displacement 0.072291 0.001200 NO Predicted change in Energy=-4.635403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.718259 0.815613 -3.495808 2 6 0 -10.017447 0.255092 -3.593207 3 8 0 -10.061984 -0.964317 -3.548642 4 6 0 -8.852643 2.209415 -3.533727 5 8 0 -7.830128 2.871155 -3.465196 6 6 0 -10.328487 2.553041 -3.648759 7 1 0 -10.611844 3.465865 -4.186140 8 6 0 -11.023843 1.349758 -3.715486 9 1 0 -11.965380 1.172243 -4.239082 10 6 0 -11.103219 1.000108 -0.919149 11 1 0 -11.443533 0.776822 0.130015 12 1 0 -10.528392 0.097460 -1.275622 13 6 0 -10.152619 2.201048 -0.903649 14 1 0 -9.115869 1.847677 -1.168702 15 1 0 -10.103037 2.622129 0.139441 16 6 0 -10.590188 3.326490 -1.788380 17 1 0 -9.861111 4.151878 -1.882193 18 6 0 -12.311468 1.227762 -1.750787 19 1 0 -12.951080 0.316282 -1.909865 20 6 0 -12.836796 2.497022 -1.941075 21 1 0 -13.886358 2.629665 -2.243369 22 6 0 -11.964929 3.582798 -1.937244 23 1 0 -12.317111 4.588839 -2.207877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.418295 0.000000 3 O 2.230816 1.221036 0.000000 4 C 1.400779 2.275893 3.396367 0.000000 5 O 2.239412 3.412409 4.438354 1.219890 0.000000 6 C 2.373791 2.319570 3.528861 1.519680 2.525211 7 H 3.329573 3.318726 4.509464 2.258118 2.934516 8 C 2.376823 1.492005 2.511564 2.342255 3.546422 9 H 3.350140 2.247835 2.943555 3.355948 4.537126 10 C 3.515856 2.980694 3.443453 3.655617 4.549318 11 H 4.535992 4.020984 4.297996 4.710419 5.510760 12 H 2.953227 2.378469 2.551770 3.516750 4.446149 13 C 3.270490 3.322460 4.125984 2.933822 3.522006 14 H 2.576562 3.037663 3.803493 2.406965 2.823919 15 H 4.289073 4.420731 5.144536 3.902049 4.268670 16 C 3.567062 3.608174 4.667821 2.704284 3.261437 17 H 3.878212 4.258750 5.384502 2.741848 2.875942 18 C 4.015734 3.098892 3.619071 4.013227 5.071720 19 H 4.547673 3.382837 3.559832 4.797716 5.930479 20 C 4.712396 3.962893 4.718551 4.300318 5.246870 21 H 5.618597 4.735940 5.407984 5.213437 6.182969 22 C 4.541729 4.196252 5.185949 3.757827 4.465160 23 H 5.371008 5.097936 6.141725 4.407048 4.966317 6 7 8 9 10 6 C 0.000000 7 H 1.096501 0.000000 8 C 1.391353 2.206619 0.000000 9 H 2.221375 2.663751 1.091860 0.000000 10 C 3.234592 4.122455 2.819229 3.434371 0.000000 11 H 4.321738 5.152849 3.910534 4.417884 1.125352 12 H 3.420763 4.452441 2.786872 3.464417 1.127950 13 C 2.773167 3.547590 3.064335 3.933149 1.531711 14 H 2.849327 3.736496 3.220930 4.243013 2.174905 15 H 3.795532 4.436375 4.162604 4.974129 2.179893 16 C 2.031679 2.401905 2.794506 3.540887 2.535906 17 H 2.428060 2.518408 3.544684 4.342937 3.521923 18 C 3.048094 3.718706 2.352213 2.512862 1.484356 19 H 3.860679 4.535783 2.835945 2.670118 2.205386 20 C 3.034952 3.305962 2.784160 2.791996 2.508062 21 H 3.826152 3.898209 3.463998 3.130033 3.486385 22 C 2.582175 2.627174 3.005703 3.333052 2.906777 23 H 3.189864 2.842978 3.799614 3.990318 4.001668 11 12 13 14 15 11 H 0.000000 12 H 1.809650 0.000000 13 C 2.182508 2.169021 0.000000 14 H 2.872528 2.251647 1.126931 0.000000 15 H 2.280828 2.925284 1.125969 1.812600 0.000000 16 C 3.302915 3.270073 1.496942 2.178188 2.109487 17 H 4.236042 4.153493 2.201878 2.524639 2.546697 18 C 2.119923 2.163960 2.515066 3.306807 3.224033 19 H 2.577966 2.513874 3.520824 4.195633 4.198564 20 C 3.031450 3.395505 2.892864 3.855322 3.437679 21 H 3.877290 4.315615 3.989908 4.952169 4.471169 22 C 3.524049 3.827396 2.502403 3.423222 2.949941 23 H 4.556353 4.923525 3.476720 4.340714 3.778885 16 17 18 19 20 16 C 0.000000 17 H 1.105269 0.000000 18 C 2.714568 3.817325 0.000000 19 H 3.827522 4.925492 1.124814 0.000000 20 C 2.399705 3.405395 1.386795 2.183956 0.000000 21 H 3.399606 4.318586 2.165236 2.517482 1.100253 22 C 1.406332 2.180122 2.387687 3.412239 1.392507 23 H 2.179854 2.515738 3.392020 4.329604 2.171855 21 22 23 21 H 0.000000 22 C 2.166578 0.000000 23 H 2.510409 1.099724 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 8 0 -2.125945 0.165321 0.238583 2 6 0 -1.344464 1.216311 -0.305724 3 8 0 -1.705307 2.342785 -0.002776 4 6 0 -1.560840 -1.045831 -0.180881 5 8 0 -2.104308 -2.073437 0.188984 6 6 0 -0.338712 -0.743615 -1.032054 7 1 0 -0.076635 -1.441632 -1.836047 8 6 0 -0.238066 0.640987 -1.124847 9 1 0 0.175292 1.207189 -1.961930 10 6 0 1.133545 0.914301 1.323017 11 1 0 1.861230 1.229314 2.121552 12 1 0 0.188469 1.507092 1.489457 13 6 0 0.804788 -0.572524 1.488579 14 1 0 -0.268942 -0.673355 1.815552 15 1 0 1.443400 -1.005078 2.308871 16 6 0 1.083867 -1.390401 0.266275 17 1 0 0.744845 -2.440761 0.324808 18 6 0 1.738758 1.231015 0.005170 19 1 0 1.848479 2.329638 -0.209764 20 6 0 2.491281 0.299398 -0.694116 21 1 0 3.209361 0.622081 -1.462746 22 6 0 2.179056 -1.049713 -0.547520 23 1 0 2.663700 -1.811411 -1.175475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2377377 0.8575040 0.6586764 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 469.2113603098 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 0.006285 -0.000897 0.018567 Ang= 2.25 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) = -0.450068463454E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.004617036 0.000812895 -0.000618428 2 6 -0.003750658 0.000819960 0.002359469 3 8 -0.000455251 0.001634048 -0.001151890 4 6 -0.012285970 0.002613329 0.000054439 5 8 -0.001326777 -0.000659050 -0.000650930 6 6 0.020574496 0.011335082 -0.002770857 7 1 0.000316616 0.001277089 0.001878798 8 6 -0.004306475 -0.020467004 -0.002498613 9 1 -0.000909482 -0.000625162 0.004118092 10 6 0.006539728 0.006919704 -0.001695779 11 1 0.000314948 0.000079112 -0.000240273 12 1 -0.004138777 0.000004787 0.001627324 13 6 -0.005003425 -0.002204516 0.001435857 14 1 -0.002181187 0.003038975 0.000409082 15 1 0.000913509 -0.001502042 0.000110897 16 6 -0.004182331 0.002081413 0.002975244 17 1 -0.000827739 0.000581628 0.000778468 18 6 -0.004506220 -0.012660074 -0.002989401 19 1 0.008769974 0.012126709 -0.001900539 20 6 -0.000965022 -0.008820720 -0.002566863 21 1 -0.000079111 0.000006849 0.000567657 22 6 0.012083097 0.003822418 0.000606084 23 1 0.000023092 -0.000215431 0.000162164 ------------------------------------------------------------------- Cartesian Forces: Max 0.020574496 RMS 0.005507127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016643458 RMS 0.003501335 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39608 -0.00736 0.00469 0.00809 0.00853 Eigenvalues --- 0.01179 0.01224 0.01421 0.01888 0.01977 Eigenvalues --- 0.02371 0.02607 0.02638 0.02785 0.03119 Eigenvalues --- 0.03429 0.03471 0.03819 0.04016 0.04659 Eigenvalues --- 0.05164 0.05598 0.06377 0.06773 0.07105 Eigenvalues --- 0.07686 0.08431 0.08739 0.09292 0.09902 Eigenvalues --- 0.10420 0.10703 0.10882 0.11401 0.15237 Eigenvalues --- 0.16922 0.17859 0.18643 0.20117 0.21174 Eigenvalues --- 0.22653 0.28313 0.29091 0.30344 0.33425 Eigenvalues --- 0.38207 0.38435 0.39774 0.40135 0.40458 Eigenvalues --- 0.41051 0.42399 0.42616 0.42953 0.45988 Eigenvalues --- 0.48125 0.57356 0.62278 0.70036 0.73017 Eigenvalues --- 0.89456 1.00468 1.09654 Eigenvectors required to have negative eigenvalues: A33 A26 R10 D31 R22 1 -0.40562 -0.38794 0.32316 -0.19068 0.16832 R20 A7 D29 R8 R24 1 0.16650 -0.15524 -0.15019 -0.14528 -0.14452 RFO step: Lambda0=6.161905347D-04 Lambda=-1.16357703D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.05482350 RMS(Int)= 0.00210301 Iteration 2 RMS(Cart)= 0.00287376 RMS(Int)= 0.00098470 Iteration 3 RMS(Cart)= 0.00001378 RMS(Int)= 0.00098469 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68019 -0.00212 0.00000 -0.02066 -0.02102 2.65917 R2 2.64709 0.00124 0.00000 0.00649 0.00552 2.65261 R3 2.30742 -0.00166 0.00000 0.00050 0.00050 2.30792 R4 2.81948 -0.00737 0.00000 -0.01254 -0.01292 2.80656 R5 4.49465 -0.00515 0.00000 -0.14648 -0.14870 4.34596 R6 2.30526 -0.00151 0.00000 0.00188 0.00188 2.30714 R7 2.87178 -0.01230 0.00000 -0.07232 -0.07208 2.79970 R8 4.54851 0.00297 0.00000 0.13787 0.14020 4.68871 R9 2.07209 0.00006 0.00000 -0.00076 -0.00076 2.07132 R10 2.62928 0.01664 0.00000 0.03186 0.03163 2.66091 R11 2.06332 -0.00109 0.00000 -0.00325 -0.00325 2.06007 R12 2.12661 -0.00033 0.00000 -0.00248 -0.00248 2.12412 R13 2.13152 -0.00444 0.00000 -0.01987 -0.01972 2.11180 R14 2.89451 -0.00434 0.00000 0.00332 0.00432 2.89883 R15 2.80503 -0.00207 0.00000 0.01248 0.01265 2.81768 R16 2.12959 -0.00418 0.00000 0.00852 0.00864 2.13824 R17 2.12777 -0.00042 0.00000 -0.00092 -0.00092 2.12685 R18 2.82881 -0.00344 0.00000 -0.00285 -0.00295 2.82586 R19 2.08866 -0.00018 0.00000 0.00039 0.00039 2.08905 R20 2.65758 -0.00970 0.00000 -0.01470 -0.01486 2.64272 R21 2.12559 -0.01454 0.00000 -0.05590 -0.05590 2.06969 R22 2.62066 -0.00259 0.00000 0.00489 0.00496 2.62562 R23 2.07918 -0.00008 0.00000 -0.00008 -0.00008 2.07910 R24 2.63146 0.00679 0.00000 0.00517 0.00508 2.63653 R25 2.07818 -0.00024 0.00000 -0.00062 -0.00062 2.07756 A1 1.87916 0.00261 0.00000 0.00279 0.00265 1.88181 A2 2.01041 0.00176 0.00000 0.00731 0.00679 2.01720 A3 1.91086 -0.00024 0.00000 -0.00224 -0.00204 1.90883 A4 1.72749 0.00027 0.00000 -0.01486 -0.01775 1.70975 A5 2.36186 -0.00153 0.00000 -0.00507 -0.00476 2.35710 A6 1.46099 0.00210 0.00000 0.03587 0.03794 1.49893 A7 1.55438 -0.00367 0.00000 -0.02567 -0.02643 1.52794 A8 2.04634 0.00045 0.00000 -0.01733 -0.01718 2.02916 A9 1.89675 0.00040 0.00000 0.00511 0.00493 1.90167 A10 1.40438 0.00145 0.00000 0.02694 0.02684 1.43123 A11 2.34008 -0.00084 0.00000 0.01228 0.01227 2.35235 A12 1.68906 -0.00039 0.00000 -0.04931 -0.04914 1.63993 A13 1.57295 -0.00026 0.00000 0.03708 0.03710 1.61005 A14 2.06724 0.00062 0.00000 0.01249 0.01281 2.08005 A15 1.86861 -0.00086 0.00000 0.00719 0.00716 1.87577 A16 2.17403 0.00105 0.00000 -0.01047 -0.01052 2.16351 A17 1.86866 -0.00185 0.00000 -0.01146 -0.01224 1.85642 A18 2.09633 0.00063 0.00000 0.01704 0.01689 2.11323 A19 2.20752 0.00152 0.00000 0.00625 0.00709 2.21461 A20 1.86499 -0.00159 0.00000 -0.02307 -0.02478 1.84021 A21 1.91114 -0.00229 0.00000 -0.00009 0.00055 1.91169 A22 1.88243 0.00485 0.00000 0.03908 0.03798 1.92041 A23 1.89058 0.00614 0.00000 0.07957 0.08023 1.97081 A24 1.93960 -0.00567 0.00000 -0.10358 -0.10252 1.83708 A25 1.97207 -0.00154 0.00000 0.00621 0.00561 1.97768 A26 1.94377 -0.00853 0.00000 0.08453 0.08453 2.02830 A27 1.89939 -0.00177 0.00000 0.00125 0.00239 1.90178 A28 1.90701 -0.00099 0.00000 -0.00657 -0.00721 1.89980 A29 1.98458 0.00436 0.00000 -0.00912 -0.00890 1.97569 A30 1.86988 0.00301 0.00000 0.01880 0.01961 1.88948 A31 1.94514 -0.00398 0.00000 0.00558 0.00385 1.94898 A32 1.85379 -0.00056 0.00000 -0.00864 -0.00867 1.84512 A33 1.85937 -0.00996 0.00000 -0.03602 -0.03858 1.82078 A34 2.00291 0.00052 0.00000 0.00236 0.00229 2.00520 A35 2.07753 -0.00030 0.00000 0.00377 0.00360 2.08113 A36 2.09409 0.00029 0.00000 0.00638 0.00625 2.10034 A37 2.00184 0.00289 0.00000 0.02090 0.02046 2.02230 A38 2.12421 -0.00157 0.00000 -0.00927 -0.00916 2.11504 A39 2.10232 -0.00101 0.00000 0.00242 0.00189 2.10421 A40 2.10528 -0.00065 0.00000 -0.00067 -0.00078 2.10450 A41 2.06700 0.00156 0.00000 0.00524 0.00540 2.07240 A42 2.09904 -0.00068 0.00000 -0.00269 -0.00281 2.09623 A43 2.06035 -0.00174 0.00000 -0.00528 -0.00535 2.05500 A44 2.10114 0.00076 0.00000 0.00525 0.00521 2.10635 A45 2.10844 0.00089 0.00000 -0.00254 -0.00255 2.10590 D1 -3.11915 0.00046 0.00000 -0.03396 -0.03338 3.13065 D2 0.01240 -0.00073 0.00000 -0.03324 -0.03347 -0.02107 D3 -1.59667 0.00316 0.00000 0.00008 0.00149 -1.59518 D4 -3.13801 0.00047 0.00000 0.02128 0.02105 -3.11697 D5 0.00998 0.00010 0.00000 0.01287 0.01253 0.02251 D6 1.52628 0.00025 0.00000 0.06103 0.06068 1.58695 D7 -0.03164 0.00139 0.00000 0.04283 0.04298 0.01134 D8 2.65212 0.00234 0.00000 0.06630 0.06717 2.71929 D9 3.09703 -0.00011 0.00000 0.04387 0.04296 3.13999 D10 -0.50239 0.00084 0.00000 0.06734 0.06715 -0.43524 D11 1.69959 0.00036 0.00000 0.01784 0.01480 1.71439 D12 -1.89983 0.00131 0.00000 0.04130 0.03899 -1.86084 D13 1.64914 -0.00367 0.00000 -0.08012 -0.07850 1.57064 D14 -2.63415 -0.00164 0.00000 -0.06756 -0.06645 -2.70060 D15 -0.26341 -0.00284 0.00000 -0.07312 -0.07217 -0.33558 D16 -2.60025 -0.00065 0.00000 0.00454 0.00452 -2.59573 D17 -0.03001 0.00085 0.00000 0.01382 0.01450 -0.01551 D18 0.54926 -0.00113 0.00000 -0.00570 -0.00607 0.54319 D19 3.11950 0.00038 0.00000 0.00358 0.00391 3.12341 D20 2.28716 -0.00207 0.00000 -0.03636 -0.03638 2.25078 D21 -1.42579 -0.00057 0.00000 -0.02708 -0.02640 -1.45219 D22 -2.05613 0.00137 0.00000 0.06011 0.05978 -1.99635 D23 2.19224 0.00079 0.00000 0.07006 0.07024 2.26248 D24 -0.15503 0.00174 0.00000 0.05725 0.05816 -0.09687 D25 0.03616 -0.00123 0.00000 -0.03301 -0.03369 0.00247 D26 -2.60986 -0.00186 0.00000 -0.06160 -0.06258 -2.67244 D27 2.56222 0.00015 0.00000 -0.01292 -0.01301 2.54921 D28 -0.08380 -0.00048 0.00000 -0.04151 -0.04190 -0.12569 D29 2.98904 -0.00593 0.00000 -0.00936 -0.00511 2.98392 D30 -1.23660 -0.00629 0.00000 0.01942 0.02404 -1.21256 D31 0.93960 -0.00775 0.00000 0.01349 0.01386 0.95346 D32 1.94670 0.00222 0.00000 -0.07368 -0.07161 1.87509 D33 -0.08965 0.00016 0.00000 -0.09323 -0.09239 -0.18205 D34 -2.15715 -0.00122 0.00000 -0.07199 -0.07115 -2.22830 D35 -0.08116 0.00194 0.00000 -0.09051 -0.08874 -0.16989 D36 -2.11751 -0.00012 0.00000 -0.11005 -0.10952 -2.22703 D37 2.09818 -0.00150 0.00000 -0.08881 -0.08828 2.00990 D38 -2.23794 0.00576 0.00000 -0.02005 -0.01863 -2.25657 D39 2.00889 0.00371 0.00000 -0.03959 -0.03942 1.96947 D40 -0.05861 0.00233 0.00000 -0.01835 -0.01818 -0.07678 D41 -1.18052 -0.00132 0.00000 0.00523 0.00606 -1.17446 D42 1.61257 -0.00052 0.00000 0.04916 0.05013 1.66270 D43 0.85828 -0.00350 0.00000 -0.05696 -0.05794 0.80034 D44 -2.63182 -0.00270 0.00000 -0.01303 -0.01386 -2.64568 D45 2.98778 -0.00081 0.00000 -0.02559 -0.02577 2.96201 D46 -0.50232 -0.00001 0.00000 0.01835 0.01831 -0.48401 D47 1.66342 -0.00135 0.00000 -0.09775 -0.09678 1.56664 D48 -2.55981 -0.00181 0.00000 -0.09450 -0.09310 -2.65291 D49 -0.53889 -0.00284 0.00000 -0.09089 -0.08981 -0.62870 D50 -3.02340 0.00000 0.00000 0.05714 0.05696 -2.96644 D51 0.60161 -0.00114 0.00000 0.02954 0.02936 0.63097 D52 -0.86879 -0.00216 0.00000 0.05626 0.05638 -0.81241 D53 2.75622 -0.00331 0.00000 0.02865 0.02878 2.78500 D54 1.16197 -0.00097 0.00000 0.07655 0.07672 1.23869 D55 -1.49620 -0.00211 0.00000 0.04895 0.04912 -1.44708 D56 -0.61603 0.00062 0.00000 -0.02903 -0.02893 -0.64496 D57 2.69835 0.00115 0.00000 -0.01217 -0.01206 2.68629 D58 3.03455 -0.00064 0.00000 -0.05693 -0.05690 2.97765 D59 0.06575 -0.00011 0.00000 -0.04007 -0.04003 0.02572 D60 -2.76646 -0.00017 0.00000 -0.00374 -0.00359 -2.77005 D61 0.53961 -0.00169 0.00000 -0.01642 -0.01632 0.52329 D62 0.00696 0.00142 0.00000 0.04607 0.04599 0.05295 D63 -2.97016 -0.00009 0.00000 0.03339 0.03327 -2.93689 D64 0.03943 0.00185 0.00000 0.01602 0.01605 0.05548 D65 3.00747 0.00131 0.00000 -0.00010 -0.00001 3.00746 D66 -2.93830 0.00034 0.00000 0.00319 0.00319 -2.93511 D67 0.02974 -0.00021 0.00000 -0.01293 -0.01287 0.01688 Item Value Threshold Converged? Maximum Force 0.016643 0.000450 NO RMS Force 0.003501 0.000300 NO Maximum Displacement 0.198878 0.001800 NO RMS Displacement 0.055766 0.001200 NO Predicted change in Energy=-5.999098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.757468 0.785880 -3.479326 2 6 0 -10.040914 0.221401 -3.598758 3 8 0 -10.084805 -0.998820 -3.572203 4 6 0 -8.894258 2.181405 -3.543895 5 8 0 -7.861108 2.828936 -3.481766 6 6 0 -10.330486 2.518442 -3.680301 7 1 0 -10.617836 3.417194 -4.238070 8 6 0 -11.047400 1.307079 -3.717128 9 1 0 -12.011106 1.131339 -4.195452 10 6 0 -11.064783 1.020675 -0.930218 11 1 0 -11.379216 0.719170 0.105970 12 1 0 -10.555409 0.123359 -1.359411 13 6 0 -10.147429 2.247606 -0.851183 14 1 0 -9.086704 1.929202 -1.083103 15 1 0 -10.172348 2.653281 0.198349 16 6 0 -10.591108 3.372489 -1.730924 17 1 0 -9.864301 4.199424 -1.830961 18 6 0 -12.266489 1.236537 -1.786101 19 1 0 -12.856841 0.342905 -2.015106 20 6 0 -12.807595 2.504404 -1.959879 21 1 0 -13.852251 2.627731 -2.282285 22 6 0 -11.959034 3.610167 -1.898274 23 1 0 -12.326834 4.614039 -2.154476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407172 0.000000 3 O 2.226118 1.221299 0.000000 4 C 1.403700 2.271441 3.395885 0.000000 5 O 2.231041 3.400659 4.427722 1.220883 0.000000 6 C 2.348734 2.316657 3.527488 1.481537 2.496729 7 H 3.310661 3.309781 4.497630 2.231540 2.918491 8 C 2.360505 1.485167 2.502950 2.330338 3.538913 9 H 3.349379 2.250708 2.938819 3.352895 4.540228 10 C 3.446271 2.967870 3.466814 3.590234 4.477024 11 H 4.442112 3.970370 4.260980 4.651308 5.449775 12 H 2.857546 2.299781 2.525312 3.430299 4.368501 13 C 3.312971 3.415556 4.236408 2.970778 3.533437 14 H 2.675344 3.186788 3.970533 2.481157 2.839928 15 H 4.360547 4.511024 5.250007 3.982533 4.349245 16 C 3.620732 3.704170 4.770220 2.754060 3.288435 17 H 3.948984 4.356715 5.486555 2.819136 2.935333 18 C 3.922159 3.044570 3.598156 3.918489 4.981807 19 H 4.375503 3.232980 3.450936 4.628103 5.769644 20 C 4.654629 3.943672 4.720779 4.234105 5.185480 21 H 5.548165 4.695723 5.386039 5.135422 6.113349 22 C 4.552620 4.249066 5.249527 3.760622 4.462149 23 H 5.399111 5.158163 6.208126 4.430662 4.989088 6 7 8 9 10 6 C 0.000000 7 H 1.096098 0.000000 8 C 1.408092 2.215512 0.000000 9 H 2.239178 2.677340 1.090141 0.000000 10 C 3.216435 4.109130 2.801642 3.401401 0.000000 11 H 4.321234 5.170079 3.882244 4.367082 1.124037 12 H 3.342685 4.374920 2.683669 3.343383 1.117517 13 C 2.847942 3.613893 3.147727 3.987917 1.533997 14 H 2.939325 3.809500 3.342073 4.344586 2.182107 15 H 3.884214 4.523696 4.231895 5.000283 2.176123 16 C 2.144154 2.507687 2.901574 3.621194 2.529136 17 H 2.542261 2.640809 3.650070 4.428627 3.515245 18 C 2.996561 3.672257 2.284736 2.425131 1.491050 19 H 3.726702 4.405220 2.664693 2.467955 2.201778 20 C 3.015977 3.289132 2.760399 2.741804 2.509790 21 H 3.790675 3.861319 3.416151 3.047821 3.490085 22 C 2.649463 2.703830 3.073032 3.379989 2.905561 23 H 3.271861 2.948640 3.874896 4.049008 4.000481 11 12 13 14 15 11 H 0.000000 12 H 1.783534 0.000000 13 C 2.183932 2.221975 0.000000 14 H 2.851961 2.344037 1.131505 0.000000 15 H 2.281633 2.995640 1.125482 1.828943 0.000000 16 C 3.321956 3.270496 1.495379 2.183112 2.101121 17 H 4.261319 4.161045 2.202208 2.513534 2.569737 18 C 2.152872 2.085432 2.527202 3.329418 3.214130 19 H 2.612263 2.403066 3.510487 4.195104 4.176569 20 C 3.081405 3.332008 2.893378 3.865827 3.409492 21 H 3.932210 4.241786 3.989769 4.963508 4.438005 22 C 3.565256 3.797153 2.496975 3.426430 2.916111 23 H 4.601913 4.892472 3.471078 4.342191 3.744618 16 17 18 19 20 16 C 0.000000 17 H 1.105476 0.000000 18 C 2.715186 3.814606 0.000000 19 H 3.793769 4.884869 1.095234 0.000000 20 C 2.391402 3.398925 1.389417 2.162765 0.000000 21 H 3.390238 4.310181 2.167086 2.506523 1.100210 22 C 1.398470 2.177076 2.396086 3.390385 1.395193 23 H 2.175680 2.518062 3.398067 4.306149 2.172455 21 22 23 21 H 0.000000 22 C 2.167237 0.000000 23 H 2.507719 1.099398 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 8 0 -2.104377 0.033271 0.270644 2 6 0 -1.436643 1.150482 -0.264246 3 8 0 -1.887954 2.238617 0.058013 4 6 0 -1.466161 -1.120160 -0.211694 5 8 0 -1.942624 -2.188020 0.139322 6 6 0 -0.324997 -0.717121 -1.066244 7 1 0 -0.034681 -1.357566 -1.907063 8 6 0 -0.302118 0.690253 -1.104938 9 1 0 0.097369 1.316512 -1.902821 10 6 0 1.050859 0.917863 1.337775 11 1 0 1.704797 1.322344 2.157665 12 1 0 0.079025 1.460501 1.437409 13 6 0 0.906384 -0.600772 1.499090 14 1 0 -0.138683 -0.833931 1.864844 15 1 0 1.639258 -0.955264 2.276226 16 6 0 1.237686 -1.359580 0.253856 17 1 0 0.978949 -2.434008 0.281018 18 6 0 1.590935 1.321262 0.007806 19 1 0 1.548314 2.391563 -0.220612 20 6 0 2.422557 0.476710 -0.717188 21 1 0 3.086200 0.878910 -1.497108 22 6 0 2.271001 -0.902410 -0.570142 23 1 0 2.822077 -1.599174 -1.217838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2294684 0.8588877 0.6605315 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 469.1634720400 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999300 -0.014023 -0.004572 -0.034372 Ang= -4.29 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) = -0.465856635547E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004235847 -0.002378203 -0.000476454 2 6 -0.004539245 -0.006051620 0.003859179 3 8 -0.000764025 -0.000117189 -0.001339638 4 6 0.007849674 0.002012043 0.002538820 5 8 -0.000016082 0.000219829 -0.000058204 6 6 -0.010452753 -0.001895020 -0.010051848 7 1 -0.001306777 0.002495767 0.006507506 8 6 0.002616695 0.006688445 -0.003612312 9 1 -0.000445847 -0.000120716 0.000820148 10 6 -0.002240587 0.006468007 -0.004458747 11 1 -0.002098390 0.002612977 -0.000266563 12 1 0.009628092 -0.002334315 0.003582178 13 6 -0.005071269 -0.009027370 -0.005030669 14 1 -0.005508457 0.003818695 0.001129095 15 1 0.002375643 -0.001806577 0.000315859 16 6 -0.003188266 0.004453537 0.007052554 17 1 -0.001236864 -0.001286661 -0.001419575 18 6 0.000723495 0.009801855 0.005184952 19 1 -0.002246907 -0.003175574 -0.001123245 20 6 -0.002391205 -0.011920817 0.000693730 21 1 0.000047188 -0.000042390 -0.000066252 22 6 0.014089068 0.001679498 -0.003542453 23 1 -0.000059028 -0.000094202 -0.000238058 ------------------------------------------------------------------- Cartesian Forces: Max 0.014089068 RMS 0.004606247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009101894 RMS 0.002335501 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39526 0.00060 0.00362 0.00818 0.00881 Eigenvalues --- 0.01191 0.01261 0.01427 0.01878 0.02079 Eigenvalues --- 0.02375 0.02626 0.02629 0.02848 0.03128 Eigenvalues --- 0.03405 0.03589 0.03839 0.03996 0.04688 Eigenvalues --- 0.05156 0.06018 0.06666 0.06918 0.07075 Eigenvalues --- 0.07692 0.08434 0.08725 0.09262 0.10268 Eigenvalues --- 0.10379 0.10707 0.10883 0.11455 0.15211 Eigenvalues --- 0.16954 0.18442 0.18675 0.20148 0.21651 Eigenvalues --- 0.22587 0.28275 0.29134 0.30342 0.34294 Eigenvalues --- 0.38198 0.38732 0.39799 0.40243 0.40454 Eigenvalues --- 0.41178 0.42407 0.42847 0.42981 0.46013 Eigenvalues --- 0.48315 0.57317 0.62338 0.70017 0.73031 Eigenvalues --- 0.89582 1.00476 1.09668 Eigenvectors required to have negative eigenvalues: A33 A26 R10 D31 R20 1 -0.38442 -0.38388 0.32194 -0.20584 0.16665 R22 D29 D30 R8 A7 1 0.16601 -0.16073 -0.15302 -0.15217 -0.14484 RFO step: Lambda0=2.155681970D-07 Lambda=-4.73534539D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03354466 RMS(Int)= 0.00196444 Iteration 2 RMS(Cart)= 0.00271402 RMS(Int)= 0.00072358 Iteration 3 RMS(Cart)= 0.00001245 RMS(Int)= 0.00072356 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00072356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65917 0.00357 0.00000 0.00025 0.00016 2.65933 R2 2.65261 0.00374 0.00000 0.00922 0.00948 2.66209 R3 2.30792 0.00012 0.00000 -0.00230 -0.00230 2.30562 R4 2.80656 0.00453 0.00000 0.03953 0.03906 2.84562 R5 4.34596 0.00146 0.00000 0.11471 0.11390 4.45985 R6 2.30714 0.00010 0.00000 0.00041 0.00041 2.30754 R7 2.79970 0.00910 0.00000 -0.00508 -0.00464 2.79506 R8 4.68871 -0.00025 0.00000 0.06552 0.06635 4.75505 R9 2.07132 -0.00092 0.00000 -0.00568 -0.00568 2.06565 R10 2.66091 -0.00308 0.00000 -0.01290 -0.01293 2.64798 R11 2.06007 0.00005 0.00000 0.00183 0.00183 2.06190 R12 2.12412 -0.00036 0.00000 0.00441 0.00441 2.12853 R13 2.11180 0.00442 0.00000 0.00760 0.00737 2.11918 R14 2.89883 -0.00763 0.00000 0.00280 0.00268 2.90152 R15 2.81768 -0.00340 0.00000 -0.00180 -0.00176 2.81591 R16 2.13824 -0.00676 0.00000 0.00192 0.00199 2.14023 R17 2.12685 -0.00041 0.00000 0.00274 0.00274 2.12959 R18 2.82586 -0.00324 0.00000 -0.00165 -0.00169 2.82417 R19 2.08905 -0.00165 0.00000 -0.00374 -0.00374 2.08531 R20 2.64272 -0.00841 0.00000 -0.02156 -0.02163 2.62109 R21 2.06969 0.00404 0.00000 0.02638 0.02638 2.09608 R22 2.62562 -0.00763 0.00000 -0.01368 -0.01360 2.61202 R23 2.07910 -0.00003 0.00000 -0.00065 -0.00065 2.07844 R24 2.63653 0.00732 0.00000 0.01375 0.01376 2.65029 R25 2.07756 -0.00001 0.00000 0.00089 0.00089 2.07845 A1 1.88181 -0.00072 0.00000 -0.00063 -0.00111 1.88070 A2 2.01720 0.00060 0.00000 0.02189 0.02222 2.03942 A3 1.90883 -0.00073 0.00000 -0.01034 -0.01027 1.89856 A4 1.70975 -0.00089 0.00000 -0.04649 -0.04779 1.66195 A5 2.35710 0.00014 0.00000 -0.01130 -0.01194 2.34516 A6 1.49893 0.00050 0.00000 0.01326 0.01482 1.51375 A7 1.52794 0.00094 0.00000 0.03940 0.03931 1.56725 A8 2.02916 0.00006 0.00000 -0.01085 -0.01091 2.01825 A9 1.90167 0.00004 0.00000 0.00707 0.00772 1.90939 A10 1.43123 -0.00003 0.00000 -0.00189 -0.00188 1.42935 A11 2.35235 -0.00010 0.00000 0.00379 0.00318 2.35553 A12 1.63993 0.00007 0.00000 -0.02776 -0.02755 1.61238 A13 1.61005 -0.00073 0.00000 0.02427 0.02423 1.63428 A14 2.08005 0.00156 0.00000 0.02374 0.01998 2.10002 A15 1.87577 -0.00157 0.00000 0.00193 0.00088 1.87665 A16 2.16351 0.00153 0.00000 0.04525 0.04239 2.20590 A17 1.85642 0.00300 0.00000 0.00171 0.00242 1.85884 A18 2.11323 -0.00078 0.00000 0.00644 0.00614 2.11936 A19 2.21461 -0.00130 0.00000 -0.01016 -0.01033 2.20428 A20 1.84021 0.00160 0.00000 0.00109 0.00150 1.84171 A21 1.91169 -0.00174 0.00000 -0.01858 -0.01816 1.89353 A22 1.92041 -0.00035 0.00000 -0.02972 -0.03048 1.88993 A23 1.97081 -0.00055 0.00000 -0.01218 -0.01461 1.95620 A24 1.83708 -0.00003 0.00000 0.06235 0.06369 1.90077 A25 1.97768 0.00117 0.00000 -0.00136 -0.00191 1.97577 A26 2.02830 -0.00565 0.00000 -0.08723 -0.08927 1.93903 A27 1.90178 0.00285 0.00000 0.01659 0.01515 1.91693 A28 1.89980 -0.00187 0.00000 -0.01145 -0.01112 1.88868 A29 1.97569 0.00201 0.00000 0.00202 0.00233 1.97802 A30 1.88948 -0.00071 0.00000 -0.02694 -0.02625 1.86324 A31 1.94898 -0.00404 0.00000 0.00867 0.00879 1.95777 A32 1.84512 0.00158 0.00000 0.00831 0.00810 1.85322 A33 1.82078 -0.00339 0.00000 -0.03348 -0.03432 1.78647 A34 2.00520 0.00196 0.00000 0.01291 0.01242 2.01762 A35 2.08113 -0.00072 0.00000 0.00651 0.00601 2.08714 A36 2.10034 -0.00039 0.00000 0.00328 0.00289 2.10323 A37 2.02230 0.00024 0.00000 0.00511 0.00510 2.02740 A38 2.11504 0.00034 0.00000 -0.00119 -0.00129 2.11376 A39 2.10421 -0.00020 0.00000 -0.00440 -0.00431 2.09990 A40 2.10450 0.00065 0.00000 0.00826 0.00832 2.11281 A41 2.07240 -0.00156 0.00000 -0.00729 -0.00746 2.06493 A42 2.09623 0.00090 0.00000 -0.00277 -0.00275 2.09348 A43 2.05500 0.00087 0.00000 0.01005 0.00970 2.06470 A44 2.10635 -0.00028 0.00000 0.00176 0.00188 2.10823 A45 2.10590 -0.00029 0.00000 -0.00934 -0.00925 2.09665 D1 3.13065 0.00016 0.00000 -0.03326 -0.03287 3.09778 D2 -0.02107 0.00097 0.00000 -0.01337 -0.01331 -0.03438 D3 -1.59518 0.00038 0.00000 -0.03769 -0.03732 -1.63250 D4 -3.11697 -0.00129 0.00000 0.00205 0.00215 -3.11481 D5 0.02251 -0.00056 0.00000 0.00845 0.00824 0.03075 D6 1.58695 -0.00135 0.00000 0.03269 0.03239 1.61934 D7 0.01134 -0.00101 0.00000 0.01358 0.01393 0.02527 D8 2.71929 0.00062 0.00000 0.00645 0.00726 2.72656 D9 3.13999 0.00003 0.00000 0.03924 0.03864 -3.10455 D10 -0.43524 0.00165 0.00000 0.03212 0.03197 -0.40327 D11 1.71439 -0.00162 0.00000 -0.02199 -0.02324 1.69116 D12 -1.86084 0.00000 0.00000 -0.02911 -0.02991 -1.89075 D13 1.57064 0.00096 0.00000 0.07342 0.07232 1.64295 D14 -2.70060 0.00164 0.00000 0.09775 0.09688 -2.60372 D15 -0.33558 0.00158 0.00000 0.07876 0.07890 -0.25668 D16 -2.59573 -0.00283 0.00000 -0.12260 -0.12222 -2.71795 D17 -0.01551 -0.00009 0.00000 0.00017 0.00071 -0.01480 D18 0.54319 -0.00191 0.00000 -0.11454 -0.11448 0.42870 D19 3.12341 0.00084 0.00000 0.00823 0.00845 3.13185 D20 2.25078 -0.00255 0.00000 -0.12884 -0.12861 2.12216 D21 -1.45219 0.00019 0.00000 -0.00607 -0.00568 -1.45787 D22 -1.99635 -0.00025 0.00000 0.03252 0.03325 -1.96310 D23 2.26248 -0.00030 0.00000 0.04009 0.04067 2.30314 D24 -0.09687 -0.00011 0.00000 0.03640 0.03784 -0.05903 D25 0.00247 0.00065 0.00000 -0.00815 -0.00867 -0.00621 D26 -2.67244 -0.00138 0.00000 -0.00619 -0.00722 -2.67965 D27 2.54921 0.00349 0.00000 0.11229 0.11357 2.66277 D28 -0.12569 0.00146 0.00000 0.11424 0.11502 -0.01067 D29 2.98392 -0.00184 0.00000 -0.06903 -0.06741 2.91651 D30 -1.21256 -0.00324 0.00000 -0.09779 -0.09640 -1.30896 D31 0.95346 -0.00214 0.00000 -0.06364 -0.06257 0.89088 D32 1.87509 0.00161 0.00000 0.04526 0.04551 1.92061 D33 -0.18205 0.00191 0.00000 0.07469 0.07481 -0.10724 D34 -2.22830 -0.00004 0.00000 0.07065 0.07065 -2.15766 D35 -0.16989 0.00110 0.00000 0.06362 0.06389 -0.10600 D36 -2.22703 0.00139 0.00000 0.09305 0.09318 -2.13385 D37 2.00990 -0.00055 0.00000 0.08901 0.08902 2.09892 D38 -2.25657 0.00069 0.00000 -0.00819 -0.00780 -2.26437 D39 1.96947 0.00098 0.00000 0.02124 0.02149 1.99097 D40 -0.07678 -0.00096 0.00000 0.01721 0.01733 -0.05945 D41 -1.17446 -0.00114 0.00000 -0.06460 -0.06411 -1.23857 D42 1.66270 0.00019 0.00000 -0.06702 -0.06659 1.59612 D43 0.80034 0.00053 0.00000 -0.04479 -0.04447 0.75587 D44 -2.64568 0.00187 0.00000 -0.04721 -0.04695 -2.69263 D45 2.96201 0.00054 0.00000 -0.01712 -0.01765 2.94436 D46 -0.48401 0.00188 0.00000 -0.01953 -0.02013 -0.50414 D47 1.56664 0.00273 0.00000 -0.01901 -0.01920 1.54743 D48 -2.65291 0.00169 0.00000 -0.03871 -0.03902 -2.69193 D49 -0.62870 0.00091 0.00000 -0.04000 -0.04020 -0.66890 D50 -2.96644 0.00014 0.00000 0.02238 0.02288 -2.94356 D51 0.63097 -0.00167 0.00000 -0.02865 -0.02844 0.60254 D52 -0.81241 0.00232 0.00000 0.05264 0.05196 -0.76046 D53 2.78500 0.00051 0.00000 0.00161 0.00064 2.78564 D54 1.23869 0.00029 0.00000 0.02988 0.02993 1.26862 D55 -1.44708 -0.00152 0.00000 -0.02115 -0.02138 -1.46846 D56 -0.64496 0.00353 0.00000 0.03875 0.03850 -0.60646 D57 2.68629 0.00185 0.00000 0.02524 0.02515 2.71144 D58 2.97765 0.00101 0.00000 -0.01770 -0.01792 2.95973 D59 0.02572 -0.00067 0.00000 -0.03121 -0.03128 -0.00556 D60 -2.77005 -0.00131 0.00000 0.01666 0.01678 -2.75327 D61 0.52329 -0.00135 0.00000 0.03040 0.03068 0.55397 D62 0.05295 0.00017 0.00000 0.01580 0.01584 0.06880 D63 -2.93689 0.00013 0.00000 0.02953 0.02975 -2.90715 D64 0.05548 -0.00128 0.00000 -0.03842 -0.03828 0.01720 D65 3.00746 0.00041 0.00000 -0.02365 -0.02377 2.98370 D66 -2.93511 -0.00129 0.00000 -0.02574 -0.02552 -2.96063 D67 0.01688 0.00039 0.00000 -0.01097 -0.01101 0.00586 Item Value Threshold Converged? Maximum Force 0.009102 0.000450 NO RMS Force 0.002336 0.000300 NO Maximum Displacement 0.151680 0.001800 NO RMS Displacement 0.034584 0.001200 NO Predicted change in Energy=-2.934457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.781288 0.773695 -3.466181 2 6 0 -10.065472 0.213414 -3.597798 3 8 0 -10.138250 -1.004492 -3.595146 4 6 0 -8.912608 2.173701 -3.551148 5 8 0 -7.870910 2.807175 -3.482902 6 6 0 -10.341442 2.524870 -3.702140 7 1 0 -10.631119 3.470214 -4.168259 8 6 0 -11.069687 1.327992 -3.727471 9 1 0 -12.036070 1.170006 -4.208785 10 6 0 -11.048290 1.018754 -0.929783 11 1 0 -11.411339 0.770482 0.107167 12 1 0 -10.493076 0.109214 -1.279146 13 6 0 -10.138870 2.252954 -0.844854 14 1 0 -9.065682 1.954249 -1.049149 15 1 0 -10.172024 2.642860 0.211956 16 6 0 -10.586850 3.379546 -1.718690 17 1 0 -9.865144 4.205573 -1.839213 18 6 0 -12.236966 1.224437 -1.804534 19 1 0 -12.820593 0.315939 -2.058157 20 6 0 -12.791476 2.479362 -1.972499 21 1 0 -13.835573 2.599547 -2.296718 22 6 0 -11.942584 3.594406 -1.917808 23 1 0 -12.320408 4.589945 -2.193247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407255 0.000000 3 O 2.240519 1.220082 0.000000 4 C 1.408716 2.274642 3.406618 0.000000 5 O 2.228029 3.399545 4.436467 1.221099 0.000000 6 C 2.357196 2.330210 3.536826 1.479083 2.496255 7 H 3.344548 3.354419 4.538103 2.239431 2.920290 8 C 2.369027 1.505838 2.515068 2.323641 3.532701 9 H 3.361864 2.274122 2.950715 3.346028 4.533849 10 C 3.410670 2.955133 3.467833 3.573038 4.451137 11 H 4.436890 3.981011 4.298653 4.647144 5.437956 12 H 2.855674 2.360053 2.594244 3.452822 4.360194 13 C 3.301907 3.426924 4.263222 2.972209 3.522798 14 H 2.704927 3.244333 4.048043 2.516265 2.842203 15 H 4.353919 4.519711 5.272414 3.995897 4.355928 16 C 3.619978 3.718505 4.789794 2.759539 3.288828 17 H 3.949627 4.366931 5.504786 2.822507 2.938401 18 C 3.860822 2.992215 3.546693 3.873386 4.938059 19 H 4.302099 3.157800 3.361673 4.577407 5.721497 20 C 4.606733 3.899643 4.670100 4.198950 5.157592 21 H 5.499743 4.647591 5.324023 5.098091 6.085011 22 C 4.510838 4.216281 5.217179 3.723836 4.432582 23 H 5.358124 5.119719 6.166430 4.392634 4.963820 6 7 8 9 10 6 C 0.000000 7 H 1.093094 0.000000 8 C 1.401250 2.230639 0.000000 9 H 2.228028 2.695641 1.091109 0.000000 10 C 3.233262 4.083064 2.814808 3.427892 0.000000 11 H 4.328207 5.116303 3.889986 4.379195 1.126369 12 H 3.424805 4.434225 2.795031 3.476910 1.121419 13 C 2.877335 3.573381 3.167247 4.011007 1.535418 14 H 2.998588 3.804942 3.403181 4.406988 2.195480 15 H 3.919537 4.481245 4.248972 5.018657 2.170053 16 C 2.173654 2.451646 2.911565 3.630824 2.531529 17 H 2.553843 2.559673 3.646493 4.420685 3.518908 18 C 2.980779 3.634480 2.251876 2.413244 1.490116 19 H 3.705165 4.381298 2.622314 2.443381 2.215454 20 C 2.999399 3.235783 2.714799 2.699264 2.501865 21 H 3.766927 3.811725 3.363634 2.989616 3.483729 22 C 2.625148 2.607660 3.028772 3.336919 2.899989 23 H 3.233821 2.829870 3.815558 3.979852 3.996002 11 12 13 14 15 11 H 0.000000 12 H 1.789510 0.000000 13 C 2.173303 2.215782 0.000000 14 H 2.870623 2.344036 1.132561 0.000000 15 H 2.247817 2.957333 1.126931 1.813440 0.000000 16 C 3.289491 3.301070 1.494485 2.189454 2.107647 17 H 4.240160 4.181881 2.208256 2.516306 2.596832 18 C 2.131276 2.135628 2.526032 3.340699 3.215920 19 H 2.623211 2.463115 3.523602 4.219184 4.193196 20 C 3.024906 3.373572 2.891222 3.874256 3.414689 21 H 3.873119 4.290630 3.986684 4.972393 4.440373 22 C 3.515294 3.828254 2.490805 3.423631 2.928518 23 H 4.550451 4.924599 3.469697 4.341554 3.767186 16 17 18 19 20 16 C 0.000000 17 H 1.103497 0.000000 18 C 2.715648 3.809712 0.000000 19 H 3.806644 4.889976 1.109196 0.000000 20 C 2.394813 3.400145 1.382219 2.165314 0.000000 21 H 3.390681 4.307312 2.165345 2.510371 1.099864 22 C 1.387021 2.166901 2.390867 3.396902 1.402474 23 H 2.166908 2.510260 3.388909 4.305294 2.173752 21 22 23 21 H 0.000000 22 C 2.171802 0.000000 23 H 2.503620 1.099871 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 8 0 -2.083554 0.017358 0.291099 2 6 0 -1.437923 1.146170 -0.246775 3 8 0 -1.892298 2.237277 0.055926 4 6 0 -1.445506 -1.128340 -0.223441 5 8 0 -1.914655 -2.198495 0.131169 6 6 0 -0.321785 -0.716337 -1.092459 7 1 0 0.042053 -1.383965 -1.877793 8 6 0 -0.297489 0.684520 -1.115015 9 1 0 0.097025 1.310836 -1.916641 10 6 0 1.033107 0.903723 1.355736 11 1 0 1.744655 1.286125 2.140705 12 1 0 0.057745 1.418688 1.558373 13 6 0 0.921910 -0.620811 1.500446 14 1 0 -0.104322 -0.895694 1.892851 15 1 0 1.667039 -0.956245 2.276486 16 6 0 1.263554 -1.360768 0.247758 17 1 0 1.011986 -2.435203 0.244954 18 6 0 1.536599 1.331510 0.020095 19 1 0 1.454204 2.413434 -0.210049 20 6 0 2.383057 0.524083 -0.716180 21 1 0 3.034289 0.946198 -1.495549 22 6 0 2.250806 -0.866595 -0.591857 23 1 0 2.801404 -1.536226 -1.268726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201665 0.8683392 0.6675171 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 469.4877670573 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004334 -0.001374 -0.004873 Ang= -0.76 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) = -0.493356976247E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001044763 -0.002495286 -0.001231924 2 6 -0.011055615 0.007062155 0.000591169 3 8 0.000869900 0.001248893 0.000044191 4 6 0.009860942 0.000313216 0.003464691 5 8 -0.000547759 0.000483983 -0.000462357 6 6 -0.006878534 -0.006576279 -0.009125400 7 1 -0.000846093 0.000675796 0.001964142 8 6 0.011660491 -0.001804418 -0.008152077 9 1 0.000215593 -0.001632538 0.001321896 10 6 0.000255669 0.006916521 -0.001182690 11 1 -0.001092719 0.000777734 -0.000652273 12 1 0.003897828 0.000968228 0.000765721 13 6 -0.002797842 -0.007821824 -0.003141329 14 1 -0.006941039 0.003064402 -0.001221187 15 1 0.001492694 -0.000419178 -0.000401675 16 6 0.000432337 0.003084768 0.012394566 17 1 0.000032528 -0.000795632 -0.000452835 18 6 -0.003623049 -0.004707153 0.005156120 19 1 0.002699105 0.003620570 0.002186961 20 6 -0.001319802 -0.005031683 -0.000215725 21 1 0.000186437 -0.000080974 -0.000427340 22 6 0.004637525 0.003339862 -0.000690663 23 1 -0.000093833 -0.000191163 -0.000531982 ------------------------------------------------------------------- Cartesian Forces: Max 0.012394566 RMS 0.004176281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020221568 RMS 0.003642261 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40216 -0.00172 0.00470 0.00781 0.00827 Eigenvalues --- 0.01208 0.01278 0.01442 0.01892 0.02058 Eigenvalues --- 0.02395 0.02597 0.02623 0.02905 0.03112 Eigenvalues --- 0.03458 0.03620 0.03837 0.04030 0.04740 Eigenvalues --- 0.05127 0.05963 0.06636 0.06822 0.07051 Eigenvalues --- 0.07683 0.08608 0.08678 0.09397 0.10177 Eigenvalues --- 0.10349 0.10714 0.10837 0.11661 0.15182 Eigenvalues --- 0.17121 0.18371 0.18686 0.20151 0.21617 Eigenvalues --- 0.22632 0.28213 0.29106 0.30330 0.34365 Eigenvalues --- 0.38193 0.38670 0.39794 0.40227 0.40472 Eigenvalues --- 0.41161 0.42412 0.42839 0.42959 0.45977 Eigenvalues --- 0.48250 0.57437 0.62513 0.70025 0.73010 Eigenvalues --- 0.89517 1.00473 1.09668 Eigenvectors required to have negative eigenvalues: A33 A26 R10 D31 R8 1 -0.37257 -0.35614 0.31712 -0.18061 -0.16993 R20 R22 A7 D49 R5 1 0.16908 0.16493 -0.15384 0.15013 -0.14804 RFO step: Lambda0=2.588940231D-03 Lambda=-6.21443234D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.05588560 RMS(Int)= 0.00274273 Iteration 2 RMS(Cart)= 0.00469825 RMS(Int)= 0.00118634 Iteration 3 RMS(Cart)= 0.00002718 RMS(Int)= 0.00118631 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00118631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65933 0.00051 0.00000 -0.00097 0.00009 2.65942 R2 2.66209 0.00016 0.00000 -0.00167 -0.00074 2.66135 R3 2.30562 -0.00130 0.00000 -0.00007 -0.00007 2.30555 R4 2.84562 -0.01068 0.00000 -0.02967 -0.02977 2.81586 R5 4.45985 0.00567 0.00000 0.15914 0.15820 4.61805 R6 2.30754 -0.00024 0.00000 -0.00266 -0.00266 2.30489 R7 2.79506 0.00515 0.00000 0.03466 0.03444 2.82950 R8 4.75505 0.00577 0.00000 -0.09802 -0.09708 4.65797 R9 2.06565 -0.00003 0.00000 -0.00222 -0.00222 2.06343 R10 2.64798 -0.00419 0.00000 0.00965 0.00912 2.65710 R11 2.06190 -0.00054 0.00000 0.00545 0.00545 2.06734 R12 2.12853 -0.00042 0.00000 0.00120 0.00120 2.12973 R13 2.11918 0.00335 0.00000 0.00040 -0.00014 2.11903 R14 2.90152 -0.00762 0.00000 -0.02339 -0.02480 2.87672 R15 2.81591 -0.00493 0.00000 -0.00418 -0.00459 2.81132 R16 2.14023 -0.00392 0.00000 -0.02459 -0.02448 2.11575 R17 2.12959 -0.00057 0.00000 -0.00216 -0.00216 2.12743 R18 2.82417 -0.00592 0.00000 -0.00978 -0.00990 2.81426 R19 2.08531 -0.00052 0.00000 -0.00351 -0.00351 2.08179 R20 2.62109 -0.00169 0.00000 0.01472 0.01523 2.63632 R21 2.09608 -0.00489 0.00000 -0.04819 -0.04819 2.04788 R22 2.61202 -0.00135 0.00000 0.03355 0.03367 2.64569 R23 2.07844 -0.00006 0.00000 -0.00099 -0.00099 2.07746 R24 2.65029 0.00511 0.00000 -0.01290 -0.01223 2.63806 R25 2.07845 -0.00001 0.00000 -0.00070 -0.00070 2.07776 A1 1.88070 0.00025 0.00000 0.00215 0.00160 1.88230 A2 2.03942 -0.00196 0.00000 -0.01949 -0.01926 2.02016 A3 1.89856 0.00143 0.00000 0.01513 0.01526 1.91381 A4 1.66195 -0.00647 0.00000 -0.02354 -0.02602 1.63593 A5 2.34516 0.00050 0.00000 0.00451 0.00405 2.34920 A6 1.51375 -0.00258 0.00000 -0.03044 -0.02915 1.48460 A7 1.56725 0.00979 0.00000 0.03884 0.03830 1.60555 A8 2.01825 0.00204 0.00000 0.02160 0.02187 2.04012 A9 1.90939 -0.00406 0.00000 -0.01340 -0.01347 1.89592 A10 1.42935 -0.00307 0.00000 0.02365 0.02262 1.45196 A11 2.35553 0.00202 0.00000 -0.00815 -0.00843 2.34710 A12 1.61238 -0.00159 0.00000 0.04236 0.04272 1.65510 A13 1.63428 0.00609 0.00000 -0.05041 -0.05060 1.58368 A14 2.10002 0.00053 0.00000 0.00598 0.00577 2.10579 A15 1.87665 0.00008 0.00000 -0.00189 -0.00151 1.87514 A16 2.20590 0.00045 0.00000 -0.00384 -0.00380 2.20210 A17 1.85884 0.00244 0.00000 -0.00155 -0.00174 1.85710 A18 2.11936 -0.00262 0.00000 -0.03005 -0.03078 2.08858 A19 2.20428 0.00131 0.00000 0.00316 0.00223 2.20651 A20 1.84171 0.00007 0.00000 0.00578 0.00647 1.84818 A21 1.89353 0.00132 0.00000 0.00897 0.01091 1.90444 A22 1.88993 -0.00287 0.00000 -0.02044 -0.02067 1.86925 A23 1.95620 -0.00346 0.00000 -0.03492 -0.03781 1.91839 A24 1.90077 0.00321 0.00000 0.03781 0.04026 1.94102 A25 1.97577 0.00156 0.00000 0.00277 0.00130 1.97707 A26 1.93903 0.01666 0.00000 -0.10373 -0.10879 1.83024 A27 1.91693 -0.00220 0.00000 0.00798 0.00479 1.92173 A28 1.88868 0.00151 0.00000 0.02012 0.02120 1.90989 A29 1.97802 0.00284 0.00000 0.01405 0.01267 1.99069 A30 1.86324 -0.00034 0.00000 -0.00741 -0.00647 1.85677 A31 1.95777 0.00136 0.00000 -0.05528 -0.05277 1.90500 A32 1.85322 -0.00335 0.00000 0.02257 0.02129 1.87451 A33 1.78647 0.02022 0.00000 0.11685 0.11543 1.90190 A34 2.01762 0.00047 0.00000 0.00256 0.00266 2.02028 A35 2.08714 -0.00073 0.00000 0.00397 0.00254 2.08968 A36 2.10323 0.00075 0.00000 0.00680 0.00738 2.11061 A37 2.02740 -0.00012 0.00000 -0.00014 -0.00113 2.02627 A38 2.11376 -0.00107 0.00000 -0.03157 -0.03331 2.08045 A39 2.09990 0.00127 0.00000 0.00847 0.00783 2.10773 A40 2.11281 0.00015 0.00000 -0.01012 -0.00980 2.10301 A41 2.06493 -0.00051 0.00000 0.00312 0.00237 2.06731 A42 2.09348 0.00041 0.00000 0.00660 0.00692 2.10040 A43 2.06470 -0.00132 0.00000 -0.00466 -0.00503 2.05967 A44 2.10823 0.00083 0.00000 0.00054 0.00079 2.10902 A45 2.09665 0.00053 0.00000 0.00285 0.00288 2.09953 D1 3.09778 0.00183 0.00000 0.02707 0.02771 3.12550 D2 -0.03438 0.00382 0.00000 0.01404 0.01423 -0.02015 D3 -1.63250 -0.00450 0.00000 -0.02063 -0.01876 -1.65126 D4 -3.11481 -0.00166 0.00000 0.01086 0.01089 -3.10392 D5 0.03075 -0.00407 0.00000 -0.00091 -0.00107 0.02968 D6 1.61934 0.00192 0.00000 -0.04470 -0.04542 1.57392 D7 0.02527 -0.00226 0.00000 -0.02317 -0.02317 0.00211 D8 2.72656 0.00058 0.00000 -0.07895 -0.07777 2.64879 D9 -3.10455 0.00025 0.00000 -0.03927 -0.04006 3.13857 D10 -0.40327 0.00309 0.00000 -0.09505 -0.09466 -0.49793 D11 1.69116 -0.00571 0.00000 -0.03435 -0.03659 1.65457 D12 -1.89075 -0.00288 0.00000 -0.09013 -0.09119 -1.98193 D13 1.64295 0.00254 0.00000 0.12115 0.11890 1.76185 D14 -2.60372 0.00050 0.00000 0.09976 0.09912 -2.50460 D15 -0.25668 0.00035 0.00000 0.10290 0.10134 -0.15534 D16 -2.71795 0.00033 0.00000 -0.01337 -0.01348 -2.73143 D17 -0.01480 0.00258 0.00000 -0.01419 -0.01384 -0.02864 D18 0.42870 -0.00274 0.00000 -0.02845 -0.02852 0.40018 D19 3.13185 -0.00048 0.00000 -0.02928 -0.02888 3.10297 D20 2.12216 0.00155 0.00000 -0.02071 -0.02013 2.10203 D21 -1.45787 0.00380 0.00000 -0.02153 -0.02049 -1.47836 D22 -1.96310 0.00046 0.00000 0.05105 0.05348 -1.90962 D23 2.30314 -0.00189 0.00000 0.03559 0.03618 2.33932 D24 -0.05903 -0.00447 0.00000 0.04443 0.04613 -0.01290 D25 -0.00621 -0.00018 0.00000 0.02215 0.02190 0.01569 D26 -2.67965 -0.00192 0.00000 0.09247 0.09229 -2.58736 D27 2.66277 0.00227 0.00000 0.02449 0.02466 2.68743 D28 -0.01067 0.00053 0.00000 0.09481 0.09505 0.08438 D29 2.91651 0.00367 0.00000 -0.10398 -0.10098 2.81553 D30 -1.30896 0.00347 0.00000 -0.10817 -0.10390 -1.41286 D31 0.89088 0.00543 0.00000 -0.10129 -0.10003 0.79085 D32 1.92061 -0.00003 0.00000 0.18169 0.18224 2.10285 D33 -0.10724 0.00072 0.00000 0.17486 0.17515 0.06791 D34 -2.15766 0.00219 0.00000 0.12526 0.12566 -2.03199 D35 -0.10600 0.00105 0.00000 0.18907 0.18931 0.08331 D36 -2.13385 0.00180 0.00000 0.18224 0.18222 -1.95163 D37 2.09892 0.00327 0.00000 0.13264 0.13273 2.23165 D38 -2.26437 -0.00174 0.00000 0.16389 0.16451 -2.09986 D39 1.99097 -0.00099 0.00000 0.15706 0.15742 2.14839 D40 -0.05945 0.00048 0.00000 0.10746 0.10794 0.04848 D41 -1.23857 0.00024 0.00000 -0.02164 -0.02150 -1.26007 D42 1.59612 0.00074 0.00000 -0.10206 -0.10106 1.49506 D43 0.75587 0.00048 0.00000 -0.00602 -0.00426 0.75161 D44 -2.69263 0.00099 0.00000 -0.08645 -0.08382 -2.77645 D45 2.94436 -0.00043 0.00000 -0.02058 -0.02183 2.92253 D46 -0.50414 0.00008 0.00000 -0.10101 -0.10139 -0.60553 D47 1.54743 -0.00502 0.00000 -0.04771 -0.04980 1.49763 D48 -2.69193 -0.00457 0.00000 -0.02385 -0.02576 -2.71769 D49 -0.66890 -0.00808 0.00000 -0.03056 -0.03119 -0.70010 D50 -2.94356 0.00070 0.00000 -0.03165 -0.03070 -2.97426 D51 0.60254 -0.00076 0.00000 -0.06728 -0.06613 0.53640 D52 -0.76046 0.00111 0.00000 -0.05456 -0.05640 -0.81685 D53 2.78564 -0.00035 0.00000 -0.09020 -0.09183 2.69381 D54 1.26862 -0.00059 0.00000 -0.07897 -0.07929 1.18933 D55 -1.46846 -0.00205 0.00000 -0.11461 -0.11473 -1.58319 D56 -0.60646 0.00164 0.00000 0.01617 0.01525 -0.59121 D57 2.71144 0.00135 0.00000 0.02408 0.02346 2.73490 D58 2.95973 0.00020 0.00000 -0.02021 -0.02088 2.93885 D59 -0.00556 -0.00009 0.00000 -0.01229 -0.01266 -0.01822 D60 -2.75327 -0.00080 0.00000 0.04540 0.04525 -2.70803 D61 0.55397 -0.00118 0.00000 0.04747 0.04802 0.60200 D62 0.06880 -0.00054 0.00000 -0.04023 -0.04013 0.02866 D63 -2.90715 -0.00092 0.00000 -0.03816 -0.03735 -2.94450 D64 0.01720 -0.00004 0.00000 -0.00556 -0.00616 0.01104 D65 2.98370 0.00028 0.00000 -0.01366 -0.01454 2.96916 D66 -2.96063 -0.00039 0.00000 -0.00188 -0.00175 -2.96238 D67 0.00586 -0.00007 0.00000 -0.00998 -0.01013 -0.00427 Item Value Threshold Converged? Maximum Force 0.020222 0.000450 NO RMS Force 0.003642 0.000300 NO Maximum Displacement 0.215358 0.001800 NO RMS Displacement 0.057126 0.001200 NO Predicted change in Energy=-3.403750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.814282 0.735982 -3.490635 2 6 0 -10.122992 0.227579 -3.587076 3 8 0 -10.223931 -0.987559 -3.545151 4 6 0 -8.888967 2.139612 -3.577960 5 8 0 -7.833760 2.750809 -3.552915 6 6 0 -10.328124 2.535567 -3.696189 7 1 0 -10.607681 3.490118 -4.146705 8 6 0 -11.089999 1.353953 -3.715671 9 1 0 -12.034656 1.198829 -4.245176 10 6 0 -11.044332 1.031749 -0.915022 11 1 0 -11.489742 0.832645 0.100903 12 1 0 -10.432917 0.125658 -1.165183 13 6 0 -10.145419 2.257608 -0.833712 14 1 0 -9.099081 1.987734 -1.126739 15 1 0 -10.094495 2.614549 0.232774 16 6 0 -10.605409 3.404012 -1.665587 17 1 0 -9.896822 4.242330 -1.759032 18 6 0 -12.177449 1.195576 -1.864983 19 1 0 -12.720171 0.292862 -2.119836 20 6 0 -12.774866 2.453982 -2.005035 21 1 0 -13.814615 2.542512 -2.350921 22 6 0 -11.968928 3.588597 -1.895801 23 1 0 -12.367085 4.579141 -2.158852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407302 0.000000 3 O 2.227258 1.220043 0.000000 4 C 1.408326 2.275692 3.400354 0.000000 5 O 2.241613 3.407117 4.437158 1.219693 0.000000 6 C 2.360609 2.319654 3.527901 1.497308 2.507730 7 H 3.351414 3.345485 4.534173 2.258609 2.931519 8 C 2.368843 1.490086 2.502364 2.341104 3.546941 9 H 3.339816 2.242962 2.923876 3.350464 4.531599 10 C 3.419706 2.938610 3.415881 3.600583 4.496824 11 H 4.479573 3.979359 4.267215 4.691079 5.513252 12 H 2.898310 2.443769 2.635749 3.501612 4.398671 13 C 3.338639 3.420897 4.229559 3.020512 3.602927 14 H 2.689981 3.193713 3.995794 2.464893 2.840713 15 H 4.362537 4.504408 5.221556 4.024991 4.411455 16 C 3.695581 3.743604 4.792095 2.863921 3.416243 17 H 4.057686 4.417140 5.536150 2.957312 3.114302 18 C 3.763624 2.850160 3.377169 3.826174 4.912790 19 H 4.163102 2.983688 3.146779 4.496080 5.654400 20 C 4.565606 3.806857 4.552299 4.203942 5.186383 21 H 5.437447 4.529357 5.174997 5.092147 6.104000 22 C 4.542323 4.190982 5.167840 3.796758 4.532939 23 H 5.400548 5.100183 6.123975 4.479115 5.083035 6 7 8 9 10 6 C 0.000000 7 H 1.091918 0.000000 8 C 1.406075 2.231955 0.000000 9 H 2.236181 2.701103 1.093990 0.000000 10 C 3.241807 4.083873 2.819492 3.478302 0.000000 11 H 4.320556 5.087472 3.872698 4.395387 1.127003 12 H 3.496374 4.498845 2.906106 3.633678 1.121343 13 C 2.881738 3.564925 3.164571 4.040831 1.522296 14 H 2.900472 3.695028 3.326861 4.354839 2.177782 15 H 3.936695 4.495533 4.262669 5.081390 2.173679 16 C 2.225854 2.482613 2.939458 3.682371 2.526585 17 H 2.617563 2.602331 3.687117 4.473717 3.512401 18 C 2.927267 3.596575 2.152365 2.384475 1.487689 19 H 3.638201 4.335119 2.515962 2.409933 2.192252 20 C 2.975433 3.218232 2.641044 2.672368 2.491108 21 H 3.737033 3.795685 3.270894 2.926079 3.466797 22 C 2.653772 2.632349 3.012985 3.351846 2.890376 23 H 3.270621 2.869326 3.802167 3.986197 3.985069 11 12 13 14 15 11 H 0.000000 12 H 1.794347 0.000000 13 C 2.170537 2.176635 0.000000 14 H 2.925166 2.290836 1.119607 0.000000 15 H 2.266999 2.874612 1.125785 1.797782 0.000000 16 C 3.242601 3.320807 1.489244 2.136638 2.118504 17 H 4.197941 4.193691 2.203892 2.473740 2.579930 18 C 2.114088 2.162830 2.514076 3.263260 3.279141 19 H 2.595574 2.484120 3.484780 4.119603 4.221277 20 C 2.952161 3.407516 2.885230 3.807911 3.495420 21 H 3.786836 4.322388 3.980715 4.903332 4.529897 22 C 3.436818 3.858118 2.494944 3.374943 2.998850 23 H 4.462337 4.955995 3.475817 4.296568 3.839812 16 17 18 19 20 16 C 0.000000 17 H 1.101637 0.000000 18 C 2.718135 3.807256 0.000000 19 H 3.789170 4.868242 1.083693 0.000000 20 C 2.392557 3.397329 1.400038 2.164857 0.000000 21 H 3.392768 4.311475 2.175014 2.512395 1.099342 22 C 1.395082 2.177084 2.402286 3.387687 1.396001 23 H 2.174337 2.524974 3.401592 4.300974 2.169388 21 22 23 21 H 0.000000 22 C 2.169790 0.000000 23 H 2.506011 1.099501 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 8 0 -2.086077 0.072320 0.287499 2 6 0 -1.378572 1.165353 -0.246557 3 8 0 -1.779450 2.269026 0.084666 4 6 0 -1.502414 -1.106748 -0.215012 5 8 0 -2.018579 -2.161584 0.114451 6 6 0 -0.339574 -0.733250 -1.081172 7 1 0 0.017381 -1.413123 -1.857472 8 6 0 -0.270989 0.670811 -1.112031 9 1 0 0.080685 1.285797 -1.945657 10 6 0 1.060259 0.867751 1.365575 11 1 0 1.850954 1.239921 2.077211 12 1 0 0.103326 1.355808 1.687276 13 6 0 0.941555 -0.644070 1.498589 14 1 0 -0.099088 -0.923128 1.803070 15 1 0 1.620236 -1.001936 2.322432 16 6 0 1.306646 -1.392670 0.264023 17 1 0 1.076423 -2.469955 0.271767 18 6 0 1.457182 1.308542 0.001253 19 1 0 1.352241 2.366812 -0.207171 20 6 0 2.339548 0.516167 -0.742843 21 1 0 2.959498 0.963001 -1.533131 22 6 0 2.267109 -0.870910 -0.602886 23 1 0 2.826684 -1.527145 -1.284893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192908 0.8704458 0.6698431 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 469.7502968661 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.002004 -0.002742 0.008508 Ang= -1.05 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) = -0.494336663635E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001804778 0.002003589 -0.000492741 2 6 -0.001433670 -0.002578127 0.001781578 3 8 -0.000625291 -0.002072040 -0.000493762 4 6 -0.009680162 0.002829936 0.000661924 5 8 0.000333998 -0.001008840 0.000515927 6 6 0.005043813 -0.000445065 0.001088589 7 1 0.000528090 0.000169747 0.001572092 8 6 0.004505697 0.000671731 -0.005204866 9 1 0.000128516 0.000904705 0.000241994 10 6 0.000753440 0.002540947 0.002842613 11 1 0.000011120 0.000261035 0.000096080 12 1 0.000224757 -0.001110067 -0.001660647 13 6 0.000001262 0.001342396 -0.001714084 14 1 0.003121714 -0.001827367 -0.000347462 15 1 -0.000475603 -0.000189211 0.000154908 16 6 -0.006758861 0.000978311 0.000642414 17 1 -0.000366628 -0.000088078 -0.001019796 18 6 0.001980932 0.016271007 0.003670597 19 1 -0.007110893 -0.010378272 -0.002215168 20 6 0.000306294 -0.008806982 0.000619199 21 1 -0.000058760 -0.000006788 -0.000086220 22 6 0.007683235 0.000438496 -0.000958640 23 1 0.000082222 0.000098937 0.000305472 ------------------------------------------------------------------- Cartesian Forces: Max 0.016271007 RMS 0.003562122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012727217 RMS 0.001869239 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40109 -0.00113 0.00625 0.00777 0.00832 Eigenvalues --- 0.01216 0.01296 0.01445 0.01892 0.02069 Eigenvalues --- 0.02401 0.02619 0.02631 0.02937 0.03108 Eigenvalues --- 0.03509 0.03633 0.03847 0.04036 0.04744 Eigenvalues --- 0.05210 0.06009 0.06680 0.06841 0.07165 Eigenvalues --- 0.07698 0.08706 0.08888 0.09436 0.10207 Eigenvalues --- 0.10442 0.10717 0.10875 0.11652 0.15533 Eigenvalues --- 0.17247 0.18412 0.18865 0.20173 0.21722 Eigenvalues --- 0.22780 0.28358 0.29141 0.30497 0.34400 Eigenvalues --- 0.38251 0.38715 0.39792 0.40242 0.40509 Eigenvalues --- 0.41183 0.42441 0.42832 0.42954 0.46015 Eigenvalues --- 0.48278 0.57578 0.62583 0.70026 0.73038 Eigenvalues --- 0.89551 1.00480 1.09685 Eigenvectors required to have negative eigenvalues: A33 A26 R10 D31 R20 1 0.38320 0.35743 -0.31760 0.17323 -0.16895 R8 R22 A7 D49 R5 1 0.16878 -0.16296 0.15360 -0.15032 0.15025 RFO step: Lambda0=1.512063971D-04 Lambda=-3.41947731D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.04446793 RMS(Int)= 0.00180496 Iteration 2 RMS(Cart)= 0.00220311 RMS(Int)= 0.00059392 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00059391 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65942 0.00124 0.00000 -0.00406 -0.00426 2.65516 R2 2.66135 0.00070 0.00000 0.01269 0.01235 2.67370 R3 2.30555 0.00210 0.00000 0.00050 0.00050 2.30604 R4 2.81586 0.00017 0.00000 0.01065 0.01067 2.82653 R5 4.61805 0.00244 0.00000 0.13326 0.13220 4.75025 R6 2.30489 -0.00021 0.00000 0.00553 0.00553 2.31041 R7 2.82950 -0.00746 0.00000 -0.09865 -0.09874 2.73076 R8 4.65797 -0.00200 0.00000 -0.18010 -0.17902 4.47896 R9 2.06343 -0.00064 0.00000 -0.00094 -0.00094 2.06249 R10 2.65710 -0.00041 0.00000 0.00982 0.00975 2.66685 R11 2.06734 -0.00036 0.00000 0.00156 0.00156 2.06890 R12 2.12973 0.00004 0.00000 -0.00002 -0.00002 2.12970 R13 2.11903 0.00231 0.00000 0.00078 0.00075 2.11979 R14 2.87672 -0.00060 0.00000 -0.00445 -0.00437 2.87235 R15 2.81132 0.00024 0.00000 -0.00374 -0.00348 2.80784 R16 2.11575 0.00243 0.00000 0.01212 0.01257 2.12832 R17 2.12743 0.00007 0.00000 -0.00175 -0.00175 2.12568 R18 2.81426 0.00097 0.00000 -0.00654 -0.00706 2.80720 R19 2.08179 -0.00022 0.00000 0.00161 0.00161 2.08341 R20 2.63632 -0.00504 0.00000 -0.00982 -0.01004 2.62628 R21 2.04788 0.01273 0.00000 0.07275 0.07275 2.12064 R22 2.64569 -0.00761 0.00000 -0.01144 -0.01092 2.63477 R23 2.07746 0.00008 0.00000 0.00000 0.00000 2.07745 R24 2.63806 0.00300 0.00000 0.00259 0.00290 2.64096 R25 2.07776 -0.00001 0.00000 0.00051 0.00051 2.07826 A1 1.88230 0.00009 0.00000 -0.00055 -0.00103 1.88127 A2 2.02016 0.00182 0.00000 0.02684 0.02669 2.04685 A3 1.91381 -0.00344 0.00000 -0.02707 -0.02702 1.88679 A4 1.63593 -0.00067 0.00000 0.01264 0.01158 1.64751 A5 2.34920 0.00162 0.00000 0.00013 -0.00009 2.34912 A6 1.48460 0.00021 0.00000 -0.03277 -0.03210 1.45250 A7 1.60555 0.00162 0.00000 0.00473 0.00466 1.61022 A8 2.04012 -0.00158 0.00000 -0.04198 -0.04194 1.99818 A9 1.89592 0.00176 0.00000 0.02053 0.02039 1.91632 A10 1.45196 -0.00032 0.00000 -0.00576 -0.00553 1.44644 A11 2.34710 -0.00017 0.00000 0.02143 0.02153 2.36863 A12 1.65510 -0.00130 0.00000 -0.01820 -0.01854 1.63656 A13 1.58368 0.00131 0.00000 0.02398 0.02374 1.60742 A14 2.10579 -0.00027 0.00000 0.01327 0.01361 2.11940 A15 1.87514 -0.00055 0.00000 0.00148 0.00130 1.87644 A16 2.20210 0.00072 0.00000 -0.01631 -0.01639 2.18571 A17 1.85710 0.00213 0.00000 0.00691 0.00627 1.86337 A18 2.08858 0.00001 0.00000 0.00989 0.00868 2.09727 A19 2.20651 -0.00127 0.00000 -0.04650 -0.04617 2.16034 A20 1.84818 0.00097 0.00000 0.02571 0.02517 1.87335 A21 1.90444 0.00007 0.00000 0.00622 0.00713 1.91158 A22 1.86925 -0.00149 0.00000 -0.02059 -0.02048 1.84877 A23 1.91839 -0.00046 0.00000 -0.03671 -0.03625 1.88214 A24 1.94102 -0.00072 0.00000 0.02318 0.02400 1.96502 A25 1.97707 0.00158 0.00000 0.00423 0.00272 1.97979 A26 1.83024 0.00246 0.00000 -0.05271 -0.05236 1.77788 A27 1.92173 0.00039 0.00000 -0.02959 -0.02851 1.89322 A28 1.90989 -0.00028 0.00000 0.01062 0.01066 1.92055 A29 1.99069 -0.00234 0.00000 -0.01251 -0.01373 1.97696 A30 1.85677 -0.00085 0.00000 -0.01548 -0.01576 1.84100 A31 1.90500 0.00193 0.00000 0.03003 0.02946 1.93446 A32 1.87451 0.00125 0.00000 0.01774 0.01835 1.89287 A33 1.90190 0.00130 0.00000 0.03809 0.03751 1.93940 A34 2.02028 0.00048 0.00000 0.00224 0.00295 2.02323 A35 2.08968 0.00056 0.00000 0.02392 0.02257 2.11225 A36 2.11061 -0.00081 0.00000 -0.01743 -0.01712 2.09349 A37 2.02627 0.00001 0.00000 -0.01890 -0.02042 2.00584 A38 2.08045 0.00046 0.00000 -0.00719 -0.00902 2.07143 A39 2.10773 -0.00045 0.00000 -0.01164 -0.01370 2.09403 A40 2.10301 0.00031 0.00000 0.00857 0.00835 2.11136 A41 2.06731 -0.00083 0.00000 -0.01233 -0.01184 2.05546 A42 2.10040 0.00048 0.00000 0.00327 0.00308 2.10348 A43 2.05967 0.00122 0.00000 0.00570 0.00544 2.06511 A44 2.10902 -0.00066 0.00000 -0.00287 -0.00279 2.10623 A45 2.09953 -0.00045 0.00000 -0.00194 -0.00171 2.09781 D1 3.12550 0.00005 0.00000 0.07348 0.07326 -3.08443 D2 -0.02015 0.00121 0.00000 0.05131 0.05040 0.03025 D3 -1.65126 0.00002 0.00000 0.04405 0.04394 -1.60731 D4 -3.10392 -0.00061 0.00000 -0.04428 -0.04468 3.13458 D5 0.02968 -0.00021 0.00000 -0.04606 -0.04675 -0.01707 D6 1.57392 0.00085 0.00000 -0.02517 -0.02597 1.54795 D7 0.00211 -0.00167 0.00000 -0.03514 -0.03482 -0.03271 D8 2.64879 -0.00053 0.00000 -0.10103 -0.10102 2.54777 D9 3.13857 -0.00021 0.00000 -0.06312 -0.06329 3.07528 D10 -0.49793 0.00093 0.00000 -0.12901 -0.12948 -0.62742 D11 1.65457 -0.00202 0.00000 -0.02172 -0.02276 1.63181 D12 -1.98193 -0.00088 0.00000 -0.08761 -0.08896 -2.07089 D13 1.76185 -0.00092 0.00000 0.00346 0.00355 1.76541 D14 -2.50460 0.00096 0.00000 0.02858 0.02856 -2.47604 D15 -0.15534 0.00244 0.00000 0.02949 0.02955 -0.12579 D16 -2.73143 -0.00081 0.00000 0.03269 0.03284 -2.69859 D17 -0.02864 -0.00081 0.00000 0.02456 0.02479 -0.00385 D18 0.40018 -0.00032 0.00000 0.03004 0.02972 0.42990 D19 3.10297 -0.00032 0.00000 0.02190 0.02166 3.12463 D20 2.10203 -0.00086 0.00000 0.03125 0.03078 2.13281 D21 -1.47836 -0.00086 0.00000 0.02311 0.02273 -1.45564 D22 -1.90962 -0.00054 0.00000 -0.08705 -0.08687 -1.99649 D23 2.33932 0.00095 0.00000 -0.04620 -0.04630 2.29302 D24 -0.01290 0.00108 0.00000 -0.06913 -0.06910 -0.08200 D25 0.01569 0.00146 0.00000 0.00622 0.00614 0.02183 D26 -2.58736 -0.00035 0.00000 0.05529 0.05416 -2.53320 D27 2.68743 0.00112 0.00000 0.00746 0.00766 2.69508 D28 0.08438 -0.00070 0.00000 0.05654 0.05567 0.14005 D29 2.81553 0.00194 0.00000 -0.02338 -0.02232 2.79321 D30 -1.41286 0.00233 0.00000 -0.02047 -0.01900 -1.43186 D31 0.79085 0.00352 0.00000 -0.02537 -0.02537 0.76548 D32 2.10285 -0.00082 0.00000 0.12267 0.12329 2.22614 D33 0.06791 0.00015 0.00000 0.15229 0.15242 0.22033 D34 -2.03199 0.00032 0.00000 0.13022 0.13041 -1.90158 D35 0.08331 -0.00177 0.00000 0.10876 0.10950 0.19281 D36 -1.95163 -0.00080 0.00000 0.13839 0.13863 -1.81300 D37 2.23165 -0.00063 0.00000 0.11632 0.11662 2.34827 D38 -2.09986 -0.00164 0.00000 0.10367 0.10407 -1.99579 D39 2.14839 -0.00067 0.00000 0.13329 0.13320 2.28159 D40 0.04848 -0.00050 0.00000 0.11122 0.11119 0.15967 D41 -1.26007 0.00049 0.00000 0.01639 0.01614 -1.24393 D42 1.49506 0.00045 0.00000 -0.08746 -0.08733 1.40773 D43 0.75161 0.00042 0.00000 0.04738 0.04685 0.79846 D44 -2.77645 0.00038 0.00000 -0.05647 -0.05662 -2.83307 D45 2.92253 0.00045 0.00000 0.02003 0.01945 2.94198 D46 -0.60553 0.00041 0.00000 -0.08382 -0.08402 -0.68956 D47 1.49763 0.00114 0.00000 0.04486 0.04457 1.54220 D48 -2.71769 0.00052 0.00000 0.03281 0.03387 -2.68382 D49 -0.70010 0.00248 0.00000 0.06017 0.06153 -0.63857 D50 -2.97426 -0.00020 0.00000 -0.07248 -0.07222 -3.04648 D51 0.53640 -0.00067 0.00000 -0.09315 -0.09321 0.44319 D52 -0.81685 0.00012 0.00000 -0.09706 -0.09698 -0.91384 D53 2.69381 -0.00035 0.00000 -0.11773 -0.11798 2.57583 D54 1.18933 0.00076 0.00000 -0.09061 -0.08999 1.09934 D55 -1.58319 0.00029 0.00000 -0.11129 -0.11098 -1.69417 D56 -0.59121 0.00063 0.00000 0.03033 0.03105 -0.56017 D57 2.73490 -0.00001 0.00000 0.02506 0.02539 2.76028 D58 2.93885 -0.00015 0.00000 0.00373 0.00447 2.94332 D59 -0.01822 -0.00080 0.00000 -0.00154 -0.00119 -0.01941 D60 -2.70803 -0.00043 0.00000 0.01684 0.01668 -2.69135 D61 0.60200 -0.00023 0.00000 0.01980 0.01916 0.62116 D62 0.02866 -0.00035 0.00000 -0.09353 -0.09355 -0.06489 D63 -2.94450 -0.00016 0.00000 -0.09057 -0.09107 -3.03557 D64 0.01104 -0.00082 0.00000 0.00125 0.00144 0.01248 D65 2.96916 -0.00020 0.00000 0.00638 0.00695 2.97611 D66 -2.96238 -0.00061 0.00000 0.00367 0.00338 -2.95901 D67 -0.00427 0.00001 0.00000 0.00880 0.00888 0.00462 Item Value Threshold Converged? Maximum Force 0.012727 0.000450 NO RMS Force 0.001869 0.000300 NO Maximum Displacement 0.231864 0.001800 NO RMS Displacement 0.044524 0.001200 NO Predicted change in Energy=-2.202789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.823945 0.744148 -3.520364 2 6 0 -10.124716 0.216936 -3.585200 3 8 0 -10.242527 -0.994149 -3.492795 4 6 0 -8.926128 2.154419 -3.570582 5 8 0 -7.855663 2.742398 -3.514193 6 6 0 -10.313286 2.540584 -3.692470 7 1 0 -10.601865 3.491194 -4.144428 8 6 0 -11.082238 1.357651 -3.723546 9 1 0 -11.995393 1.240629 -4.316064 10 6 0 -11.051479 1.049235 -0.904713 11 1 0 -11.548416 0.916299 0.098028 12 1 0 -10.424961 0.137546 -1.090734 13 6 0 -10.121984 2.250898 -0.855732 14 1 0 -9.104846 1.930300 -1.217819 15 1 0 -9.971798 2.578855 0.209724 16 6 0 -10.620319 3.410660 -1.638898 17 1 0 -9.937209 4.273037 -1.710683 18 6 0 -12.154031 1.194799 -1.890071 19 1 0 -12.732960 0.255399 -2.094237 20 6 0 -12.772498 2.437226 -2.023636 21 1 0 -13.807243 2.518061 -2.386014 22 6 0 -11.977734 3.578421 -1.885338 23 1 0 -12.384485 4.569301 -2.134740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405049 0.000000 3 O 2.243838 1.220305 0.000000 4 C 1.414860 2.278304 3.413567 0.000000 5 O 2.220499 3.395822 4.433888 1.222618 0.000000 6 C 2.339860 2.333754 3.541076 1.445057 2.472332 7 H 3.331174 3.355767 4.546653 2.219090 2.915393 8 C 2.348949 1.495734 2.507853 2.303704 3.517406 9 H 3.307222 2.254227 2.957118 3.288030 4.476123 10 C 3.449147 2.955777 3.395289 3.584049 4.459756 11 H 4.532675 4.010262 4.271905 4.676328 5.478979 12 H 2.972259 2.513724 2.661562 3.530428 4.388588 13 C 3.324976 3.403969 4.183176 2.968130 3.527776 14 H 2.605298 3.095197 3.875853 2.370162 2.737389 15 H 4.312456 4.472527 5.152504 3.945160 4.286296 16 C 3.725206 3.772742 4.793954 2.860040 3.406850 17 H 4.119146 4.472240 5.568877 2.995005 3.150926 18 C 3.735026 2.819184 3.318745 3.763556 4.848588 19 H 4.189644 3.004561 3.117626 4.503093 5.655923 20 C 4.549481 3.791954 4.509270 4.155428 5.146859 21 H 5.409878 4.504911 5.125211 5.035943 6.061717 22 C 4.544536 4.197950 5.148132 3.765651 4.510385 23 H 5.406404 5.114047 6.114269 4.455731 5.074515 6 7 8 9 10 6 C 0.000000 7 H 1.091422 0.000000 8 C 1.411235 2.227084 0.000000 9 H 2.215454 2.652626 1.094816 0.000000 10 C 3.246634 4.081797 2.835822 3.544703 0.000000 11 H 4.304849 5.052175 3.875119 4.448504 1.126991 12 H 3.543458 4.539085 2.975294 3.753106 1.121742 13 C 2.857901 3.547413 3.153464 4.062536 1.519984 14 H 2.820758 3.639024 3.242943 4.293022 2.159558 15 H 3.917295 4.493104 4.265564 5.135031 2.178857 16 C 2.251323 2.506891 2.962089 3.710401 2.510229 17 H 2.659005 2.641242 3.723196 4.496625 3.504866 18 C 2.906565 3.572783 2.129999 2.431607 1.485847 19 H 3.692051 4.383517 2.567974 2.539921 2.207379 20 C 2.973787 3.212515 2.629097 2.700178 2.477986 21 H 3.730290 3.783312 3.249799 2.939341 3.456290 22 C 2.667061 2.646528 3.018732 3.372538 2.866419 23 H 3.291213 2.894632 3.812460 3.998704 3.959891 11 12 13 14 15 11 H 0.000000 12 H 1.811564 0.000000 13 C 2.173826 2.147854 0.000000 14 H 2.954773 2.229982 1.126260 0.000000 15 H 2.293968 2.802952 1.124860 1.791678 0.000000 16 C 3.178067 3.324443 1.485508 2.159961 2.128352 17 H 4.139459 4.210051 2.203210 2.534594 2.561136 18 C 2.096872 2.178625 2.512850 3.207868 3.329699 19 H 2.577977 2.519478 3.511852 4.091041 4.281437 20 C 2.883237 3.416104 2.902402 3.789194 3.584951 21 H 3.720001 4.334102 3.999284 4.880849 4.631651 22 C 3.347380 3.857736 2.503241 3.378665 3.067931 23 H 4.362189 4.956828 3.482782 4.308261 3.908894 16 17 18 19 20 16 C 0.000000 17 H 1.102492 0.000000 18 C 2.706548 3.797635 0.000000 19 H 3.824429 4.909660 1.122192 0.000000 20 C 2.393213 3.392198 1.394262 2.183327 0.000000 21 H 3.392845 4.302694 2.174878 2.521678 1.099341 22 C 1.389767 2.162577 2.390138 3.414159 1.397535 23 H 2.168085 2.501351 3.391201 4.328144 2.169941 21 22 23 21 H 0.000000 22 C 2.173049 0.000000 23 H 2.508977 1.099769 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 8 0 -2.097079 0.047680 0.250450 2 6 0 -1.396232 1.160219 -0.244762 3 8 0 -1.767429 2.263433 0.121677 4 6 0 -1.458277 -1.117224 -0.236128 5 8 0 -1.968893 -2.165867 0.130495 6 6 0 -0.341929 -0.748517 -1.076373 7 1 0 0.027199 -1.415468 -1.857477 8 6 0 -0.288551 0.661117 -1.117205 9 1 0 0.017721 1.233370 -1.998878 10 6 0 1.062878 0.861817 1.367799 11 1 0 1.907225 1.209506 2.028329 12 1 0 0.121428 1.335984 1.751391 13 6 0 0.908880 -0.645303 1.491198 14 1 0 -0.166109 -0.875330 1.736042 15 1 0 1.503960 -1.023073 2.367826 16 6 0 1.343144 -1.381087 0.275974 17 1 0 1.163800 -2.468881 0.281359 18 6 0 1.408828 1.309933 -0.005973 19 1 0 1.332189 2.416544 -0.175839 20 6 0 2.312415 0.551880 -0.749513 21 1 0 2.913630 1.010606 -1.547422 22 6 0 2.279765 -0.836651 -0.594533 23 1 0 2.860635 -1.482334 -1.269201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211345 0.8794217 0.6758442 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 470.5355710844 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001264 0.000270 -0.004999 Ang= -0.59 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) = -0.471331140197E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000942822 -0.005899327 0.001578476 2 6 -0.002846772 0.003106961 0.002738861 3 8 0.001487534 0.000673432 -0.001774075 4 6 0.033292527 -0.003905108 0.002102325 5 8 0.000520760 0.001359447 0.000185955 6 6 -0.028164333 0.006016022 -0.001355138 7 1 -0.000573763 0.001745309 0.001830603 8 6 -0.004196291 -0.001043403 -0.004450474 9 1 -0.001493468 -0.001502230 0.003156777 10 6 0.002915580 0.001257471 0.003953875 11 1 0.001668590 -0.000992845 0.000739267 12 1 -0.003372772 -0.003074915 -0.001894358 13 6 0.002154733 -0.001037464 -0.000466677 14 1 0.000698194 0.002681584 0.000030664 15 1 -0.001728493 0.000572622 0.000316763 16 6 0.000309638 0.003124689 -0.000813752 17 1 0.000721474 -0.000753511 -0.001298913 18 6 -0.010438073 -0.012929924 -0.001147771 19 1 0.007159962 0.010055689 -0.000578635 20 6 -0.000654746 -0.000648115 -0.001686386 21 1 -0.000054341 0.000040788 0.000234088 22 6 0.001673118 0.000987236 -0.001772702 23 1 -0.000021880 0.000165593 0.000371225 ------------------------------------------------------------------- Cartesian Forces: Max 0.033292527 RMS 0.006157589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029910042 RMS 0.003418347 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40139 -0.00455 0.00626 0.00777 0.00847 Eigenvalues --- 0.01230 0.01299 0.01448 0.01934 0.02078 Eigenvalues --- 0.02442 0.02624 0.02654 0.02993 0.03111 Eigenvalues --- 0.03525 0.03708 0.03845 0.04084 0.04749 Eigenvalues --- 0.05261 0.06041 0.06761 0.07048 0.07216 Eigenvalues --- 0.07698 0.08786 0.08938 0.09571 0.10256 Eigenvalues --- 0.10484 0.10721 0.11038 0.11778 0.16280 Eigenvalues --- 0.17734 0.18432 0.19189 0.20238 0.21790 Eigenvalues --- 0.23134 0.28654 0.29161 0.30988 0.34591 Eigenvalues --- 0.38270 0.38813 0.39782 0.40249 0.40542 Eigenvalues --- 0.41235 0.42454 0.42819 0.43024 0.45996 Eigenvalues --- 0.48330 0.57606 0.62627 0.70032 0.73072 Eigenvalues --- 0.89588 1.00507 1.09688 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R8 D31 1 -0.39263 -0.36185 0.31616 -0.19000 -0.16778 R20 R22 A7 D49 R24 1 0.16765 0.16217 -0.15781 0.14983 -0.14164 RFO step: Lambda0=5.582329790D-04 Lambda=-6.99119301D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.03916460 RMS(Int)= 0.00125163 Iteration 2 RMS(Cart)= 0.00142986 RMS(Int)= 0.00047364 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00047364 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65516 0.00442 0.00000 0.00935 0.00890 2.66406 R2 2.67370 0.00351 0.00000 -0.00825 -0.00853 2.66517 R3 2.30604 -0.00095 0.00000 0.00017 0.00017 2.30621 R4 2.82653 0.00252 0.00000 -0.01789 -0.01804 2.80849 R5 4.75025 -0.00133 0.00000 0.16039 0.15933 4.90958 R6 2.31041 0.00112 0.00000 -0.00543 -0.00543 2.30499 R7 2.73076 0.02991 0.00000 0.11983 0.11979 2.85055 R8 4.47896 -0.00276 0.00000 -0.14549 -0.14440 4.33456 R9 2.06249 0.00091 0.00000 -0.00141 -0.00141 2.06108 R10 2.66685 0.00169 0.00000 -0.01457 -0.01489 2.65196 R11 2.06890 -0.00030 0.00000 -0.00037 -0.00037 2.06854 R12 2.12970 0.00004 0.00000 -0.00027 -0.00027 2.12943 R13 2.11979 -0.00032 0.00000 0.01093 0.01100 2.13078 R14 2.87235 0.00349 0.00000 -0.00080 -0.00027 2.87208 R15 2.80784 0.00381 0.00000 0.00494 0.00509 2.81293 R16 2.12832 -0.00118 0.00000 -0.00067 -0.00001 2.12831 R17 2.12568 0.00024 0.00000 0.00038 0.00038 2.12606 R18 2.80720 0.00224 0.00000 -0.00405 -0.00437 2.80284 R19 2.08341 -0.00006 0.00000 0.00018 0.00018 2.08359 R20 2.62628 0.00028 0.00000 -0.00537 -0.00537 2.62091 R21 2.12064 -0.01201 0.00000 -0.06679 -0.06679 2.05384 R22 2.63477 0.00127 0.00000 0.00244 0.00267 2.63744 R23 2.07745 -0.00002 0.00000 -0.00002 -0.00002 2.07743 R24 2.64096 0.00303 0.00000 0.00271 0.00294 2.64390 R25 2.07826 0.00007 0.00000 0.00104 0.00104 2.07930 A1 1.88127 0.00018 0.00000 0.00531 0.00493 1.88620 A2 2.04685 -0.00347 0.00000 -0.02658 -0.02661 2.02024 A3 1.88679 0.00633 0.00000 0.02420 0.02434 1.91113 A4 1.64751 0.00098 0.00000 0.01073 0.00931 1.65681 A5 2.34912 -0.00286 0.00000 0.00240 0.00229 2.35141 A6 1.45250 0.00109 0.00000 -0.01943 -0.01882 1.43368 A7 1.61022 -0.00263 0.00000 0.01142 0.01131 1.62152 A8 1.99818 0.00376 0.00000 0.03636 0.03613 2.03431 A9 1.91632 -0.00492 0.00000 -0.02900 -0.02857 1.88775 A10 1.44644 0.00215 0.00000 0.02542 0.02554 1.47198 A11 2.36863 0.00117 0.00000 -0.00721 -0.00750 2.36113 A12 1.63656 0.00117 0.00000 0.00794 0.00744 1.64399 A13 1.60742 -0.00437 0.00000 -0.03742 -0.03765 1.56977 A14 2.11940 0.00093 0.00000 -0.01446 -0.01526 2.10413 A15 1.87644 -0.00135 0.00000 -0.00306 -0.00374 1.87270 A16 2.18571 0.00054 0.00000 0.04326 0.04321 2.22892 A17 1.86337 -0.00022 0.00000 0.00142 0.00115 1.86452 A18 2.09727 -0.00028 0.00000 -0.01132 -0.01128 2.08599 A19 2.16034 0.00116 0.00000 0.01634 0.01653 2.17687 A20 1.87335 0.00022 0.00000 0.00146 0.00090 1.87425 A21 1.91158 -0.00116 0.00000 0.00869 0.00872 1.92030 A22 1.84877 0.00219 0.00000 -0.00169 -0.00127 1.84750 A23 1.88214 0.00245 0.00000 -0.01897 -0.01803 1.86411 A24 1.96502 -0.00339 0.00000 0.01215 0.01237 1.97739 A25 1.97979 -0.00034 0.00000 -0.00071 -0.00179 1.97800 A26 1.77788 -0.00883 0.00000 -0.05577 -0.05562 1.72226 A27 1.89322 0.00160 0.00000 -0.00972 -0.00818 1.88503 A28 1.92055 -0.00146 0.00000 0.00459 0.00418 1.92473 A29 1.97696 0.00071 0.00000 0.00370 0.00262 1.97958 A30 1.84100 0.00076 0.00000 -0.01482 -0.01506 1.82595 A31 1.93446 -0.00280 0.00000 0.00158 0.00113 1.93559 A32 1.89287 0.00117 0.00000 0.01342 0.01390 1.90677 A33 1.93940 -0.00769 0.00000 0.09015 0.09082 2.03022 A34 2.02323 0.00004 0.00000 0.00127 0.00176 2.02499 A35 2.11225 -0.00039 0.00000 0.01231 0.01118 2.12343 A36 2.09349 0.00066 0.00000 -0.00501 -0.00477 2.08872 A37 2.00584 0.00117 0.00000 0.00648 0.00655 2.01240 A38 2.07143 -0.00043 0.00000 -0.01146 -0.01173 2.05970 A39 2.09403 0.00016 0.00000 -0.00311 -0.00305 2.09097 A40 2.11136 -0.00019 0.00000 0.00199 0.00201 2.11336 A41 2.05546 0.00054 0.00000 0.00188 0.00181 2.05727 A42 2.10348 -0.00035 0.00000 -0.00575 -0.00573 2.09775 A43 2.06511 0.00078 0.00000 0.00828 0.00800 2.07311 A44 2.10623 -0.00049 0.00000 -0.00280 -0.00270 2.10353 A45 2.09781 -0.00022 0.00000 -0.00426 -0.00407 2.09374 D1 -3.08443 -0.00084 0.00000 0.03711 0.03781 -3.04662 D2 0.03025 -0.00104 0.00000 0.03799 0.03841 0.06865 D3 -1.60731 0.00079 0.00000 0.01996 0.02054 -1.58677 D4 3.13458 0.00003 0.00000 -0.04556 -0.04495 3.08963 D5 -0.01707 0.00148 0.00000 -0.03438 -0.03389 -0.05096 D6 1.54795 -0.00180 0.00000 -0.06158 -0.06172 1.48622 D7 -0.03271 0.00033 0.00000 -0.02746 -0.02707 -0.05978 D8 2.54777 0.00176 0.00000 -0.01128 -0.01089 2.53688 D9 3.07528 0.00012 0.00000 -0.02691 -0.02685 3.04843 D10 -0.62742 0.00155 0.00000 -0.01073 -0.01067 -0.63808 D11 1.63181 0.00094 0.00000 -0.01065 -0.01134 1.62047 D12 -2.07089 0.00237 0.00000 0.00553 0.00484 -2.06605 D13 1.76541 0.00124 0.00000 0.04442 0.04439 1.80980 D14 -2.47604 -0.00232 0.00000 0.01614 0.01608 -2.45996 D15 -0.12579 -0.00494 0.00000 0.01830 0.01805 -0.10775 D16 -2.69859 -0.00148 0.00000 -0.04781 -0.04694 -2.74552 D17 -0.00385 -0.00116 0.00000 0.01732 0.01758 0.01373 D18 0.42990 0.00043 0.00000 -0.03292 -0.03255 0.39734 D19 3.12463 0.00074 0.00000 0.03221 0.03197 -3.12659 D20 2.13281 -0.00223 0.00000 -0.06161 -0.06159 2.07122 D21 -1.45564 -0.00191 0.00000 0.00352 0.00293 -1.45271 D22 -1.99649 0.00429 0.00000 -0.00299 -0.00285 -1.99934 D23 2.29302 0.00059 0.00000 -0.03919 -0.03916 2.25386 D24 -0.08200 -0.00016 0.00000 -0.02789 -0.02788 -0.10987 D25 0.02183 0.00040 0.00000 0.00579 0.00518 0.02702 D26 -2.53320 -0.00049 0.00000 0.00032 -0.00042 -2.53362 D27 2.69508 0.00082 0.00000 0.05462 0.05535 2.75044 D28 0.14005 -0.00006 0.00000 0.04915 0.04975 0.18980 D29 2.79321 -0.00167 0.00000 0.00564 0.00568 2.79889 D30 -1.43186 -0.00162 0.00000 0.00668 0.00698 -1.42488 D31 0.76548 -0.00259 0.00000 0.00009 -0.00024 0.76524 D32 2.22614 -0.00007 0.00000 0.08420 0.08467 2.31081 D33 0.22033 -0.00108 0.00000 0.10482 0.10488 0.32521 D34 -1.90158 -0.00201 0.00000 0.08160 0.08189 -1.81970 D35 0.19281 -0.00108 0.00000 0.08837 0.08904 0.28184 D36 -1.81300 -0.00209 0.00000 0.10899 0.10925 -1.70375 D37 2.34827 -0.00301 0.00000 0.08577 0.08625 2.43452 D38 -1.99579 0.00169 0.00000 0.08754 0.08788 -1.90791 D39 2.28159 0.00068 0.00000 0.10816 0.10810 2.38968 D40 0.15967 -0.00024 0.00000 0.08494 0.08510 0.24477 D41 -1.24393 -0.00079 0.00000 -0.01696 -0.01698 -1.26091 D42 1.40773 0.00109 0.00000 -0.03405 -0.03403 1.37370 D43 0.79846 -0.00098 0.00000 -0.00977 -0.01003 0.78843 D44 -2.83307 0.00090 0.00000 -0.02686 -0.02708 -2.86015 D45 2.94198 -0.00062 0.00000 -0.02616 -0.02587 2.91610 D46 -0.68956 0.00126 0.00000 -0.04325 -0.04292 -0.73247 D47 1.54220 0.00222 0.00000 0.03355 0.03434 1.57654 D48 -2.68382 0.00170 0.00000 0.02636 0.02754 -2.65628 D49 -0.63857 0.00209 0.00000 0.03460 0.03596 -0.60261 D50 -3.04648 0.00036 0.00000 -0.06845 -0.06874 -3.11521 D51 0.44319 -0.00074 0.00000 -0.09381 -0.09417 0.34902 D52 -0.91384 0.00087 0.00000 -0.07729 -0.07669 -0.99053 D53 2.57583 -0.00023 0.00000 -0.10265 -0.10212 2.47371 D54 1.09934 0.00091 0.00000 -0.08647 -0.08615 1.01319 D55 -1.69417 -0.00018 0.00000 -0.11184 -0.11158 -1.80575 D56 -0.56017 0.00082 0.00000 0.05422 0.05469 -0.50547 D57 2.76028 0.00040 0.00000 0.04694 0.04716 2.80744 D58 2.94332 -0.00018 0.00000 0.02643 0.02692 2.97024 D59 -0.01941 -0.00060 0.00000 0.01915 0.01938 -0.00003 D60 -2.69135 -0.00081 0.00000 -0.01203 -0.01213 -2.70347 D61 0.62116 -0.00081 0.00000 0.00088 0.00062 0.62178 D62 -0.06489 0.00144 0.00000 -0.02745 -0.02739 -0.09228 D63 -3.03557 0.00144 0.00000 -0.01454 -0.01465 -3.05022 D64 0.01248 -0.00011 0.00000 -0.00804 -0.00795 0.00452 D65 2.97611 0.00028 0.00000 -0.00065 -0.00032 2.97578 D66 -2.95901 -0.00012 0.00000 0.00402 0.00389 -2.95512 D67 0.00462 0.00027 0.00000 0.01141 0.01152 0.01614 Item Value Threshold Converged? Maximum Force 0.029910 0.000450 NO RMS Force 0.003418 0.000300 NO Maximum Displacement 0.168967 0.001800 NO RMS Displacement 0.039033 0.001200 NO Predicted change in Energy=-3.770667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.822050 0.721758 -3.560250 2 6 0 -10.144989 0.236259 -3.599565 3 8 0 -10.269501 -0.972883 -3.490776 4 6 0 -8.872733 2.131144 -3.571811 5 8 0 -7.805856 2.715933 -3.484767 6 6 0 -10.317050 2.548664 -3.694454 7 1 0 -10.578502 3.532892 -4.084984 8 6 0 -11.088211 1.376856 -3.734218 9 1 0 -12.004272 1.252845 -4.320435 10 6 0 -11.061190 1.058728 -0.881227 11 1 0 -11.572055 0.968346 0.119089 12 1 0 -10.423776 0.138786 -1.018366 13 6 0 -10.117921 2.250429 -0.878098 14 1 0 -9.130618 1.914033 -1.302969 15 1 0 -9.882384 2.558521 0.178011 16 6 0 -10.643518 3.420312 -1.623080 17 1 0 -9.981730 4.300946 -1.670187 18 6 0 -12.152956 1.173679 -1.886502 19 1 0 -12.711269 0.259924 -2.072445 20 6 0 -12.779627 2.411888 -2.034920 21 1 0 -13.806456 2.485787 -2.420519 22 6 0 -11.996072 3.562506 -1.894999 23 1 0 -12.412986 4.546489 -2.157032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409760 0.000000 3 O 2.229742 1.220395 0.000000 4 C 1.410345 2.282541 3.404778 0.000000 5 O 2.239438 3.410792 4.435871 1.219746 0.000000 6 C 2.364450 2.320738 3.527752 1.508448 2.525478 7 H 3.356032 3.360261 4.555280 2.266692 2.952160 8 C 2.365355 1.486190 2.500165 2.345990 3.553759 9 H 3.314585 2.238310 2.941365 3.337421 4.523899 10 C 3.507772 2.984165 3.400582 3.630243 4.485750 11 H 4.600095 4.049797 4.300714 4.718176 5.497826 12 H 3.060483 2.598040 2.715220 3.591004 4.424740 13 C 3.348143 3.385852 4.151963 2.969985 3.515261 14 H 2.571392 3.019640 3.797083 2.293750 2.675497 15 H 4.297977 4.442065 5.106923 3.906816 4.213394 16 C 3.788478 3.780637 4.788354 2.931755 3.466173 17 H 4.210437 4.502313 5.586647 3.090968 3.246443 18 C 3.755077 2.800941 3.275488 3.810101 4.881626 19 H 4.189616 2.986378 3.081186 4.525917 5.664778 20 C 4.565698 3.758031 4.458354 4.207692 5.189692 21 H 5.408798 4.456105 5.061413 5.078668 6.098589 22 C 4.573547 4.170848 5.108552 3.823054 4.560916 23 H 5.430692 5.079645 6.069338 4.513190 5.132199 6 7 8 9 10 6 C 0.000000 7 H 1.090677 0.000000 8 C 1.403355 2.243063 0.000000 9 H 2.217593 2.699420 1.094622 0.000000 10 C 3.269236 4.076584 2.870801 3.571447 0.000000 11 H 4.314574 5.023770 3.904992 4.469577 1.126847 12 H 3.602826 4.576903 3.057801 3.826585 1.127562 13 C 2.839095 3.484388 3.140385 4.050083 1.519841 14 H 2.744008 3.529402 3.167286 4.219023 2.153258 15 H 3.896796 4.427991 4.260972 5.142296 2.181959 16 C 2.270890 2.465334 2.971593 3.718236 2.510354 17 H 2.698256 2.603322 3.746308 4.517234 3.507089 18 C 2.920587 3.588609 2.142200 2.439755 1.488538 19 H 3.688026 4.394466 2.577469 2.557185 2.186287 20 C 2.972718 3.210041 2.611474 2.677337 2.472869 21 H 3.715215 3.779756 3.216270 2.894425 3.455778 22 C 2.661772 2.608911 2.997333 3.349230 2.858434 23 H 3.278402 2.847755 3.780095 3.961748 3.952153 11 12 13 14 15 11 H 0.000000 12 H 1.816733 0.000000 13 C 2.180051 2.138284 0.000000 14 H 2.979461 2.214669 1.126252 0.000000 15 H 2.321016 2.753096 1.125062 1.781521 0.000000 16 C 3.147931 3.344006 1.483198 2.158752 2.136805 17 H 4.103275 4.236018 2.202402 2.560584 2.541997 18 C 2.098095 2.194249 2.513491 3.165938 3.366823 19 H 2.569531 2.521584 3.480521 4.018611 4.283770 20 C 2.860384 3.427888 2.906714 3.754848 3.648641 21 H 3.707395 4.349365 4.004965 4.841413 4.707014 22 C 3.311495 3.868134 2.506608 3.358390 3.126184 23 H 4.323308 4.968034 3.489253 4.293389 3.975976 16 17 18 19 20 16 C 0.000000 17 H 1.102587 0.000000 18 C 2.719403 3.813242 0.000000 19 H 3.803363 4.893062 1.086847 0.000000 20 C 2.397810 3.395556 1.395675 2.153377 0.000000 21 H 3.393143 4.299573 2.177353 2.505006 1.099329 22 C 1.386925 2.157176 2.393988 3.383791 1.399092 23 H 2.164347 2.491649 3.393619 4.297763 2.169299 21 22 23 21 H 0.000000 22 C 2.170941 0.000000 23 H 2.501534 1.100319 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 8 0 -2.124800 0.114803 0.220265 2 6 0 -1.347457 1.190951 -0.254146 3 8 0 -1.676897 2.297652 0.140881 4 6 0 -1.533024 -1.083897 -0.229170 5 8 0 -2.053795 -2.122177 0.143057 6 6 0 -0.350160 -0.728416 -1.095127 7 1 0 0.029729 -1.436350 -1.832752 8 6 0 -0.259078 0.671706 -1.122808 9 1 0 0.067188 1.258375 -1.987427 10 6 0 1.106514 0.803069 1.398977 11 1 0 1.983531 1.087434 2.046867 12 1 0 0.190828 1.294045 1.836994 13 6 0 0.874984 -0.697544 1.465835 14 1 0 -0.223492 -0.872780 1.642151 15 1 0 1.380725 -1.130086 2.372972 16 6 0 1.338636 -1.420084 0.256356 17 1 0 1.167762 -2.509321 0.248330 18 6 0 1.437223 1.288181 0.031116 19 1 0 1.393893 2.365896 -0.102634 20 6 0 2.319947 0.528625 -0.738157 21 1 0 2.914158 0.988768 -1.540469 22 6 0 2.264249 -0.863827 -0.613919 23 1 0 2.828612 -1.500787 -1.311398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193091 0.8722058 0.6722100 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 469.8448102110 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.006145 0.000836 0.013520 Ang= -1.70 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) = -0.468379362789E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000089569 0.002008291 0.002081878 2 6 0.003212701 -0.004363430 0.002813390 3 8 -0.000075717 -0.000710319 -0.001995553 4 6 -0.016638887 0.002023755 -0.001918091 5 8 -0.001708634 -0.000600316 -0.001000055 6 6 0.014254514 -0.003145748 0.000441450 7 1 0.000209339 -0.000945401 0.000195391 8 6 0.005989241 0.005156831 -0.009799553 9 1 -0.002506032 -0.000339687 0.004113091 10 6 0.006505889 -0.000593186 0.001510373 11 1 0.001856745 -0.000623303 0.000473744 12 1 -0.006801129 -0.001096955 -0.002196016 13 6 0.002448084 -0.002073470 0.001335033 14 1 0.001278333 0.002940445 0.000403000 15 1 -0.003138632 0.001017605 0.000415296 16 6 -0.003482061 0.004495932 0.001170371 17 1 0.001120486 -0.001198281 -0.001727314 18 6 -0.005519576 0.011257841 0.010582835 19 1 -0.003409345 -0.009868384 -0.005963773 20 6 0.000838646 -0.006579386 -0.002659644 21 1 -0.000077739 -0.000328052 0.000328411 22 6 0.005577864 0.003549369 0.000908237 23 1 -0.000023658 0.000015849 0.000487500 ------------------------------------------------------------------- Cartesian Forces: Max 0.016638887 RMS 0.004535232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015915525 RMS 0.002460096 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40159 -0.00662 0.00620 0.00776 0.00850 Eigenvalues --- 0.01240 0.01335 0.01557 0.01923 0.02111 Eigenvalues --- 0.02424 0.02629 0.02653 0.03035 0.03105 Eigenvalues --- 0.03521 0.03761 0.03846 0.04142 0.04728 Eigenvalues --- 0.05247 0.06048 0.06740 0.07186 0.07311 Eigenvalues --- 0.07697 0.08777 0.08937 0.09597 0.10294 Eigenvalues --- 0.10527 0.10716 0.11077 0.11817 0.16513 Eigenvalues --- 0.18182 0.18565 0.19754 0.20687 0.21828 Eigenvalues --- 0.23925 0.28885 0.29170 0.31650 0.35046 Eigenvalues --- 0.38279 0.39138 0.39772 0.40273 0.40589 Eigenvalues --- 0.41291 0.42464 0.42836 0.43165 0.46005 Eigenvalues --- 0.48376 0.57602 0.62595 0.69971 0.73064 Eigenvalues --- 0.89614 1.00561 1.09689 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R20 R8 1 0.41458 0.34665 -0.31597 -0.16687 0.16469 A7 D31 R22 R5 R24 1 0.16356 0.16037 -0.15998 0.15676 0.14044 RFO step: Lambda0=5.866847991D-04 Lambda=-6.86060350D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.04553695 RMS(Int)= 0.00200009 Iteration 2 RMS(Cart)= 0.00234630 RMS(Int)= 0.00065647 Iteration 3 RMS(Cart)= 0.00001090 RMS(Int)= 0.00065645 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00065645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66406 -0.00120 0.00000 0.00296 0.00233 2.66639 R2 2.66517 0.00069 0.00000 -0.00180 -0.00227 2.66290 R3 2.30621 0.00053 0.00000 0.00069 0.00069 2.30691 R4 2.80849 0.00169 0.00000 -0.01105 -0.01101 2.79748 R5 4.90958 0.00257 0.00000 -0.18753 -0.18900 4.72058 R6 2.30499 -0.00185 0.00000 -0.00011 -0.00011 2.30487 R7 2.85055 -0.01592 0.00000 0.00162 0.00153 2.85209 R8 4.33456 0.00261 0.00000 0.17843 0.17990 4.51446 R9 2.06108 -0.00097 0.00000 0.00151 0.00151 2.06259 R10 2.65196 -0.00196 0.00000 0.00445 0.00439 2.65634 R11 2.06854 -0.00007 0.00000 -0.00184 -0.00184 2.06669 R12 2.12943 -0.00037 0.00000 0.00041 0.00041 2.12984 R13 2.13078 -0.00154 0.00000 -0.00314 -0.00340 2.12738 R14 2.87208 0.00224 0.00000 0.00330 0.00352 2.87561 R15 2.81293 0.00188 0.00000 -0.00170 -0.00165 2.81127 R16 2.12831 0.00167 0.00000 -0.00291 -0.00201 2.12630 R17 2.12606 0.00001 0.00000 0.00116 0.00116 2.12722 R18 2.80284 0.00148 0.00000 0.00762 0.00718 2.81001 R19 2.08359 -0.00021 0.00000 -0.00068 -0.00068 2.08291 R20 2.62091 -0.00281 0.00000 0.00337 0.00351 2.62442 R21 2.05384 0.01107 0.00000 0.01337 0.01337 2.06722 R22 2.63744 -0.00348 0.00000 -0.00696 -0.00661 2.63083 R23 2.07743 -0.00006 0.00000 0.00010 0.00010 2.07753 R24 2.64390 0.00554 0.00000 0.00045 0.00096 2.64486 R25 2.07930 -0.00009 0.00000 -0.00062 -0.00062 2.07868 A1 1.88620 -0.00065 0.00000 0.00113 0.00058 1.88677 A2 2.02024 0.00238 0.00000 -0.00309 -0.00313 2.01712 A3 1.91113 -0.00428 0.00000 0.00151 0.00156 1.91268 A4 1.65681 -0.00057 0.00000 -0.01853 -0.02010 1.63671 A5 2.35141 0.00194 0.00000 0.00207 0.00190 2.35331 A6 1.43368 -0.00084 0.00000 0.03180 0.03223 1.46591 A7 1.62152 0.00279 0.00000 -0.00405 -0.00370 1.61783 A8 2.03431 -0.00128 0.00000 0.00078 0.00058 2.03488 A9 1.88775 0.00307 0.00000 -0.00011 0.00004 1.88779 A10 1.47198 -0.00084 0.00000 -0.00465 -0.00333 1.46865 A11 2.36113 -0.00178 0.00000 -0.00067 -0.00061 2.36052 A12 1.64399 -0.00128 0.00000 -0.01039 -0.01063 1.63336 A13 1.56977 0.00304 0.00000 0.01515 0.01475 1.58452 A14 2.10413 -0.00010 0.00000 0.00069 0.00069 2.10482 A15 1.87270 0.00087 0.00000 -0.00237 -0.00273 1.86997 A16 2.22892 -0.00073 0.00000 -0.01156 -0.01174 2.21718 A17 1.86452 0.00094 0.00000 0.00274 0.00249 1.86701 A18 2.08599 0.00013 0.00000 0.01095 0.01065 2.09664 A19 2.17687 0.00022 0.00000 0.00315 0.00318 2.18006 A20 1.87425 -0.00062 0.00000 -0.01098 -0.01188 1.86237 A21 1.92030 0.00057 0.00000 -0.00976 -0.00939 1.91091 A22 1.84750 -0.00073 0.00000 0.00680 0.00745 1.85495 A23 1.86411 0.00122 0.00000 0.02798 0.02946 1.89357 A24 1.97739 -0.00042 0.00000 -0.02450 -0.02404 1.95336 A25 1.97800 -0.00006 0.00000 0.00844 0.00633 1.98434 A26 1.72226 0.00875 0.00000 0.06933 0.06971 1.79197 A27 1.88503 -0.00075 0.00000 0.01541 0.01770 1.90274 A28 1.92473 0.00021 0.00000 -0.01364 -0.01404 1.91069 A29 1.97958 0.00060 0.00000 0.00319 0.00111 1.98069 A30 1.82595 0.00072 0.00000 0.01452 0.01422 1.84016 A31 1.93559 0.00047 0.00000 -0.00052 -0.00107 1.93452 A32 1.90677 -0.00123 0.00000 -0.01788 -0.01711 1.88966 A33 2.03022 0.00788 0.00000 -0.09325 -0.09245 1.93778 A34 2.02499 -0.00023 0.00000 -0.00081 0.00002 2.02501 A35 2.12343 -0.00067 0.00000 -0.01350 -0.01519 2.10823 A36 2.08872 0.00110 0.00000 0.00668 0.00715 2.09587 A37 2.01240 0.00074 0.00000 0.00397 0.00373 2.01612 A38 2.05970 -0.00007 0.00000 0.01968 0.01838 2.07808 A39 2.09097 0.00061 0.00000 0.00552 0.00515 2.09612 A40 2.11336 -0.00060 0.00000 -0.00116 -0.00112 2.11225 A41 2.05727 0.00072 0.00000 0.00244 0.00233 2.05960 A42 2.09775 -0.00009 0.00000 0.00044 0.00051 2.09827 A43 2.07311 0.00021 0.00000 -0.00391 -0.00421 2.06890 A44 2.10353 -0.00020 0.00000 0.00263 0.00274 2.10627 A45 2.09374 -0.00003 0.00000 0.00116 0.00140 2.09513 D1 -3.04662 -0.00053 0.00000 -0.05716 -0.05688 -3.10350 D2 0.06865 0.00061 0.00000 -0.04162 -0.04182 0.02683 D3 -1.58677 -0.00166 0.00000 -0.03075 -0.03076 -1.61753 D4 3.08963 0.00026 0.00000 0.04079 0.04097 3.13060 D5 -0.05096 -0.00059 0.00000 0.04031 0.04011 -0.01085 D6 1.48622 0.00201 0.00000 0.05481 0.05461 1.54083 D7 -0.05978 -0.00074 0.00000 0.02636 0.02680 -0.03298 D8 2.53688 0.00137 0.00000 0.05334 0.05390 2.59078 D9 3.04843 0.00069 0.00000 0.04595 0.04585 3.09429 D10 -0.63808 0.00280 0.00000 0.07292 0.07294 -0.56514 D11 1.62047 -0.00072 0.00000 0.00530 0.00420 1.62467 D12 -2.06605 0.00139 0.00000 0.03228 0.03129 -2.03476 D13 1.80980 -0.00271 0.00000 -0.02147 -0.02138 1.78842 D14 -2.45996 -0.00028 0.00000 -0.02156 -0.02169 -2.48165 D15 -0.10775 0.00134 0.00000 -0.02096 -0.02098 -0.12873 D16 -2.74552 0.00008 0.00000 0.00992 0.01039 -2.73513 D17 0.01373 0.00000 0.00000 -0.02389 -0.02344 -0.00971 D18 0.39734 -0.00101 0.00000 0.00930 0.00929 0.40663 D19 -3.12659 -0.00109 0.00000 -0.02451 -0.02454 3.13206 D20 2.07122 0.00007 0.00000 0.00982 0.00904 2.08026 D21 -1.45271 -0.00001 0.00000 -0.02400 -0.02479 -1.47750 D22 -1.99934 -0.00157 0.00000 0.05826 0.05789 -1.94145 D23 2.25386 -0.00035 0.00000 0.05685 0.05656 2.31042 D24 -0.10987 0.00122 0.00000 0.05672 0.05648 -0.05339 D25 0.02702 0.00053 0.00000 -0.00127 -0.00183 0.02518 D26 -2.53362 -0.00171 0.00000 -0.03312 -0.03353 -2.56715 D27 2.75044 0.00066 0.00000 -0.03449 -0.03471 2.71573 D28 0.18980 -0.00157 0.00000 -0.06635 -0.06640 0.12340 D29 2.79889 0.00312 0.00000 0.00736 0.00780 2.80669 D30 -1.42488 0.00410 0.00000 0.00483 0.00581 -1.41907 D31 0.76524 0.00465 0.00000 0.01987 0.01920 0.78444 D32 2.31081 -0.00070 0.00000 -0.14726 -0.14652 2.16429 D33 0.32521 -0.00126 0.00000 -0.16584 -0.16567 0.15955 D34 -1.81970 -0.00024 0.00000 -0.13449 -0.13395 -1.95364 D35 0.28184 -0.00095 0.00000 -0.14478 -0.14382 0.13802 D36 -1.70375 -0.00150 0.00000 -0.16335 -0.16297 -1.86672 D37 2.43452 -0.00049 0.00000 -0.13201 -0.13125 2.30327 D38 -1.90791 -0.00128 0.00000 -0.13990 -0.13947 -2.04738 D39 2.38968 -0.00183 0.00000 -0.15848 -0.15862 2.23106 D40 0.24477 -0.00082 0.00000 -0.12713 -0.12690 0.11787 D41 -1.26091 -0.00105 0.00000 0.02647 0.02634 -1.23457 D42 1.37370 0.00162 0.00000 0.08458 0.08469 1.45839 D43 0.78843 -0.00249 0.00000 0.00409 0.00375 0.79218 D44 -2.86015 0.00018 0.00000 0.06220 0.06210 -2.79804 D45 2.91610 -0.00123 0.00000 0.02904 0.02921 2.94531 D46 -0.73247 0.00144 0.00000 0.08715 0.08756 -0.64492 D47 1.57654 -0.00231 0.00000 -0.04016 -0.03931 1.53724 D48 -2.65628 -0.00205 0.00000 -0.04140 -0.03976 -2.69604 D49 -0.60261 -0.00286 0.00000 -0.05449 -0.05244 -0.65504 D50 -3.11521 0.00099 0.00000 0.08858 0.08814 -3.02707 D51 0.34902 0.00009 0.00000 0.11310 0.11256 0.46159 D52 -0.99053 0.00079 0.00000 0.11059 0.11134 -0.87919 D53 2.47371 -0.00011 0.00000 0.13511 0.13576 2.60947 D54 1.01319 0.00122 0.00000 0.11744 0.11796 1.13115 D55 -1.80575 0.00031 0.00000 0.14196 0.14238 -1.66338 D56 -0.50547 0.00010 0.00000 -0.04828 -0.04757 -0.55304 D57 2.80744 0.00018 0.00000 -0.04753 -0.04723 2.76022 D58 2.97024 -0.00058 0.00000 -0.02136 -0.02066 2.94958 D59 -0.00003 -0.00050 0.00000 -0.02061 -0.02032 -0.02035 D60 -2.70347 -0.00083 0.00000 -0.00832 -0.00855 -2.71202 D61 0.62178 -0.00102 0.00000 -0.01898 -0.01952 0.60226 D62 -0.09228 0.00198 0.00000 0.05228 0.05235 -0.03993 D63 -3.05022 0.00179 0.00000 0.04163 0.04138 -3.00883 D64 0.00452 0.00043 0.00000 0.00179 0.00184 0.00636 D65 2.97578 0.00034 0.00000 0.00119 0.00164 2.97742 D66 -2.95512 0.00030 0.00000 -0.00859 -0.00886 -2.96398 D67 0.01614 0.00021 0.00000 -0.00919 -0.00906 0.00708 Item Value Threshold Converged? Maximum Force 0.015916 0.000450 NO RMS Force 0.002460 0.000300 NO Maximum Displacement 0.237901 0.001800 NO RMS Displacement 0.045416 0.001200 NO Predicted change in Energy=-3.646075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.820077 0.728397 -3.522380 2 6 0 -10.139722 0.234871 -3.598998 3 8 0 -10.253094 -0.978804 -3.532676 4 6 0 -8.875872 2.135844 -3.563242 5 8 0 -7.811046 2.726650 -3.494474 6 6 0 -10.323004 2.545872 -3.687924 7 1 0 -10.591043 3.517418 -4.106937 8 6 0 -11.085741 1.365896 -3.730554 9 1 0 -12.015243 1.241494 -4.293239 10 6 0 -11.045767 1.045696 -0.904008 11 1 0 -11.511576 0.887852 0.110082 12 1 0 -10.421797 0.133677 -1.119013 13 6 0 -10.127933 2.258558 -0.857817 14 1 0 -9.098102 1.951998 -1.191768 15 1 0 -10.008276 2.598237 0.208694 16 6 0 -10.623979 3.407983 -1.660262 17 1 0 -9.939607 4.267514 -1.748299 18 6 0 -12.173705 1.185769 -1.863838 19 1 0 -12.737865 0.270340 -2.064803 20 6 0 -12.782594 2.428548 -2.015194 21 1 0 -13.819136 2.511966 -2.371935 22 6 0 -11.981192 3.570749 -1.905612 23 1 0 -12.389350 4.557319 -2.170306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410994 0.000000 3 O 2.228941 1.220762 0.000000 4 C 1.409145 2.283044 3.405687 0.000000 5 O 2.238736 3.412128 4.437955 1.219686 0.000000 6 C 2.364194 2.319963 3.528786 1.509258 2.525873 7 H 3.355096 3.352135 4.545327 2.268516 2.954456 8 C 2.362832 1.480363 2.496012 2.346131 3.554013 9 H 3.326648 2.238937 2.934851 3.344908 4.529789 10 C 3.451122 2.956573 3.411279 3.601165 4.472084 11 H 4.523757 4.008197 4.282274 4.690174 5.483423 12 H 2.948792 2.498026 2.663052 3.517501 4.379765 13 C 3.339427 3.407274 4.201315 2.983628 3.541050 14 H 2.646932 3.135005 3.924724 2.388948 2.749374 15 H 4.339243 4.483447 5.181989 3.965305 4.307872 16 C 3.728502 3.749912 4.784077 2.880200 3.426535 17 H 4.114129 4.441547 5.550327 2.994924 3.155021 18 C 3.769188 2.837618 3.340530 3.829663 4.905719 19 H 4.205164 3.017508 3.144694 4.543172 5.687790 20 C 4.567676 3.782251 4.506792 4.212435 5.195519 21 H 5.430951 4.497658 5.123422 5.098680 6.115826 22 C 4.548137 4.169730 5.131480 3.801276 4.541707 23 H 5.406336 5.077947 6.088375 4.488691 5.105452 6 7 8 9 10 6 C 0.000000 7 H 1.091475 0.000000 8 C 1.405677 2.239517 0.000000 9 H 2.220694 2.691261 1.093648 0.000000 10 C 3.243933 4.071233 2.844905 3.530596 0.000000 11 H 4.311216 5.054231 3.893629 4.446120 1.127064 12 H 3.525301 4.517305 2.962994 3.720489 1.125763 13 C 2.851334 3.515108 3.157033 4.049504 1.521705 14 H 2.843214 3.630100 3.277142 4.316671 2.167391 15 H 3.909658 4.450751 4.265826 5.112345 2.173678 16 C 2.223788 2.449343 2.944393 3.682643 2.515993 17 H 2.621676 2.559333 3.696260 4.465622 3.509491 18 C 2.932962 3.601792 2.168119 2.435201 1.487662 19 H 3.693794 4.395756 2.589301 2.535990 2.193586 20 C 2.976806 3.219305 2.636475 2.680935 2.482656 21 H 3.735761 3.800230 3.260486 2.925668 3.463572 22 C 2.641324 2.604072 2.998936 3.335768 2.872999 23 H 3.258661 2.840043 3.784039 3.954933 3.967395 11 12 13 14 15 11 H 0.000000 12 H 1.807504 0.000000 13 C 2.174887 2.160948 0.000000 14 H 2.941441 2.250278 1.125191 0.000000 15 H 2.279266 2.829816 1.125676 1.790904 0.000000 16 C 3.205153 3.324892 1.486996 2.160481 2.127857 17 H 4.164947 4.209170 2.205522 2.525762 2.573135 18 C 2.103219 2.175050 2.519551 3.240080 3.313539 19 H 2.572009 2.505467 3.495936 4.103417 4.247181 20 C 2.916510 3.412174 2.900973 3.805340 3.559678 21 H 3.758056 4.332202 3.997717 4.898420 4.603231 22 C 3.388436 3.855374 2.500857 3.382623 3.050978 23 H 4.408588 4.954300 3.481514 4.310168 3.894503 16 17 18 19 20 16 C 0.000000 17 H 1.102229 0.000000 18 C 2.716861 3.808109 0.000000 19 H 3.804861 4.889562 1.093925 0.000000 20 C 2.396850 3.396411 1.392176 2.159241 0.000000 21 H 3.393870 4.303674 2.173569 2.507660 1.099382 22 C 1.388782 2.162937 2.393102 3.389777 1.399599 23 H 2.167407 2.502662 3.392312 4.302416 2.170338 21 22 23 21 H 0.000000 22 C 2.171754 0.000000 23 H 2.503680 1.099990 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 8 0 -2.103255 0.099551 0.249002 2 6 0 -1.355551 1.185352 -0.253868 3 8 0 -1.722804 2.291357 0.109639 4 6 0 -1.518314 -1.091697 -0.224771 5 8 0 -2.040672 -2.135152 0.130166 6 6 0 -0.338132 -0.724259 -1.090807 7 1 0 0.030303 -1.416036 -1.850426 8 6 0 -0.264186 0.679235 -1.116564 9 1 0 0.082732 1.272165 -1.967532 10 6 0 1.073824 0.816372 1.390309 11 1 0 1.895502 1.140974 2.090132 12 1 0 0.127593 1.307076 1.752523 13 6 0 0.899038 -0.692719 1.477951 14 1 0 -0.170519 -0.923336 1.740472 15 1 0 1.510552 -1.092225 2.334451 16 6 0 1.306291 -1.409306 0.240290 17 1 0 1.093132 -2.490433 0.215065 18 6 0 1.464952 1.295307 0.037246 19 1 0 1.412826 2.377638 -0.112802 20 6 0 2.338706 0.525908 -0.726124 21 1 0 2.958064 0.982888 -1.511112 22 6 0 2.256144 -0.866861 -0.615425 23 1 0 2.817037 -1.508766 -1.310648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189287 0.8728023 0.6715424 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 469.8403691804 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000784 0.000642 -0.002503 Ang= 0.31 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) = -0.492014065665E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000161174 0.001978166 0.000855545 2 6 0.004486679 -0.006559217 0.002180391 3 8 -0.000125412 -0.000558272 -0.001071786 4 6 -0.016159769 0.001341100 -0.000104711 5 8 -0.001807491 -0.000369898 -0.000526165 6 6 0.013421168 -0.004079342 -0.000342364 7 1 0.000554340 -0.000740402 0.000174767 8 6 0.002859182 0.008380204 -0.007800255 9 1 -0.001885584 -0.000578493 0.002951036 10 6 0.003605597 -0.000342640 0.001565497 11 1 0.001126184 -0.000301898 0.000268414 12 1 -0.003408125 -0.000335786 -0.001363185 13 6 0.000732384 -0.001277801 0.000330250 14 1 0.000348749 0.001829699 -0.000642612 15 1 -0.001382597 0.000818100 -0.000061448 16 6 -0.001635019 0.002475538 0.002067718 17 1 0.000643578 -0.000596435 -0.000511194 18 6 -0.003285987 0.005409728 0.006502421 19 1 -0.001565643 -0.005235293 -0.003747004 20 6 0.000325463 -0.003168938 -0.001148846 21 1 0.000017190 -0.000148016 0.000042064 22 6 0.002912243 0.002030884 0.000291036 23 1 0.000061699 0.000029012 0.000090432 ------------------------------------------------------------------- Cartesian Forces: Max 0.016159769 RMS 0.003599878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014972234 RMS 0.002075392 Search for a saddle point. Step number 15 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40076 0.00247 0.00612 0.00729 0.00815 Eigenvalues --- 0.01197 0.01317 0.01534 0.01613 0.02089 Eigenvalues --- 0.02383 0.02628 0.02649 0.03042 0.03110 Eigenvalues --- 0.03516 0.03563 0.03852 0.04131 0.04706 Eigenvalues --- 0.05298 0.06059 0.06767 0.07208 0.07461 Eigenvalues --- 0.07698 0.08789 0.08946 0.09609 0.10326 Eigenvalues --- 0.10697 0.10730 0.11237 0.11953 0.16462 Eigenvalues --- 0.18189 0.19071 0.19938 0.21434 0.21933 Eigenvalues --- 0.24482 0.28998 0.29169 0.32629 0.35429 Eigenvalues --- 0.38264 0.39598 0.39797 0.40316 0.40734 Eigenvalues --- 0.41292 0.42449 0.42926 0.43284 0.46072 Eigenvalues --- 0.48504 0.57646 0.62621 0.70057 0.73086 Eigenvalues --- 0.89617 1.00632 1.09695 Eigenvectors required to have negative eigenvalues: A33 A26 R10 D31 R8 1 -0.39788 -0.34957 0.31643 -0.16951 -0.16815 R20 R22 A7 R5 D49 1 0.16497 0.15748 -0.15557 -0.15496 0.14682 RFO step: Lambda0=4.190821033D-04 Lambda=-2.78879936D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02686089 RMS(Int)= 0.00061056 Iteration 2 RMS(Cart)= 0.00077749 RMS(Int)= 0.00026207 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00026207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66639 -0.00151 0.00000 -0.00569 -0.00564 2.66075 R2 2.66290 0.00015 0.00000 -0.00226 -0.00229 2.66061 R3 2.30691 0.00051 0.00000 -0.00204 -0.00204 2.30486 R4 2.79748 0.00455 0.00000 0.04134 0.04133 2.83881 R5 4.72058 0.00201 0.00000 -0.05356 -0.05399 4.66660 R6 2.30487 -0.00179 0.00000 0.00142 0.00142 2.30629 R7 2.85209 -0.01497 0.00000 -0.03905 -0.03905 2.81304 R8 4.51446 0.00172 0.00000 -0.01570 -0.01528 4.49918 R9 2.06259 -0.00086 0.00000 0.00060 0.00060 2.06319 R10 2.65634 -0.00249 0.00000 0.00841 0.00840 2.66474 R11 2.06669 0.00015 0.00000 -0.00167 -0.00167 2.06502 R12 2.12984 -0.00018 0.00000 -0.00193 -0.00193 2.12791 R13 2.12738 -0.00028 0.00000 -0.00499 -0.00505 2.12233 R14 2.87561 0.00072 0.00000 -0.00162 -0.00171 2.87390 R15 2.81127 0.00116 0.00000 0.00304 0.00321 2.81449 R16 2.12630 0.00067 0.00000 -0.00598 -0.00589 2.12041 R17 2.12722 0.00004 0.00000 -0.00059 -0.00059 2.12663 R18 2.81001 -0.00024 0.00000 0.00576 0.00553 2.81554 R19 2.08291 -0.00002 0.00000 -0.00082 -0.00082 2.08209 R20 2.62442 -0.00159 0.00000 0.00868 0.00858 2.63300 R21 2.06722 0.00588 0.00000 0.01511 0.01511 2.08232 R22 2.63083 -0.00123 0.00000 0.00381 0.00399 2.63482 R23 2.07753 -0.00004 0.00000 -0.00036 -0.00036 2.07717 R24 2.64486 0.00306 0.00000 -0.00353 -0.00344 2.64141 R25 2.07868 -0.00002 0.00000 -0.00076 -0.00076 2.07792 A1 1.88677 -0.00068 0.00000 -0.00056 -0.00045 1.88633 A2 2.01712 0.00206 0.00000 0.01704 0.01699 2.03410 A3 1.91268 -0.00403 0.00000 -0.01407 -0.01406 1.89862 A4 1.63671 -0.00107 0.00000 -0.01071 -0.01117 1.62554 A5 2.35331 0.00198 0.00000 -0.00278 -0.00285 2.35046 A6 1.46591 -0.00083 0.00000 0.03766 0.03788 1.50379 A7 1.61783 0.00280 0.00000 -0.01760 -0.01759 1.60024 A8 2.03488 -0.00126 0.00000 -0.00721 -0.00712 2.02776 A9 1.88779 0.00335 0.00000 0.02073 0.02066 1.90845 A10 1.46865 -0.00093 0.00000 0.02903 0.02908 1.49774 A11 2.36052 -0.00209 0.00000 -0.01352 -0.01358 2.34693 A12 1.63336 -0.00154 0.00000 -0.02176 -0.02179 1.61157 A13 1.58452 0.00354 0.00000 0.00968 0.00924 1.59376 A14 2.10482 -0.00072 0.00000 -0.00815 -0.00811 2.09672 A15 1.86997 0.00133 0.00000 -0.00305 -0.00297 1.86699 A16 2.21718 -0.00046 0.00000 0.00060 0.00028 2.21746 A17 1.86701 0.00000 0.00000 -0.00246 -0.00275 1.86425 A18 2.09664 0.00000 0.00000 -0.01700 -0.01796 2.07868 A19 2.18006 0.00086 0.00000 0.04453 0.04472 2.22478 A20 1.86237 -0.00056 0.00000 -0.00064 -0.00076 1.86160 A21 1.91091 0.00067 0.00000 -0.00569 -0.00543 1.90548 A22 1.85495 -0.00041 0.00000 0.01704 0.01706 1.87201 A23 1.89357 0.00046 0.00000 0.02716 0.02692 1.92049 A24 1.95336 0.00031 0.00000 -0.03037 -0.02990 1.92346 A25 1.98434 -0.00048 0.00000 -0.00750 -0.00778 1.97655 A26 1.79197 0.00771 0.00000 0.04053 0.04059 1.83256 A27 1.90274 -0.00122 0.00000 0.02490 0.02494 1.92768 A28 1.91069 0.00063 0.00000 -0.00102 -0.00106 1.90963 A29 1.98069 0.00097 0.00000 0.00565 0.00545 1.98614 A30 1.84016 0.00052 0.00000 0.01185 0.01168 1.85184 A31 1.93452 0.00064 0.00000 -0.03593 -0.03594 1.89857 A32 1.88966 -0.00155 0.00000 -0.00504 -0.00493 1.88473 A33 1.93778 0.00686 0.00000 -0.01261 -0.01307 1.92470 A34 2.02501 -0.00038 0.00000 -0.00180 -0.00160 2.02341 A35 2.10823 -0.00023 0.00000 -0.01361 -0.01413 2.09410 A36 2.09587 0.00074 0.00000 0.00778 0.00781 2.10368 A37 2.01612 0.00050 0.00000 0.00821 0.00759 2.02372 A38 2.07808 -0.00023 0.00000 0.00337 0.00290 2.08098 A39 2.09612 0.00040 0.00000 0.01278 0.01221 2.10833 A40 2.11225 -0.00034 0.00000 -0.00237 -0.00242 2.10983 A41 2.05960 0.00048 0.00000 -0.00100 -0.00086 2.05874 A42 2.09827 -0.00014 0.00000 0.00286 0.00278 2.10105 A43 2.06890 -0.00023 0.00000 -0.00439 -0.00454 2.06437 A44 2.10627 0.00000 0.00000 -0.00072 -0.00069 2.10558 A45 2.09513 0.00020 0.00000 0.00621 0.00631 2.10145 D1 -3.10350 0.00017 0.00000 -0.02821 -0.02834 -3.13184 D2 0.02683 0.00102 0.00000 -0.01502 -0.01488 0.01195 D3 -1.61753 -0.00120 0.00000 0.00891 0.00889 -1.60864 D4 3.13060 -0.00002 0.00000 0.01545 0.01554 -3.13704 D5 -0.01085 -0.00102 0.00000 0.00715 0.00715 -0.00371 D6 1.54083 0.00205 0.00000 0.02472 0.02496 1.56579 D7 -0.03298 -0.00069 0.00000 0.01698 0.01697 -0.01601 D8 2.59078 0.00104 0.00000 0.07415 0.07359 2.66437 D9 3.09429 0.00038 0.00000 0.03392 0.03407 3.12835 D10 -0.56514 0.00211 0.00000 0.09109 0.09069 -0.47445 D11 1.62467 -0.00113 0.00000 -0.00188 -0.00199 1.62268 D12 -2.03476 0.00060 0.00000 0.05529 0.05463 -1.98013 D13 1.78842 -0.00191 0.00000 -0.02974 -0.02959 1.75883 D14 -2.48165 0.00024 0.00000 -0.01082 -0.01083 -2.49248 D15 -0.12873 0.00198 0.00000 -0.01327 -0.01342 -0.14215 D16 -2.73513 0.00025 0.00000 0.02536 0.02526 -2.70988 D17 -0.00971 0.00051 0.00000 0.00306 0.00326 -0.00645 D18 0.40663 -0.00102 0.00000 0.01481 0.01470 0.42133 D19 3.13206 -0.00075 0.00000 -0.00748 -0.00730 3.12476 D20 2.08026 0.00013 0.00000 -0.00797 -0.00837 2.07189 D21 -1.47750 0.00039 0.00000 -0.03026 -0.03037 -1.50787 D22 -1.94145 -0.00179 0.00000 0.04230 0.04218 -1.89926 D23 2.31042 -0.00063 0.00000 0.04718 0.04734 2.35776 D24 -0.05339 0.00123 0.00000 0.06158 0.06183 0.00844 D25 0.02518 0.00014 0.00000 -0.01182 -0.01194 0.01324 D26 -2.56715 -0.00135 0.00000 -0.04819 -0.04916 -2.61631 D27 2.71573 0.00040 0.00000 -0.03880 -0.03863 2.67710 D28 0.12340 -0.00110 0.00000 -0.07517 -0.07585 0.04755 D29 2.80669 0.00235 0.00000 0.01304 0.01354 2.82023 D30 -1.41907 0.00308 0.00000 0.02004 0.02086 -1.39821 D31 0.78444 0.00301 0.00000 0.00902 0.00923 0.79367 D32 2.16429 -0.00041 0.00000 -0.03688 -0.03657 2.12772 D33 0.15955 -0.00070 0.00000 -0.06413 -0.06408 0.09547 D34 -1.95364 0.00019 0.00000 -0.06074 -0.06066 -2.01430 D35 0.13802 -0.00036 0.00000 -0.04816 -0.04781 0.09021 D36 -1.86672 -0.00065 0.00000 -0.07541 -0.07532 -1.94204 D37 2.30327 0.00024 0.00000 -0.07203 -0.07190 2.23137 D38 -2.04738 -0.00077 0.00000 -0.02406 -0.02374 -2.07112 D39 2.23106 -0.00106 0.00000 -0.05131 -0.05125 2.17981 D40 0.11787 -0.00017 0.00000 -0.04792 -0.04783 0.07004 D41 -1.23457 -0.00073 0.00000 -0.04435 -0.04426 -1.27883 D42 1.45839 0.00091 0.00000 0.01421 0.01428 1.47266 D43 0.79218 -0.00149 0.00000 -0.05091 -0.05098 0.74120 D44 -2.79804 0.00016 0.00000 0.00765 0.00755 -2.79049 D45 2.94531 -0.00100 0.00000 -0.04439 -0.04441 2.90090 D46 -0.64492 0.00064 0.00000 0.01417 0.01413 -0.63079 D47 1.53724 -0.00231 0.00000 -0.03530 -0.03553 1.50170 D48 -2.69604 -0.00189 0.00000 -0.01798 -0.01757 -2.71361 D49 -0.65504 -0.00311 0.00000 -0.03529 -0.03479 -0.68983 D50 -3.02707 0.00060 0.00000 0.03373 0.03388 -2.99319 D51 0.46159 0.00002 0.00000 0.05563 0.05564 0.51723 D52 -0.87919 0.00019 0.00000 0.04313 0.04305 -0.83614 D53 2.60947 -0.00038 0.00000 0.06503 0.06481 2.67428 D54 1.13115 0.00027 0.00000 0.03492 0.03520 1.16635 D55 -1.66338 -0.00030 0.00000 0.05682 0.05696 -1.60642 D56 -0.55304 0.00005 0.00000 -0.02654 -0.02632 -0.57936 D57 2.76022 0.00024 0.00000 -0.03444 -0.03427 2.72595 D58 2.94958 -0.00031 0.00000 -0.00165 -0.00144 2.94814 D59 -0.02035 -0.00013 0.00000 -0.00955 -0.00938 -0.02973 D60 -2.71202 -0.00058 0.00000 0.01480 0.01483 -2.69719 D61 0.60226 -0.00054 0.00000 0.01786 0.01778 0.62004 D62 -0.03993 0.00116 0.00000 0.07476 0.07491 0.03499 D63 -3.00883 0.00119 0.00000 0.07781 0.07786 -2.93098 D64 0.00636 0.00029 0.00000 -0.00757 -0.00742 -0.00106 D65 2.97742 0.00009 0.00000 -0.00042 -0.00020 2.97722 D66 -2.96398 0.00035 0.00000 -0.00401 -0.00396 -2.96794 D67 0.00708 0.00014 0.00000 0.00314 0.00326 0.01034 Item Value Threshold Converged? Maximum Force 0.014972 0.000450 NO RMS Force 0.002075 0.000300 NO Maximum Displacement 0.096487 0.001800 NO RMS Displacement 0.026834 0.001200 NO Predicted change in Energy=-1.361539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.825273 0.722835 -3.507105 2 6 0 -10.136639 0.219991 -3.606881 3 8 0 -10.258391 -0.993376 -3.583735 4 6 0 -8.892856 2.128787 -3.538914 5 8 0 -7.828126 2.720857 -3.466332 6 6 0 -10.314162 2.551325 -3.670301 7 1 0 -10.559389 3.521830 -4.106185 8 6 0 -11.089905 1.375020 -3.724791 9 1 0 -12.040245 1.228877 -4.244049 10 6 0 -11.037420 1.042924 -0.903856 11 1 0 -11.478313 0.865443 0.116971 12 1 0 -10.433745 0.130332 -1.157002 13 6 0 -10.135667 2.266469 -0.852701 14 1 0 -9.093248 1.998711 -1.170066 15 1 0 -10.055292 2.627727 0.210067 16 6 0 -10.615105 3.402047 -1.689639 17 1 0 -9.919564 4.249988 -1.795335 18 6 0 -12.173041 1.189005 -1.856342 19 1 0 -12.713388 0.262286 -2.108217 20 6 0 -12.784384 2.433713 -2.001226 21 1 0 -13.827571 2.514156 -2.338145 22 6 0 -11.979298 3.573136 -1.915599 23 1 0 -12.384704 4.561763 -2.175122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408008 0.000000 3 O 2.237203 1.219680 0.000000 4 C 1.407934 2.279279 3.408019 0.000000 5 O 2.233396 3.406364 4.440214 1.220436 0.000000 6 C 2.363641 2.338942 3.546196 1.488594 2.500144 7 H 3.346704 3.366030 4.555286 2.244927 2.917322 8 C 2.366704 1.502235 2.514082 2.330180 3.537976 9 H 3.336946 2.246675 2.923940 3.348598 4.535724 10 C 3.431174 2.965631 3.454729 3.566761 4.436362 11 H 4.493650 4.010458 4.317250 4.652539 5.441184 12 H 2.908819 2.469458 2.680019 3.470110 4.339709 13 C 3.338533 3.431265 4.254433 2.962984 3.516003 14 H 2.676083 3.192268 4.016957 2.380865 2.719350 15 H 4.354185 4.513635 5.248482 3.956647 4.299401 16 C 3.699306 3.745695 4.799436 2.829691 3.374598 17 H 4.070435 4.423765 5.550319 2.931500 3.082950 18 C 3.761633 2.854875 3.378248 3.804451 4.880258 19 H 4.157695 2.981177 3.127435 4.486333 5.635142 20 C 4.568297 3.806474 4.542016 4.195409 5.176241 21 H 5.440430 4.527235 5.156870 5.093306 6.108098 22 C 4.539271 4.183229 5.157250 3.774576 4.512580 23 H 5.401953 5.094577 6.112688 4.469038 5.081196 6 7 8 9 10 6 C 0.000000 7 H 1.091793 0.000000 8 C 1.410120 2.244037 0.000000 9 H 2.248870 2.733052 1.092764 0.000000 10 C 3.232892 4.077793 2.840901 3.492438 0.000000 11 H 4.305911 5.073052 3.894826 4.412068 1.126044 12 H 3.491730 4.496190 2.928026 3.649316 1.123090 13 C 2.837583 3.512924 3.155021 4.025576 1.520802 14 H 2.836756 3.618046 3.301856 4.327448 2.182706 15 H 3.889743 4.436616 4.257089 5.073063 2.171866 16 C 2.176538 2.420155 2.911378 3.643996 2.522155 17 H 2.560598 2.505917 3.654852 4.429515 3.511353 18 C 2.932881 3.620461 2.167692 2.391729 1.489363 19 H 3.665527 4.388190 2.546996 2.439097 2.206524 20 C 2.983561 3.250454 2.638706 2.652476 2.488051 21 H 3.757667 3.849985 3.273413 2.911863 3.465061 22 C 2.625977 2.611023 2.982602 3.304685 2.883181 23 H 3.250318 2.853461 3.772706 3.937923 3.976622 11 12 13 14 15 11 H 0.000000 12 H 1.804028 0.000000 13 C 2.169293 2.178194 0.000000 14 H 2.937566 2.299553 1.122075 0.000000 15 H 2.267002 2.872122 1.125363 1.796095 0.000000 16 C 3.231613 3.319746 1.489921 2.134328 2.126462 17 H 4.188288 4.200407 2.206719 2.478308 2.582981 18 C 2.116909 2.152909 2.513785 3.257564 3.290110 19 H 2.615468 2.473661 3.498245 4.123192 4.246790 20 C 2.941437 3.397615 2.891848 3.808483 3.517868 21 H 3.776885 4.312281 3.987236 4.903458 4.553720 22 C 3.422561 3.849299 2.497220 3.371041 3.018949 23 H 4.442749 4.947766 3.474959 4.291044 3.854319 16 17 18 19 20 16 C 0.000000 17 H 1.101796 0.000000 18 C 2.711551 3.801513 0.000000 19 H 3.799487 4.879049 1.101919 0.000000 20 C 2.395940 3.398300 1.394285 2.175220 0.000000 21 H 3.395415 4.310484 2.173851 2.522932 1.099192 22 C 1.393324 2.171428 2.392724 3.396721 1.397777 23 H 2.170741 2.513634 3.394395 4.312541 2.172229 21 22 23 21 H 0.000000 22 C 2.171657 0.000000 23 H 2.510207 1.099586 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 8 0 -2.096881 0.054699 0.258736 2 6 0 -1.395145 1.166208 -0.245846 3 8 0 -1.803918 2.266001 0.087286 4 6 0 -1.472131 -1.111652 -0.222505 5 8 0 -1.968983 -2.170987 0.124499 6 6 0 -0.316612 -0.733586 -1.081431 7 1 0 0.041924 -1.419944 -1.851091 8 6 0 -0.269020 0.675430 -1.110537 9 1 0 0.094897 1.311700 -1.921004 10 6 0 1.045190 0.822237 1.403825 11 1 0 1.835485 1.161979 2.130450 12 1 0 0.082342 1.300763 1.728273 13 6 0 0.922876 -0.692158 1.470789 14 1 0 -0.125790 -0.989334 1.737322 15 1 0 1.578068 -1.084155 2.297532 16 6 0 1.311243 -1.383040 0.209156 17 1 0 1.099767 -2.463517 0.166716 18 6 0 1.439383 1.321206 0.057035 19 1 0 1.314151 2.402837 -0.112128 20 6 0 2.337061 0.578120 -0.708490 21 1 0 2.961241 1.061444 -1.473357 22 6 0 2.268801 -0.815727 -0.629050 23 1 0 2.846300 -1.441711 -1.324555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200946 0.8762628 0.6723345 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 470.1986482029 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.002840 0.000652 -0.011211 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499148531003E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 8 -0.000053251 -0.001597566 0.001078202 2 6 -0.005201268 0.008776197 -0.000672150 3 8 0.000283182 -0.000023621 -0.000172007 4 6 -0.000741324 0.001576145 -0.001236984 5 8 0.000656052 -0.000063859 0.000245838 6 6 -0.000990752 -0.005041398 0.000387253 7 1 -0.000713727 -0.000503825 -0.001053916 8 6 0.006381881 -0.006090451 -0.000498436 9 1 0.000553497 0.001916868 -0.000697161 10 6 0.000533493 0.000385345 -0.000937546 11 1 0.000122522 -0.000331225 -0.000005666 12 1 0.000296934 -0.000321261 -0.000103325 13 6 0.001271106 0.001834662 -0.000980957 14 1 0.001859787 -0.002139500 0.000991924 15 1 -0.000846316 0.000303685 0.000029324 16 6 -0.002408033 0.000410093 0.001310941 17 1 0.000186120 0.000220946 0.000229562 18 6 -0.000908143 0.000426015 0.001318354 19 1 -0.000561702 0.000075291 0.000550764 20 6 0.000666508 -0.000406291 -0.001038842 21 1 -0.000077776 0.000011376 -0.000095419 22 6 -0.000147867 0.000692388 0.001521917 23 1 -0.000160925 -0.000110015 -0.000171668 ------------------------------------------------------------------- Cartesian Forces: Max 0.008776197 RMS 0.001932046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008397496 RMS 0.001356902 Search for a saddle point. Step number 16 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 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39650 -0.00240 0.00166 0.00650 0.00795 Eigenvalues --- 0.01134 0.01288 0.01522 0.01835 0.02094 Eigenvalues --- 0.02370 0.02630 0.02708 0.03028 0.03127 Eigenvalues --- 0.03531 0.03726 0.03942 0.04210 0.04666 Eigenvalues --- 0.05459 0.06041 0.06803 0.07103 0.07544 Eigenvalues --- 0.07720 0.08765 0.08975 0.09702 0.10377 Eigenvalues --- 0.10746 0.10778 0.11251 0.12176 0.16763 Eigenvalues --- 0.18267 0.19284 0.19969 0.21421 0.22207 Eigenvalues --- 0.24535 0.29005 0.29171 0.33069 0.35536 Eigenvalues --- 0.38282 0.39658 0.39811 0.40335 0.40825 Eigenvalues --- 0.41328 0.42450 0.42951 0.43334 0.46163 Eigenvalues --- 0.48695 0.57695 0.62747 0.70143 0.73082 Eigenvalues --- 0.89619 1.00640 1.09701 Eigenvectors required to have negative eigenvalues: A33 A26 R10 D31 R5 1 -0.39589 -0.35075 0.31328 -0.17927 -0.16525 R20 D26 R22 D49 D10 1 0.16374 0.16112 0.15926 0.15420 -0.14937 RFO step: Lambda0=2.554740856D-04 Lambda=-3.07863817D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.07149324 RMS(Int)= 0.00246750 Iteration 2 RMS(Cart)= 0.00310093 RMS(Int)= 0.00071291 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00071288 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66075 -0.00020 0.00000 0.00496 0.00499 2.66574 R2 2.66061 -0.00014 0.00000 0.00213 0.00289 2.66350 R3 2.30486 -0.00001 0.00000 0.00293 0.00293 2.30779 R4 2.83881 -0.00840 0.00000 -0.06203 -0.06229 2.77652 R5 4.66660 0.00091 0.00000 -0.07162 -0.07186 4.59474 R6 2.30629 0.00056 0.00000 0.00170 0.00170 2.30799 R7 2.81304 -0.00112 0.00000 -0.00016 0.00020 2.81324 R8 4.49918 0.00166 0.00000 -0.14954 -0.14928 4.34990 R9 2.06319 0.00013 0.00000 0.00364 0.00364 2.06683 R10 2.66474 -0.00362 0.00000 -0.00229 -0.00206 2.66268 R11 2.06502 -0.00041 0.00000 -0.00221 -0.00221 2.06281 R12 2.12791 0.00000 0.00000 0.00050 0.00050 2.12842 R13 2.12233 0.00080 0.00000 -0.00482 -0.00537 2.11696 R14 2.87390 0.00033 0.00000 0.00153 0.00077 2.87467 R15 2.81449 0.00002 0.00000 0.00117 0.00113 2.81562 R16 2.12041 0.00265 0.00000 0.01387 0.01393 2.13434 R17 2.12663 0.00006 0.00000 0.00169 0.00169 2.12831 R18 2.81554 0.00047 0.00000 0.00029 0.00027 2.81581 R19 2.08209 0.00027 0.00000 0.00346 0.00346 2.08555 R20 2.63300 -0.00023 0.00000 0.00526 0.00533 2.63833 R21 2.08232 0.00009 0.00000 -0.00826 -0.00826 2.07406 R22 2.63482 -0.00033 0.00000 -0.00074 -0.00074 2.63407 R23 2.07717 0.00010 0.00000 0.00047 0.00047 2.07764 R24 2.64141 -0.00024 0.00000 -0.00419 -0.00411 2.63731 R25 2.07792 0.00000 0.00000 -0.00047 -0.00047 2.07745 A1 1.88633 -0.00099 0.00000 -0.00893 -0.00836 1.87797 A2 2.03410 -0.00106 0.00000 -0.01979 -0.01853 2.01558 A3 1.89862 0.00136 0.00000 0.01745 0.01678 1.91540 A4 1.62554 -0.00171 0.00000 -0.09153 -0.09246 1.53308 A5 2.35046 -0.00030 0.00000 0.00231 0.00163 2.35209 A6 1.50379 -0.00052 0.00000 0.06683 0.06623 1.57002 A7 1.60024 0.00250 0.00000 0.01324 0.01425 1.61449 A8 2.02776 0.00027 0.00000 -0.00495 -0.00343 2.02434 A9 1.90845 -0.00207 0.00000 -0.01292 -0.01427 1.89419 A10 1.49774 -0.00060 0.00000 0.09268 0.09395 1.59168 A11 2.34693 0.00180 0.00000 0.01804 0.01769 2.36462 A12 1.61157 -0.00105 0.00000 -0.13291 -0.13238 1.47919 A13 1.59376 0.00197 0.00000 0.04896 0.04927 1.64303 A14 2.09672 0.00031 0.00000 0.00121 -0.00095 2.09577 A15 1.86699 0.00100 0.00000 0.00546 0.00486 1.87185 A16 2.21746 -0.00135 0.00000 -0.04399 -0.04464 2.17282 A17 1.86425 0.00070 0.00000 -0.00035 -0.00054 1.86372 A18 2.07868 0.00112 0.00000 0.06238 0.06299 2.14167 A19 2.22478 -0.00177 0.00000 -0.04684 -0.04769 2.17709 A20 1.86160 -0.00048 0.00000 -0.00551 -0.00530 1.85630 A21 1.90548 0.00050 0.00000 -0.00762 -0.00698 1.89851 A22 1.87201 -0.00095 0.00000 -0.00011 -0.00031 1.87171 A23 1.92049 -0.00034 0.00000 0.02175 0.02081 1.94130 A24 1.92346 0.00114 0.00000 -0.01083 -0.01025 1.91321 A25 1.97655 0.00008 0.00000 0.00120 0.00090 1.97746 A26 1.83256 0.00506 0.00000 0.01024 0.00913 1.84168 A27 1.92768 -0.00144 0.00000 0.00743 0.00680 1.93448 A28 1.90963 0.00074 0.00000 -0.01545 -0.01521 1.89441 A29 1.98614 -0.00060 0.00000 -0.00605 -0.00665 1.97949 A30 1.85184 -0.00018 0.00000 0.01017 0.01060 1.86244 A31 1.89857 0.00284 0.00000 0.02388 0.02427 1.92284 A32 1.88473 -0.00134 0.00000 -0.01935 -0.01984 1.86489 A33 1.92470 0.00489 0.00000 -0.04376 -0.04497 1.87974 A34 2.02341 -0.00046 0.00000 -0.00337 -0.00362 2.01979 A35 2.09410 0.00057 0.00000 -0.00467 -0.00512 2.08899 A36 2.10368 -0.00014 0.00000 -0.00536 -0.00545 2.09823 A37 2.02372 0.00015 0.00000 0.00383 0.00369 2.02741 A38 2.08098 0.00013 0.00000 0.00774 0.00756 2.08855 A39 2.10833 -0.00038 0.00000 -0.00251 -0.00250 2.10584 A40 2.10983 -0.00013 0.00000 0.00057 0.00065 2.11048 A41 2.05874 0.00031 0.00000 -0.00043 -0.00073 2.05801 A42 2.10105 -0.00011 0.00000 0.00234 0.00241 2.10346 A43 2.06437 -0.00042 0.00000 -0.00535 -0.00555 2.05881 A44 2.10558 0.00040 0.00000 0.00356 0.00362 2.10921 A45 2.10145 -0.00004 0.00000 0.00399 0.00401 2.10546 D1 -3.13184 -0.00016 0.00000 -0.01079 -0.01050 3.14085 D2 0.01195 0.00053 0.00000 0.00164 0.00136 0.01332 D3 -1.60864 -0.00163 0.00000 0.01779 0.01826 -1.59038 D4 -3.13704 0.00006 0.00000 -0.05561 -0.05510 3.09104 D5 -0.00371 -0.00048 0.00000 -0.03859 -0.03833 -0.04204 D6 1.56579 0.00155 0.00000 0.04693 0.04619 1.61199 D7 -0.01601 -0.00038 0.00000 0.03762 0.03806 0.02205 D8 2.66437 -0.00082 0.00000 0.04932 0.05059 2.71496 D9 3.12835 0.00050 0.00000 0.05329 0.05317 -3.10167 D10 -0.47445 0.00005 0.00000 0.06499 0.06570 -0.40875 D11 1.62268 -0.00125 0.00000 -0.05373 -0.05424 1.56844 D12 -1.98013 -0.00170 0.00000 -0.04202 -0.04171 -2.02184 D13 1.75883 0.00114 0.00000 0.06830 0.06871 1.82755 D14 -2.49248 0.00014 0.00000 0.05468 0.05279 -2.43969 D15 -0.14215 -0.00031 0.00000 0.05447 0.05545 -0.08670 D16 -2.70988 0.00071 0.00000 0.14932 0.14994 -2.55993 D17 -0.00645 0.00027 0.00000 0.06268 0.06264 0.05619 D18 0.42133 0.00001 0.00000 0.17051 0.17124 0.59257 D19 3.12476 -0.00043 0.00000 0.08387 0.08393 -3.07450 D20 2.07189 0.00065 0.00000 0.03392 0.03421 2.10610 D21 -1.50787 0.00021 0.00000 -0.05272 -0.05309 -1.56096 D22 -1.89926 -0.00038 0.00000 0.10103 0.09699 -1.80227 D23 2.35776 -0.00071 0.00000 0.09693 0.09879 2.45656 D24 0.00844 -0.00259 0.00000 0.08455 0.08602 0.09446 D25 0.01324 0.00007 0.00000 -0.05905 -0.05969 -0.04645 D26 -2.61631 -0.00053 0.00000 -0.11197 -0.11150 -2.72781 D27 2.67710 0.00021 0.00000 -0.13723 -0.13663 2.54047 D28 0.04755 -0.00040 0.00000 -0.19015 -0.18844 -0.14089 D29 2.82023 0.00122 0.00000 -0.02719 -0.02614 2.79409 D30 -1.39821 0.00135 0.00000 -0.02778 -0.02638 -1.42459 D31 0.79367 0.00203 0.00000 -0.01843 -0.01770 0.77597 D32 2.12772 -0.00099 0.00000 -0.08411 -0.08383 2.04389 D33 0.09547 -0.00038 0.00000 -0.09162 -0.09156 0.00391 D34 -2.01430 0.00120 0.00000 -0.05150 -0.05146 -2.06577 D35 0.09021 -0.00051 0.00000 -0.08547 -0.08522 0.00500 D36 -1.94204 0.00011 0.00000 -0.09298 -0.09294 -2.03498 D37 2.23137 0.00169 0.00000 -0.05286 -0.05285 2.17852 D38 -2.07112 -0.00180 0.00000 -0.08873 -0.08843 -2.15955 D39 2.17981 -0.00119 0.00000 -0.09624 -0.09615 2.08366 D40 0.07004 0.00040 0.00000 -0.05612 -0.05606 0.01398 D41 -1.27883 0.00034 0.00000 0.00252 0.00262 -1.27621 D42 1.47266 -0.00001 0.00000 0.02590 0.02614 1.49881 D43 0.74120 -0.00017 0.00000 -0.00973 -0.00910 0.73210 D44 -2.79049 -0.00052 0.00000 0.01364 0.01442 -2.77607 D45 2.90090 0.00032 0.00000 0.01138 0.01099 2.91189 D46 -0.63079 -0.00003 0.00000 0.03476 0.03451 -0.59628 D47 1.50170 -0.00196 0.00000 -0.03896 -0.03991 1.46179 D48 -2.71361 -0.00195 0.00000 -0.04753 -0.04824 -2.76185 D49 -0.68983 -0.00221 0.00000 -0.05313 -0.05373 -0.74356 D50 -2.99319 -0.00022 0.00000 0.01742 0.01772 -2.97547 D51 0.51723 -0.00011 0.00000 0.05678 0.05708 0.57431 D52 -0.83614 -0.00036 0.00000 0.04086 0.04048 -0.79566 D53 2.67428 -0.00024 0.00000 0.08022 0.07985 2.75412 D54 1.16635 0.00019 0.00000 0.05495 0.05474 1.22109 D55 -1.60642 0.00031 0.00000 0.09430 0.09410 -1.51231 D56 -0.57936 -0.00042 0.00000 -0.03052 -0.03076 -0.61012 D57 2.72595 0.00001 0.00000 -0.04602 -0.04613 2.67982 D58 2.94814 -0.00024 0.00000 0.01024 0.01000 2.95814 D59 -0.02973 0.00019 0.00000 -0.00527 -0.00537 -0.03510 D60 -2.69719 0.00001 0.00000 0.00863 0.00868 -2.68851 D61 0.62004 -0.00040 0.00000 -0.00749 -0.00722 0.61281 D62 0.03499 -0.00023 0.00000 0.03476 0.03482 0.06980 D63 -2.93098 -0.00064 0.00000 0.01864 0.01892 -2.91206 D64 -0.00106 0.00053 0.00000 0.00492 0.00484 0.00379 D65 2.97722 0.00015 0.00000 0.02035 0.02014 2.99736 D66 -2.96794 0.00013 0.00000 -0.01093 -0.01081 -2.97874 D67 0.01034 -0.00025 0.00000 0.00450 0.00449 0.01483 Item Value Threshold Converged? Maximum Force 0.008397 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.401544 0.001800 NO RMS Displacement 0.071963 0.001200 NO Predicted change in Energy=-1.564169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.869525 0.670485 -3.479377 2 6 0 -10.200991 0.233491 -3.641130 3 8 0 -10.354431 -0.977076 -3.690002 4 6 0 -8.884570 2.079456 -3.445367 5 8 0 -7.807073 2.621651 -3.253844 6 6 0 -10.284217 2.542741 -3.651738 7 1 0 -10.479184 3.477839 -4.184462 8 6 0 -11.096911 1.394478 -3.731627 9 1 0 -12.067823 1.352971 -4.228801 10 6 0 -10.980068 1.052185 -0.930539 11 1 0 -11.381505 0.846845 0.101574 12 1 0 -10.372750 0.155501 -1.217027 13 6 0 -10.120809 2.306503 -0.881118 14 1 0 -9.049407 2.070372 -1.149427 15 1 0 -10.112068 2.693194 0.176637 16 6 0 -10.634333 3.410306 -1.740302 17 1 0 -9.960009 4.275328 -1.862828 18 6 0 -12.151162 1.175654 -1.843382 19 1 0 -12.672729 0.242081 -2.090402 20 6 0 -12.792387 2.405689 -1.980402 21 1 0 -13.850160 2.461683 -2.274929 22 6 0 -12.010094 3.560090 -1.924887 23 1 0 -12.443516 4.542375 -2.161123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410649 0.000000 3 O 2.227952 1.221230 0.000000 4 C 1.409461 2.275714 3.400401 0.000000 5 O 2.233096 3.403549 4.430588 1.221334 0.000000 6 C 2.352956 2.310774 3.520725 1.488702 2.510137 7 H 3.312006 3.301272 4.484007 2.246003 2.956228 8 C 2.355641 1.469270 2.485413 2.333579 3.543623 9 H 3.355076 2.254697 2.941961 3.357775 4.551273 10 C 3.331165 2.936754 3.481947 3.430854 4.234250 11 H 4.377711 3.972109 4.331006 4.509413 5.213956 12 H 2.764620 2.431432 2.720051 3.298755 4.100393 13 C 3.315601 3.452749 4.327390 2.855732 3.329041 14 H 2.724097 3.302857 4.176668 2.301868 2.505169 15 H 4.359094 4.542399 5.336714 3.873285 4.133560 16 C 3.693988 3.727344 4.809241 2.782100 3.302452 17 H 4.098448 4.422316 5.575113 2.912533 3.050361 18 C 3.701461 2.814736 3.357453 3.748844 4.790764 19 H 4.071503 2.917930 3.069131 4.422897 5.539906 20 C 4.543864 3.767200 4.506602 4.186117 5.149917 21 H 5.428242 4.488628 5.103686 5.115966 6.123950 22 C 4.541963 4.157476 5.142249 3.777967 4.506904 23 H 5.431642 5.077975 6.096399 4.514571 5.136129 6 7 8 9 10 6 C 0.000000 7 H 1.093717 0.000000 8 C 1.409028 2.219693 0.000000 9 H 2.220316 2.653451 1.091593 0.000000 10 C 3.179762 4.089340 2.824343 3.486003 0.000000 11 H 4.262329 5.109444 3.882567 4.413540 1.126309 12 H 3.410949 4.455887 2.895288 3.657594 1.120247 13 C 2.785470 3.523144 3.148010 3.988367 1.521212 14 H 2.830097 3.638223 3.364055 4.371275 2.193643 15 H 3.835196 4.446305 4.234514 5.002905 2.161521 16 C 2.128107 2.450011 2.871048 3.532725 2.517138 17 H 2.511408 2.509087 3.617216 4.310554 3.506899 18 C 2.936760 3.684593 2.173660 2.393451 1.489962 19 H 3.665486 4.434733 2.550459 2.484499 2.206049 20 C 3.017128 3.370207 2.638934 2.586214 2.493729 21 H 3.823365 4.005293 3.292610 2.867679 3.468645 22 C 2.644932 2.730592 2.964471 3.191038 2.887780 23 H 3.298946 3.014256 3.766840 3.819520 3.979629 11 12 13 14 15 11 H 0.000000 12 H 1.798402 0.000000 13 C 2.164635 2.191602 0.000000 14 H 2.915597 2.328635 1.129447 0.000000 15 H 2.241899 2.906912 1.126256 1.809862 0.000000 16 C 3.243780 3.306962 1.490062 2.157904 2.112266 17 H 4.199289 4.190512 2.205875 2.489974 2.585670 18 C 2.117390 2.143777 2.515374 3.301966 3.246738 19 H 2.614910 2.461744 3.498071 4.166119 4.207660 20 C 2.958920 3.391273 2.890604 3.848748 3.452475 21 H 3.788103 4.304650 3.984326 4.946425 4.476282 22 C 3.444324 3.843591 2.496064 3.403861 2.961489 23 H 4.461458 4.942070 3.468790 4.319064 3.784210 16 17 18 19 20 16 C 0.000000 17 H 1.103626 0.000000 18 C 2.702788 3.795986 0.000000 19 H 3.783553 4.865976 1.097547 0.000000 20 C 2.392508 3.395841 1.393891 2.169705 0.000000 21 H 3.395181 4.311892 2.174097 2.519331 1.099439 22 C 1.396147 2.172157 2.389996 3.387575 1.395602 23 H 2.175273 2.515572 3.394296 4.306979 2.172509 21 22 23 21 H 0.000000 22 C 2.171375 0.000000 23 H 2.514136 1.099339 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 8 0 -2.085317 0.003272 0.236611 2 6 0 -1.407887 1.143373 -0.244209 3 8 0 -1.879585 2.217241 0.095956 4 6 0 -1.408197 -1.132329 -0.251754 5 8 0 -1.838334 -2.213087 0.120537 6 6 0 -0.290011 -0.677987 -1.123228 7 1 0 0.006668 -1.275062 -1.990235 8 6 0 -0.272678 0.730287 -1.080520 9 1 0 0.153347 1.370876 -1.854938 10 6 0 0.929822 0.690759 1.474738 11 1 0 1.657598 0.997995 2.277559 12 1 0 -0.069581 1.090553 1.785078 13 6 0 0.911961 -0.827704 1.385096 14 1 0 -0.109261 -1.233580 1.645904 15 1 0 1.629168 -1.240052 2.149318 16 6 0 1.348131 -1.347762 0.058605 17 1 0 1.195983 -2.428406 -0.105866 18 6 0 1.362084 1.350703 0.210772 19 1 0 1.181721 2.431192 0.142788 20 6 0 2.321063 0.738197 -0.594292 21 1 0 2.959246 1.332136 -1.264162 22 6 0 2.315953 -0.655261 -0.671455 23 1 0 2.959552 -1.178707 -1.392794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2287052 0.8922539 0.6815701 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 471.8153114327 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999371 -0.030066 0.006683 -0.017568 Ang= -4.06 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) = -0.490015035056E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000465345 0.001260571 0.002169460 2 6 0.004745902 -0.014157519 -0.001921699 3 8 -0.000364111 -0.001969903 0.000520531 4 6 0.003253438 -0.001560550 -0.004012681 5 8 -0.001448487 0.000259222 -0.001606071 6 6 0.000726124 0.011737311 0.004366779 7 1 0.000064624 0.001542069 0.002131577 8 6 -0.010471425 0.004765573 0.002145355 9 1 0.000636581 -0.002513692 -0.003369545 10 6 -0.002512588 0.000621617 0.000575283 11 1 -0.000038208 -0.000539790 0.000212853 12 1 0.002809441 -0.000651963 -0.000225381 13 6 0.001357546 0.000298405 0.002141517 14 1 -0.003812016 -0.000185038 0.003178415 15 1 0.001409056 -0.000159513 0.000278731 16 6 0.005774518 0.000220483 -0.005456788 17 1 -0.000359333 0.000018256 0.000955787 18 6 0.005142952 -0.000518366 -0.002499352 19 1 -0.002026221 -0.002745156 0.000394007 20 6 -0.000447411 0.006049189 0.000063971 21 1 0.000075296 -0.000085538 -0.000267975 22 6 -0.005102837 -0.001546691 0.000729307 23 1 0.000121816 -0.000138975 -0.000504081 ------------------------------------------------------------------- Cartesian Forces: Max 0.014157519 RMS 0.003436300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011753801 RMS 0.002201286 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39122 -0.00060 0.00480 0.00724 0.00801 Eigenvalues --- 0.01138 0.01299 0.01551 0.01883 0.02077 Eigenvalues --- 0.02379 0.02626 0.02710 0.03050 0.03165 Eigenvalues --- 0.03527 0.03716 0.03944 0.04259 0.04678 Eigenvalues --- 0.05526 0.06035 0.06822 0.07081 0.07610 Eigenvalues --- 0.07722 0.08790 0.08976 0.09836 0.10355 Eigenvalues --- 0.10751 0.10787 0.11248 0.12275 0.17110 Eigenvalues --- 0.18314 0.19233 0.19966 0.21355 0.22215 Eigenvalues --- 0.24468 0.28938 0.29146 0.33263 0.35508 Eigenvalues --- 0.38240 0.39657 0.39812 0.40355 0.40820 Eigenvalues --- 0.41307 0.42436 0.42956 0.43336 0.46172 Eigenvalues --- 0.48733 0.57603 0.62564 0.70107 0.73057 Eigenvalues --- 0.89600 1.00634 1.09716 Eigenvectors required to have negative eigenvalues: A33 A26 R10 D31 R5 1 -0.38603 -0.34970 0.30989 -0.18626 -0.17798 R20 R22 D49 D18 D27 1 0.16358 0.15716 0.15089 0.15066 -0.14677 RFO step: Lambda0=7.111966802D-04 Lambda=-3.44920677D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.03719500 RMS(Int)= 0.00412618 Iteration 2 RMS(Cart)= 0.00683202 RMS(Int)= 0.00053330 Iteration 3 RMS(Cart)= 0.00002087 RMS(Int)= 0.00053323 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66574 0.00075 0.00000 -0.00226 -0.00283 2.66291 R2 2.66350 0.00254 0.00000 -0.00647 -0.00720 2.65630 R3 2.30779 0.00198 0.00000 -0.00011 -0.00011 2.30768 R4 2.77652 0.01175 0.00000 0.01209 0.01216 2.78868 R5 4.59474 -0.00128 0.00000 -0.10002 -0.10053 4.49421 R6 2.30799 -0.00141 0.00000 -0.00112 -0.00112 2.30686 R7 2.81324 0.00413 0.00000 0.00998 0.00981 2.82305 R8 4.34990 0.00064 0.00000 0.24942 0.24989 4.59979 R9 2.06683 0.00027 0.00000 -0.00026 -0.00026 2.06657 R10 2.66268 0.00926 0.00000 0.00974 0.00957 2.67225 R11 2.06281 0.00106 0.00000 -0.00021 -0.00021 2.06260 R12 2.12842 0.00031 0.00000 0.00323 0.00323 2.13165 R13 2.11696 0.00217 0.00000 -0.00214 -0.00199 2.11497 R14 2.87467 0.00123 0.00000 0.00338 0.00404 2.87871 R15 2.81562 0.00048 0.00000 -0.00842 -0.00853 2.80709 R16 2.13434 -0.00482 0.00000 -0.00115 -0.00061 2.13374 R17 2.12831 0.00022 0.00000 0.00041 0.00041 2.12872 R18 2.81581 0.00192 0.00000 0.00419 0.00407 2.81988 R19 2.08555 -0.00031 0.00000 -0.00219 -0.00219 2.08336 R20 2.63833 0.00367 0.00000 0.00449 0.00460 2.64293 R21 2.07406 0.00321 0.00000 0.03085 0.03085 2.10492 R22 2.63407 0.00451 0.00000 -0.00530 -0.00512 2.62895 R23 2.07764 -0.00001 0.00000 0.00030 0.00030 2.07794 R24 2.63731 -0.00211 0.00000 0.00194 0.00224 2.63955 R25 2.07745 -0.00006 0.00000 -0.00027 -0.00027 2.07718 A1 1.87797 0.00236 0.00000 0.00784 0.00691 1.88488 A2 2.01558 0.00198 0.00000 0.00994 0.00988 2.02546 A3 1.91540 -0.00266 0.00000 -0.01346 -0.01335 1.90204 A4 1.53308 0.00082 0.00000 -0.02473 -0.02563 1.50745 A5 2.35209 0.00070 0.00000 0.00338 0.00329 2.35538 A6 1.57002 0.00205 0.00000 0.02654 0.02703 1.59705 A7 1.61449 -0.00364 0.00000 -0.00030 -0.00023 1.61426 A8 2.02434 -0.00086 0.00000 -0.00016 -0.00013 2.02421 A9 1.89419 0.00318 0.00000 0.01199 0.01177 1.90596 A10 1.59168 0.00047 0.00000 -0.01434 -0.01405 1.57764 A11 2.36462 -0.00233 0.00000 -0.01183 -0.01165 2.35297 A12 1.47919 0.00109 0.00000 0.02475 0.02515 1.50434 A13 1.64303 -0.00290 0.00000 -0.01581 -0.01635 1.62668 A14 2.09577 0.00075 0.00000 0.00411 0.00465 2.10041 A15 1.87185 -0.00369 0.00000 -0.01944 -0.02004 1.85181 A16 2.17282 0.00200 0.00000 0.01594 0.01630 2.18912 A17 1.86372 0.00097 0.00000 0.01638 0.01587 1.87958 A18 2.14167 -0.00279 0.00000 -0.03845 -0.03874 2.10293 A19 2.17709 0.00172 0.00000 0.03079 0.03152 2.20860 A20 1.85630 0.00023 0.00000 -0.02508 -0.02580 1.83050 A21 1.89851 -0.00088 0.00000 -0.00055 -0.00048 1.89803 A22 1.87171 0.00149 0.00000 -0.00472 -0.00408 1.86763 A23 1.94130 0.00025 0.00000 0.00836 0.00990 1.95120 A24 1.91321 -0.00049 0.00000 0.01040 0.01037 1.92357 A25 1.97746 -0.00051 0.00000 0.00866 0.00683 1.98428 A26 1.84168 -0.00567 0.00000 0.04475 0.04594 1.88762 A27 1.93448 0.00101 0.00000 0.01720 0.01923 1.95370 A28 1.89441 -0.00063 0.00000 -0.00415 -0.00463 1.88979 A29 1.97949 0.00085 0.00000 -0.00372 -0.00499 1.97449 A30 1.86244 -0.00004 0.00000 -0.00026 -0.00070 1.86175 A31 1.92284 -0.00266 0.00000 -0.01358 -0.01411 1.90873 A32 1.86489 0.00146 0.00000 0.00433 0.00503 1.86992 A33 1.87974 -0.00712 0.00000 -0.06290 -0.06212 1.81762 A34 2.01979 0.00036 0.00000 0.00441 0.00480 2.02460 A35 2.08899 -0.00107 0.00000 -0.01513 -0.01588 2.07310 A36 2.09823 0.00046 0.00000 0.00376 0.00396 2.10219 A37 2.02741 -0.00028 0.00000 -0.00258 -0.00220 2.02521 A38 2.08855 -0.00007 0.00000 0.01331 0.01241 2.10096 A39 2.10584 0.00025 0.00000 -0.00199 -0.00182 2.10401 A40 2.11048 -0.00025 0.00000 -0.00306 -0.00302 2.10746 A41 2.05801 0.00034 0.00000 0.00448 0.00439 2.06240 A42 2.10346 -0.00011 0.00000 -0.00075 -0.00066 2.10279 A43 2.05881 0.00023 0.00000 0.00024 0.00006 2.05887 A44 2.10921 -0.00017 0.00000 0.00104 0.00109 2.11029 A45 2.10546 -0.00009 0.00000 -0.00285 -0.00274 2.10272 D1 3.14085 -0.00028 0.00000 -0.05167 -0.05159 3.08926 D2 0.01332 -0.00122 0.00000 -0.04334 -0.04315 -0.02983 D3 -1.59038 0.00229 0.00000 -0.03452 -0.03448 -1.62486 D4 3.09104 0.00085 0.00000 0.06116 0.06151 -3.13064 D5 -0.04204 0.00213 0.00000 0.06156 0.06203 0.01999 D6 1.61199 -0.00061 0.00000 0.04061 0.04036 1.65235 D7 0.02205 -0.00036 0.00000 0.00682 0.00663 0.02868 D8 2.71496 0.00005 0.00000 0.03570 0.03534 2.75030 D9 -3.10167 -0.00156 0.00000 0.01738 0.01732 -3.08434 D10 -0.40875 -0.00115 0.00000 0.04627 0.04603 -0.36272 D11 1.56844 -0.00089 0.00000 -0.02005 -0.02103 1.54741 D12 -2.02184 -0.00048 0.00000 0.00883 0.00768 -2.01416 D13 1.82755 -0.00320 0.00000 0.00474 0.00516 1.83271 D14 -2.43969 -0.00133 0.00000 0.01404 0.01397 -2.42572 D15 -0.08670 -0.00066 0.00000 0.01903 0.01926 -0.06744 D16 -2.55993 -0.00149 0.00000 -0.06422 -0.06435 -2.62428 D17 0.05619 -0.00254 0.00000 -0.05871 -0.05832 -0.00213 D18 0.59257 0.00013 0.00000 -0.06383 -0.06382 0.52875 D19 -3.07450 -0.00092 0.00000 -0.05833 -0.05779 -3.13228 D20 2.10610 -0.00128 0.00000 -0.04474 -0.04474 2.06136 D21 -1.56096 -0.00233 0.00000 -0.03924 -0.03871 -1.59968 D22 -1.80227 -0.00161 0.00000 0.04519 0.04485 -1.75742 D23 2.45656 -0.00068 0.00000 0.04457 0.04442 2.50098 D24 0.09446 0.00148 0.00000 0.05530 0.05504 0.14950 D25 -0.04645 0.00179 0.00000 0.03107 0.03071 -0.01574 D26 -2.72781 0.00285 0.00000 0.02414 0.02311 -2.70470 D27 2.54047 0.00008 0.00000 0.03164 0.03180 2.57228 D28 -0.14089 0.00114 0.00000 0.02471 0.02420 -0.11668 D29 2.79409 -0.00268 0.00000 -0.02078 -0.02102 2.77307 D30 -1.42459 -0.00347 0.00000 -0.03193 -0.03173 -1.45632 D31 0.77597 -0.00431 0.00000 -0.00697 -0.00750 0.76847 D32 2.04389 0.00046 0.00000 -0.09768 -0.09723 1.94666 D33 0.00391 0.00032 0.00000 -0.10467 -0.10460 -0.10069 D34 -2.06577 -0.00162 0.00000 -0.10499 -0.10471 -2.17048 D35 0.00500 0.00057 0.00000 -0.07161 -0.07119 -0.06619 D36 -2.03498 0.00042 0.00000 -0.07860 -0.07856 -2.11354 D37 2.17852 -0.00151 0.00000 -0.07893 -0.07867 2.09986 D38 -2.15955 0.00142 0.00000 -0.09853 -0.09839 -2.25794 D39 2.08366 0.00127 0.00000 -0.10553 -0.10576 1.97790 D40 0.01398 -0.00067 0.00000 -0.10585 -0.10587 -0.09189 D41 -1.27621 0.00023 0.00000 0.06558 0.06540 -1.21081 D42 1.49881 -0.00001 0.00000 0.09006 0.08991 1.58872 D43 0.73210 0.00105 0.00000 0.03881 0.03807 0.77017 D44 -2.77607 0.00081 0.00000 0.06329 0.06258 -2.71349 D45 2.91189 0.00063 0.00000 0.06420 0.06462 2.97651 D46 -0.59628 0.00039 0.00000 0.08868 0.08914 -0.50714 D47 1.46179 0.00245 0.00000 -0.04878 -0.04802 1.41377 D48 -2.76185 0.00222 0.00000 -0.04458 -0.04346 -2.80532 D49 -0.74356 0.00257 0.00000 -0.04653 -0.04505 -0.78861 D50 -2.97547 0.00004 0.00000 0.05981 0.05918 -2.91629 D51 0.57431 0.00053 0.00000 0.07640 0.07565 0.64996 D52 -0.79566 -0.00007 0.00000 0.06913 0.06981 -0.72585 D53 2.75412 0.00043 0.00000 0.08572 0.08628 2.84040 D54 1.22109 -0.00067 0.00000 0.06426 0.06454 1.28563 D55 -1.51231 -0.00017 0.00000 0.08086 0.08101 -1.43131 D56 -0.61012 -0.00003 0.00000 -0.01835 -0.01785 -0.62797 D57 2.67982 0.00017 0.00000 -0.00620 -0.00596 2.67386 D58 2.95814 0.00053 0.00000 -0.00088 -0.00053 2.95761 D59 -0.03510 0.00073 0.00000 0.01127 0.01135 -0.02375 D60 -2.68851 0.00010 0.00000 -0.02624 -0.02641 -2.71492 D61 0.61281 0.00025 0.00000 -0.03091 -0.03141 0.58140 D62 0.06980 -0.00026 0.00000 -0.00056 -0.00068 0.06912 D63 -2.91206 -0.00012 0.00000 -0.00524 -0.00568 -2.91774 D64 0.00379 0.00010 0.00000 -0.00294 -0.00289 0.00089 D65 2.99736 -0.00010 0.00000 -0.01471 -0.01439 2.98297 D66 -2.97874 0.00026 0.00000 -0.00737 -0.00765 -2.98640 D67 0.01483 0.00006 0.00000 -0.01914 -0.01914 -0.00431 Item Value Threshold Converged? Maximum Force 0.011754 0.000450 NO RMS Force 0.002201 0.000300 NO Maximum Displacement 0.195415 0.001800 NO RMS Displacement 0.038950 0.001200 NO Predicted change in Energy=-1.645176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.872279 0.668929 -3.455870 2 6 0 -10.193536 0.216940 -3.644809 3 8 0 -10.342075 -0.993385 -3.710424 4 6 0 -8.887227 2.074376 -3.474600 5 8 0 -7.805569 2.622557 -3.334173 6 6 0 -10.291961 2.548433 -3.658206 7 1 0 -10.493408 3.496022 -4.165567 8 6 0 -11.090029 1.384546 -3.748272 9 1 0 -12.058125 1.297163 -4.244744 10 6 0 -10.972362 1.047917 -0.948512 11 1 0 -11.346835 0.774504 0.079810 12 1 0 -10.356593 0.171339 -1.272610 13 6 0 -10.137544 2.317855 -0.843966 14 1 0 -9.044092 2.121732 -1.046017 15 1 0 -10.207254 2.700410 0.213262 16 6 0 -10.617917 3.410509 -1.739542 17 1 0 -9.932593 4.264001 -1.871112 18 6 0 -12.165422 1.188172 -1.822292 19 1 0 -12.711760 0.246694 -2.058618 20 6 0 -12.788590 2.423281 -1.969104 21 1 0 -13.847670 2.487855 -2.257721 22 6 0 -11.994547 3.571627 -1.926499 23 1 0 -12.418332 4.552367 -2.184919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409152 0.000000 3 O 2.233469 1.221170 0.000000 4 C 1.405652 2.277166 3.403433 0.000000 5 O 2.229202 3.403802 4.432884 1.220739 0.000000 6 C 2.364101 2.333608 3.542558 1.493894 2.508513 7 H 3.335293 3.333690 4.514956 2.253515 2.945952 8 C 2.348621 1.475706 2.493075 2.324457 3.534378 9 H 3.341648 2.236850 2.911517 3.354367 4.546431 10 C 3.292541 2.926963 3.491752 3.432569 4.266081 11 H 4.316898 3.938752 4.301262 4.513665 5.254630 12 H 2.686524 2.378234 2.701802 3.260268 4.094659 13 C 3.337948 3.501671 4.384373 2.922808 3.425212 14 H 2.819139 3.420989 4.299741 2.434104 2.649607 15 H 4.401319 4.588303 5.390512 3.966701 4.284675 16 C 3.675499 3.742863 4.832675 2.791230 3.327614 17 H 4.069431 4.426375 5.584877 2.908336 3.059267 18 C 3.712544 2.855380 3.413038 3.776512 4.832345 19 H 4.107580 2.976297 3.143512 4.469058 5.598435 20 C 4.541554 3.796081 4.548762 4.196294 5.170456 21 H 5.431258 4.520372 5.149618 5.124232 6.138719 22 C 4.529149 4.177338 5.172271 3.780716 4.519935 23 H 5.410259 5.086937 6.115013 4.502491 5.130549 6 7 8 9 10 6 C 0.000000 7 H 1.093581 0.000000 8 C 1.414093 2.233478 0.000000 9 H 2.242552 2.699924 1.091480 0.000000 10 C 3.171268 4.070879 2.822379 3.479390 0.000000 11 H 4.269935 5.114511 3.884883 4.413714 1.128021 12 H 3.368356 4.409244 2.852841 3.605034 1.119196 13 C 2.827889 3.542280 3.195824 4.036798 1.523350 14 H 2.926223 3.704157 3.468643 4.471706 2.209256 15 H 3.875376 4.459711 4.266679 5.026793 2.160056 16 C 2.128543 2.430723 2.891784 3.580010 2.516585 17 H 2.503202 2.483712 3.626934 4.353635 3.503642 18 C 2.954783 3.689544 2.214596 2.427275 1.485448 19 H 3.702987 4.463009 2.603776 2.511946 2.213549 20 C 3.016933 3.353070 2.670116 2.642018 2.496382 21 H 3.822053 3.988401 3.323194 2.927196 3.472009 22 C 2.635248 2.696769 2.986693 3.248306 2.893170 23 H 3.272274 2.957053 3.774064 3.868977 3.987569 11 12 13 14 15 11 H 0.000000 12 H 1.781411 0.000000 13 C 2.167413 2.199830 0.000000 14 H 2.895710 2.361786 1.129126 0.000000 15 H 2.241778 2.937059 1.126472 1.809309 0.000000 16 C 3.284796 3.283068 1.492215 2.149150 2.118095 17 H 4.240609 4.157867 2.210094 2.461612 2.620089 18 C 2.111682 2.146617 2.519047 3.349155 3.203868 19 H 2.591231 2.484009 3.520182 4.241806 4.177884 20 C 2.999195 3.386880 2.881857 3.868370 3.391581 21 H 3.828028 4.303987 3.973995 4.967558 4.404947 22 C 3.502670 3.830459 2.488429 3.403326 2.920960 23 H 4.533140 4.927117 3.463120 4.311680 3.750984 16 17 18 19 20 16 C 0.000000 17 H 1.102465 0.000000 18 C 2.709317 3.801135 0.000000 19 H 3.807323 4.888525 1.113874 0.000000 20 C 2.395650 3.399202 1.391181 2.179781 0.000000 21 H 3.398691 4.316478 2.169960 2.520462 1.099599 22 C 1.398578 2.175800 2.391843 3.403972 1.396788 23 H 2.178003 2.522009 3.393121 4.317508 2.171791 21 22 23 21 H 0.000000 22 C 2.172172 0.000000 23 H 2.512074 1.099194 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 8 0 -2.064820 -0.011960 0.281351 2 6 0 -1.432047 1.135780 -0.236336 3 8 0 -1.923142 2.207961 0.080697 4 6 0 -1.410748 -1.141282 -0.240835 5 8 0 -1.853447 -2.224294 0.107453 6 6 0 -0.285232 -0.696124 -1.116489 7 1 0 0.032479 -1.310952 -1.963228 8 6 0 -0.304471 0.717618 -1.091567 9 1 0 0.084521 1.386547 -1.861339 10 6 0 0.924992 0.721908 1.448951 11 1 0 1.604757 1.087630 2.271506 12 1 0 -0.091623 1.097857 1.727798 13 6 0 0.974921 -0.800198 1.412966 14 1 0 -0.001933 -1.262191 1.740448 15 1 0 1.757459 -1.145419 2.146038 16 6 0 1.355125 -1.342770 0.075892 17 1 0 1.194123 -2.423517 -0.070714 18 6 0 1.382107 1.364014 0.189863 19 1 0 1.209979 2.461630 0.110313 20 6 0 2.323422 0.735393 -0.618930 21 1 0 2.957033 1.319145 -1.302224 22 6 0 2.313390 -0.660017 -0.680149 23 1 0 2.935725 -1.190315 -1.414799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235664 0.8821611 0.6756886 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 470.7467537424 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005111 -0.003668 -0.003537 Ang= 0.83 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) = -0.494018765471E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002717637 -0.001948901 0.000060161 2 6 0.002010946 -0.004798629 -0.001638073 3 8 0.000197588 -0.000222726 0.001128874 4 6 0.000174441 0.002935507 0.000562566 5 8 -0.000149438 0.000759798 -0.000588995 6 6 -0.000297888 -0.005701620 0.000068440 7 1 -0.000140417 0.000268710 0.001589473 8 6 -0.006884873 0.007164253 0.001587106 9 1 0.000158831 0.000859835 -0.001262360 10 6 -0.000762776 0.000309570 0.005120868 11 1 -0.000163139 0.000827816 0.000510642 12 1 0.003761393 -0.000359154 -0.001685983 13 6 0.001550350 0.000240158 -0.002076089 14 1 -0.004445369 -0.002533568 0.001072395 15 1 0.001285189 0.000370182 -0.000209716 16 6 -0.001638375 0.000808953 -0.000522367 17 1 -0.000168859 0.000327999 0.000951117 18 6 -0.001778326 -0.006910849 -0.005746893 19 1 0.003566000 0.006548869 0.002030701 20 6 -0.000195872 0.001491681 0.000179731 21 1 0.000167233 0.000128680 -0.000467086 22 6 0.000841350 -0.000532234 -0.000235852 23 1 0.000194372 -0.000034331 -0.000428660 ------------------------------------------------------------------- Cartesian Forces: Max 0.007164253 RMS 0.002479262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007715201 RMS 0.001528156 Search for a saddle point. Step number 18 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38748 0.00109 0.00455 0.00736 0.00819 Eigenvalues --- 0.01176 0.01319 0.01549 0.01870 0.02107 Eigenvalues --- 0.02405 0.02629 0.02717 0.03053 0.03228 Eigenvalues --- 0.03536 0.03789 0.03954 0.04250 0.04674 Eigenvalues --- 0.05532 0.06036 0.06808 0.07057 0.07606 Eigenvalues --- 0.07726 0.08774 0.08966 0.09836 0.10346 Eigenvalues --- 0.10717 0.10780 0.11205 0.12283 0.17004 Eigenvalues --- 0.18361 0.19272 0.19968 0.21218 0.22582 Eigenvalues --- 0.24466 0.28928 0.29130 0.33267 0.35483 Eigenvalues --- 0.38201 0.39656 0.39808 0.40375 0.40816 Eigenvalues --- 0.41280 0.42416 0.42956 0.43338 0.46198 Eigenvalues --- 0.48744 0.57538 0.62624 0.70021 0.73000 Eigenvalues --- 0.89598 1.00637 1.09717 Eigenvectors required to have negative eigenvalues: A33 A26 R10 D31 R5 1 -0.37347 -0.35006 0.31033 -0.18900 -0.18297 R20 R22 D49 D18 D27 1 0.16402 0.15660 0.15429 0.15194 -0.15079 RFO step: Lambda0=1.124267051D-04 Lambda=-1.90867521D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02628804 RMS(Int)= 0.00051675 Iteration 2 RMS(Cart)= 0.00081463 RMS(Int)= 0.00024411 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00024411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66291 0.00152 0.00000 0.00372 0.00354 2.66645 R2 2.65630 0.00159 0.00000 0.00754 0.00749 2.66379 R3 2.30768 0.00014 0.00000 -0.00144 -0.00144 2.30624 R4 2.78868 0.00699 0.00000 0.02925 0.02922 2.81790 R5 4.49421 -0.00128 0.00000 0.01149 0.01120 4.50541 R6 2.30686 0.00014 0.00000 -0.00019 -0.00019 2.30667 R7 2.82305 0.00039 0.00000 -0.00981 -0.00968 2.81337 R8 4.59979 -0.00040 0.00000 0.02984 0.03013 4.62992 R9 2.06657 -0.00048 0.00000 -0.00152 -0.00152 2.06505 R10 2.67225 -0.00267 0.00000 -0.00844 -0.00827 2.66397 R11 2.06260 0.00036 0.00000 0.00139 0.00139 2.06399 R12 2.13165 0.00032 0.00000 -0.00183 -0.00183 2.12982 R13 2.11497 0.00218 0.00000 0.01108 0.01093 2.12590 R14 2.87871 -0.00161 0.00000 -0.00399 -0.00406 2.87465 R15 2.80709 0.00170 0.00000 0.00511 0.00513 2.81222 R16 2.13374 -0.00422 0.00000 -0.01399 -0.01387 2.11987 R17 2.12872 -0.00015 0.00000 -0.00053 -0.00053 2.12820 R18 2.81988 0.00063 0.00000 -0.00273 -0.00278 2.81710 R19 2.08336 0.00004 0.00000 -0.00049 -0.00049 2.08286 R20 2.64293 -0.00175 0.00000 -0.00841 -0.00842 2.63451 R21 2.10492 -0.00772 0.00000 -0.03378 -0.03378 2.07113 R22 2.62895 0.00170 0.00000 0.00470 0.00475 2.63370 R23 2.07794 -0.00003 0.00000 -0.00014 -0.00014 2.07780 R24 2.63955 -0.00056 0.00000 0.00185 0.00189 2.64144 R25 2.07718 0.00000 0.00000 0.00025 0.00025 2.07743 A1 1.88488 -0.00112 0.00000 -0.00129 -0.00133 1.88356 A2 2.02546 -0.00051 0.00000 0.00065 0.00073 2.02618 A3 1.90204 0.00053 0.00000 0.00322 0.00322 1.90527 A4 1.50745 -0.00023 0.00000 0.02720 0.02663 1.53408 A5 2.35538 0.00001 0.00000 -0.00343 -0.00367 2.35171 A6 1.59705 0.00089 0.00000 -0.02224 -0.02229 1.57476 A7 1.61426 -0.00182 0.00000 -0.01287 -0.01258 1.60168 A8 2.02421 0.00010 0.00000 0.00307 0.00324 2.02744 A9 1.90596 0.00012 0.00000 -0.00541 -0.00539 1.90057 A10 1.57764 0.00163 0.00000 -0.04016 -0.03976 1.53788 A11 2.35297 -0.00022 0.00000 0.00244 0.00220 2.35517 A12 1.50434 0.00076 0.00000 0.04641 0.04654 1.55088 A13 1.62668 -0.00240 0.00000 -0.00753 -0.00809 1.61859 A14 2.10041 -0.00116 0.00000 -0.00794 -0.00887 2.09154 A15 1.85181 0.00289 0.00000 0.02177 0.02174 1.87355 A16 2.18912 -0.00132 0.00000 0.01619 0.01556 2.20468 A17 1.87958 -0.00245 0.00000 -0.01837 -0.01833 1.86125 A18 2.10293 0.00184 0.00000 0.01583 0.01508 2.11801 A19 2.20860 0.00037 0.00000 -0.01597 -0.01619 2.19241 A20 1.83050 0.00061 0.00000 0.01368 0.01361 1.84411 A21 1.89803 -0.00100 0.00000 0.00263 0.00286 1.90089 A22 1.86763 0.00215 0.00000 0.00932 0.00931 1.87694 A23 1.95120 0.00134 0.00000 -0.01169 -0.01195 1.93924 A24 1.92357 -0.00149 0.00000 -0.00886 -0.00865 1.91492 A25 1.98428 -0.00139 0.00000 -0.00246 -0.00278 1.98150 A26 1.88762 -0.00495 0.00000 0.00372 0.00411 1.89173 A27 1.95370 -0.00033 0.00000 -0.03802 -0.03787 1.91584 A28 1.88979 -0.00028 0.00000 0.01205 0.01199 1.90177 A29 1.97449 0.00120 0.00000 0.00587 0.00588 1.98038 A30 1.86175 0.00021 0.00000 0.00481 0.00496 1.86670 A31 1.90873 -0.00088 0.00000 0.02043 0.02022 1.92895 A32 1.86992 0.00005 0.00000 -0.00387 -0.00397 1.86595 A33 1.81762 -0.00440 0.00000 0.01391 0.01314 1.83077 A34 2.02460 -0.00054 0.00000 -0.00341 -0.00350 2.02109 A35 2.07310 0.00085 0.00000 0.00769 0.00750 2.08060 A36 2.10219 -0.00013 0.00000 0.00549 0.00547 2.10766 A37 2.02521 -0.00004 0.00000 -0.00099 -0.00108 2.02413 A38 2.10096 0.00022 0.00000 -0.00484 -0.00489 2.09607 A39 2.10401 -0.00019 0.00000 -0.00036 -0.00041 2.10360 A40 2.10746 0.00003 0.00000 -0.00028 -0.00030 2.10716 A41 2.06240 0.00025 0.00000 0.00158 0.00157 2.06397 A42 2.10279 -0.00027 0.00000 -0.00256 -0.00258 2.10021 A43 2.05887 -0.00054 0.00000 -0.00090 -0.00097 2.05789 A44 2.11029 0.00008 0.00000 -0.00021 -0.00019 2.11010 A45 2.10272 0.00044 0.00000 -0.00027 -0.00026 2.10247 D1 3.08926 0.00035 0.00000 0.01372 0.01374 3.10300 D2 -0.02983 -0.00077 0.00000 -0.00230 -0.00238 -0.03222 D3 -1.62486 0.00127 0.00000 0.00219 0.00190 -1.62296 D4 -3.13064 0.00034 0.00000 0.01151 0.01156 -3.11907 D5 0.01999 0.00066 0.00000 0.00172 0.00166 0.02164 D6 1.65235 -0.00130 0.00000 -0.02044 -0.02065 1.63170 D7 0.02868 0.00059 0.00000 0.00183 0.00202 0.03071 D8 2.75030 0.00007 0.00000 -0.04290 -0.04293 2.70737 D9 -3.08434 -0.00083 0.00000 -0.01862 -0.01848 -3.10282 D10 -0.36272 -0.00135 0.00000 -0.06335 -0.06344 -0.42616 D11 1.54741 -0.00026 0.00000 0.02628 0.02595 1.57336 D12 -2.01416 -0.00078 0.00000 -0.01844 -0.01900 -2.03316 D13 1.83271 0.00010 0.00000 -0.01673 -0.01675 1.81595 D14 -2.42572 -0.00047 0.00000 -0.01484 -0.01515 -2.44088 D15 -0.06744 -0.00053 0.00000 -0.02129 -0.02108 -0.08851 D16 -2.62428 -0.00067 0.00000 -0.05637 -0.05610 -2.68038 D17 -0.00213 -0.00027 0.00000 -0.00040 -0.00020 -0.00234 D18 0.52875 -0.00026 0.00000 -0.06877 -0.06866 0.46009 D19 -3.13228 0.00013 0.00000 -0.01280 -0.01276 3.13814 D20 2.06136 -0.00157 0.00000 -0.01078 -0.01090 2.05046 D21 -1.59968 -0.00117 0.00000 0.04520 0.04499 -1.55468 D22 -1.75742 -0.00151 0.00000 -0.07382 -0.07442 -1.83184 D23 2.50098 -0.00147 0.00000 -0.07859 -0.07817 2.42280 D24 0.14950 -0.00135 0.00000 -0.08192 -0.08186 0.06764 D25 -0.01574 -0.00018 0.00000 -0.00079 -0.00103 -0.01677 D26 -2.70470 0.00000 0.00000 0.03762 0.03676 -2.66794 D27 2.57228 0.00042 0.00000 0.04971 0.05033 2.62260 D28 -0.11668 0.00059 0.00000 0.08813 0.08811 -0.02857 D29 2.77307 -0.00204 0.00000 0.00415 0.00459 2.77766 D30 -1.45632 -0.00219 0.00000 0.00942 0.00984 -1.44649 D31 0.76847 -0.00417 0.00000 -0.00980 -0.00938 0.75909 D32 1.94666 0.00034 0.00000 0.02089 0.02110 1.96776 D33 -0.10069 0.00044 0.00000 0.02953 0.02959 -0.07110 D34 -2.17048 -0.00016 0.00000 0.02274 0.02280 -2.14767 D35 -0.06619 -0.00055 0.00000 0.00927 0.00964 -0.05656 D36 -2.11354 -0.00045 0.00000 0.01791 0.01813 -2.09541 D37 2.09986 -0.00106 0.00000 0.01112 0.01134 2.11119 D38 -2.25794 0.00149 0.00000 0.03292 0.03309 -2.22485 D39 1.97790 0.00159 0.00000 0.04155 0.04158 2.01948 D40 -0.09189 0.00098 0.00000 0.03477 0.03479 -0.05710 D41 -1.21081 -0.00054 0.00000 0.00552 0.00558 -1.20523 D42 1.58872 -0.00062 0.00000 -0.01378 -0.01371 1.57501 D43 0.77017 0.00058 0.00000 0.02219 0.02224 0.79241 D44 -2.71349 0.00050 0.00000 0.00289 0.00295 -2.71054 D45 2.97651 0.00008 0.00000 -0.00266 -0.00270 2.97381 D46 -0.50714 0.00000 0.00000 -0.02196 -0.02199 -0.52913 D47 1.41377 0.00185 0.00000 0.04588 0.04581 1.45958 D48 -2.80532 0.00146 0.00000 0.04231 0.04246 -2.76285 D49 -0.78861 0.00119 0.00000 0.05054 0.05083 -0.73778 D50 -2.91629 -0.00021 0.00000 -0.00339 -0.00345 -2.91974 D51 0.64996 -0.00062 0.00000 -0.02819 -0.02823 0.62173 D52 -0.72585 -0.00044 0.00000 -0.03316 -0.03327 -0.75912 D53 2.84040 -0.00085 0.00000 -0.05796 -0.05805 2.78235 D54 1.28563 -0.00061 0.00000 -0.01923 -0.01920 1.26643 D55 -1.43131 -0.00102 0.00000 -0.04402 -0.04398 -1.47529 D56 -0.62797 0.00052 0.00000 0.01006 0.01005 -0.61791 D57 2.67386 0.00067 0.00000 0.01977 0.01981 2.69367 D58 2.95761 0.00019 0.00000 -0.01369 -0.01380 2.94381 D59 -0.02375 0.00033 0.00000 -0.00399 -0.00405 -0.02780 D60 -2.71492 -0.00027 0.00000 -0.00674 -0.00671 -2.72163 D61 0.58140 -0.00032 0.00000 0.00271 0.00279 0.58419 D62 0.06912 -0.00032 0.00000 -0.02710 -0.02707 0.04205 D63 -2.91774 -0.00036 0.00000 -0.01765 -0.01757 -2.93531 D64 0.00089 0.00029 0.00000 0.00254 0.00256 0.00346 D65 2.98297 0.00011 0.00000 -0.00711 -0.00714 2.97584 D66 -2.98640 0.00022 0.00000 0.01176 0.01181 -2.97459 D67 -0.00431 0.00004 0.00000 0.00210 0.00211 -0.00221 Item Value Threshold Converged? Maximum Force 0.007715 0.000450 NO RMS Force 0.001528 0.000300 NO Maximum Displacement 0.113571 0.001800 NO RMS Displacement 0.026078 0.001200 NO Predicted change in Energy=-9.793537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.857319 0.686445 -3.467863 2 6 0 -10.175672 0.211837 -3.634250 3 8 0 -10.308722 -1.000670 -3.673280 4 6 0 -8.896492 2.095199 -3.497762 5 8 0 -7.822839 2.665893 -3.390378 6 6 0 -10.309361 2.534828 -3.661956 7 1 0 -10.528174 3.498651 -4.128137 8 6 0 -11.105451 1.373527 -3.732068 9 1 0 -12.066082 1.290927 -4.245196 10 6 0 -10.986274 1.046120 -0.934458 11 1 0 -11.372885 0.785027 0.091508 12 1 0 -10.365279 0.165663 -1.258088 13 6 0 -10.140496 2.306729 -0.836591 14 1 0 -9.067605 2.061632 -1.053925 15 1 0 -10.181381 2.693743 0.220224 16 6 0 -10.614089 3.409496 -1.720861 17 1 0 -9.917901 4.254365 -1.848814 18 6 0 -12.162957 1.188469 -1.834340 19 1 0 -12.706084 0.264652 -2.064090 20 6 0 -12.779481 2.428941 -1.987683 21 1 0 -13.830492 2.498878 -2.303025 22 6 0 -11.982766 3.575856 -1.927317 23 1 0 -12.397922 4.557635 -2.196156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.411025 0.000000 3 O 2.234977 1.220409 0.000000 4 C 1.409615 2.280785 3.407287 0.000000 5 O 2.234808 3.408473 4.438843 1.220637 0.000000 6 C 2.358521 2.327000 3.535516 1.488770 2.504741 7 H 3.337098 3.342354 4.527576 2.242641 2.925169 8 C 2.365583 1.491168 2.505003 2.335639 3.544362 9 H 3.356457 2.260827 2.943946 3.354372 4.541625 10 C 3.328658 2.939725 3.485623 3.469623 4.320016 11 H 4.359692 3.955140 4.300556 4.553233 5.316391 12 H 2.725484 2.384162 2.682664 3.300997 4.154734 13 C 3.345962 3.495240 4.360504 2.945186 3.467329 14 H 2.786119 3.362682 4.216525 2.450050 2.715435 15 H 4.402769 4.584415 5.368824 3.979022 4.312766 16 C 3.681476 3.752105 4.832676 2.799088 3.336362 17 H 4.059090 4.426767 5.576452 2.902466 3.047779 18 C 3.721246 2.853557 3.407670 3.776099 4.841556 19 H 4.118432 2.978452 3.152440 4.463105 5.600989 20 C 4.539888 3.795597 4.550617 4.179632 5.156743 21 H 5.419799 4.512253 5.150466 5.092614 6.107548 22 C 4.526633 4.182802 5.176427 3.766130 4.502619 23 H 5.398076 5.088464 6.118938 4.474124 5.092764 6 7 8 9 10 6 C 0.000000 7 H 1.092775 0.000000 8 C 1.409715 2.237470 0.000000 9 H 2.230140 2.693123 1.092215 0.000000 10 C 3.180206 4.052697 2.819223 3.490974 0.000000 11 H 4.275673 5.087504 3.877832 4.420798 1.127050 12 H 3.375596 4.401423 2.850854 3.616872 1.124978 13 C 2.839583 3.522109 3.191519 4.044542 1.521202 14 H 2.927063 3.694464 3.434932 4.446241 2.174127 15 H 3.887538 4.435807 4.268195 5.045787 2.166981 16 C 2.150756 2.410458 2.903715 3.601234 2.518432 17 H 2.529334 2.477671 3.640900 4.374848 3.502900 18 C 2.930645 3.642933 2.180353 2.414976 1.488165 19 H 3.667581 4.411613 2.563938 2.494006 2.201023 20 C 2.985949 3.285453 2.638021 2.626857 2.497412 21 H 3.774434 3.903318 3.276344 2.888654 3.474631 22 C 2.625452 2.639206 2.979440 3.255827 2.894535 23 H 3.256133 2.889629 3.764047 3.870408 3.989407 11 12 13 14 15 11 H 0.000000 12 H 1.794516 0.000000 13 C 2.166962 2.193706 0.000000 14 H 2.873335 2.306586 1.121785 0.000000 15 H 2.253763 2.934350 1.126192 1.806521 0.000000 16 C 3.278459 3.286110 1.490745 2.157117 2.113611 17 H 4.232982 4.155308 2.206226 2.482525 2.604972 18 C 2.120346 2.147055 2.517212 3.309481 3.227031 19 H 2.587433 2.477661 3.501295 4.181877 4.182427 20 C 3.000667 3.388673 2.881699 3.845106 3.419809 21 H 3.835480 4.306215 3.975352 4.943332 4.440807 22 C 3.498047 3.833216 2.488840 3.399096 2.938544 23 H 4.529534 4.929607 3.465684 4.315754 3.771742 16 17 18 19 20 16 C 0.000000 17 H 1.102203 0.000000 18 C 2.710135 3.800027 0.000000 19 H 3.792663 4.872178 1.095997 0.000000 20 C 2.391987 3.397071 1.393695 2.166881 0.000000 21 H 3.393139 4.312356 2.171983 2.512598 1.099526 22 C 1.394122 2.174903 2.395982 3.392044 1.397788 23 H 2.173980 2.522523 3.396674 4.306054 2.172644 21 22 23 21 H 0.000000 22 C 2.171435 0.000000 23 H 2.510410 1.099326 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 8 0 -2.072226 -0.013389 0.280751 2 6 0 -1.436083 1.134170 -0.238310 3 8 0 -1.918664 2.207647 0.084428 4 6 0 -1.412798 -1.146497 -0.237165 5 8 0 -1.861088 -2.230797 0.099409 6 6 0 -0.287943 -0.696214 -1.102255 7 1 0 0.065228 -1.338308 -1.912899 8 6 0 -0.289649 0.713476 -1.094048 9 1 0 0.088040 1.354649 -1.893537 10 6 0 0.950904 0.763515 1.437067 11 1 0 1.648529 1.142091 2.237219 12 1 0 -0.068066 1.151391 1.714243 13 6 0 0.977376 -0.757455 1.439093 14 1 0 -0.016496 -1.153790 1.776049 15 1 0 1.742007 -1.109181 2.187382 16 6 0 1.355826 -1.346363 0.122930 17 1 0 1.179030 -2.428732 0.013049 18 6 0 1.382246 1.363551 0.145349 19 1 0 1.224670 2.443151 0.041223 20 6 0 2.311752 0.703236 -0.656143 21 1 0 2.928458 1.259780 -1.376482 22 6 0 2.301259 -0.694467 -0.667490 23 1 0 2.907095 -1.250454 -1.397120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208223 0.8814146 0.6754927 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 470.6599388629 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007649 -0.001084 0.001299 Ang= 0.90 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) = -0.501322500458E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 8 -0.001218313 -0.000012547 -0.000593478 2 6 -0.001685254 0.001587624 -0.000346136 3 8 0.000096512 0.000100393 0.000321925 4 6 -0.000404961 -0.001664029 -0.000144950 5 8 -0.000546728 -0.000173159 -0.000052719 6 6 0.000947148 0.001757794 0.001152237 7 1 -0.000747997 -0.000127478 -0.000561683 8 6 0.002779087 -0.000981093 -0.000515145 9 1 0.000694400 -0.001282941 -0.000784447 10 6 -0.001499690 -0.001714426 0.002037755 11 1 -0.000288344 0.000280839 -0.000180069 12 1 0.001223185 0.001419236 0.000399408 13 6 -0.000689657 -0.000697742 -0.000783995 14 1 0.001150386 0.000336993 -0.000179076 15 1 0.000889000 -0.000126559 0.000102317 16 6 0.001718161 0.000261838 0.000798922 17 1 -0.000220048 0.000530342 0.000587378 18 6 0.002410324 0.003556544 -0.001046996 19 1 -0.002312950 -0.003491308 -0.000503023 20 6 -0.000078380 0.001539815 0.000960099 21 1 0.000028311 0.000003222 -0.000072326 22 6 -0.002228249 -0.001050321 -0.000461782 23 1 -0.000015943 -0.000053038 -0.000134217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003556544 RMS 0.001185556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004194468 RMS 0.000787614 Search for a saddle point. Step number 19 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 11 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39267 -0.00433 0.00439 0.00485 0.00825 Eigenvalues --- 0.01190 0.01232 0.01331 0.01756 0.02174 Eigenvalues --- 0.02471 0.02678 0.02753 0.03035 0.03218 Eigenvalues --- 0.03509 0.03618 0.04024 0.04253 0.04624 Eigenvalues --- 0.05620 0.06043 0.06836 0.07045 0.07569 Eigenvalues --- 0.07738 0.08774 0.09012 0.09862 0.10369 Eigenvalues --- 0.10734 0.10774 0.11245 0.12293 0.17335 Eigenvalues --- 0.18398 0.19431 0.19983 0.21299 0.22812 Eigenvalues --- 0.24730 0.28985 0.29171 0.33306 0.35480 Eigenvalues --- 0.38224 0.39645 0.39808 0.40365 0.40805 Eigenvalues --- 0.41322 0.42421 0.42943 0.43357 0.46133 Eigenvalues --- 0.48828 0.57630 0.62890 0.70037 0.72962 Eigenvalues --- 0.89605 1.00641 1.09721 Eigenvectors required to have negative eigenvalues: A33 A26 R10 D31 R5 1 -0.38398 -0.35620 0.30979 -0.18553 -0.17708 R20 D18 R22 D27 D49 1 0.16358 0.15765 0.15666 -0.15581 0.14275 RFO step: Lambda0=2.256753163D-05 Lambda=-4.80419783D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.08603809 RMS(Int)= 0.00313849 Iteration 2 RMS(Cart)= 0.00396521 RMS(Int)= 0.00092636 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00092635 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66645 -0.00142 0.00000 -0.00690 -0.00655 2.65990 R2 2.66379 -0.00047 0.00000 -0.00198 -0.00146 2.66233 R3 2.30624 -0.00012 0.00000 0.00175 0.00175 2.30799 R4 2.81790 -0.00308 0.00000 -0.04249 -0.04259 2.77531 R5 4.50541 0.00081 0.00000 0.02136 0.02150 4.52691 R6 2.30667 -0.00057 0.00000 -0.00165 -0.00165 2.30502 R7 2.81337 -0.00029 0.00000 0.00391 0.00388 2.81725 R8 4.62992 0.00069 0.00000 0.09408 0.09393 4.72386 R9 2.06505 0.00028 0.00000 -0.00123 -0.00123 2.06382 R10 2.66397 0.00039 0.00000 0.00535 0.00507 2.66904 R11 2.06399 -0.00015 0.00000 0.00302 0.00302 2.06701 R12 2.12982 -0.00013 0.00000 -0.00512 -0.00512 2.12470 R13 2.12590 0.00004 0.00000 -0.01502 -0.01520 2.11070 R14 2.87465 0.00034 0.00000 0.00478 0.00409 2.87874 R15 2.81222 0.00104 0.00000 0.00287 0.00286 2.81508 R16 2.11987 0.00106 0.00000 0.01351 0.01350 2.13337 R17 2.12820 0.00002 0.00000 -0.00070 -0.00070 2.12749 R18 2.81710 -0.00002 0.00000 -0.00203 -0.00234 2.81476 R19 2.08286 0.00020 0.00000 -0.00067 -0.00067 2.08219 R20 2.63451 0.00169 0.00000 0.00407 0.00418 2.63869 R21 2.07113 0.00419 0.00000 0.06905 0.06905 2.14019 R22 2.63370 0.00063 0.00000 -0.00244 -0.00216 2.63154 R23 2.07780 -0.00001 0.00000 -0.00065 -0.00065 2.07716 R24 2.64144 -0.00121 0.00000 -0.00296 -0.00255 2.63889 R25 2.07743 -0.00001 0.00000 0.00057 0.00057 2.07799 A1 1.88356 0.00024 0.00000 -0.00348 -0.00308 1.88047 A2 2.02618 -0.00014 0.00000 -0.01295 -0.01078 2.01540 A3 1.90527 -0.00014 0.00000 0.00351 0.00246 1.90773 A4 1.53408 -0.00041 0.00000 0.11886 0.11748 1.65157 A5 2.35171 0.00027 0.00000 0.00951 0.00834 2.36005 A6 1.57476 -0.00030 0.00000 -0.10598 -0.10492 1.46984 A7 1.60168 0.00099 0.00000 0.00817 0.00841 1.61009 A8 2.02744 -0.00005 0.00000 0.00313 0.00543 2.03287 A9 1.90057 0.00013 0.00000 0.00313 0.00150 1.90207 A10 1.53788 -0.00065 0.00000 -0.11300 -0.11301 1.42487 A11 2.35517 -0.00008 0.00000 -0.00628 -0.00708 2.34809 A12 1.55088 -0.00062 0.00000 0.13001 0.13092 1.68180 A13 1.61859 0.00153 0.00000 -0.03410 -0.03456 1.58403 A14 2.09154 0.00116 0.00000 0.04554 0.04542 2.13696 A15 1.87355 -0.00154 0.00000 -0.01895 -0.01914 1.85441 A16 2.20468 0.00005 0.00000 -0.01946 -0.01897 2.18571 A17 1.86125 0.00133 0.00000 0.01717 0.01624 1.87749 A18 2.11801 -0.00186 0.00000 -0.06179 -0.06165 2.05635 A19 2.19241 0.00063 0.00000 0.01370 0.01270 2.20511 A20 1.84411 0.00006 0.00000 0.02980 0.03011 1.87422 A21 1.90089 0.00049 0.00000 0.01246 0.01374 1.91463 A22 1.87694 -0.00028 0.00000 0.00090 0.00091 1.87786 A23 1.93924 -0.00126 0.00000 -0.03915 -0.03990 1.89935 A24 1.91492 0.00125 0.00000 -0.00025 0.00026 1.91519 A25 1.98150 -0.00022 0.00000 0.00007 -0.00175 1.97975 A26 1.89173 0.00300 0.00000 -0.02176 -0.02314 1.86859 A27 1.91584 -0.00005 0.00000 0.01424 0.01364 1.92948 A28 1.90177 0.00034 0.00000 0.00325 0.00449 1.90626 A29 1.98038 0.00007 0.00000 0.00292 0.00105 1.98143 A30 1.86670 -0.00036 0.00000 -0.02596 -0.02587 1.84083 A31 1.92895 0.00046 0.00000 -0.00818 -0.00699 1.92196 A32 1.86595 -0.00051 0.00000 0.01181 0.01180 1.87775 A33 1.83077 0.00223 0.00000 0.02832 0.02637 1.85714 A34 2.02109 0.00015 0.00000 0.00924 0.00960 2.03069 A35 2.08060 -0.00018 0.00000 0.01419 0.01281 2.09341 A36 2.10766 -0.00005 0.00000 -0.00909 -0.00885 2.09881 A37 2.02413 -0.00001 0.00000 -0.00906 -0.00977 2.01436 A38 2.09607 -0.00012 0.00000 -0.01020 -0.01169 2.08438 A39 2.10360 -0.00003 0.00000 -0.00614 -0.00678 2.09682 A40 2.10716 0.00000 0.00000 0.00304 0.00318 2.11034 A41 2.06397 0.00001 0.00000 -0.00708 -0.00736 2.05660 A42 2.10021 -0.00004 0.00000 0.00288 0.00300 2.10321 A43 2.05789 0.00019 0.00000 0.00972 0.00928 2.06717 A44 2.11010 -0.00005 0.00000 -0.00636 -0.00616 2.10394 A45 2.10247 -0.00015 0.00000 -0.00401 -0.00378 2.09868 D1 3.10300 0.00033 0.00000 0.03064 0.03097 3.13397 D2 -0.03222 0.00071 0.00000 0.02115 0.02126 -0.01096 D3 -1.62296 -0.00020 0.00000 -0.02863 -0.02897 -1.65193 D4 -3.11907 -0.00001 0.00000 0.04180 0.04206 -3.07702 D5 0.02164 -0.00040 0.00000 0.02732 0.02744 0.04908 D6 1.63170 0.00100 0.00000 -0.04735 -0.04824 1.58346 D7 0.03071 -0.00075 0.00000 -0.06335 -0.06390 -0.03320 D8 2.70737 -0.00024 0.00000 -0.11568 -0.11459 2.59278 D9 -3.10282 -0.00026 0.00000 -0.07522 -0.07624 3.10412 D10 -0.42616 0.00024 0.00000 -0.12755 -0.12692 -0.55308 D11 1.57336 -0.00084 0.00000 0.06541 0.06373 1.63709 D12 -2.03316 -0.00033 0.00000 0.01309 0.01305 -2.02011 D13 1.81595 0.00027 0.00000 -0.06884 -0.06654 1.74942 D14 -2.44088 0.00015 0.00000 -0.07929 -0.08256 -2.52344 D15 -0.08851 0.00044 0.00000 -0.07449 -0.07459 -0.16310 D16 -2.68038 0.00061 0.00000 -0.07349 -0.07327 -2.75365 D17 -0.00234 -0.00008 0.00000 -0.06793 -0.06704 -0.06938 D18 0.46009 0.00012 0.00000 -0.09184 -0.09162 0.36848 D19 3.13814 -0.00057 0.00000 -0.08628 -0.08539 3.05275 D20 2.05046 0.00076 0.00000 0.05756 0.05807 2.10852 D21 -1.55468 0.00007 0.00000 0.06312 0.06429 -1.49039 D22 -1.83184 -0.00024 0.00000 -0.09608 -0.09975 -1.93159 D23 2.42280 -0.00024 0.00000 -0.09750 -0.09427 2.32853 D24 0.06764 -0.00016 0.00000 -0.09675 -0.09549 -0.02784 D25 -0.01677 0.00049 0.00000 0.07764 0.07756 0.06079 D26 -2.66794 0.00079 0.00000 0.15867 0.15923 -2.50871 D27 2.62260 0.00008 0.00000 0.10594 0.10604 2.72864 D28 -0.02857 0.00038 0.00000 0.18697 0.18771 0.15914 D29 2.77766 0.00047 0.00000 0.03086 0.03222 2.80988 D30 -1.44649 0.00044 0.00000 0.04272 0.04456 -1.40193 D31 0.75909 0.00016 0.00000 0.01407 0.01459 0.77367 D32 1.96776 -0.00007 0.00000 0.10717 0.10754 2.07531 D33 -0.07110 0.00019 0.00000 0.12850 0.12843 0.05733 D34 -2.14767 0.00055 0.00000 0.10953 0.10969 -2.03798 D35 -0.05656 0.00028 0.00000 0.08585 0.08604 0.02948 D36 -2.09541 0.00055 0.00000 0.10718 0.10692 -1.98849 D37 2.11119 0.00090 0.00000 0.08821 0.08818 2.19938 D38 -2.22485 -0.00022 0.00000 0.11704 0.11724 -2.10761 D39 2.01948 0.00004 0.00000 0.13837 0.13813 2.15761 D40 -0.05710 0.00040 0.00000 0.11940 0.11939 0.06229 D41 -1.20523 0.00010 0.00000 -0.00235 -0.00244 -1.20767 D42 1.57501 -0.00036 0.00000 -0.07781 -0.07757 1.49744 D43 0.79241 0.00066 0.00000 0.03313 0.03384 0.82625 D44 -2.71054 0.00020 0.00000 -0.04233 -0.04130 -2.75184 D45 2.97381 -0.00019 0.00000 -0.01867 -0.01928 2.95453 D46 -0.52913 -0.00065 0.00000 -0.09412 -0.09442 -0.62355 D47 1.45958 -0.00104 0.00000 0.05634 0.05398 1.51356 D48 -2.76285 -0.00086 0.00000 0.05306 0.05170 -2.71115 D49 -0.73778 -0.00142 0.00000 0.04815 0.04779 -0.68999 D50 -2.91974 -0.00048 0.00000 -0.06512 -0.06442 -2.98415 D51 0.62173 -0.00025 0.00000 -0.09982 -0.09941 0.52232 D52 -0.75912 -0.00013 0.00000 -0.05050 -0.05107 -0.81019 D53 2.78235 0.00009 0.00000 -0.08521 -0.08606 2.69629 D54 1.26643 -0.00061 0.00000 -0.07894 -0.07881 1.18761 D55 -1.47529 -0.00039 0.00000 -0.11365 -0.11380 -1.58909 D56 -0.61791 -0.00008 0.00000 0.03280 0.03282 -0.58509 D57 2.69367 -0.00003 0.00000 0.03746 0.03746 2.73112 D58 2.94381 0.00011 0.00000 -0.00830 -0.00811 2.93570 D59 -0.02780 0.00016 0.00000 -0.00363 -0.00347 -0.03127 D60 -2.72163 0.00025 0.00000 0.02071 0.02067 -2.70096 D61 0.58419 0.00045 0.00000 0.02839 0.02837 0.61255 D62 0.04205 -0.00023 0.00000 -0.05886 -0.05874 -0.01668 D63 -2.93531 -0.00002 0.00000 -0.05118 -0.05104 -2.98636 D64 0.00346 -0.00011 0.00000 0.00098 0.00101 0.00447 D65 2.97584 -0.00015 0.00000 -0.00391 -0.00386 2.97198 D66 -2.97459 0.00009 0.00000 0.00861 0.00865 -2.96594 D67 -0.00221 0.00006 0.00000 0.00371 0.00378 0.00158 Item Value Threshold Converged? Maximum Force 0.004194 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.402420 0.001800 NO RMS Displacement 0.085792 0.001200 NO Predicted change in Energy=-2.279121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.819798 0.756099 -3.484720 2 6 0 -10.124778 0.235103 -3.567292 3 8 0 -10.209755 -0.981536 -3.502265 4 6 0 -8.910109 2.158368 -3.586341 5 8 0 -7.855709 2.771376 -3.603330 6 6 0 -10.346899 2.546806 -3.671807 7 1 0 -10.672377 3.496772 -4.101184 8 6 0 -11.080704 1.340651 -3.711657 9 1 0 -11.992490 1.155304 -4.286736 10 6 0 -11.053319 1.035476 -0.911444 11 1 0 -11.502190 0.829585 0.098638 12 1 0 -10.446157 0.141964 -1.195235 13 6 0 -10.134513 2.247674 -0.827667 14 1 0 -9.076601 1.962654 -1.099825 15 1 0 -10.084912 2.602078 0.239765 16 6 0 -10.586803 3.395404 -1.662396 17 1 0 -9.882460 4.237173 -1.759319 18 6 0 -12.175307 1.208149 -1.876051 19 1 0 -12.765843 0.269938 -2.107716 20 6 0 -12.767393 2.460335 -2.019787 21 1 0 -13.803867 2.557753 -2.372541 22 6 0 -11.948371 3.585703 -1.906682 23 1 0 -12.335367 4.581016 -2.168912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407561 0.000000 3 O 2.225234 1.221336 0.000000 4 C 1.408844 2.274804 3.399287 0.000000 5 O 2.237158 3.403330 4.431264 1.219765 0.000000 6 C 2.360862 2.324700 3.535075 1.490823 2.502228 7 H 3.365021 3.350133 4.541803 2.271999 2.950878 8 C 2.346251 1.468629 2.488966 2.322896 3.529773 9 H 3.296752 2.202888 2.891302 3.316288 4.493517 10 C 3.418833 2.925117 3.390028 3.606842 4.525959 11 H 4.476727 3.961024 4.232854 4.697194 5.547247 12 H 2.874708 2.395540 2.576921 3.484640 4.407170 13 C 3.318615 3.399424 4.193678 3.019508 3.629259 14 H 2.685041 3.189279 3.965351 2.499757 2.900369 15 H 4.345106 4.483061 5.182728 4.026926 4.446053 16 C 3.661844 3.718816 4.762865 2.836041 3.408154 17 H 4.027920 4.398187 5.511797 2.933413 3.107516 18 C 3.748547 2.830509 3.361947 3.806511 4.907759 19 H 4.207585 3.017747 3.169312 4.540836 5.709945 20 C 4.542461 3.785477 4.537150 4.174197 5.170009 21 H 5.415150 4.511965 5.169186 5.057834 6.077916 22 C 4.503869 4.160485 5.140851 3.753609 4.504623 23 H 5.359158 5.072389 6.102299 4.428400 5.039811 6 7 8 9 10 6 C 0.000000 7 H 1.092125 0.000000 8 C 1.412398 2.228748 0.000000 9 H 2.241069 2.694365 1.093812 0.000000 10 C 3.225329 4.046916 2.816926 3.505567 0.000000 11 H 4.301140 5.043906 3.867452 4.424703 1.124342 12 H 3.453480 4.444148 2.858649 3.602136 1.116936 13 C 2.867703 3.544779 3.167865 4.075600 1.523366 14 H 2.927452 3.729366 3.350370 4.394386 2.191474 15 H 3.920725 4.470954 4.265739 5.120666 2.171943 16 C 2.194403 2.442393 2.943708 3.725744 2.520084 17 H 2.594350 2.580018 3.692865 4.509766 3.512928 18 C 2.891335 3.528145 2.141299 2.418185 1.489678 19 H 3.671757 4.332317 2.561005 2.475899 2.224827 20 C 2.931798 3.129777 2.638377 2.728120 2.489316 21 H 3.693080 3.698134 3.269585 2.985313 3.466648 22 C 2.599940 2.540061 3.008495 3.401977 2.880152 23 H 3.217252 2.770342 3.801869 4.042061 3.974384 11 12 13 14 15 11 H 0.000000 12 H 1.806139 0.000000 13 C 2.177053 2.160149 0.000000 14 H 2.933197 2.280285 1.128931 0.000000 15 H 2.273836 2.870869 1.125821 1.794452 0.000000 16 C 3.243857 3.289816 1.489505 2.156379 2.121197 17 H 4.205614 4.172132 2.211247 2.501555 2.590532 18 C 2.120329 2.142480 2.518841 3.282344 3.284732 19 H 2.603463 2.495985 3.531836 4.182301 4.258748 20 C 2.957670 3.382730 2.898005 3.836139 3.510180 21 H 3.793548 4.300732 3.993362 4.931631 4.544967 22 C 3.437525 3.823891 2.498935 3.395934 3.007861 23 H 4.461974 4.921620 3.476663 4.314896 3.844797 16 17 18 19 20 16 C 0.000000 17 H 1.101848 0.000000 18 C 2.711656 3.800758 0.000000 19 H 3.836022 4.916730 1.132538 0.000000 20 C 2.399386 3.398210 1.392550 2.192161 0.000000 21 H 3.399332 4.309747 2.172589 2.526207 1.099183 22 C 1.396337 2.171202 2.388557 3.420961 1.396439 23 H 2.172490 2.510527 3.389340 4.332949 2.169372 21 22 23 21 H 0.000000 22 C 2.171766 0.000000 23 H 2.508296 1.099627 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 8 0 -2.071812 0.083439 0.287984 2 6 0 -1.357141 1.169987 -0.250427 3 8 0 -1.748573 2.276043 0.088813 4 6 0 -1.495244 -1.100315 -0.213153 5 8 0 -2.040312 -2.145592 0.100090 6 6 0 -0.318507 -0.746817 -1.057478 7 1 0 0.074947 -1.417560 -1.824312 8 6 0 -0.280419 0.664031 -1.111559 9 1 0 0.013403 1.272049 -1.972028 10 6 0 1.077762 0.889131 1.346031 11 1 0 1.869606 1.275483 2.044501 12 1 0 0.115618 1.381973 1.626979 13 6 0 0.928356 -0.616680 1.521692 14 1 0 -0.117328 -0.874354 1.860268 15 1 0 1.606366 -0.962113 2.351421 16 6 0 1.278151 -1.395305 0.301032 17 1 0 1.042037 -2.471333 0.322963 18 6 0 1.462756 1.288936 -0.036386 19 1 0 1.399454 2.397969 -0.257022 20 6 0 2.328772 0.479064 -0.766672 21 1 0 2.948060 0.897210 -1.572799 22 6 0 2.234219 -0.902871 -0.589586 23 1 0 2.781180 -1.585402 -1.256041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203750 0.8785051 0.6752354 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 470.4707066797 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999029 0.032917 -0.004320 0.028954 Ang= 5.05 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) = -0.482187957429E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004546746 0.001890915 -0.000071450 2 6 0.009813877 -0.013072929 0.001908894 3 8 -0.000730111 -0.001551326 -0.000594905 4 6 -0.003138158 0.003787325 0.000814722 5 8 0.001393787 0.000216637 0.001086112 6 6 0.002904612 -0.001647966 0.000821610 7 1 0.002969977 -0.000301064 -0.001279498 8 6 -0.014053991 0.008618777 -0.001061867 9 1 -0.002763195 0.003172653 0.001289160 10 6 0.001607390 0.003626117 -0.002494295 11 1 0.000231199 -0.000011574 0.000351252 12 1 0.001568981 -0.005257575 0.000891504 13 6 0.002012817 0.001526253 0.000204965 14 1 -0.003260278 -0.000113774 -0.000942175 15 1 -0.000761120 0.000353039 0.000210907 16 6 -0.002919038 -0.002076968 -0.002856654 17 1 0.000351067 -0.000406604 0.000032331 18 6 -0.009199260 -0.018267587 -0.002195773 19 1 0.010032366 0.015305035 0.003139884 20 6 -0.000564411 0.003484757 -0.000548207 21 1 -0.000161030 0.000145984 0.000243416 22 6 0.000142961 0.000373809 0.000775613 23 1 -0.000025187 0.000206066 0.000274455 ------------------------------------------------------------------- Cartesian Forces: Max 0.018267587 RMS 0.004686958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018552345 RMS 0.002621785 Search for a saddle point. Step number 20 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 12 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39203 -0.00146 0.00135 0.00514 0.00833 Eigenvalues --- 0.01072 0.01209 0.01340 0.01774 0.02186 Eigenvalues --- 0.02484 0.02673 0.02752 0.03056 0.03219 Eigenvalues --- 0.03418 0.03616 0.04037 0.04264 0.04699 Eigenvalues --- 0.05751 0.06057 0.06900 0.07167 0.07582 Eigenvalues --- 0.07781 0.08815 0.09082 0.09866 0.10450 Eigenvalues --- 0.10755 0.10878 0.11289 0.12379 0.17807 Eigenvalues --- 0.18385 0.19915 0.20554 0.21490 0.23612 Eigenvalues --- 0.27118 0.29062 0.29612 0.33340 0.35599 Eigenvalues --- 0.38283 0.39636 0.39810 0.40371 0.40837 Eigenvalues --- 0.41399 0.42441 0.42956 0.43353 0.46121 Eigenvalues --- 0.48911 0.57739 0.63330 0.70135 0.73029 Eigenvalues --- 0.89723 1.00644 1.09751 Eigenvectors required to have negative eigenvalues: A33 A26 R10 D31 R5 1 -0.39283 -0.35605 0.31184 -0.17490 -0.17286 R20 R22 D18 D27 D49 1 0.16375 0.16130 0.15770 -0.14954 0.14533 RFO step: Lambda0=5.180023932D-05 Lambda=-3.98879043D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.04397512 RMS(Int)= 0.00217443 Iteration 2 RMS(Cart)= 0.00340853 RMS(Int)= 0.00040782 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00040781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65990 0.00460 0.00000 -0.00275 -0.00293 2.65697 R2 2.66233 0.00126 0.00000 0.00572 0.00519 2.66752 R3 2.30799 0.00156 0.00000 -0.00282 -0.00282 2.30517 R4 2.77531 0.01775 0.00000 0.08990 0.08988 2.86519 R5 4.52691 -0.00043 0.00000 -0.21913 -0.21904 4.30787 R6 2.30502 0.00130 0.00000 0.00114 0.00114 2.30616 R7 2.81725 -0.00275 0.00000 -0.01383 -0.01377 2.80348 R8 4.72386 -0.00236 0.00000 0.06903 0.06898 4.79284 R9 2.06382 -0.00064 0.00000 -0.00100 -0.00100 2.06282 R10 2.66904 0.00215 0.00000 -0.00413 -0.00404 2.66500 R11 2.06701 0.00109 0.00000 0.00163 0.00163 2.06864 R12 2.12470 0.00023 0.00000 -0.00295 -0.00295 2.12175 R13 2.11070 0.00408 0.00000 0.01215 0.01261 2.12332 R14 2.87874 -0.00045 0.00000 -0.00113 -0.00088 2.87786 R15 2.81508 0.00022 0.00000 0.00203 0.00212 2.81720 R16 2.13337 -0.00234 0.00000 0.00086 0.00060 2.13397 R17 2.12749 0.00028 0.00000 0.00247 0.00247 2.12997 R18 2.81476 0.00054 0.00000 -0.00918 -0.00932 2.80543 R19 2.08219 -0.00009 0.00000 -0.00079 -0.00079 2.08140 R20 2.63869 -0.00107 0.00000 -0.00617 -0.00621 2.63248 R21 2.14019 -0.01855 0.00000 -0.07614 -0.07614 2.06404 R22 2.63154 0.00338 0.00000 0.00967 0.00978 2.64132 R23 2.07716 0.00009 0.00000 0.00029 0.00029 2.07745 R24 2.63889 -0.00114 0.00000 -0.00484 -0.00476 2.63413 R25 2.07799 0.00013 0.00000 0.00066 0.00066 2.07865 A1 1.88047 0.00067 0.00000 0.01321 0.01248 1.89296 A2 2.01540 0.00124 0.00000 0.02231 0.02222 2.03762 A3 1.90773 -0.00198 0.00000 -0.01479 -0.01442 1.89331 A4 1.65157 -0.00027 0.00000 0.03665 0.03647 1.68804 A5 2.36005 0.00074 0.00000 -0.00760 -0.00818 2.35187 A6 1.46984 0.00023 0.00000 -0.03122 -0.03101 1.43883 A7 1.61009 -0.00032 0.00000 -0.01593 -0.01643 1.59366 A8 2.03287 -0.00093 0.00000 -0.01598 -0.01591 2.01696 A9 1.90207 0.00166 0.00000 0.00126 0.00124 1.90331 A10 1.42487 0.00107 0.00000 0.00878 0.00789 1.43277 A11 2.34809 -0.00072 0.00000 0.01429 0.01395 2.36205 A12 1.68180 0.00085 0.00000 0.01516 0.01532 1.69712 A13 1.58403 -0.00228 0.00000 -0.00316 -0.00287 1.58116 A14 2.13696 -0.00430 0.00000 -0.02062 -0.02197 2.11499 A15 1.85441 0.00502 0.00000 0.02388 0.02397 1.87838 A16 2.18571 -0.00027 0.00000 0.02475 0.02415 2.20986 A17 1.87749 -0.00530 0.00000 -0.02224 -0.02285 1.85464 A18 2.05635 0.00522 0.00000 0.00785 0.00573 2.06208 A19 2.20511 -0.00045 0.00000 -0.03205 -0.03312 2.17199 A20 1.87422 -0.00073 0.00000 -0.00152 -0.00161 1.87261 A21 1.91463 -0.00043 0.00000 0.01077 0.01066 1.92530 A22 1.87786 0.00006 0.00000 0.00927 0.00926 1.88712 A23 1.89935 0.00210 0.00000 -0.00193 -0.00174 1.89761 A24 1.91519 -0.00066 0.00000 -0.01815 -0.01818 1.89701 A25 1.97975 -0.00041 0.00000 0.00151 0.00128 1.98103 A26 1.86859 -0.00315 0.00000 0.09751 0.09794 1.96653 A27 1.92948 -0.00119 0.00000 -0.02488 -0.02525 1.90424 A28 1.90626 -0.00016 0.00000 -0.00119 -0.00125 1.90501 A29 1.98143 -0.00009 0.00000 0.00147 0.00152 1.98295 A30 1.84083 0.00016 0.00000 -0.00270 -0.00271 1.83812 A31 1.92196 0.00107 0.00000 0.03820 0.03841 1.96036 A32 1.87775 0.00025 0.00000 -0.01121 -0.01124 1.86651 A33 1.85714 0.00027 0.00000 -0.01496 -0.01547 1.84167 A34 2.03069 -0.00100 0.00000 0.00122 0.00131 2.03201 A35 2.09341 0.00105 0.00000 0.00658 0.00639 2.09980 A36 2.09881 -0.00021 0.00000 -0.00556 -0.00550 2.09331 A37 2.01436 0.00016 0.00000 -0.00605 -0.00687 2.00748 A38 2.08438 -0.00005 0.00000 0.00455 0.00412 2.08850 A39 2.09682 -0.00005 0.00000 -0.02415 -0.02473 2.07209 A40 2.11034 0.00018 0.00000 -0.00016 -0.00025 2.11009 A41 2.05660 -0.00006 0.00000 0.00161 0.00176 2.05837 A42 2.10321 -0.00009 0.00000 -0.00318 -0.00330 2.09991 A43 2.06717 -0.00054 0.00000 0.00029 0.00024 2.06741 A44 2.10394 0.00020 0.00000 -0.00162 -0.00171 2.10224 A45 2.09868 0.00035 0.00000 0.00463 0.00456 2.10325 D1 3.13397 -0.00035 0.00000 0.06084 0.06099 -3.08823 D2 -0.01096 -0.00081 0.00000 0.03909 0.03887 0.02791 D3 -1.65193 -0.00016 0.00000 0.04454 0.04537 -1.60656 D4 -3.07702 -0.00072 0.00000 -0.01588 -0.01645 -3.09346 D5 0.04908 0.00002 0.00000 -0.03865 -0.03866 0.01042 D6 1.58346 -0.00231 0.00000 -0.03916 -0.03916 1.54430 D7 -0.03320 0.00151 0.00000 -0.02389 -0.02383 -0.05703 D8 2.59278 0.00021 0.00000 -0.10986 -0.11002 2.48276 D9 3.10412 0.00092 0.00000 -0.05168 -0.05157 3.05255 D10 -0.55308 -0.00038 0.00000 -0.13765 -0.13776 -0.69084 D11 1.63709 0.00095 0.00000 0.00827 0.00806 1.64515 D12 -2.02011 -0.00034 0.00000 -0.07770 -0.07813 -2.09824 D13 1.74942 -0.00022 0.00000 -0.01844 -0.01822 1.73120 D14 -2.52344 0.00106 0.00000 -0.00001 -0.00048 -2.52391 D15 -0.16310 0.00182 0.00000 -0.00456 -0.00425 -0.16735 D16 -2.75365 -0.00059 0.00000 -0.04213 -0.04206 -2.79571 D17 -0.06938 0.00061 0.00000 0.02263 0.02212 -0.04727 D18 0.36848 0.00034 0.00000 -0.07116 -0.07101 0.29747 D19 3.05275 0.00154 0.00000 -0.00639 -0.00683 3.04592 D20 2.10852 -0.00087 0.00000 -0.05029 -0.04937 2.05915 D21 -1.49039 0.00034 0.00000 0.01448 0.01481 -1.47558 D22 -1.93159 0.00033 0.00000 -0.02259 -0.02199 -1.95358 D23 2.32853 0.00130 0.00000 -0.00523 -0.00483 2.32370 D24 -0.02784 0.00231 0.00000 -0.02116 -0.02061 -0.04845 D25 0.06079 -0.00133 0.00000 0.00052 0.00081 0.06161 D26 -2.50871 -0.00185 0.00000 0.08035 0.07887 -2.42984 D27 2.72864 -0.00139 0.00000 0.05232 0.05392 2.78256 D28 0.15914 -0.00190 0.00000 0.13214 0.13198 0.29112 D29 2.80988 0.00005 0.00000 0.00148 0.00156 2.81144 D30 -1.40193 0.00027 0.00000 0.01237 0.01238 -1.38955 D31 0.77367 0.00073 0.00000 0.00094 0.00103 0.77471 D32 2.07531 -0.00035 0.00000 -0.08475 -0.08460 1.99071 D33 0.05733 0.00022 0.00000 -0.06670 -0.06669 -0.00935 D34 -2.03798 0.00007 0.00000 -0.05255 -0.05253 -2.09051 D35 0.02948 -0.00044 0.00000 -0.08791 -0.08772 -0.05824 D36 -1.98849 0.00013 0.00000 -0.06986 -0.06980 -2.05830 D37 2.19938 -0.00002 0.00000 -0.05571 -0.05565 2.14373 D38 -2.10761 -0.00086 0.00000 -0.06422 -0.06407 -2.17168 D39 2.15761 -0.00028 0.00000 -0.04617 -0.04616 2.11145 D40 0.06229 -0.00043 0.00000 -0.03202 -0.03200 0.03029 D41 -1.20767 -0.00025 0.00000 0.12507 0.12521 -1.08246 D42 1.49744 -0.00014 0.00000 0.05864 0.05865 1.55609 D43 0.82625 -0.00143 0.00000 0.11876 0.11870 0.94495 D44 -2.75184 -0.00132 0.00000 0.05234 0.05215 -2.69969 D45 2.95453 0.00052 0.00000 0.10399 0.10419 3.05872 D46 -0.62355 0.00063 0.00000 0.03756 0.03764 -0.58591 D47 1.51356 0.00219 0.00000 0.00054 0.00045 1.51401 D48 -2.71115 0.00148 0.00000 -0.01517 -0.01509 -2.72624 D49 -0.68999 0.00238 0.00000 -0.01124 -0.01089 -0.70088 D50 -2.98415 0.00054 0.00000 0.01819 0.01821 -2.96594 D51 0.52232 0.00108 0.00000 0.01294 0.01293 0.53525 D52 -0.81019 -0.00026 0.00000 0.01625 0.01624 -0.79395 D53 2.69629 0.00028 0.00000 0.01100 0.01096 2.70724 D54 1.18761 0.00062 0.00000 0.02659 0.02662 1.21424 D55 -1.58909 0.00116 0.00000 0.02134 0.02134 -1.56775 D56 -0.58509 -0.00053 0.00000 0.01116 0.01118 -0.57392 D57 2.73112 -0.00061 0.00000 -0.01065 -0.01058 2.72054 D58 2.93570 0.00018 0.00000 0.00415 0.00416 2.93987 D59 -0.03127 0.00011 0.00000 -0.01766 -0.01760 -0.04886 D60 -2.70096 0.00006 0.00000 -0.02616 -0.02631 -2.72727 D61 0.61255 -0.00009 0.00000 -0.01456 -0.01470 0.59785 D62 -0.01668 0.00022 0.00000 -0.09074 -0.09046 -0.10714 D63 -2.98636 0.00007 0.00000 -0.07915 -0.07884 -3.06520 D64 0.00447 0.00002 0.00000 -0.01130 -0.01125 -0.00678 D65 2.97198 0.00009 0.00000 0.00980 0.00987 2.98185 D66 -2.96594 -0.00015 0.00000 -0.00006 -0.00002 -2.96596 D67 0.00158 -0.00009 0.00000 0.02104 0.02111 0.02268 Item Value Threshold Converged? Maximum Force 0.018552 0.000450 NO RMS Force 0.002622 0.000300 NO Maximum Displacement 0.192123 0.001800 NO RMS Displacement 0.043272 0.001200 NO Predicted change in Energy=-2.064345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.791875 0.744126 -3.507354 2 6 0 -10.086002 0.196102 -3.549407 3 8 0 -10.174518 -1.013431 -3.418213 4 6 0 -8.897807 2.148383 -3.604447 5 8 0 -7.839602 2.755553 -3.633511 6 6 0 -10.330764 2.520492 -3.699611 7 1 0 -10.637731 3.490189 -4.095895 8 6 0 -11.081282 1.326744 -3.722335 9 1 0 -11.951920 1.154844 -4.363236 10 6 0 -11.049236 1.034500 -0.941099 11 1 0 -11.458605 0.763877 0.068762 12 1 0 -10.435089 0.163450 -1.296902 13 6 0 -10.147977 2.257552 -0.835748 14 1 0 -9.087614 1.957641 -1.082502 15 1 0 -10.117728 2.603261 0.236629 16 6 0 -10.611737 3.409825 -1.648857 17 1 0 -9.912110 4.255053 -1.745057 18 6 0 -12.198236 1.221087 -1.872477 19 1 0 -12.814598 0.333128 -2.029405 20 6 0 -12.791295 2.480744 -1.995683 21 1 0 -13.829288 2.584540 -2.342582 22 6 0 -11.971189 3.602361 -1.884239 23 1 0 -12.359519 4.603824 -2.121336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406010 0.000000 3 O 2.238003 1.219844 0.000000 4 C 1.411590 2.286096 3.414929 0.000000 5 O 2.229030 3.406490 4.438854 1.220368 0.000000 6 C 2.358096 2.342063 3.548551 1.483538 2.503100 7 H 3.360718 3.384385 4.577818 2.251510 2.929678 8 C 2.372139 1.516191 2.528069 2.335926 3.543709 9 H 3.299562 2.250145 2.958656 3.300074 4.472798 10 C 3.430111 2.904135 3.330953 3.600389 4.529112 11 H 4.460992 3.911209 4.119066 4.686897 5.547141 12 H 2.814860 2.279628 2.439858 3.409979 4.349171 13 C 3.356628 3.408425 4.167633 3.039825 3.661158 14 H 2.727634 3.191461 3.932452 2.536260 2.949889 15 H 4.385393 4.486590 5.142136 4.055734 4.493443 16 C 3.724495 3.770478 4.784034 2.890177 3.471549 17 H 4.085000 4.445335 5.534008 2.987340 3.179630 18 C 3.808361 2.885172 3.387891 3.840889 4.945050 19 H 4.305294 3.126407 3.272925 4.595341 5.761240 20 C 4.614797 3.866815 4.591337 4.225852 5.222763 21 H 5.488110 4.601440 5.240203 5.109015 6.129606 22 C 4.572969 4.234302 5.185233 3.810360 4.565856 23 H 5.435660 5.161035 6.165199 4.495804 5.111988 6 7 8 9 10 6 C 0.000000 7 H 1.091596 0.000000 8 C 1.410258 2.239816 0.000000 9 H 2.221157 2.693028 1.094675 0.000000 10 C 3.214617 4.019015 2.796732 3.541235 0.000000 11 H 4.307941 5.044896 3.851183 4.476474 1.122782 12 H 3.367424 4.352312 2.766504 3.561747 1.123610 13 C 2.881711 3.519632 3.173303 4.112584 1.522900 14 H 2.951523 3.719154 3.367709 4.428539 2.172590 15 H 3.942870 4.452843 4.269816 5.159548 2.171581 16 C 2.252876 2.448495 2.976410 3.774770 2.516843 17 H 2.646556 2.576428 3.721772 4.541694 3.508756 18 C 2.917932 3.539433 2.163499 2.503785 1.490799 19 H 3.707234 4.356164 2.618716 2.620343 2.189254 20 C 2.993186 3.172965 2.690203 2.840400 2.497707 21 H 3.753039 3.752378 3.322244 3.106699 3.477854 22 C 2.675259 2.584979 3.057608 3.483696 2.886767 23 H 3.308636 2.846686 3.864757 4.133729 3.981190 11 12 13 14 15 11 H 0.000000 12 H 1.809181 0.000000 13 C 2.183335 2.163415 0.000000 14 H 2.893455 2.254059 1.129249 0.000000 15 H 2.282425 2.899158 1.127130 1.793897 0.000000 16 C 3.266258 3.270173 1.484571 2.180034 2.109419 17 H 4.227280 4.149165 2.207371 2.529205 2.588006 18 C 2.127088 2.135081 2.520443 3.292802 3.269136 19 H 2.535067 2.495479 3.498442 4.174456 4.190647 20 C 2.997604 3.377847 2.895236 3.850297 3.485138 21 H 3.840512 4.298338 3.991180 4.946138 4.519774 22 C 3.483381 3.811913 2.496387 3.415098 2.988578 23 H 4.511470 4.909180 3.471116 4.334377 3.819408 16 17 18 19 20 16 C 0.000000 17 H 1.101427 0.000000 18 C 2.712483 3.800995 0.000000 19 H 3.803088 4.887411 1.092245 0.000000 20 C 2.394567 3.391266 1.397725 2.148008 0.000000 21 H 3.393374 4.300225 2.177230 2.489283 1.099338 22 C 1.393049 2.164529 2.392103 3.379393 1.393921 23 H 2.168781 2.500607 3.395711 4.295858 2.170181 21 22 23 21 H 0.000000 22 C 2.167618 0.000000 23 H 2.507325 1.099974 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 8 0 -2.108189 0.075779 0.258749 2 6 0 -1.390563 1.171124 -0.253205 3 8 0 -1.749164 2.279657 0.108151 4 6 0 -1.507300 -1.111618 -0.212003 5 8 0 -2.062679 -2.148107 0.114406 6 6 0 -0.338708 -0.761279 -1.056125 7 1 0 0.076436 -1.474499 -1.770654 8 6 0 -0.279249 0.645199 -1.140460 9 1 0 -0.039668 1.201226 -2.052463 10 6 0 1.046491 0.921885 1.306490 11 1 0 1.774170 1.366729 2.036720 12 1 0 0.045687 1.393316 1.503075 13 6 0 0.930397 -0.580812 1.524779 14 1 0 -0.111881 -0.822377 1.886035 15 1 0 1.615388 -0.886206 2.366173 16 6 0 1.316676 -1.385652 0.338620 17 1 0 1.090015 -2.462628 0.382074 18 6 0 1.486270 1.290597 -0.069419 19 1 0 1.499801 2.362587 -0.278351 20 6 0 2.377034 0.461063 -0.756478 21 1 0 3.009053 0.857321 -1.563988 22 6 0 2.283171 -0.913784 -0.546712 23 1 0 2.855939 -1.614434 -1.171989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226177 0.8607794 0.6631465 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 468.9729983428 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007654 0.002614 -0.001007 Ang= 0.93 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) = -0.464339500937E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000279800 -0.002217767 0.001132118 2 6 -0.008368003 0.013699048 -0.001034642 3 8 0.000426128 0.000838047 -0.002796360 4 6 -0.001804309 -0.001019137 0.000363705 5 8 -0.000502894 0.000902556 0.001491276 6 6 -0.002715816 -0.004609337 0.001980492 7 1 0.000700251 -0.000871760 -0.001027627 8 6 0.013699194 -0.005249987 -0.004535957 9 1 -0.003923855 0.000244226 0.007276702 10 6 0.002971560 0.001381299 -0.005816905 11 1 0.000100370 0.000648317 0.000635122 12 1 -0.000004060 -0.002734515 0.004881472 13 6 0.001619734 -0.003223309 0.003739570 14 1 -0.003180259 0.003406828 -0.002565449 15 1 -0.000423685 0.000194784 0.000263845 16 6 -0.003862696 0.001767433 -0.001524268 17 1 0.000975107 -0.000546267 -0.000578025 18 6 -0.004951223 0.009802151 0.006921301 19 1 -0.001295086 -0.007153878 -0.005899160 20 6 0.002187080 -0.009246031 -0.003509553 21 1 -0.000347533 -0.000352050 0.000729319 22 6 0.008948732 0.004501843 0.000480487 23 1 0.000031066 -0.000162495 -0.000607464 ------------------------------------------------------------------- Cartesian Forces: Max 0.013699194 RMS 0.004231128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014548195 RMS 0.002824415 Search for a saddle point. Step number 21 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 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.39115 -0.00425 0.00275 0.00742 0.00842 Eigenvalues --- 0.01146 0.01239 0.01398 0.01773 0.02231 Eigenvalues --- 0.02487 0.02684 0.02784 0.03071 0.03235 Eigenvalues --- 0.03483 0.03634 0.04038 0.04357 0.04699 Eigenvalues --- 0.05769 0.06082 0.06930 0.07162 0.07599 Eigenvalues --- 0.07803 0.08865 0.09408 0.09909 0.10527 Eigenvalues --- 0.10771 0.10907 0.11324 0.12829 0.17912 Eigenvalues --- 0.18455 0.19918 0.20915 0.21538 0.23670 Eigenvalues --- 0.27837 0.29072 0.29933 0.33605 0.35760 Eigenvalues --- 0.38301 0.39654 0.39815 0.40381 0.40906 Eigenvalues --- 0.41445 0.42444 0.42988 0.43388 0.46152 Eigenvalues --- 0.48932 0.57797 0.64527 0.70340 0.73022 Eigenvalues --- 0.89801 1.00647 1.09784 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 D31 1 -0.39317 -0.35310 0.31416 -0.18761 -0.17436 R20 R22 D18 D10 D27 1 0.16377 0.16249 0.15183 -0.15069 -0.14946 RFO step: Lambda0=2.272599865D-04 Lambda=-5.80099329D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.03664697 RMS(Int)= 0.00144687 Iteration 2 RMS(Cart)= 0.00197529 RMS(Int)= 0.00023527 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00023527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65697 -0.00116 0.00000 0.00255 0.00220 2.65918 R2 2.66752 -0.00122 0.00000 -0.00048 -0.00087 2.66664 R3 2.30517 -0.00116 0.00000 -0.00015 -0.00015 2.30502 R4 2.86519 -0.01123 0.00000 -0.00945 -0.00948 2.85571 R5 4.30787 -0.00019 0.00000 0.21450 0.21470 4.52257 R6 2.30616 -0.00002 0.00000 0.00004 0.00004 2.30620 R7 2.80348 -0.00193 0.00000 0.00757 0.00763 2.81111 R8 4.79284 -0.00296 0.00000 -0.16761 -0.16779 4.62504 R9 2.06282 -0.00060 0.00000 0.00069 0.00069 2.06351 R10 2.66500 -0.00555 0.00000 0.00146 0.00151 2.66651 R11 2.06864 -0.00118 0.00000 -0.00125 -0.00125 2.06739 R12 2.12175 0.00038 0.00000 0.00293 0.00293 2.12468 R13 2.12332 -0.00176 0.00000 -0.00307 -0.00276 2.12056 R14 2.87786 -0.00044 0.00000 -0.00139 -0.00101 2.87686 R15 2.81720 0.00138 0.00000 -0.00148 -0.00147 2.81573 R16 2.13397 -0.00498 0.00000 -0.00379 -0.00384 2.13013 R17 2.12997 0.00030 0.00000 -0.00127 -0.00127 2.12870 R18 2.80543 0.00028 0.00000 0.00371 0.00369 2.80912 R19 2.08140 0.00025 0.00000 0.00026 0.00026 2.08166 R20 2.63248 -0.00538 0.00000 0.00114 0.00114 2.63362 R21 2.06404 0.00739 0.00000 -0.00111 -0.00111 2.06293 R22 2.64132 -0.00534 0.00000 -0.00131 -0.00129 2.64003 R23 2.07745 0.00006 0.00000 -0.00015 -0.00015 2.07730 R24 2.63413 0.00700 0.00000 0.00156 0.00158 2.63571 R25 2.07865 -0.00003 0.00000 -0.00014 -0.00014 2.07851 A1 1.89296 -0.00286 0.00000 -0.00255 -0.00277 1.89018 A2 2.03762 -0.00160 0.00000 -0.00007 -0.00008 2.03753 A3 1.89331 0.00312 0.00000 0.00228 0.00242 1.89573 A4 1.68804 0.00203 0.00000 -0.03118 -0.03125 1.65680 A5 2.35187 -0.00154 0.00000 -0.00179 -0.00203 2.34984 A6 1.43883 0.00089 0.00000 0.03388 0.03414 1.47297 A7 1.59366 -0.00355 0.00000 0.00144 0.00125 1.59491 A8 2.01696 0.00145 0.00000 0.00200 0.00187 2.01883 A9 1.90331 -0.00135 0.00000 0.00224 0.00235 1.90566 A10 1.43277 0.00360 0.00000 0.00812 0.00749 1.44025 A11 2.36205 -0.00004 0.00000 -0.00331 -0.00353 2.35852 A12 1.69712 0.00031 0.00000 -0.02771 -0.02754 1.66959 A13 1.58116 -0.00418 0.00000 0.00422 0.00432 1.58548 A14 2.11499 -0.00002 0.00000 -0.00358 -0.00431 2.11067 A15 1.87838 0.00089 0.00000 -0.00613 -0.00625 1.87213 A16 2.20986 -0.00076 0.00000 -0.01073 -0.01123 2.19863 A17 1.85464 0.00029 0.00000 0.00553 0.00520 1.85984 A18 2.06208 0.00105 0.00000 0.01906 0.01843 2.08052 A19 2.17199 -0.00024 0.00000 0.01263 0.01178 2.18377 A20 1.87261 0.00041 0.00000 0.00470 0.00464 1.87724 A21 1.92530 -0.00200 0.00000 -0.01072 -0.01104 1.91426 A22 1.88712 0.00218 0.00000 -0.01551 -0.01541 1.87171 A23 1.89761 0.00273 0.00000 0.00666 0.00733 1.90493 A24 1.89701 -0.00356 0.00000 0.01702 0.01667 1.91368 A25 1.98103 0.00021 0.00000 -0.00140 -0.00181 1.97922 A26 1.96653 -0.01455 0.00000 -0.07678 -0.07630 1.89024 A27 1.90424 0.00222 0.00000 0.01093 0.01138 1.91561 A28 1.90501 -0.00117 0.00000 -0.00027 -0.00034 1.90466 A29 1.98295 0.00099 0.00000 -0.00084 -0.00114 1.98181 A30 1.83812 0.00158 0.00000 0.00144 0.00126 1.83938 A31 1.96036 -0.00523 0.00000 -0.01950 -0.01958 1.94079 A32 1.86651 0.00169 0.00000 0.00869 0.00884 1.87535 A33 1.84167 -0.01176 0.00000 0.04936 0.04951 1.89119 A34 2.03201 -0.00046 0.00000 -0.00280 -0.00270 2.02931 A35 2.09980 0.00001 0.00000 0.00061 0.00048 2.10028 A36 2.09331 0.00086 0.00000 0.00114 0.00117 2.09448 A37 2.00748 0.00058 0.00000 0.00939 0.00917 2.01665 A38 2.08850 -0.00031 0.00000 -0.00759 -0.00789 2.08061 A39 2.07209 0.00138 0.00000 0.01783 0.01757 2.08966 A40 2.11009 -0.00085 0.00000 0.00131 0.00127 2.11136 A41 2.05837 0.00102 0.00000 -0.00203 -0.00201 2.05636 A42 2.09991 -0.00007 0.00000 0.00224 0.00222 2.10214 A43 2.06741 -0.00043 0.00000 -0.00043 -0.00042 2.06699 A44 2.10224 0.00030 0.00000 0.00072 0.00071 2.10295 A45 2.10325 0.00013 0.00000 -0.00131 -0.00130 2.10194 D1 -3.08823 -0.00108 0.00000 -0.04047 -0.04031 -3.12854 D2 0.02791 -0.00185 0.00000 -0.02672 -0.02663 0.00127 D3 -1.60656 0.00080 0.00000 -0.01790 -0.01756 -1.62412 D4 -3.09346 0.00011 0.00000 -0.00371 -0.00393 -3.09739 D5 0.01042 0.00123 0.00000 0.01653 0.01650 0.02692 D6 1.54430 -0.00177 0.00000 0.02354 0.02341 1.56771 D7 -0.05703 0.00177 0.00000 0.02703 0.02696 -0.03007 D8 2.48276 0.00311 0.00000 0.08102 0.08126 2.56403 D9 3.05255 0.00083 0.00000 0.04437 0.04418 3.09674 D10 -0.69084 0.00217 0.00000 0.09836 0.09849 -0.59235 D11 1.64515 0.00291 0.00000 -0.00527 -0.00548 1.63967 D12 -2.09824 0.00425 0.00000 0.04871 0.04882 -2.04942 D13 1.73120 0.00144 0.00000 -0.00172 -0.00127 1.72993 D14 -2.52391 -0.00030 0.00000 0.00324 0.00303 -2.52089 D15 -0.16735 -0.00136 0.00000 -0.00221 -0.00199 -0.16934 D16 -2.79571 -0.00011 0.00000 0.05138 0.05120 -2.74451 D17 -0.04727 -0.00003 0.00000 0.00123 0.00108 -0.04618 D18 0.29747 0.00136 0.00000 0.07756 0.07753 0.37500 D19 3.04592 0.00145 0.00000 0.02742 0.02741 3.07333 D20 2.05915 -0.00253 0.00000 0.04140 0.04185 2.10100 D21 -1.47558 -0.00244 0.00000 -0.00875 -0.00827 -1.48385 D22 -1.95358 0.00128 0.00000 0.00568 0.00555 -1.94803 D23 2.32370 -0.00043 0.00000 0.00043 0.00055 2.32425 D24 -0.04845 0.00038 0.00000 0.00703 0.00707 -0.04139 D25 0.06161 -0.00101 0.00000 -0.01675 -0.01662 0.04498 D26 -2.42984 -0.00305 0.00000 -0.07770 -0.07779 -2.50763 D27 2.78256 -0.00067 0.00000 -0.06824 -0.06789 2.71468 D28 0.29112 -0.00271 0.00000 -0.12919 -0.12905 0.16206 D29 2.81144 -0.00281 0.00000 0.01496 0.01462 2.82606 D30 -1.38955 -0.00347 0.00000 0.00850 0.00812 -1.38143 D31 0.77471 -0.00374 0.00000 0.02186 0.02157 0.79628 D32 1.99071 0.00225 0.00000 0.09652 0.09652 2.08723 D33 -0.00935 -0.00020 0.00000 0.08904 0.08901 0.07966 D34 -2.09051 -0.00216 0.00000 0.07877 0.07877 -2.01174 D35 -0.05824 0.00129 0.00000 0.09303 0.09296 0.03472 D36 -2.05830 -0.00116 0.00000 0.08556 0.08545 -1.97285 D37 2.14373 -0.00312 0.00000 0.07528 0.07521 2.21894 D38 -2.17168 0.00374 0.00000 0.06753 0.06753 -2.10415 D39 2.11145 0.00130 0.00000 0.06006 0.06001 2.17146 D40 0.03029 -0.00067 0.00000 0.04978 0.04978 0.08007 D41 -1.08246 -0.00237 0.00000 -0.11827 -0.11825 -1.20071 D42 1.55609 0.00137 0.00000 -0.07322 -0.07323 1.48286 D43 0.94495 -0.00261 0.00000 -0.11202 -0.11238 0.83257 D44 -2.69969 0.00113 0.00000 -0.06697 -0.06736 -2.76705 D45 3.05872 -0.00153 0.00000 -0.09234 -0.09213 2.96659 D46 -0.58591 0.00221 0.00000 -0.04729 -0.04711 -0.63302 D47 1.51401 0.00168 0.00000 0.01044 0.01045 1.52445 D48 -2.72624 0.00223 0.00000 0.01618 0.01630 -2.70994 D49 -0.70088 0.00254 0.00000 0.01754 0.01771 -0.68317 D50 -2.96594 0.00080 0.00000 -0.03148 -0.03160 -2.99755 D51 0.53525 -0.00061 0.00000 -0.02859 -0.02871 0.50654 D52 -0.79395 0.00035 0.00000 -0.03320 -0.03292 -0.82688 D53 2.70724 -0.00106 0.00000 -0.03031 -0.03003 2.67721 D54 1.21424 0.00050 0.00000 -0.03659 -0.03657 1.17766 D55 -1.56775 -0.00091 0.00000 -0.03370 -0.03368 -1.60143 D56 -0.57392 0.00112 0.00000 -0.00323 -0.00308 -0.57700 D57 2.72054 0.00112 0.00000 0.00431 0.00436 2.72490 D58 2.93987 -0.00006 0.00000 0.00057 0.00071 2.94058 D59 -0.04886 -0.00006 0.00000 0.00811 0.00815 -0.04071 D60 -2.72727 -0.00137 0.00000 0.02557 0.02542 -2.70185 D61 0.59785 -0.00197 0.00000 0.01607 0.01584 0.61369 D62 -0.10714 0.00226 0.00000 0.06951 0.06955 -0.03759 D63 -3.06520 0.00166 0.00000 0.06001 0.05996 -3.00524 D64 -0.00678 0.00019 0.00000 0.00935 0.00934 0.00255 D65 2.98185 0.00021 0.00000 0.00199 0.00208 2.98394 D66 -2.96596 -0.00031 0.00000 0.00001 -0.00010 -2.96606 D67 0.02268 -0.00029 0.00000 -0.00735 -0.00735 0.01533 Item Value Threshold Converged? Maximum Force 0.014548 0.000450 NO RMS Force 0.002824 0.000300 NO Maximum Displacement 0.165937 0.001800 NO RMS Displacement 0.037215 0.001200 NO Predicted change in Energy=-3.106072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.797698 0.737307 -3.490589 2 6 0 -10.096830 0.203275 -3.575513 3 8 0 -10.197383 -1.010098 -3.501765 4 6 0 -8.889785 2.142715 -3.577914 5 8 0 -7.827760 2.743820 -3.566624 6 6 0 -10.320999 2.532929 -3.688578 7 1 0 -10.609348 3.491219 -4.125513 8 6 0 -11.077743 1.342618 -3.728367 9 1 0 -11.982545 1.191668 -4.324534 10 6 0 -11.052670 1.041430 -0.918929 11 1 0 -11.491871 0.842179 0.096709 12 1 0 -10.448703 0.141289 -1.209092 13 6 0 -10.137682 2.256327 -0.852428 14 1 0 -9.090092 1.960843 -1.145446 15 1 0 -10.062372 2.603660 0.216495 16 6 0 -10.618082 3.406693 -1.662133 17 1 0 -9.924577 4.256835 -1.760891 18 6 0 -12.190045 1.208371 -1.866912 19 1 0 -12.768388 0.305489 -2.071945 20 6 0 -12.794313 2.461661 -1.992821 21 1 0 -13.836332 2.555971 -2.329970 22 6 0 -11.981513 3.589980 -1.885116 23 1 0 -12.378993 4.587665 -2.122628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407177 0.000000 3 O 2.238898 1.219763 0.000000 4 C 1.411127 2.284381 3.414066 0.000000 5 O 2.229946 3.406337 4.439732 1.220390 0.000000 6 C 2.363029 2.343144 3.550101 1.487577 2.505112 7 H 3.356969 3.372796 4.562963 2.252826 2.933973 8 C 2.370980 1.511177 2.522232 2.334513 3.542868 9 H 3.323426 2.256961 2.951529 3.320708 4.499538 10 C 3.433778 2.945094 3.407540 3.600153 4.506492 11 H 4.487569 3.979894 4.249194 4.686694 5.519236 12 H 2.878591 2.393242 2.577829 3.470915 4.381834 13 C 3.326090 3.410555 4.206196 2.999738 3.597257 14 H 2.661246 3.163510 3.950294 2.447468 2.840535 15 H 4.338796 4.488025 5.186804 3.998121 4.396035 16 C 3.712503 3.767575 4.803049 2.873129 3.442730 17 H 4.080293 4.444533 5.553886 2.973528 3.153812 18 C 3.790283 2.882895 3.400743 3.833046 4.927084 19 H 4.238561 3.067309 3.222611 4.548286 5.708707 20 C 4.603221 3.857672 4.590650 4.226060 5.217578 21 H 5.481096 4.590254 5.227992 5.118250 6.137389 22 C 4.566395 4.228385 5.192050 3.810370 4.560386 23 H 5.433439 5.151895 6.164121 4.502245 5.118458 6 7 8 9 10 6 C 0.000000 7 H 1.091960 0.000000 8 C 1.411058 2.234638 0.000000 9 H 2.228039 2.685743 1.094015 0.000000 10 C 3.229685 4.059579 2.825648 3.533466 0.000000 11 H 4.307897 5.061958 3.879839 4.462095 1.124331 12 H 3.447333 4.444474 2.861054 3.627939 1.122152 13 C 2.855497 3.529945 3.160634 4.073394 1.522366 14 H 2.882695 3.678449 3.317294 4.366293 2.179070 15 H 3.914267 4.465420 4.264170 5.128521 2.170355 16 C 2.226702 2.464846 2.956522 3.722429 2.517079 17 H 2.616291 2.578083 3.700461 4.494747 3.510032 18 C 2.926816 3.579284 2.172614 2.466422 1.490021 19 H 3.683030 4.362049 2.584116 2.544999 2.194252 20 C 2.999659 3.222179 2.685329 2.776461 2.490706 21 H 3.768809 3.809474 3.322282 3.045675 3.468954 22 C 2.669670 2.629062 3.043848 3.420915 2.879474 23 H 3.302950 2.888838 3.847335 4.066738 3.972884 11 12 13 14 15 11 H 0.000000 12 H 1.812336 0.000000 13 C 2.175891 2.167332 0.000000 14 H 2.926244 2.271707 1.127216 0.000000 15 H 2.271703 2.871380 1.126458 1.792603 0.000000 16 C 3.230134 3.301030 1.486522 2.166149 2.117290 17 H 4.191297 4.185321 2.207432 2.519269 2.581091 18 C 2.115976 2.145615 2.517853 3.270541 3.288527 19 H 2.573051 2.480405 3.494796 4.138654 4.223869 20 C 2.947069 3.391201 2.898335 3.832769 3.516354 21 H 3.784488 4.308490 3.994112 4.927887 4.552970 22 C 3.423126 3.834056 2.498957 3.400223 3.012092 23 H 4.443097 4.932629 3.474481 4.321105 3.843762 16 17 18 19 20 16 C 0.000000 17 H 1.101564 0.000000 18 C 2.710280 3.799568 0.000000 19 H 3.795949 4.878233 1.091657 0.000000 20 C 2.395500 3.392908 1.397043 2.157780 0.000000 21 H 3.395125 4.303327 2.177317 2.504347 1.099258 22 C 1.393650 2.165898 2.390790 3.382596 1.394757 23 H 2.169691 2.502891 3.394218 4.300143 2.170077 21 22 23 21 H 0.000000 22 C 2.169660 0.000000 23 H 2.508906 1.099899 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 8 0 -2.098325 0.066024 0.273083 2 6 0 -1.398062 1.170131 -0.247230 3 8 0 -1.784188 2.275565 0.094450 4 6 0 -1.497174 -1.111926 -0.219188 5 8 0 -2.032546 -2.157177 0.112743 6 6 0 -0.331720 -0.747719 -1.068869 7 1 0 0.046545 -1.435832 -1.827679 8 6 0 -0.280834 0.661165 -1.128373 9 1 0 0.014452 1.243793 -2.005994 10 6 0 1.059315 0.879074 1.349691 11 1 0 1.839556 1.256698 2.065753 12 1 0 0.086787 1.369860 1.619033 13 6 0 0.915105 -0.629240 1.497306 14 1 0 -0.139430 -0.882957 1.804225 15 1 0 1.566394 -0.980988 2.346425 16 6 0 1.318391 -1.386086 0.283101 17 1 0 1.101253 -2.466029 0.287220 18 6 0 1.472602 1.303039 -0.017646 19 1 0 1.422131 2.375842 -0.213252 20 6 0 2.371199 0.509552 -0.735023 21 1 0 3.006138 0.942970 -1.520751 22 6 0 2.288987 -0.873639 -0.575737 23 1 0 2.869798 -1.544756 -1.225382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223387 0.8627483 0.6642148 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 469.1177155161 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.010072 0.000163 -0.003123 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488475936415E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001323210 -0.001416636 -0.000088777 2 6 -0.008020574 0.012463241 0.000240195 3 8 0.000531471 0.001046263 -0.001213794 4 6 -0.002435765 0.000015860 0.001448101 5 8 -0.000558745 0.000588990 0.000662841 6 6 -0.001379522 -0.006885769 -0.000477239 7 1 0.000588336 -0.000074916 0.000798376 8 6 0.011490243 -0.003965126 -0.001990798 9 1 -0.001699981 -0.000100155 0.004781948 10 6 0.002050245 0.001621958 -0.003834645 11 1 0.000677209 -0.000459816 0.000517708 12 1 -0.000032808 -0.002223867 0.002002718 13 6 0.001471354 -0.001073809 0.002195865 14 1 -0.001906075 0.001483318 -0.001353508 15 1 -0.000671143 0.000416820 0.000210000 16 6 -0.003318106 0.001374583 -0.001234619 17 1 0.000792786 -0.000400060 -0.000392701 18 6 -0.002547075 0.008444651 0.004127762 19 1 -0.002430269 -0.006461934 -0.003764702 20 6 0.001887191 -0.007447839 -0.002593156 21 1 -0.000069617 -0.000239406 0.000153731 22 6 0.006888613 0.003408782 0.000174419 23 1 0.000015440 -0.000115132 -0.000369725 ------------------------------------------------------------------- Cartesian Forces: Max 0.012463241 RMS 0.003423110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012484642 RMS 0.002471811 Search for a saddle point. Step number 22 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 12 13 15 16 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.39037 -0.00814 0.00272 0.00533 0.00896 Eigenvalues --- 0.01019 0.01232 0.01359 0.01681 0.02289 Eigenvalues --- 0.02474 0.02671 0.02826 0.03079 0.03212 Eigenvalues --- 0.03432 0.03617 0.04086 0.04382 0.04702 Eigenvalues --- 0.05670 0.06086 0.06917 0.07167 0.07584 Eigenvalues --- 0.07820 0.08833 0.09501 0.09953 0.10536 Eigenvalues --- 0.10772 0.10918 0.11309 0.13435 0.17975 Eigenvalues --- 0.18523 0.19925 0.21356 0.21807 0.23772 Eigenvalues --- 0.28420 0.29065 0.30267 0.33861 0.36165 Eigenvalues --- 0.38326 0.39712 0.39829 0.40381 0.41011 Eigenvalues --- 0.41592 0.42464 0.43031 0.43466 0.46189 Eigenvalues --- 0.49078 0.57925 0.66542 0.70972 0.73051 Eigenvalues --- 0.89872 1.00664 1.09836 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 D31 1 -0.38917 -0.34749 0.31244 -0.17556 -0.17209 R22 R20 D10 D18 D27 1 0.16438 0.16365 -0.16081 0.15520 -0.14997 RFO step: Lambda0=1.569500806D-04 Lambda=-8.39921380D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.03421596 RMS(Int)= 0.00510200 Iteration 2 RMS(Cart)= 0.00761810 RMS(Int)= 0.00035365 Iteration 3 RMS(Cart)= 0.00001290 RMS(Int)= 0.00035355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65918 -0.00160 0.00000 -0.00149 -0.00177 2.65741 R2 2.66664 -0.00168 0.00000 0.00061 0.00034 2.66698 R3 2.30502 -0.00116 0.00000 0.00112 0.00112 2.30614 R4 2.85571 -0.01111 0.00000 -0.03861 -0.03850 2.81721 R5 4.52257 -0.00167 0.00000 0.01666 0.01651 4.53908 R6 2.30620 -0.00019 0.00000 0.00050 0.00050 2.30670 R7 2.81111 -0.00307 0.00000 -0.01616 -0.01629 2.79482 R8 4.62504 -0.00274 0.00000 -0.26188 -0.26174 4.36331 R9 2.06351 -0.00054 0.00000 -0.00036 -0.00036 2.06314 R10 2.66651 -0.00588 0.00000 -0.01536 -0.01540 2.65112 R11 2.06739 -0.00119 0.00000 -0.00127 -0.00127 2.06612 R12 2.12468 0.00028 0.00000 -0.00020 -0.00020 2.12448 R13 2.12056 -0.00125 0.00000 0.00940 0.00943 2.12999 R14 2.87686 0.00002 0.00000 -0.00019 0.00008 2.87694 R15 2.81573 0.00132 0.00000 0.00484 0.00481 2.82054 R16 2.13013 -0.00369 0.00000 -0.00100 -0.00076 2.12937 R17 2.12870 0.00028 0.00000 -0.00129 -0.00129 2.12741 R18 2.80912 0.00031 0.00000 -0.00095 -0.00102 2.80810 R19 2.08166 0.00023 0.00000 0.00199 0.00199 2.08365 R20 2.63362 -0.00426 0.00000 -0.00781 -0.00778 2.62584 R21 2.06293 0.00734 0.00000 0.01948 0.01948 2.08241 R22 2.64003 -0.00439 0.00000 -0.00334 -0.00326 2.63676 R23 2.07730 0.00000 0.00000 0.00016 0.00016 2.07746 R24 2.63571 0.00541 0.00000 0.00576 0.00587 2.64158 R25 2.07851 -0.00003 0.00000 -0.00038 -0.00038 2.07813 A1 1.89018 -0.00219 0.00000 -0.00522 -0.00696 1.88323 A2 2.03753 -0.00141 0.00000 -0.01166 -0.01126 2.02627 A3 1.89573 0.00230 0.00000 0.00858 0.00807 1.90380 A4 1.65680 0.00216 0.00000 0.01947 0.01926 1.67606 A5 2.34984 -0.00091 0.00000 0.00296 0.00302 2.35286 A6 1.47297 0.00029 0.00000 -0.03175 -0.03167 1.44131 A7 1.59491 -0.00284 0.00000 0.00965 0.00975 1.60466 A8 2.01883 0.00146 0.00000 0.00356 0.00432 2.02315 A9 1.90566 -0.00160 0.00000 -0.00972 -0.01074 1.89493 A10 1.44025 0.00285 0.00000 0.05254 0.05323 1.49348 A11 2.35852 0.00015 0.00000 0.00602 0.00624 2.36475 A12 1.66959 0.00027 0.00000 -0.05432 -0.05427 1.61532 A13 1.58548 -0.00327 0.00000 0.02144 0.02140 1.60688 A14 2.11067 -0.00041 0.00000 -0.02503 -0.02562 2.08505 A15 1.87213 0.00105 0.00000 0.01228 0.01115 1.88328 A16 2.19863 -0.00037 0.00000 0.03604 0.03648 2.23511 A17 1.85984 0.00045 0.00000 -0.00285 -0.00325 1.85659 A18 2.08052 0.00034 0.00000 0.01292 0.01320 2.09371 A19 2.18377 -0.00025 0.00000 -0.00979 -0.00957 2.17420 A20 1.87724 0.00011 0.00000 -0.01937 -0.01946 1.85778 A21 1.91426 -0.00166 0.00000 0.00203 0.00185 1.91611 A22 1.87171 0.00214 0.00000 0.01664 0.01669 1.88840 A23 1.90493 0.00259 0.00000 0.01723 0.01752 1.92245 A24 1.91368 -0.00323 0.00000 -0.01583 -0.01576 1.89792 A25 1.97922 0.00001 0.00000 -0.00201 -0.00216 1.97706 A26 1.89024 -0.01248 0.00000 -0.03572 -0.03537 1.85487 A27 1.91561 0.00147 0.00000 -0.02471 -0.02419 1.89143 A28 1.90466 -0.00106 0.00000 0.00619 0.00598 1.91065 A29 1.98181 0.00082 0.00000 0.00353 0.00310 1.98491 A30 1.83938 0.00137 0.00000 0.01768 0.01758 1.85696 A31 1.94079 -0.00390 0.00000 -0.00507 -0.00533 1.93545 A32 1.87535 0.00137 0.00000 0.00459 0.00479 1.88014 A33 1.89119 -0.01090 0.00000 0.05557 0.05619 1.94738 A34 2.02931 -0.00043 0.00000 -0.01321 -0.01313 2.01618 A35 2.10028 0.00008 0.00000 0.01198 0.01168 2.11197 A36 2.09448 0.00073 0.00000 0.00665 0.00674 2.10122 A37 2.01665 0.00042 0.00000 0.00095 0.00108 2.01773 A38 2.08061 -0.00010 0.00000 -0.00023 -0.00047 2.08014 A39 2.08966 0.00069 0.00000 -0.00413 -0.00405 2.08561 A40 2.11136 -0.00071 0.00000 -0.00308 -0.00308 2.10828 A41 2.05636 0.00095 0.00000 0.00664 0.00662 2.06298 A42 2.10214 -0.00016 0.00000 -0.00465 -0.00464 2.09749 A43 2.06699 -0.00035 0.00000 -0.00265 -0.00273 2.06426 A44 2.10295 0.00022 0.00000 0.00326 0.00326 2.10621 A45 2.10194 0.00014 0.00000 0.00113 0.00115 2.10309 D1 -3.12854 -0.00053 0.00000 0.08085 0.08089 -3.04765 D2 0.00127 -0.00124 0.00000 0.07215 0.07232 0.07360 D3 -1.62412 0.00080 0.00000 0.05436 0.05430 -1.56983 D4 -3.09739 0.00004 0.00000 -0.08851 -0.08775 3.09804 D5 0.02692 0.00080 0.00000 -0.09530 -0.09460 -0.06768 D6 1.56771 -0.00146 0.00000 -0.05253 -0.05245 1.51526 D7 -0.03007 0.00118 0.00000 -0.02086 -0.02104 -0.05111 D8 2.56403 0.00192 0.00000 -0.02445 -0.02447 2.53956 D9 3.09674 0.00029 0.00000 -0.03191 -0.03200 3.06473 D10 -0.59235 0.00104 0.00000 -0.03551 -0.03544 -0.62779 D11 1.63967 0.00262 0.00000 0.00350 0.00328 1.64295 D12 -2.04942 0.00337 0.00000 -0.00010 -0.00015 -2.04957 D13 1.72993 0.00127 0.00000 0.00196 0.00161 1.73154 D14 -2.52089 -0.00027 0.00000 -0.01258 -0.01290 -2.53379 D15 -0.16934 -0.00088 0.00000 -0.00869 -0.00884 -0.17818 D16 -2.74451 -0.00054 0.00000 0.02328 0.02401 -2.72050 D17 -0.04618 -0.00006 0.00000 0.08178 0.08193 0.03575 D18 0.37500 0.00044 0.00000 0.01451 0.01513 0.39013 D19 3.07333 0.00093 0.00000 0.07301 0.07305 -3.13681 D20 2.10100 -0.00247 0.00000 -0.04016 -0.03965 2.06135 D21 -1.48385 -0.00199 0.00000 0.01833 0.01827 -1.46559 D22 -1.94803 0.00128 0.00000 -0.02024 -0.02076 -1.96879 D23 2.32425 -0.00031 0.00000 -0.03169 -0.03111 2.29314 D24 -0.04139 0.00002 0.00000 -0.03451 -0.03420 -0.07559 D25 0.04498 -0.00063 0.00000 -0.03562 -0.03604 0.00894 D26 -2.50763 -0.00169 0.00000 -0.04111 -0.04172 -2.54935 D27 2.71468 -0.00010 0.00000 0.00625 0.00719 2.72187 D28 0.16206 -0.00116 0.00000 0.00077 0.00152 0.16358 D29 2.82606 -0.00252 0.00000 0.01370 0.01348 2.83954 D30 -1.38143 -0.00301 0.00000 0.01459 0.01404 -1.36739 D31 0.79628 -0.00342 0.00000 0.01309 0.01243 0.80871 D32 2.08723 0.00132 0.00000 0.04666 0.04658 2.13380 D33 0.07966 -0.00054 0.00000 0.03564 0.03565 0.11531 D34 -2.01174 -0.00207 0.00000 0.02318 0.02325 -1.98849 D35 0.03472 0.00063 0.00000 0.05883 0.05882 0.09354 D36 -1.97285 -0.00123 0.00000 0.04782 0.04789 -1.92496 D37 2.21894 -0.00276 0.00000 0.03535 0.03549 2.25443 D38 -2.10415 0.00288 0.00000 0.06796 0.06779 -2.03636 D39 2.17146 0.00103 0.00000 0.05694 0.05686 2.22833 D40 0.08007 -0.00051 0.00000 0.04448 0.04446 0.12452 D41 -1.20071 -0.00110 0.00000 0.00990 0.00988 -1.19083 D42 1.48286 0.00134 0.00000 0.00123 0.00120 1.48406 D43 0.83257 -0.00147 0.00000 -0.01214 -0.01232 0.82025 D44 -2.76705 0.00097 0.00000 -0.02081 -0.02100 -2.78805 D45 2.96659 -0.00051 0.00000 -0.00294 -0.00280 2.96379 D46 -0.63302 0.00194 0.00000 -0.01162 -0.01149 -0.64451 D47 1.52445 0.00172 0.00000 0.01778 0.01852 1.54297 D48 -2.70994 0.00196 0.00000 0.02246 0.02286 -2.68708 D49 -0.68317 0.00242 0.00000 0.03539 0.03589 -0.64728 D50 -2.99755 0.00059 0.00000 -0.03119 -0.03144 -3.02898 D51 0.50654 -0.00066 0.00000 -0.04835 -0.04856 0.45798 D52 -0.82688 0.00008 0.00000 -0.06546 -0.06530 -0.89217 D53 2.67721 -0.00116 0.00000 -0.08262 -0.08242 2.59479 D54 1.17766 0.00045 0.00000 -0.04437 -0.04433 1.13333 D55 -1.60143 -0.00080 0.00000 -0.06153 -0.06145 -1.66289 D56 -0.57700 0.00101 0.00000 0.01866 0.01885 -0.55815 D57 2.72490 0.00095 0.00000 0.00632 0.00645 2.73134 D58 2.94058 -0.00004 0.00000 0.00488 0.00491 2.94549 D59 -0.04071 -0.00010 0.00000 -0.00745 -0.00749 -0.04820 D60 -2.70185 -0.00123 0.00000 -0.02706 -0.02709 -2.72894 D61 0.61369 -0.00171 0.00000 -0.01952 -0.01963 0.59406 D62 -0.03759 0.00124 0.00000 -0.03471 -0.03472 -0.07231 D63 -3.00524 0.00075 0.00000 -0.02716 -0.02725 -3.03249 D64 0.00255 0.00021 0.00000 0.01493 0.01496 0.01751 D65 2.98394 0.00028 0.00000 0.02746 0.02754 3.01148 D66 -2.96606 -0.00021 0.00000 0.02227 0.02223 -2.94383 D67 0.01533 -0.00014 0.00000 0.03481 0.03481 0.05014 Item Value Threshold Converged? Maximum Force 0.012485 0.000450 NO RMS Force 0.002472 0.000300 NO Maximum Displacement 0.227320 0.001800 NO RMS Displacement 0.038426 0.001200 NO Predicted change in Energy=-2.329583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.821086 0.729760 -3.529259 2 6 0 -10.130670 0.219403 -3.574347 3 8 0 -10.238307 -0.992228 -3.476218 4 6 0 -8.904259 2.138611 -3.530859 5 8 0 -7.843035 2.735817 -3.446332 6 6 0 -10.324278 2.526460 -3.673793 7 1 0 -10.574562 3.506330 -4.085100 8 6 0 -11.090652 1.351924 -3.709736 9 1 0 -12.005140 1.225499 -4.295508 10 6 0 -11.036762 1.048538 -0.919340 11 1 0 -11.461090 0.859986 0.104514 12 1 0 -10.447910 0.127876 -1.195168 13 6 0 -10.121657 2.264645 -0.881962 14 1 0 -9.099543 1.951034 -1.237828 15 1 0 -9.996080 2.607210 0.183052 16 6 0 -10.626976 3.417683 -1.671456 17 1 0 -9.937357 4.273808 -1.756561 18 6 0 -12.173594 1.194980 -1.875333 19 1 0 -12.757516 0.279834 -2.064723 20 6 0 -12.783227 2.441512 -2.021655 21 1 0 -13.816483 2.523187 -2.388083 22 6 0 -11.986524 3.584213 -1.905341 23 1 0 -12.399017 4.577762 -2.133470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406238 0.000000 3 O 2.230823 1.220355 0.000000 4 C 1.411305 2.278011 3.403649 0.000000 5 O 2.233322 3.403234 4.431314 1.220654 0.000000 6 C 2.347042 2.317301 3.525279 1.478956 2.500427 7 H 3.330612 3.355860 4.552014 2.228845 2.909116 8 C 2.360209 1.490805 2.505209 2.330491 3.539994 9 H 3.312264 2.246317 2.951482 3.321736 4.508357 10 C 3.438388 2.925325 3.367474 3.543425 4.408230 11 H 4.493426 3.964137 4.212783 4.624738 5.405328 12 H 2.908057 2.401980 2.549854 3.446936 4.319082 13 C 3.324987 3.381129 4.165453 2.917978 3.462675 14 H 2.611456 3.085626 3.869104 2.308963 2.659359 15 H 4.322809 4.453962 5.138568 3.899332 4.221915 16 C 3.733309 3.754504 4.780747 2.839217 3.371269 17 H 4.116891 4.447461 5.547876 2.962176 3.099505 18 C 3.767122 2.830536 3.330473 3.784145 4.857567 19 H 4.224071 3.030336 3.155451 4.522410 5.665053 20 C 4.571819 3.792714 4.514748 4.173229 5.149935 21 H 5.428872 4.505536 5.132789 5.058041 6.070189 22 C 4.561250 4.189477 5.144679 3.772589 4.501437 23 H 5.436628 5.120235 6.123432 4.485029 5.086584 6 7 8 9 10 6 C 0.000000 7 H 1.091769 0.000000 8 C 1.402910 2.246934 0.000000 9 H 2.214572 2.700558 1.093344 0.000000 10 C 3.206072 4.034403 2.807357 3.516758 0.000000 11 H 4.283116 5.034077 3.863642 4.448572 1.124226 12 H 3.451387 4.447662 2.869575 3.638935 1.127141 13 C 2.811392 3.465111 3.125430 4.034803 1.522410 14 H 2.786578 3.563928 3.230135 4.279989 2.160729 15 H 3.871626 4.400020 4.234103 5.099309 2.174338 16 C 2.212523 2.415840 2.938866 3.686551 2.519216 17 H 2.622730 2.533209 3.698971 4.473720 3.508846 18 C 2.902976 3.575235 2.135984 2.426223 1.492567 19 H 3.681995 4.388335 2.575632 2.537076 2.205403 20 C 2.963648 3.204660 2.627096 2.693422 2.491108 21 H 3.721365 3.788996 3.247888 2.933126 3.472556 22 C 2.647513 2.598279 3.006915 3.358091 2.881648 23 H 3.299238 2.878447 3.821316 4.008393 3.973068 11 12 13 14 15 11 H 0.000000 12 H 1.803245 0.000000 13 C 2.177219 2.184107 0.000000 14 H 2.927315 2.267999 1.126814 0.000000 15 H 2.281494 2.872410 1.125778 1.803675 0.000000 16 C 3.223605 3.328925 1.485982 2.161513 2.119928 17 H 4.176068 4.214805 2.199005 2.523152 2.557947 18 C 2.130652 2.139935 2.518216 3.229213 3.312538 19 H 2.592853 2.472549 3.505161 4.105780 4.253787 20 C 2.961396 3.389646 2.900713 3.797958 3.557581 21 H 3.811451 4.302075 3.998372 4.888759 4.605787 22 C 3.425932 3.849408 2.503256 3.383416 3.045946 23 H 4.439610 4.948607 3.478957 4.311426 3.876010 16 17 18 19 20 16 C 0.000000 17 H 1.102618 0.000000 18 C 2.715511 3.807104 0.000000 19 H 3.813129 4.898989 1.101965 0.000000 20 C 2.392691 3.395079 1.395315 2.162260 0.000000 21 H 3.389194 4.302454 2.173966 2.501720 1.099344 22 C 1.389535 2.167202 2.396732 3.396873 1.397866 23 H 2.167803 2.508828 3.400097 4.313401 2.173403 21 22 23 21 H 0.000000 22 C 2.169692 0.000000 23 H 2.509047 1.099696 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 8 0 -2.117231 0.049592 0.202017 2 6 0 -1.385797 1.158773 -0.258663 3 8 0 -1.771839 2.252063 0.122066 4 6 0 -1.455551 -1.118042 -0.234554 5 8 0 -1.945174 -2.175856 0.127795 6 6 0 -0.309663 -0.721419 -1.081277 7 1 0 0.081515 -1.424513 -1.819248 8 6 0 -0.260045 0.680301 -1.110862 9 1 0 0.062426 1.271649 -1.972094 10 6 0 1.012117 0.841180 1.386532 11 1 0 1.775707 1.193632 2.132583 12 1 0 0.039825 1.338069 1.666165 13 6 0 0.870537 -0.672337 1.469926 14 1 0 -0.205941 -0.916370 1.696537 15 1 0 1.473567 -1.058357 2.338672 16 6 0 1.329540 -1.383994 0.248860 17 1 0 1.138604 -2.469822 0.231859 18 6 0 1.424772 1.321400 0.034918 19 1 0 1.370256 2.410982 -0.120539 20 6 0 2.333363 0.566134 -0.707335 21 1 0 2.946069 1.033780 -1.491207 22 6 0 2.289171 -0.825826 -0.586821 23 1 0 2.901250 -1.462467 -1.242092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264771 0.8844528 0.6765702 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 471.0832150275 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.009459 0.004871 -0.006137 Ang= -1.41 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) = -0.486682248443E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002634292 -0.001134842 0.003673121 2 6 -0.000608623 -0.002975771 0.000287402 3 8 -0.000219008 -0.001053816 -0.001940251 4 6 0.004790762 -0.002429203 -0.004851509 5 8 -0.000137384 0.000322641 0.000339329 6 6 0.000332780 0.011737240 0.002642656 7 1 -0.001968683 -0.001004531 -0.002165579 8 6 -0.001988598 -0.002293216 -0.005707089 9 1 -0.002192669 -0.001089230 0.002223864 10 6 0.000174511 -0.001969762 -0.003945029 11 1 -0.000632813 0.000639681 -0.000064932 12 1 0.000414350 0.001244070 0.002431023 13 6 0.000231598 -0.004683546 0.002243387 14 1 0.000030849 0.002857387 0.002146777 15 1 -0.000311033 -0.000074455 -0.000095884 16 6 0.001545077 0.000904532 0.000148372 17 1 0.000048879 -0.000122726 -0.000725035 18 6 -0.003578087 0.002806537 0.005923806 19 1 0.001647186 -0.001105910 -0.002531618 20 6 0.000537082 -0.000602329 -0.001339437 21 1 -0.000473687 -0.000074393 0.000838626 22 6 -0.000288144 0.000333538 0.001338701 23 1 0.000011362 -0.000231896 -0.000870701 ------------------------------------------------------------------- Cartesian Forces: Max 0.011737240 RMS 0.002524151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006632922 RMS 0.001297809 Search for a saddle point. Step number 23 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 12 13 15 16 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.38961 -0.00126 0.00426 0.00727 0.00909 Eigenvalues --- 0.01032 0.01246 0.01367 0.01709 0.02317 Eigenvalues --- 0.02487 0.02703 0.02846 0.03091 0.03211 Eigenvalues --- 0.03509 0.03653 0.04079 0.04452 0.04722 Eigenvalues --- 0.05773 0.06090 0.06973 0.07138 0.07600 Eigenvalues --- 0.07831 0.08808 0.09530 0.09942 0.10547 Eigenvalues --- 0.10787 0.10958 0.11344 0.13445 0.18041 Eigenvalues --- 0.18581 0.19927 0.21434 0.21903 0.23912 Eigenvalues --- 0.28457 0.29095 0.30312 0.34038 0.36212 Eigenvalues --- 0.38359 0.39748 0.39841 0.40386 0.41081 Eigenvalues --- 0.41631 0.42481 0.43041 0.43536 0.46225 Eigenvalues --- 0.49096 0.57993 0.67368 0.71438 0.73073 Eigenvalues --- 0.89955 1.00679 1.09855 Eigenvectors required to have negative eigenvalues: A33 A26 R10 D31 R22 1 -0.39753 -0.34575 0.31412 -0.17529 0.16528 R20 R5 D10 D27 D18 1 0.16484 -0.15947 -0.15609 -0.15493 0.15430 RFO step: Lambda0=1.786983731D-05 Lambda=-3.20865219D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.06941990 RMS(Int)= 0.00357497 Iteration 2 RMS(Cart)= 0.00550720 RMS(Int)= 0.00100491 Iteration 3 RMS(Cart)= 0.00002904 RMS(Int)= 0.00100472 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00100472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65741 0.00275 0.00000 0.00467 0.00340 2.66081 R2 2.66698 0.00228 0.00000 0.00004 -0.00055 2.66643 R3 2.30614 0.00091 0.00000 0.00085 0.00085 2.30698 R4 2.81721 0.00311 0.00000 -0.01948 -0.01927 2.79794 R5 4.53908 0.00212 0.00000 0.01655 0.01538 4.55447 R6 2.30670 0.00006 0.00000 0.00053 0.00053 2.30723 R7 2.79482 0.00558 0.00000 -0.00325 -0.00353 2.79130 R8 4.36331 0.00342 0.00000 0.20000 0.20118 4.56449 R9 2.06314 0.00037 0.00000 0.00135 0.00135 2.06449 R10 2.65112 0.00663 0.00000 0.00300 0.00288 2.65400 R11 2.06612 0.00077 0.00000 -0.00080 -0.00080 2.06532 R12 2.12448 0.00007 0.00000 0.00292 0.00292 2.12740 R13 2.12999 -0.00055 0.00000 -0.00026 -0.00098 2.12901 R14 2.87694 0.00005 0.00000 -0.00705 -0.00609 2.87085 R15 2.82054 -0.00076 0.00000 -0.00433 -0.00412 2.81642 R16 2.12937 -0.00012 0.00000 -0.00904 -0.00747 2.12190 R17 2.12741 -0.00015 0.00000 0.00119 0.00119 2.12860 R18 2.80810 0.00048 0.00000 0.00428 0.00385 2.81195 R19 2.08365 -0.00001 0.00000 0.00065 0.00065 2.08429 R20 2.62584 0.00089 0.00000 0.01012 0.01013 2.63597 R21 2.08241 0.00048 0.00000 0.00331 0.00331 2.08572 R22 2.63676 -0.00092 0.00000 0.00542 0.00568 2.64245 R23 2.07746 0.00016 0.00000 -0.00026 -0.00026 2.07720 R24 2.64158 0.00036 0.00000 -0.00513 -0.00484 2.63675 R25 2.07813 -0.00003 0.00000 -0.00056 -0.00056 2.07756 A1 1.88323 0.00044 0.00000 -0.00236 -0.00496 1.87827 A2 2.02627 0.00011 0.00000 -0.00707 -0.00409 2.02218 A3 1.90380 0.00017 0.00000 0.00645 0.00547 1.90927 A4 1.67606 -0.00144 0.00000 -0.14156 -0.14504 1.53101 A5 2.35286 -0.00027 0.00000 0.00119 -0.00113 2.35174 A6 1.44131 0.00016 0.00000 0.11395 0.11505 1.55635 A7 1.60466 0.00141 0.00000 0.01382 0.01503 1.61969 A8 2.02315 -0.00004 0.00000 0.00139 0.00138 2.02453 A9 1.89493 0.00109 0.00000 0.00287 0.00256 1.89748 A10 1.49348 -0.00191 0.00000 0.03058 0.03094 1.52442 A11 2.36475 -0.00104 0.00000 -0.00446 -0.00416 2.36059 A12 1.61532 -0.00007 0.00000 -0.01979 -0.01854 1.59677 A13 1.60688 0.00143 0.00000 0.00391 0.00214 1.60902 A14 2.08505 0.00318 0.00000 -0.00993 -0.00959 2.07546 A15 1.88328 -0.00238 0.00000 -0.00179 -0.00293 1.88036 A16 2.23511 -0.00109 0.00000 -0.00498 -0.00487 2.23025 A17 1.85659 0.00071 0.00000 0.00325 0.00228 1.85886 A18 2.09371 -0.00059 0.00000 0.01302 0.01235 2.10606 A19 2.17420 0.00073 0.00000 0.01429 0.01447 2.18866 A20 1.85778 0.00006 0.00000 -0.00542 -0.00582 1.85196 A21 1.91611 0.00034 0.00000 -0.00825 -0.00781 1.90830 A22 1.88840 -0.00122 0.00000 -0.00804 -0.00765 1.88075 A23 1.92245 -0.00155 0.00000 -0.00030 0.00013 1.92258 A24 1.89792 0.00187 0.00000 0.02112 0.02163 1.91955 A25 1.97706 0.00049 0.00000 0.00057 -0.00099 1.97607 A26 1.85487 0.00370 0.00000 -0.00765 -0.00863 1.84624 A27 1.89143 0.00100 0.00000 0.01641 0.01870 1.91012 A28 1.91065 0.00032 0.00000 -0.00403 -0.00407 1.90658 A29 1.98491 -0.00029 0.00000 0.00134 -0.00073 1.98418 A30 1.85696 -0.00027 0.00000 0.00062 0.00007 1.85704 A31 1.93545 -0.00062 0.00000 -0.00531 -0.00579 1.92966 A32 1.88014 -0.00014 0.00000 -0.00937 -0.00865 1.87150 A33 1.94738 0.00385 0.00000 -0.08410 -0.08322 1.86415 A34 2.01618 0.00067 0.00000 0.00353 0.00394 2.02012 A35 2.11197 -0.00061 0.00000 -0.02067 -0.02221 2.08976 A36 2.10122 -0.00007 0.00000 0.00252 0.00256 2.10377 A37 2.01773 -0.00057 0.00000 0.00676 0.00669 2.02442 A38 2.08014 0.00052 0.00000 0.00302 0.00212 2.08226 A39 2.08561 0.00067 0.00000 0.00979 0.00974 2.09535 A40 2.10828 0.00013 0.00000 -0.00069 -0.00057 2.10770 A41 2.06298 -0.00045 0.00000 -0.00353 -0.00372 2.05926 A42 2.09749 0.00031 0.00000 0.00618 0.00624 2.10374 A43 2.06426 0.00044 0.00000 -0.00574 -0.00621 2.05805 A44 2.10621 -0.00002 0.00000 0.00142 0.00155 2.10776 A45 2.10309 -0.00047 0.00000 0.00275 0.00304 2.10613 D1 -3.04765 -0.00066 0.00000 -0.12907 -0.12828 3.10725 D2 0.07360 -0.00015 0.00000 -0.10527 -0.10546 -0.03186 D3 -1.56983 -0.00117 0.00000 -0.07067 -0.07068 -1.64051 D4 3.09804 0.00015 0.00000 0.10278 0.10222 -3.08293 D5 -0.06768 0.00036 0.00000 0.09593 0.09538 0.02770 D6 1.51526 0.00115 0.00000 0.11010 0.10790 1.62316 D7 -0.05111 -0.00014 0.00000 0.07414 0.07487 0.02376 D8 2.53956 0.00148 0.00000 0.12584 0.12698 2.66654 D9 3.06473 0.00051 0.00000 0.10415 0.10377 -3.11469 D10 -0.62779 0.00213 0.00000 0.15585 0.15588 -0.47190 D11 1.64295 -0.00116 0.00000 -0.07067 -0.07339 1.56956 D12 -2.04957 0.00046 0.00000 -0.01898 -0.02127 -2.07084 D13 1.73154 -0.00008 0.00000 0.11131 0.11293 1.84447 D14 -2.53379 0.00017 0.00000 0.12368 0.11833 -2.41546 D15 -0.17818 -0.00033 0.00000 0.11345 0.11475 -0.06343 D16 -2.72050 0.00057 0.00000 -0.01012 -0.01031 -2.73081 D17 0.03575 -0.00050 0.00000 -0.04921 -0.04874 -0.01299 D18 0.39013 0.00087 0.00000 -0.01876 -0.01888 0.37125 D19 -3.13681 -0.00020 0.00000 -0.05785 -0.05731 3.08907 D20 2.06135 0.00209 0.00000 -0.04372 -0.04373 2.01762 D21 -1.46559 0.00102 0.00000 -0.08282 -0.08216 -1.54775 D22 -1.96879 0.00018 0.00000 0.13377 0.13311 -1.83568 D23 2.29314 0.00024 0.00000 0.13073 0.13049 2.42362 D24 -0.07559 0.00115 0.00000 0.13675 0.13613 0.06054 D25 0.00894 0.00039 0.00000 -0.01453 -0.01526 -0.00632 D26 -2.54935 -0.00079 0.00000 -0.06851 -0.06942 -2.61876 D27 2.72187 0.00040 0.00000 -0.05935 -0.05946 2.66241 D28 0.16358 -0.00078 0.00000 -0.11333 -0.11361 0.04997 D29 2.83954 0.00043 0.00000 -0.08271 -0.08221 2.75733 D30 -1.36739 0.00004 0.00000 -0.09589 -0.09481 -1.46219 D31 0.80871 0.00090 0.00000 -0.08099 -0.08094 0.72777 D32 2.13380 0.00034 0.00000 -0.10027 -0.09968 2.03412 D33 0.11531 -0.00006 0.00000 -0.10789 -0.10794 0.00737 D34 -1.98849 0.00008 0.00000 -0.09388 -0.09352 -2.08202 D35 0.09354 0.00098 0.00000 -0.08859 -0.08810 0.00544 D36 -1.92496 0.00058 0.00000 -0.09621 -0.09636 -2.02131 D37 2.25443 0.00072 0.00000 -0.08220 -0.08194 2.17249 D38 -2.03636 -0.00065 0.00000 -0.11612 -0.11564 -2.15200 D39 2.22833 -0.00105 0.00000 -0.12374 -0.12390 2.10443 D40 0.12452 -0.00090 0.00000 -0.10974 -0.10948 0.01504 D41 -1.19083 -0.00131 0.00000 -0.01731 -0.01730 -1.20812 D42 1.48406 0.00022 0.00000 0.02814 0.02817 1.51224 D43 0.82025 -0.00091 0.00000 -0.01691 -0.01698 0.80327 D44 -2.78805 0.00062 0.00000 0.02854 0.02849 -2.75956 D45 2.96379 -0.00120 0.00000 -0.00148 -0.00141 2.96238 D46 -0.64451 0.00033 0.00000 0.04397 0.04406 -0.60045 D47 1.54297 -0.00131 0.00000 -0.07704 -0.07719 1.46578 D48 -2.68708 -0.00058 0.00000 -0.07311 -0.07234 -2.75942 D49 -0.64728 -0.00122 0.00000 -0.08670 -0.08556 -0.73284 D50 -3.02898 0.00035 0.00000 0.07055 0.07018 -2.95881 D51 0.45798 0.00039 0.00000 0.11499 0.11441 0.57239 D52 -0.89217 0.00097 0.00000 0.08905 0.08981 -0.80236 D53 2.59479 0.00101 0.00000 0.13349 0.13404 2.72883 D54 1.13333 0.00023 0.00000 0.08146 0.08186 1.21520 D55 -1.66289 0.00027 0.00000 0.12590 0.12609 -1.53679 D56 -0.55815 0.00003 0.00000 -0.04133 -0.04052 -0.59867 D57 2.73134 0.00040 0.00000 -0.02951 -0.02895 2.70239 D58 2.94549 -0.00006 0.00000 0.00537 0.00591 2.95140 D59 -0.04820 0.00032 0.00000 0.01719 0.01749 -0.03072 D60 -2.72894 -0.00003 0.00000 0.04493 0.04501 -2.68394 D61 0.59406 -0.00002 0.00000 0.03207 0.03185 0.62591 D62 -0.07231 0.00123 0.00000 0.09125 0.09142 0.01911 D63 -3.03249 0.00124 0.00000 0.07839 0.07826 -2.95423 D64 0.01751 -0.00009 0.00000 -0.03058 -0.03022 -0.01270 D65 3.01148 -0.00042 0.00000 -0.04250 -0.04191 2.96957 D66 -2.94383 -0.00006 0.00000 -0.04263 -0.04261 -2.98644 D67 0.05014 -0.00040 0.00000 -0.05454 -0.05430 -0.00417 Item Value Threshold Converged? Maximum Force 0.006633 0.000450 NO RMS Force 0.001298 0.000300 NO Maximum Displacement 0.301932 0.001800 NO RMS Displacement 0.069586 0.001200 NO Predicted change in Energy=-2.442081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.872374 0.679023 -3.461266 2 6 0 -10.195795 0.223582 -3.615225 3 8 0 -10.342952 -0.988142 -3.635994 4 6 0 -8.898046 2.089083 -3.506279 5 8 0 -7.813043 2.646150 -3.450377 6 6 0 -10.298679 2.533079 -3.657577 7 1 0 -10.497323 3.516189 -4.090652 8 6 0 -11.106727 1.386085 -3.720052 9 1 0 -12.052066 1.306395 -4.262692 10 6 0 -10.990125 1.051068 -0.924639 11 1 0 -11.407375 0.818792 0.094826 12 1 0 -10.353862 0.166499 -1.210971 13 6 0 -10.137095 2.305640 -0.845169 14 1 0 -9.073063 2.050730 -1.097510 15 1 0 -10.130557 2.683419 0.215976 16 6 0 -10.626458 3.416706 -1.705548 17 1 0 -9.942209 4.274787 -1.815195 18 6 0 -12.137588 1.179419 -1.867031 19 1 0 -12.682635 0.247206 -2.095272 20 6 0 -12.776972 2.415594 -2.002545 21 1 0 -13.828226 2.473194 -2.318455 22 6 0 -11.995219 3.568870 -1.927055 23 1 0 -12.417335 4.550474 -2.185802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408038 0.000000 3 O 2.229926 1.220804 0.000000 4 C 1.411012 2.275108 3.402043 0.000000 5 O 2.234254 3.401988 4.432040 1.220935 0.000000 6 C 2.347426 2.312176 3.521566 1.477090 2.496819 7 H 3.329579 3.340391 4.529850 2.221667 2.893489 8 C 2.357804 1.480608 2.495471 2.327697 3.536784 9 H 3.338611 2.244425 2.928946 3.336555 4.519305 10 C 3.325321 2.924884 3.453789 3.481254 4.360905 11 H 4.369389 3.947998 4.279840 4.569281 5.369071 12 H 2.742501 2.410120 2.685898 3.329289 4.197543 13 C 3.330070 3.465780 4.322047 2.943408 3.507745 14 H 2.740291 3.307247 4.158276 2.415423 2.734622 15 H 4.372955 4.553368 5.325707 3.965792 4.337557 16 C 3.695168 3.745449 4.817644 2.827123 3.399042 17 H 4.096781 4.440347 5.583397 2.954208 3.140004 18 C 3.667915 2.782152 3.323894 3.742893 4.833215 19 H 4.070687 2.914651 3.061703 4.439207 5.595013 20 C 4.515466 3.750751 4.491996 4.172996 5.175903 21 H 5.393100 4.465078 5.085655 5.085778 6.123201 22 C 4.522961 4.156778 5.139729 3.778385 4.545604 23 H 5.402008 5.069565 6.089531 4.493050 5.140535 6 7 8 9 10 6 C 0.000000 7 H 1.092482 0.000000 8 C 1.404436 2.246344 0.000000 9 H 2.223800 2.707400 1.092920 0.000000 10 C 3.184871 4.042686 2.817830 3.512193 0.000000 11 H 4.271829 5.061855 3.868528 4.431856 1.125771 12 H 3.404354 4.419679 2.889582 3.673725 1.126623 13 C 2.826213 3.482579 3.170288 4.042903 1.519186 14 H 2.879017 3.624222 3.384563 4.409860 2.168948 15 H 3.880114 4.401712 4.257735 5.064273 2.168970 16 C 2.167638 2.390668 2.900398 3.608983 2.517601 17 H 2.560271 2.461976 3.650915 4.387834 3.504794 18 C 2.901730 3.618764 2.130510 2.400547 1.490385 19 H 3.653664 4.409465 2.533860 2.493433 2.209335 20 C 2.982427 3.281509 2.607574 2.619938 2.493317 21 H 3.775518 3.914516 3.248513 2.880316 3.466984 22 C 2.635492 2.632037 2.961217 3.252264 2.890394 23 H 3.274860 2.895625 3.752995 3.869229 3.984131 11 12 13 14 15 11 H 0.000000 12 H 1.800134 0.000000 13 C 2.169774 2.180991 0.000000 14 H 2.896265 2.281150 1.122863 0.000000 15 H 2.263134 2.901884 1.126405 1.801065 0.000000 16 C 3.255816 3.298903 1.488017 2.156070 2.115628 17 H 4.211744 4.172837 2.203740 2.493374 2.587196 18 C 2.124182 2.153625 2.512876 3.277600 3.260232 19 H 2.597986 2.492325 3.504238 4.156590 4.217832 20 C 2.970612 3.399482 2.884538 3.830295 3.463680 21 H 3.797564 4.314923 3.977825 4.927551 4.487794 22 C 3.463595 3.844861 2.493762 3.395864 2.975495 23 H 4.488512 4.942413 3.469304 4.314772 3.805757 16 17 18 19 20 16 C 0.000000 17 H 1.102960 0.000000 18 C 2.704634 3.795217 0.000000 19 H 3.798089 4.879527 1.103717 0.000000 20 C 2.390637 3.395229 1.398322 2.172419 0.000000 21 H 3.393698 4.312787 2.176210 2.513406 1.099205 22 C 1.394893 2.173863 2.394441 3.396217 1.395307 23 H 2.173319 2.517856 3.397629 4.312388 2.172702 21 22 23 21 H 0.000000 22 C 2.171086 0.000000 23 H 2.514618 1.099399 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 8 0 -2.062109 0.030198 0.286706 2 6 0 -1.391254 1.149871 -0.241364 3 8 0 -1.837843 2.239286 0.081273 4 6 0 -1.436712 -1.124749 -0.228980 5 8 0 -1.941673 -2.191537 0.083526 6 6 0 -0.306444 -0.709779 -1.084601 7 1 0 0.048169 -1.393294 -1.859569 8 6 0 -0.268796 0.694130 -1.092592 9 1 0 0.091963 1.313122 -1.917926 10 6 0 0.972184 0.757443 1.436465 11 1 0 1.707570 1.126655 2.204742 12 1 0 -0.034008 1.155433 1.750251 13 6 0 0.959129 -0.761677 1.441881 14 1 0 -0.056467 -1.125604 1.753239 15 1 0 1.683276 -1.136304 2.219089 16 6 0 1.355454 -1.367495 0.141840 17 1 0 1.187184 -2.453522 0.048280 18 6 0 1.361024 1.337041 0.119606 19 1 0 1.217320 2.425754 0.008945 20 6 0 2.304126 0.671345 -0.669515 21 1 0 2.922409 1.222722 -1.391982 22 6 0 2.295144 -0.723920 -0.663467 23 1 0 2.902461 -1.291799 -1.382743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2247831 0.8863536 0.6788912 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 471.3243932001 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.017803 -0.003611 -0.009711 Ang= -2.36 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) = -0.498869893929E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 8 0.001981668 -0.000257410 0.000393505 2 6 0.003119993 -0.008979659 -0.000415753 3 8 -0.000428493 -0.001330439 0.000127099 4 6 0.007931174 -0.003648596 -0.002048261 5 8 -0.000379068 0.000101167 0.001508209 6 6 -0.000516389 0.017862926 0.005701697 7 1 -0.002435587 -0.000799394 -0.002944256 8 6 -0.009445440 -0.003075028 -0.000675722 9 1 -0.000348672 -0.000578363 -0.001256578 10 6 -0.000519623 -0.002831375 -0.000786830 11 1 -0.000432523 0.000189227 -0.000167761 12 1 -0.000514696 0.001146100 0.000533999 13 6 0.001193477 -0.000052556 0.002110256 14 1 0.001192182 0.000870185 -0.000207041 15 1 0.000140808 -0.000101915 0.000103060 16 6 0.003610418 -0.000002951 -0.002322652 17 1 -0.000417476 -0.000051235 0.000119475 18 6 -0.000255456 -0.000823237 -0.000983606 19 1 0.000626197 0.000307700 0.000338676 20 6 -0.000075798 0.003484968 0.000243065 21 1 -0.000068397 -0.000054805 -0.000135078 22 6 -0.003829418 -0.001244815 0.000745287 23 1 -0.000128881 -0.000130493 0.000019212 ------------------------------------------------------------------- Cartesian Forces: Max 0.017862926 RMS 0.003223325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010997893 RMS 0.001721340 Search for a saddle point. Step number 24 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 12 16 17 18 19 20 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.38470 -0.00242 0.00402 0.00815 0.00901 Eigenvalues --- 0.00937 0.01265 0.01378 0.01707 0.02314 Eigenvalues --- 0.02497 0.02710 0.02817 0.03068 0.03224 Eigenvalues --- 0.03484 0.03646 0.04118 0.04454 0.04718 Eigenvalues --- 0.05808 0.06110 0.06967 0.07208 0.07640 Eigenvalues --- 0.07838 0.08847 0.09449 0.09977 0.10535 Eigenvalues --- 0.10776 0.10908 0.11284 0.13522 0.17957 Eigenvalues --- 0.18612 0.19933 0.21342 0.21993 0.24031 Eigenvalues --- 0.28451 0.29118 0.30346 0.33967 0.36310 Eigenvalues --- 0.38296 0.39771 0.39857 0.40406 0.41111 Eigenvalues --- 0.41623 0.42453 0.43058 0.43524 0.46250 Eigenvalues --- 0.49199 0.57943 0.67701 0.71431 0.73019 Eigenvalues --- 0.90040 1.00682 1.09865 Eigenvectors required to have negative eigenvalues: A33 A26 R10 D31 R5 1 -0.37735 -0.35437 0.31058 -0.19650 -0.17023 R20 R22 D10 D27 D29 1 0.16562 0.16557 -0.16008 -0.15340 -0.15287 RFO step: Lambda0=1.450239095D-04 Lambda=-2.63183982D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.07383540 RMS(Int)= 0.00309113 Iteration 2 RMS(Cart)= 0.00508012 RMS(Int)= 0.00077846 Iteration 3 RMS(Cart)= 0.00001827 RMS(Int)= 0.00077837 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66081 0.00274 0.00000 0.00088 0.00071 2.66151 R2 2.66643 0.00312 0.00000 -0.00076 -0.00100 2.66543 R3 2.30698 0.00137 0.00000 -0.00096 -0.00096 2.30602 R4 2.79794 0.00780 0.00000 0.03264 0.03238 2.83032 R5 4.55447 -0.00014 0.00000 -0.08585 -0.08530 4.46917 R6 2.30723 -0.00022 0.00000 -0.00047 -0.00047 2.30676 R7 2.79130 0.00964 0.00000 0.02719 0.02763 2.81893 R8 4.56449 -0.00031 0.00000 -0.10549 -0.10608 4.45841 R9 2.06449 0.00089 0.00000 -0.00092 -0.00092 2.06357 R10 2.65400 0.01100 0.00000 0.01764 0.01794 2.67193 R11 2.06532 0.00097 0.00000 -0.00011 -0.00011 2.06521 R12 2.12740 -0.00003 0.00000 0.00023 0.00023 2.12763 R13 2.12901 -0.00047 0.00000 -0.00362 -0.00301 2.12600 R14 2.87085 0.00265 0.00000 0.00030 0.00041 2.87125 R15 2.81642 0.00079 0.00000 0.00075 0.00077 2.81719 R16 2.12190 0.00049 0.00000 0.01517 0.01456 2.13646 R17 2.12860 0.00006 0.00000 0.00134 0.00134 2.12993 R18 2.81195 0.00117 0.00000 -0.00588 -0.00580 2.80614 R19 2.08429 -0.00031 0.00000 -0.00190 -0.00190 2.08240 R20 2.63597 0.00310 0.00000 0.00317 0.00309 2.63906 R21 2.08572 -0.00064 0.00000 -0.00188 -0.00188 2.08384 R22 2.64245 0.00180 0.00000 -0.00132 -0.00135 2.64109 R23 2.07720 0.00010 0.00000 0.00109 0.00109 2.07829 R24 2.63675 -0.00192 0.00000 -0.00514 -0.00526 2.63149 R25 2.07756 -0.00007 0.00000 0.00001 0.00001 2.07757 A1 1.87827 0.00209 0.00000 0.00810 0.00905 1.88732 A2 2.02218 0.00101 0.00000 0.01386 0.01511 2.03729 A3 1.90927 -0.00055 0.00000 -0.01236 -0.01287 1.89640 A4 1.53101 -0.00012 0.00000 -0.12296 -0.12255 1.40846 A5 2.35174 -0.00046 0.00000 -0.00150 -0.00224 2.34950 A6 1.55635 0.00104 0.00000 0.08930 0.08994 1.64629 A7 1.61969 -0.00112 0.00000 0.00332 0.00189 1.62158 A8 2.02453 -0.00046 0.00000 -0.00304 -0.00096 2.02357 A9 1.89748 0.00150 0.00000 0.01332 0.01204 1.90952 A10 1.52442 -0.00080 0.00000 0.11705 0.11460 1.63901 A11 2.36059 -0.00101 0.00000 -0.00960 -0.01059 2.35000 A12 1.59677 -0.00039 0.00000 -0.13245 -0.13243 1.46434 A13 1.60902 0.00042 0.00000 0.03158 0.03132 1.64034 A14 2.07546 0.00398 0.00000 0.05964 0.05947 2.13493 A15 1.88036 -0.00396 0.00000 -0.02259 -0.02223 1.85812 A16 2.23025 -0.00080 0.00000 -0.02188 -0.02250 2.20774 A17 1.85886 0.00091 0.00000 0.01399 0.01379 1.87265 A18 2.10606 -0.00095 0.00000 -0.02761 -0.02770 2.07836 A19 2.18866 0.00022 0.00000 0.02144 0.02170 2.21036 A20 1.85196 0.00000 0.00000 -0.00747 -0.00755 1.84441 A21 1.90830 0.00004 0.00000 0.00762 0.00777 1.91607 A22 1.88075 -0.00027 0.00000 -0.00371 -0.00377 1.87698 A23 1.92258 -0.00095 0.00000 -0.01342 -0.01265 1.90993 A24 1.91955 0.00122 0.00000 0.00412 0.00379 1.92333 A25 1.97607 -0.00003 0.00000 0.01191 0.01139 1.98746 A26 1.84624 0.00121 0.00000 0.05630 0.05596 1.90220 A27 1.91012 0.00090 0.00000 0.00127 0.00129 1.91142 A28 1.90658 0.00000 0.00000 0.00150 0.00194 1.90852 A29 1.98418 -0.00054 0.00000 -0.00793 -0.00833 1.97585 A30 1.85704 -0.00028 0.00000 -0.00750 -0.00747 1.84956 A31 1.92966 -0.00040 0.00000 0.01456 0.01456 1.94421 A32 1.87150 0.00032 0.00000 -0.00216 -0.00222 1.86928 A33 1.86415 -0.00043 0.00000 -0.00147 -0.00315 1.86100 A34 2.02012 0.00042 0.00000 0.00154 0.00144 2.02156 A35 2.08976 -0.00060 0.00000 0.00595 0.00608 2.09583 A36 2.10377 -0.00006 0.00000 -0.00757 -0.00758 2.09619 A37 2.02442 -0.00052 0.00000 -0.01067 -0.01078 2.01364 A38 2.08226 0.00004 0.00000 0.00540 0.00530 2.08756 A39 2.09535 0.00040 0.00000 -0.00471 -0.00482 2.09053 A40 2.10770 -0.00006 0.00000 -0.00183 -0.00179 2.10591 A41 2.05926 0.00003 0.00000 0.00165 0.00144 2.06069 A42 2.10374 0.00001 0.00000 -0.00256 -0.00253 2.10121 A43 2.05805 0.00065 0.00000 0.00344 0.00322 2.06127 A44 2.10776 -0.00015 0.00000 0.00037 0.00047 2.10824 A45 2.10613 -0.00052 0.00000 -0.00301 -0.00293 2.10320 D1 3.10725 0.00012 0.00000 0.01052 0.01084 3.11809 D2 -0.03186 -0.00006 0.00000 0.01001 0.01045 -0.02141 D3 -1.64051 0.00116 0.00000 0.04929 0.04930 -1.59120 D4 -3.08293 -0.00011 0.00000 -0.04591 -0.04671 -3.12964 D5 0.02770 0.00057 0.00000 -0.02800 -0.02852 -0.00082 D6 1.62316 0.00069 0.00000 0.04439 0.04488 1.66805 D7 0.02376 -0.00048 0.00000 0.01308 0.01278 0.03654 D8 2.66654 -0.00003 0.00000 0.03517 0.03477 2.70131 D9 -3.11469 -0.00071 0.00000 0.01241 0.01226 -3.10243 D10 -0.47190 -0.00026 0.00000 0.03450 0.03425 -0.43765 D11 1.56956 -0.00103 0.00000 -0.11670 -0.11648 1.45308 D12 -2.07084 -0.00058 0.00000 -0.09461 -0.09449 -2.16533 D13 1.84447 -0.00193 0.00000 0.11388 0.11709 1.96156 D14 -2.41546 -0.00097 0.00000 0.12753 0.12544 -2.29003 D15 -0.06343 -0.00140 0.00000 0.13100 0.13245 0.06901 D16 -2.73081 0.00117 0.00000 0.01435 0.01351 -2.71730 D17 -0.01299 -0.00082 0.00000 0.03698 0.03675 0.02376 D18 0.37125 0.00208 0.00000 0.03754 0.03690 0.40815 D19 3.08907 0.00009 0.00000 0.06017 0.06014 -3.13397 D20 2.01762 0.00184 0.00000 -0.12028 -0.11967 1.89795 D21 -1.54775 -0.00016 0.00000 -0.09765 -0.09643 -1.64417 D22 -1.83568 -0.00019 0.00000 0.11559 0.11126 -1.72442 D23 2.42362 0.00026 0.00000 0.11273 0.11578 2.53940 D24 0.06054 0.00127 0.00000 0.13067 0.13129 0.19183 D25 -0.00632 0.00077 0.00000 -0.02981 -0.02928 -0.03560 D26 -2.61876 0.00071 0.00000 -0.03504 -0.03495 -2.65371 D27 2.66241 -0.00005 0.00000 0.02139 0.02128 2.68369 D28 0.04997 -0.00011 0.00000 0.01616 0.01561 0.06558 D29 2.75733 -0.00061 0.00000 -0.09099 -0.09064 2.66669 D30 -1.46219 -0.00106 0.00000 -0.09326 -0.09222 -1.55441 D31 0.72777 -0.00091 0.00000 -0.08460 -0.08396 0.64380 D32 2.03412 0.00019 0.00000 -0.06520 -0.06492 1.96920 D33 0.00737 0.00001 0.00000 -0.05776 -0.05777 -0.05040 D34 -2.08202 -0.00004 0.00000 -0.05089 -0.05091 -2.13293 D35 0.00544 0.00071 0.00000 -0.05292 -0.05307 -0.04762 D36 -2.02131 0.00053 0.00000 -0.04548 -0.04591 -2.06723 D37 2.17249 0.00048 0.00000 -0.03861 -0.03905 2.13343 D38 -2.15200 -0.00015 0.00000 -0.05677 -0.05660 -2.20860 D39 2.10443 -0.00032 0.00000 -0.04933 -0.04945 2.05498 D40 0.01504 -0.00038 0.00000 -0.04246 -0.04259 -0.02755 D41 -1.20812 -0.00023 0.00000 0.08901 0.08907 -1.11905 D42 1.51224 -0.00035 0.00000 0.06322 0.06328 1.57552 D43 0.80327 0.00027 0.00000 0.08026 0.08002 0.88328 D44 -2.75956 0.00015 0.00000 0.05446 0.05423 -2.70533 D45 2.96238 -0.00007 0.00000 0.07447 0.07462 3.03700 D46 -0.60045 -0.00019 0.00000 0.04867 0.04883 -0.55162 D47 1.46578 -0.00002 0.00000 -0.10381 -0.10524 1.36055 D48 -2.75942 0.00030 0.00000 -0.10554 -0.10642 -2.86584 D49 -0.73284 0.00031 0.00000 -0.10487 -0.10587 -0.83871 D50 -2.95881 -0.00028 0.00000 0.01240 0.01254 -2.94627 D51 0.57239 0.00037 0.00000 0.01439 0.01449 0.58688 D52 -0.80236 0.00020 0.00000 0.01948 0.01932 -0.78305 D53 2.72883 0.00084 0.00000 0.02148 0.02127 2.75011 D54 1.21520 -0.00016 0.00000 0.01696 0.01678 1.23197 D55 -1.53679 0.00048 0.00000 0.01896 0.01873 -1.51806 D56 -0.59867 -0.00059 0.00000 0.01389 0.01374 -0.58493 D57 2.70239 -0.00035 0.00000 0.00858 0.00853 2.71092 D58 2.95140 -0.00001 0.00000 0.01373 0.01358 2.96498 D59 -0.03072 0.00023 0.00000 0.00842 0.00836 -0.02236 D60 -2.68394 0.00025 0.00000 -0.04032 -0.04028 -2.72422 D61 0.62591 0.00041 0.00000 -0.02184 -0.02175 0.60416 D62 0.01911 -0.00010 0.00000 -0.06848 -0.06851 -0.04940 D63 -2.95423 0.00006 0.00000 -0.05001 -0.04997 -3.00421 D64 -0.01270 0.00010 0.00000 -0.01391 -0.01390 -0.02660 D65 2.96957 -0.00010 0.00000 -0.00829 -0.00837 2.96120 D66 -2.98644 0.00027 0.00000 0.00445 0.00451 -2.98193 D67 -0.00417 0.00007 0.00000 0.01007 0.01003 0.00587 Item Value Threshold Converged? Maximum Force 0.010998 0.000450 NO RMS Force 0.001721 0.000300 NO Maximum Displacement 0.341139 0.001800 NO RMS Displacement 0.074366 0.001200 NO Predicted change in Energy=-1.275078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.918000 0.588078 -3.443239 2 6 0 -10.247717 0.180152 -3.664766 3 8 0 -10.450524 -1.021734 -3.723595 4 6 0 -8.886268 1.998198 -3.439094 5 8 0 -7.789736 2.507169 -3.269854 6 6 0 -10.262336 2.525639 -3.670290 7 1 0 -10.444757 3.518414 -4.086904 8 6 0 -11.110170 1.399327 -3.778858 9 1 0 -12.044550 1.338162 -4.342369 10 6 0 -10.930790 1.081754 -0.960926 11 1 0 -11.302673 0.777188 0.057200 12 1 0 -10.257257 0.247149 -1.300754 13 6 0 -10.127579 2.366868 -0.851783 14 1 0 -9.042819 2.155681 -1.090280 15 1 0 -10.145677 2.729085 0.215388 16 6 0 -10.663670 3.465396 -1.694938 17 1 0 -10.014977 4.349913 -1.800457 18 6 0 -12.115694 1.185332 -1.859671 19 1 0 -12.656969 0.241415 -2.038650 20 6 0 -12.788854 2.404502 -1.977061 21 1 0 -13.842269 2.435489 -2.291508 22 6 0 -12.039259 3.576077 -1.908945 23 1 0 -12.493178 4.544593 -2.163150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408413 0.000000 3 O 2.240251 1.220296 0.000000 4 C 1.410484 2.282491 3.412891 0.000000 5 O 2.232925 3.407732 4.442841 1.220687 0.000000 6 C 2.369163 2.345539 3.552761 1.491713 2.504884 7 H 3.366328 3.370612 4.554665 2.271476 2.956236 8 C 2.361435 1.497741 2.509925 2.328052 3.537186 9 H 3.338619 2.242486 2.914260 3.350567 4.540960 10 C 3.233716 2.930909 3.505376 3.340847 4.150805 11 H 4.239752 3.914385 4.272785 4.421985 5.138371 12 H 2.549527 2.364981 2.741820 3.085172 3.882487 13 C 3.367910 3.564973 4.453563 2.893259 3.366342 14 H 2.830084 3.461571 4.360269 2.359288 2.538564 15 H 4.413237 4.643605 5.447675 3.933898 4.212674 16 C 3.792477 3.853059 4.929018 2.890313 3.414390 17 H 4.248941 4.573480 5.722128 3.080532 3.241378 18 C 3.617962 2.785335 3.334389 3.685718 4.738120 19 H 4.009107 2.907319 3.050080 4.389274 5.508128 20 C 4.520242 3.775375 4.500807 4.187219 5.164595 21 H 5.384036 4.460178 5.050466 5.105891 6.131514 22 C 4.585243 4.221947 5.192003 3.843489 4.588364 23 H 5.484026 5.132766 6.131184 4.595863 5.243878 6 7 8 9 10 6 C 0.000000 7 H 1.091993 0.000000 8 C 1.413927 2.242365 0.000000 9 H 2.244567 2.716266 1.092864 0.000000 10 C 3.142020 3.993155 2.841438 3.569365 0.000000 11 H 4.246594 5.042216 3.890945 4.496808 1.125894 12 H 3.287285 4.301043 2.862861 3.692716 1.125031 13 C 2.826190 3.448575 3.235644 4.113054 1.519401 14 H 2.877593 3.578021 3.474833 4.500535 2.175887 15 H 3.892749 4.384314 4.318855 5.129673 2.171133 16 C 2.224012 2.402548 2.968287 3.666176 2.508361 17 H 2.624012 2.470616 3.717456 4.432959 3.496340 18 C 2.917139 3.632612 2.177189 2.488415 1.490794 19 H 3.689742 4.452859 2.600322 2.623935 2.201670 20 C 3.043845 3.344701 2.659856 2.699214 2.496917 21 H 3.837328 3.992401 3.278751 2.939720 3.475594 22 C 2.713524 2.699864 3.016293 3.306032 2.889479 23 H 3.365160 2.991638 3.796831 3.902751 3.984677 11 12 13 14 15 11 H 0.000000 12 H 1.793843 0.000000 13 C 2.175817 2.170622 0.000000 14 H 2.885115 2.271927 1.130568 0.000000 15 H 2.274547 2.910522 1.127113 1.802736 0.000000 16 C 3.271815 3.267669 1.484947 2.169821 2.111828 17 H 4.227696 4.140178 2.201165 2.502818 2.589942 18 C 2.121787 2.155543 2.522790 3.313019 3.251155 19 H 2.552206 2.510606 3.510559 4.198321 4.192347 20 C 2.999184 3.394193 2.889646 3.857599 3.449430 21 H 3.836136 4.315407 3.984526 4.955397 4.476106 22 C 3.498866 3.824550 2.496857 3.415609 2.969148 23 H 4.532174 4.920477 3.472496 4.331619 3.803193 16 17 18 19 20 16 C 0.000000 17 H 1.101957 0.000000 18 C 2.708172 3.798827 0.000000 19 H 3.805973 4.890462 1.102721 0.000000 20 C 2.391964 3.392669 1.397605 2.167979 0.000000 21 H 3.394127 4.307472 2.174957 2.506558 1.099782 22 C 1.396529 2.169864 2.392473 3.393871 1.392523 23 H 2.175083 2.512155 3.393998 4.308094 2.168419 21 22 23 21 H 0.000000 22 C 2.167520 0.000000 23 H 2.506959 1.099403 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 8 0 -2.067758 -0.096288 0.273547 2 6 0 -1.497165 1.093059 -0.219914 3 8 0 -2.018166 2.138935 0.131971 4 6 0 -1.350852 -1.184258 -0.266667 5 8 0 -1.738272 -2.294512 0.060929 6 6 0 -0.265620 -0.671850 -1.152624 7 1 0 0.159293 -1.270168 -1.961273 8 6 0 -0.337046 0.739239 -1.098643 9 1 0 -0.030517 1.438263 -1.880793 10 6 0 0.841650 0.628983 1.484435 11 1 0 1.463582 1.015962 2.339469 12 1 0 -0.226102 0.852032 1.759843 13 6 0 1.026444 -0.873386 1.352831 14 1 0 0.058916 -1.397162 1.613084 15 1 0 1.782871 -1.224454 2.111087 16 6 0 1.523758 -1.286933 0.016147 17 1 0 1.492195 -2.368126 -0.194411 18 6 0 1.229153 1.393662 0.264773 19 1 0 1.009117 2.473798 0.294492 20 6 0 2.259606 0.917374 -0.550467 21 1 0 2.824255 1.603150 -1.198852 22 6 0 2.400024 -0.460900 -0.691045 23 1 0 3.080260 -0.878310 -1.447177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224123 0.8791544 0.6733607 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 470.3658314411 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998715 -0.033416 0.004532 -0.037841 Ang= -5.81 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) = -0.490974432780E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000375353 -0.000296992 -0.000138620 2 6 -0.002442734 0.007092405 -0.000006566 3 8 0.000955138 0.001301524 0.000071251 4 6 -0.002916604 0.003147980 -0.003708541 5 8 0.000140448 -0.000222293 -0.000061349 6 6 -0.005808095 -0.012731346 0.001108928 7 1 0.001726092 -0.001413900 -0.000406619 8 6 0.009658765 0.002618168 -0.002192293 9 1 -0.001022586 0.001728875 0.002999449 10 6 0.000396835 -0.003095095 -0.001140134 11 1 -0.000441742 0.001168876 0.000163346 12 1 -0.000445378 -0.000507911 0.000411772 13 6 0.002351200 -0.001826642 0.001907622 14 1 -0.003736732 0.002313080 0.000935256 15 1 0.000060982 -0.000269891 -0.000081247 16 6 -0.006537401 0.004286725 0.001109670 17 1 0.000332158 -0.000447981 -0.001309226 18 6 -0.007224627 0.004682806 0.005729459 19 1 0.001454088 -0.000130139 -0.002665470 20 6 0.000591178 -0.012160584 -0.003721851 21 1 -0.000104373 -0.000230592 0.000440184 22 6 0.013047997 0.004935622 0.000882226 23 1 0.000340743 0.000057304 -0.000327246 ------------------------------------------------------------------- Cartesian Forces: Max 0.013047997 RMS 0.003799481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011367715 RMS 0.002063802 Search for a saddle point. Step number 25 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 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.37876 -0.00162 0.00512 0.00816 0.00912 Eigenvalues --- 0.01083 0.01268 0.01426 0.01708 0.02311 Eigenvalues --- 0.02497 0.02703 0.02817 0.03067 0.03228 Eigenvalues --- 0.03472 0.03672 0.04140 0.04443 0.04742 Eigenvalues --- 0.05812 0.06158 0.06979 0.07243 0.07640 Eigenvalues --- 0.07827 0.08871 0.09455 0.09977 0.10530 Eigenvalues --- 0.10754 0.10879 0.11238 0.13559 0.17856 Eigenvalues --- 0.18536 0.19920 0.21287 0.22013 0.24091 Eigenvalues --- 0.28436 0.29116 0.30322 0.33965 0.36263 Eigenvalues --- 0.38239 0.39766 0.39848 0.40416 0.41092 Eigenvalues --- 0.41590 0.42445 0.43049 0.43517 0.46288 Eigenvalues --- 0.49149 0.57865 0.68072 0.71557 0.72945 Eigenvalues --- 0.90137 1.00676 1.09876 Eigenvectors required to have negative eigenvalues: A33 A26 R10 D31 R5 1 -0.36453 -0.36418 0.30928 -0.19304 -0.17347 R20 R22 D10 D27 D26 1 0.16543 0.16348 -0.16064 -0.15431 0.15093 RFO step: Lambda0=4.342939099D-05 Lambda=-2.73579982D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.05768368 RMS(Int)= 0.00310451 Iteration 2 RMS(Cart)= 0.00704486 RMS(Int)= 0.00099945 Iteration 3 RMS(Cart)= 0.00003009 RMS(Int)= 0.00099933 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00099933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66151 -0.00113 0.00000 -0.00523 -0.00644 2.65508 R2 2.66543 -0.00162 0.00000 -0.00503 -0.00628 2.65915 R3 2.30602 -0.00144 0.00000 0.00009 0.00009 2.30611 R4 2.83032 -0.00528 0.00000 -0.02007 -0.02022 2.81010 R5 4.46917 0.00000 0.00000 -0.01827 -0.01956 4.44961 R6 2.30676 0.00002 0.00000 0.00010 0.00010 2.30687 R7 2.81893 -0.00415 0.00000 -0.00655 -0.00634 2.81259 R8 4.45841 0.00229 0.00000 0.22433 0.22559 4.68400 R9 2.06357 -0.00142 0.00000 0.00057 0.00057 2.06414 R10 2.67193 -0.01137 0.00000 -0.01923 -0.01916 2.65278 R11 2.06521 -0.00077 0.00000 -0.00171 -0.00171 2.06351 R12 2.12763 -0.00002 0.00000 0.00194 0.00194 2.12957 R13 2.12600 -0.00107 0.00000 -0.00465 -0.00481 2.12120 R14 2.87125 0.00149 0.00000 0.01023 0.01140 2.88266 R15 2.81719 -0.00001 0.00000 -0.00047 -0.00042 2.81677 R16 2.13646 -0.00384 0.00000 -0.00416 -0.00315 2.13331 R17 2.12993 -0.00016 0.00000 -0.00061 -0.00061 2.12933 R18 2.80614 0.00036 0.00000 0.01065 0.01039 2.81653 R19 2.08240 -0.00004 0.00000 0.00056 0.00056 2.08296 R20 2.63906 -0.00847 0.00000 -0.01558 -0.01560 2.62346 R21 2.08384 -0.00017 0.00000 -0.00984 -0.00984 2.07400 R22 2.64109 -0.00672 0.00000 -0.01677 -0.01651 2.62458 R23 2.07829 -0.00003 0.00000 0.00013 0.00013 2.07842 R24 2.63149 0.00898 0.00000 0.01511 0.01537 2.64685 R25 2.07757 -0.00001 0.00000 -0.00025 -0.00025 2.07732 A1 1.88732 -0.00239 0.00000 -0.00168 -0.00176 1.88556 A2 2.03729 -0.00094 0.00000 -0.00626 -0.00642 2.03087 A3 1.89640 0.00096 0.00000 0.00443 0.00479 1.90118 A4 1.40846 0.00165 0.00000 -0.05807 -0.06132 1.34715 A5 2.34950 -0.00002 0.00000 0.00184 0.00164 2.35113 A6 1.64629 -0.00088 0.00000 0.03694 0.03800 1.68429 A7 1.62158 -0.00044 0.00000 0.00456 0.00505 1.62663 A8 2.02357 0.00032 0.00000 -0.00009 0.00027 2.02384 A9 1.90952 -0.00159 0.00000 -0.00872 -0.00827 1.90125 A10 1.63901 0.00112 0.00000 0.08609 0.08634 1.72536 A11 2.35000 0.00128 0.00000 0.00900 0.00810 2.35810 A12 1.46434 0.00046 0.00000 -0.07111 -0.06992 1.39443 A13 1.64034 -0.00152 0.00000 -0.00517 -0.00592 1.63441 A14 2.13493 -0.00248 0.00000 -0.04012 -0.04068 2.09426 A15 1.85812 0.00325 0.00000 0.00853 0.00791 1.86603 A16 2.20774 -0.00077 0.00000 0.00048 -0.00104 2.20670 A17 1.87265 -0.00024 0.00000 -0.00271 -0.00293 1.86972 A18 2.07836 0.00188 0.00000 0.04541 0.04520 2.12357 A19 2.21036 -0.00136 0.00000 -0.02585 -0.02592 2.18444 A20 1.84441 0.00107 0.00000 0.00174 0.00040 1.84482 A21 1.91607 -0.00072 0.00000 -0.01655 -0.01614 1.89993 A22 1.87698 0.00090 0.00000 -0.00438 -0.00365 1.87333 A23 1.90993 0.00037 0.00000 0.01049 0.01277 1.92271 A24 1.92333 -0.00118 0.00000 0.00955 0.00977 1.93310 A25 1.98746 -0.00032 0.00000 -0.00117 -0.00371 1.98374 A26 1.90220 -0.00538 0.00000 0.00555 0.00768 1.90988 A27 1.91142 0.00172 0.00000 0.03883 0.04212 1.95353 A28 1.90852 -0.00077 0.00000 -0.00749 -0.00839 1.90013 A29 1.97585 0.00111 0.00000 -0.00021 -0.00156 1.97429 A30 1.84956 0.00093 0.00000 0.00094 0.00042 1.84998 A31 1.94421 -0.00375 0.00000 -0.03733 -0.03886 1.90536 A32 1.86928 0.00075 0.00000 0.00458 0.00545 1.87473 A33 1.86100 -0.00396 0.00000 -0.08749 -0.08679 1.77422 A34 2.02156 0.00063 0.00000 0.00420 0.00495 2.02650 A35 2.09583 -0.00042 0.00000 -0.01616 -0.01726 2.07857 A36 2.09619 0.00033 0.00000 0.00803 0.00831 2.10450 A37 2.01364 0.00031 0.00000 0.00713 0.00645 2.02009 A38 2.08756 0.00023 0.00000 0.01823 0.01674 2.10430 A39 2.09053 0.00057 0.00000 0.00824 0.00714 2.09767 A40 2.10591 -0.00029 0.00000 -0.00050 -0.00064 2.10527 A41 2.06069 0.00020 0.00000 0.00714 0.00737 2.06807 A42 2.10121 0.00017 0.00000 -0.00587 -0.00588 2.09532 A43 2.06127 0.00059 0.00000 -0.00063 -0.00075 2.06052 A44 2.10824 -0.00064 0.00000 0.00343 0.00344 2.11168 A45 2.10320 0.00005 0.00000 -0.00440 -0.00426 2.09894 D1 3.11809 -0.00037 0.00000 0.00950 0.01028 3.12837 D2 -0.02141 -0.00046 0.00000 0.00763 0.00759 -0.01382 D3 -1.59120 -0.00039 0.00000 0.02310 0.02409 -1.56711 D4 -3.12964 0.00016 0.00000 -0.02475 -0.02513 3.12841 D5 -0.00082 0.00048 0.00000 -0.01183 -0.01218 -0.01300 D6 1.66805 -0.00089 0.00000 0.01281 0.01152 1.67956 D7 0.03654 0.00033 0.00000 -0.00041 0.00012 0.03665 D8 2.70131 0.00034 0.00000 0.02021 0.02162 2.72293 D9 -3.10243 0.00021 0.00000 -0.00274 -0.00326 -3.10569 D10 -0.43765 0.00023 0.00000 0.01787 0.01824 -0.41942 D11 1.45308 0.00191 0.00000 -0.06018 -0.06300 1.39007 D12 -2.16533 0.00193 0.00000 -0.03956 -0.04150 -2.20684 D13 1.96156 0.00020 0.00000 0.08568 0.08721 2.04877 D14 -2.29003 -0.00062 0.00000 0.07378 0.07353 -2.21649 D15 0.06901 -0.00084 0.00000 0.08184 0.08270 0.15172 D16 -2.71730 -0.00023 0.00000 0.08089 0.08024 -2.63706 D17 0.02376 -0.00024 0.00000 0.01156 0.01231 0.03607 D18 0.40815 0.00016 0.00000 0.09708 0.09661 0.50476 D19 -3.13397 0.00015 0.00000 0.02775 0.02868 -3.10529 D20 1.89795 -0.00071 0.00000 -0.00806 -0.00863 1.88932 D21 -1.64417 -0.00072 0.00000 -0.07739 -0.07656 -1.72073 D22 -1.72442 -0.00014 0.00000 0.11798 0.11563 -1.60879 D23 2.53940 -0.00037 0.00000 0.12718 0.12833 2.66773 D24 0.19183 -0.00178 0.00000 0.11718 0.11600 0.30783 D25 -0.03560 -0.00007 0.00000 -0.00665 -0.00741 -0.04301 D26 -2.65371 -0.00127 0.00000 -0.05536 -0.05540 -2.70911 D27 2.68369 -0.00053 0.00000 -0.09179 -0.09269 2.59100 D28 0.06558 -0.00173 0.00000 -0.14049 -0.14068 -0.07509 D29 2.66669 -0.00025 0.00000 -0.06142 -0.06086 2.60583 D30 -1.55441 -0.00032 0.00000 -0.07459 -0.07316 -1.62757 D31 0.64380 -0.00130 0.00000 -0.06192 -0.06161 0.58219 D32 1.96920 0.00197 0.00000 -0.08359 -0.08242 1.88678 D33 -0.05040 0.00033 0.00000 -0.10227 -0.10210 -0.15250 D34 -2.13293 -0.00081 0.00000 -0.10276 -0.10223 -2.23516 D35 -0.04762 0.00088 0.00000 -0.08232 -0.08093 -0.12855 D36 -2.06723 -0.00076 0.00000 -0.10100 -0.10060 -2.16783 D37 2.13343 -0.00189 0.00000 -0.10149 -0.10073 2.03270 D38 -2.20860 0.00239 0.00000 -0.10206 -0.10103 -2.30964 D39 2.05498 0.00074 0.00000 -0.12073 -0.12071 1.93427 D40 -0.02755 -0.00039 0.00000 -0.12123 -0.12083 -0.14838 D41 -1.11905 -0.00147 0.00000 0.00157 0.00142 -1.11764 D42 1.57552 0.00121 0.00000 0.08068 0.08069 1.65620 D43 0.88328 -0.00032 0.00000 0.00617 0.00493 0.88822 D44 -2.70533 0.00236 0.00000 0.08528 0.08420 -2.62113 D45 3.03700 -0.00099 0.00000 0.02650 0.02672 3.06372 D46 -0.55162 0.00169 0.00000 0.10561 0.10599 -0.44562 D47 1.36055 0.00006 0.00000 -0.08854 -0.08722 1.27333 D48 -2.86584 0.00054 0.00000 -0.07700 -0.07474 -2.94058 D49 -0.83871 0.00006 0.00000 -0.09009 -0.08740 -0.92612 D50 -2.94627 0.00055 0.00000 0.07724 0.07644 -2.86983 D51 0.58688 -0.00099 0.00000 0.08572 0.08486 0.67174 D52 -0.78305 0.00075 0.00000 0.09950 0.10067 -0.68238 D53 2.75011 -0.00078 0.00000 0.10798 0.10908 2.85919 D54 1.23197 0.00032 0.00000 0.08360 0.08416 1.31614 D55 -1.51806 -0.00121 0.00000 0.09208 0.09258 -1.42548 D56 -0.58493 0.00120 0.00000 -0.02038 -0.01944 -0.60437 D57 2.71092 0.00123 0.00000 -0.00832 -0.00795 2.70297 D58 2.96498 -0.00046 0.00000 -0.01035 -0.00953 2.95545 D59 -0.02236 -0.00043 0.00000 0.00171 0.00196 -0.02039 D60 -2.72422 -0.00107 0.00000 -0.03468 -0.03508 -2.75930 D61 0.60416 -0.00160 0.00000 -0.03870 -0.03968 0.56447 D62 -0.04940 0.00166 0.00000 0.04780 0.04767 -0.00172 D63 -3.00421 0.00113 0.00000 0.04378 0.04307 -2.96113 D64 -0.02660 0.00041 0.00000 0.00004 0.00001 -0.02659 D65 2.96120 0.00032 0.00000 -0.01127 -0.01068 2.95051 D66 -2.98193 -0.00006 0.00000 -0.00456 -0.00513 -2.98706 D67 0.00587 -0.00016 0.00000 -0.01586 -0.01583 -0.00996 Item Value Threshold Converged? Maximum Force 0.011368 0.000450 NO RMS Force 0.002064 0.000300 NO Maximum Displacement 0.233041 0.001800 NO RMS Displacement 0.056913 0.001200 NO Predicted change in Energy=-1.887995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.968900 0.561118 -3.466581 2 6 0 -10.304019 0.188360 -3.695825 3 8 0 -10.526316 -1.008933 -3.775230 4 6 0 -8.910117 1.966406 -3.423974 5 8 0 -7.808292 2.449050 -3.216019 6 6 0 -10.274620 2.514061 -3.655083 7 1 0 -10.397825 3.495089 -4.119320 8 6 0 -11.138964 1.415617 -3.785294 9 1 0 -12.090186 1.424072 -4.321467 10 6 0 -10.882864 1.074898 -0.967906 11 1 0 -11.223537 0.722330 0.046778 12 1 0 -10.184057 0.282052 -1.346119 13 6 0 -10.139766 2.397288 -0.806518 14 1 0 -9.028748 2.279001 -0.967962 15 1 0 -10.262822 2.757374 0.254075 16 6 0 -10.653243 3.470451 -1.704341 17 1 0 -10.002261 4.351118 -1.829287 18 6 0 -12.092203 1.170145 -1.834066 19 1 0 -12.609913 0.223639 -2.035642 20 6 0 -12.762224 2.377771 -1.981283 21 1 0 -13.814148 2.399418 -2.301696 22 6 0 -12.019621 3.564308 -1.931296 23 1 0 -12.481077 4.519214 -2.220446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405007 0.000000 3 O 2.232906 1.220341 0.000000 4 C 1.407163 2.275591 3.404133 0.000000 5 O 2.230264 3.401409 4.433736 1.220741 0.000000 6 C 2.356783 2.326243 3.534017 1.488357 2.505948 7 H 3.328075 3.335056 4.518974 2.243580 2.935274 8 C 2.353917 1.487043 2.500776 2.324152 3.533473 9 H 3.349321 2.260266 2.943396 3.348502 4.539517 10 C 3.189139 2.926185 3.514335 3.273957 4.049111 11 H 4.177687 3.890722 4.253367 4.352672 5.029046 12 H 2.459846 2.354632 2.772069 2.962677 3.719767 13 C 3.437787 3.640664 4.534867 2.923828 3.353229 14 H 3.032788 3.665833 4.575366 2.478666 2.563628 15 H 4.510105 4.712031 5.521757 3.997935 4.261611 16 C 3.795619 3.854878 4.936555 2.873635 3.379671 17 H 4.255898 4.572043 5.726384 3.069634 3.217823 18 C 3.576456 2.761820 3.311873 3.645204 4.679453 19 H 3.926634 2.841584 2.981070 4.318935 5.422297 20 C 4.460454 3.711596 4.437037 4.133922 5.105986 21 H 5.311566 4.376457 4.959637 5.049409 6.075257 22 C 4.547873 4.177784 5.152144 3.801367 4.541982 23 H 5.436429 5.066815 6.066206 4.551600 5.206886 6 7 8 9 10 6 C 0.000000 7 H 1.092296 0.000000 8 C 1.403789 2.232726 0.000000 9 H 2.220006 2.682175 1.091960 0.000000 10 C 3.108388 4.002999 2.849448 3.581330 0.000000 11 H 4.220724 5.072117 3.895199 4.508336 1.126918 12 H 3.212691 4.249700 2.854189 3.713521 1.122488 13 C 2.854145 3.499489 3.291684 4.135959 1.525437 14 H 2.971207 3.644764 3.624335 4.620531 2.210794 15 H 3.916740 4.437232 4.345623 5.104169 2.169888 16 C 2.205318 2.428573 2.964563 3.619644 2.516692 17 H 2.604321 2.476592 3.706106 4.374699 3.500151 18 C 2.902726 3.674053 2.185455 2.500330 1.490572 19 H 3.649961 4.465135 2.577942 2.633657 2.201682 20 C 3.001392 3.377867 2.610588 2.614888 2.501281 21 H 3.791181 4.021879 3.213337 2.828926 3.482209 22 C 2.668237 2.724420 2.971488 3.209129 2.901293 23 H 3.308666 2.999082 3.725900 3.761248 3.998307 11 12 13 14 15 11 H 0.000000 12 H 1.792909 0.000000 13 C 2.169829 2.183427 0.000000 14 H 2.875764 2.337851 1.128900 0.000000 15 H 2.259945 2.948566 1.126793 1.801430 0.000000 16 C 3.308145 3.242583 1.490445 2.144946 2.120448 17 H 4.263711 4.101682 2.209619 2.446074 2.635964 18 C 2.119597 2.160514 2.524627 3.371120 3.197852 19 H 2.550923 2.522624 3.512425 4.264880 4.143846 20 C 3.036622 3.382664 2.873629 3.869809 3.374602 21 H 3.878043 4.309748 3.966944 4.969245 4.389990 22 C 3.552938 3.805907 2.482119 3.394900 2.917761 23 H 4.597612 4.898396 3.461720 4.301842 3.761381 16 17 18 19 20 16 C 0.000000 17 H 1.102253 0.000000 18 C 2.716402 3.806108 0.000000 19 H 3.805274 4.886565 1.097512 0.000000 20 C 2.391328 3.396262 1.388870 2.160194 0.000000 21 H 3.390467 4.308455 2.166768 2.500996 1.099853 22 C 1.388274 2.167767 2.397235 3.394025 1.400653 23 H 2.169619 2.515113 3.393637 4.301478 2.173021 21 22 23 21 H 0.000000 22 C 2.171288 0.000000 23 H 2.505436 1.099270 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 8 0 -2.055108 -0.156698 0.267202 2 6 0 -1.525965 1.053757 -0.211182 3 8 0 -2.085155 2.073375 0.158844 4 6 0 -1.296060 -1.209234 -0.276966 5 8 0 -1.626324 -2.335424 0.058935 6 6 0 -0.242090 -0.638565 -1.159401 7 1 0 0.129582 -1.215240 -2.009352 8 6 0 -0.361921 0.758282 -1.088104 9 1 0 -0.032962 1.457800 -1.859361 10 6 0 0.789583 0.571205 1.511588 11 1 0 1.355505 0.967783 2.401758 12 1 0 -0.297404 0.691364 1.764571 13 6 0 1.127209 -0.905345 1.330577 14 1 0 0.262918 -1.573434 1.615316 15 1 0 1.970508 -1.174472 2.027771 16 6 0 1.568695 -1.239323 -0.053248 17 1 0 1.569330 -2.309496 -0.317241 18 6 0 1.155890 1.416594 0.339862 19 1 0 0.859215 2.471432 0.401772 20 6 0 2.172466 1.026485 -0.522315 21 1 0 2.688458 1.766612 -1.151316 22 6 0 2.376132 -0.342205 -0.739200 23 1 0 3.043922 -0.682285 -1.543437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206329 0.8896088 0.6820445 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 471.2657528141 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 -0.014299 -0.003465 -0.018956 Ang= -2.75 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) = -0.493230822285E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004432355 -0.003025416 0.000311512 2 6 -0.004019539 -0.002153057 -0.000849823 3 8 0.000038813 -0.000823198 -0.000266388 4 6 0.001464877 0.003241213 0.000223041 5 8 -0.000034481 0.000279499 -0.000659078 6 6 0.002066978 -0.000101454 -0.004622731 7 1 -0.001160025 0.000784388 0.002029621 8 6 0.003370189 0.003275740 -0.004832816 9 1 -0.001074327 -0.001904733 0.002006469 10 6 0.001294008 0.002883970 0.002505133 11 1 -0.000265301 0.000507543 -0.000191070 12 1 0.000424455 -0.000341820 -0.000108066 13 6 0.002118278 -0.000173319 -0.002930743 14 1 -0.003857310 -0.003368929 0.000289483 15 1 -0.000035971 0.000233663 -0.000519037 16 6 -0.002492308 0.002268489 0.006531629 17 1 0.000221654 -0.000859353 -0.000809269 18 6 -0.001683673 0.002767843 0.004875724 19 1 -0.000923510 -0.003350091 -0.001277174 20 6 -0.001348388 -0.001731317 -0.000361584 21 1 -0.000183447 0.000074945 0.000261217 22 6 0.001796651 0.001559964 -0.001125883 23 1 -0.000149979 -0.000044569 -0.000480166 ------------------------------------------------------------------- Cartesian Forces: Max 0.006531629 RMS 0.002162665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011434292 RMS 0.001964025 Search for a saddle point. Step number 26 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 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.36824 0.00095 0.00501 0.00813 0.00927 Eigenvalues --- 0.01113 0.01269 0.01424 0.01701 0.02365 Eigenvalues --- 0.02491 0.02716 0.02812 0.03077 0.03225 Eigenvalues --- 0.03461 0.03654 0.04129 0.04428 0.04751 Eigenvalues --- 0.05825 0.06130 0.06935 0.07231 0.07613 Eigenvalues --- 0.07818 0.08777 0.09413 0.09966 0.10407 Eigenvalues --- 0.10704 0.10829 0.11138 0.13586 0.17718 Eigenvalues --- 0.18448 0.19860 0.21058 0.21968 0.24014 Eigenvalues --- 0.28442 0.29081 0.30243 0.33839 0.36188 Eigenvalues --- 0.38139 0.39761 0.39838 0.40410 0.41054 Eigenvalues --- 0.41548 0.42415 0.43035 0.43462 0.46264 Eigenvalues --- 0.49103 0.57744 0.68085 0.71239 0.72817 Eigenvalues --- 0.90119 1.00671 1.09878 Eigenvectors required to have negative eigenvalues: A26 A33 R10 D31 R5 1 -0.36497 -0.33225 0.30729 -0.19108 -0.17755 R20 D10 R22 A13 D26 1 0.16630 -0.16528 0.16348 -0.15130 0.15049 RFO step: Lambda0=7.634961140D-04 Lambda=-1.94742592D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06010637 RMS(Int)= 0.00220741 Iteration 2 RMS(Cart)= 0.00407243 RMS(Int)= 0.00066598 Iteration 3 RMS(Cart)= 0.00001178 RMS(Int)= 0.00066595 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65508 0.00361 0.00000 0.00857 0.00805 2.66313 R2 2.65915 0.00337 0.00000 0.00567 0.00497 2.66413 R3 2.30611 0.00082 0.00000 0.00013 0.00013 2.30624 R4 2.81010 0.00025 0.00000 0.00452 0.00429 2.81439 R5 4.44961 0.00428 0.00000 0.06118 0.06045 4.51006 R6 2.30687 -0.00003 0.00000 -0.00036 -0.00036 2.30650 R7 2.81259 0.00014 0.00000 0.00180 0.00209 2.81467 R8 4.68400 0.00234 0.00000 -0.04834 -0.04764 4.63636 R9 2.06414 -0.00003 0.00000 0.00028 0.00028 2.06442 R10 2.65278 0.00097 0.00000 0.01087 0.01096 2.66373 R11 2.06351 -0.00006 0.00000 0.00073 0.00073 2.06424 R12 2.12957 -0.00025 0.00000 -0.00116 -0.00116 2.12841 R13 2.12120 0.00405 0.00000 0.00256 0.00283 2.12403 R14 2.88266 -0.00256 0.00000 -0.00823 -0.00748 2.87518 R15 2.81677 0.00021 0.00000 -0.00101 -0.00097 2.81580 R16 2.13331 -0.00084 0.00000 -0.00885 -0.00870 2.12461 R17 2.12933 -0.00041 0.00000 -0.00083 -0.00083 2.12850 R18 2.81653 -0.00093 0.00000 -0.00096 -0.00095 2.81559 R19 2.08296 -0.00046 0.00000 -0.00064 -0.00064 2.08232 R20 2.62346 -0.00001 0.00000 0.00792 0.00786 2.63131 R21 2.07400 0.00356 0.00000 0.00875 0.00875 2.08274 R22 2.62458 0.00009 0.00000 0.00805 0.00806 2.63264 R23 2.07842 0.00010 0.00000 -0.00043 -0.00043 2.07799 R24 2.64685 0.00214 0.00000 -0.00431 -0.00437 2.64248 R25 2.07732 0.00015 0.00000 0.00016 0.00016 2.07748 A1 1.88556 -0.00064 0.00000 -0.00150 -0.00105 1.88451 A2 2.03087 -0.00032 0.00000 -0.00267 -0.00220 2.02866 A3 1.90118 -0.00096 0.00000 0.00004 0.00008 1.90126 A4 1.34715 -0.00051 0.00000 0.09896 0.09725 1.44440 A5 2.35113 0.00127 0.00000 0.00263 0.00213 2.35326 A6 1.68429 -0.00057 0.00000 -0.06150 -0.06049 1.62380 A7 1.62663 0.00132 0.00000 -0.01071 -0.01113 1.61550 A8 2.02384 -0.00030 0.00000 -0.00156 -0.00047 2.02337 A9 1.90125 0.00028 0.00000 0.00329 0.00273 1.90398 A10 1.72536 -0.00309 0.00000 -0.09446 -0.09520 1.63016 A11 2.35810 0.00003 0.00000 -0.00173 -0.00227 2.35583 A12 1.39443 0.00043 0.00000 0.09141 0.09231 1.48673 A13 1.63441 0.00214 0.00000 -0.01878 -0.01914 1.61528 A14 2.09426 0.00076 0.00000 0.00719 0.00716 2.10142 A15 1.86603 -0.00025 0.00000 -0.00119 -0.00111 1.86492 A16 2.20670 0.00023 0.00000 -0.00758 -0.00741 2.19929 A17 1.86972 0.00159 0.00000 0.00054 0.00012 1.86983 A18 2.12357 -0.00176 0.00000 -0.01778 -0.01769 2.10587 A19 2.18444 0.00109 0.00000 0.01051 0.01090 2.19534 A20 1.84482 -0.00009 0.00000 0.00839 0.00764 1.85245 A21 1.89993 0.00103 0.00000 0.00481 0.00534 1.90526 A22 1.87333 -0.00203 0.00000 0.00009 0.00038 1.87371 A23 1.92271 -0.00170 0.00000 -0.00848 -0.00717 1.91553 A24 1.93310 0.00214 0.00000 -0.00490 -0.00486 1.92825 A25 1.98374 0.00059 0.00000 0.00117 -0.00029 1.98346 A26 1.90988 0.01143 0.00000 -0.02180 -0.02115 1.88873 A27 1.95353 -0.00204 0.00000 -0.02501 -0.02359 1.92994 A28 1.90013 0.00093 0.00000 0.00323 0.00307 1.90320 A29 1.97429 0.00030 0.00000 0.00526 0.00475 1.97904 A30 1.84998 -0.00046 0.00000 0.00791 0.00796 1.85794 A31 1.90536 0.00299 0.00000 0.01278 0.01173 1.91709 A32 1.87473 -0.00180 0.00000 -0.00323 -0.00301 1.87172 A33 1.77422 0.01129 0.00000 0.05076 0.04932 1.82354 A34 2.02650 -0.00027 0.00000 -0.00279 -0.00266 2.02385 A35 2.07857 0.00069 0.00000 0.00477 0.00456 2.08314 A36 2.10450 -0.00001 0.00000 0.00112 0.00115 2.10566 A37 2.02009 -0.00036 0.00000 -0.00035 -0.00028 2.01981 A38 2.10430 0.00015 0.00000 -0.00884 -0.00899 2.09531 A39 2.09767 0.00041 0.00000 0.00306 0.00297 2.10064 A40 2.10527 0.00042 0.00000 0.00103 0.00105 2.10633 A41 2.06807 -0.00081 0.00000 -0.00392 -0.00401 2.06406 A42 2.09532 0.00039 0.00000 0.00416 0.00422 2.09954 A43 2.06052 -0.00039 0.00000 -0.00036 -0.00051 2.06001 A44 2.11168 0.00043 0.00000 -0.00161 -0.00153 2.11015 A45 2.09894 -0.00002 0.00000 0.00159 0.00169 2.10062 D1 3.12837 0.00073 0.00000 -0.00587 -0.00533 3.12304 D2 -0.01382 0.00138 0.00000 -0.00383 -0.00378 -0.01760 D3 -1.56711 -0.00010 0.00000 -0.02657 -0.02532 -1.59243 D4 3.12841 -0.00084 0.00000 0.02250 0.02223 -3.13255 D5 -0.01300 -0.00105 0.00000 0.01911 0.01896 0.00596 D6 1.67956 0.00017 0.00000 -0.03488 -0.03505 1.64451 D7 0.03665 -0.00117 0.00000 -0.01377 -0.01362 0.02303 D8 2.72293 0.00111 0.00000 -0.02350 -0.02282 2.70011 D9 -3.10569 -0.00036 0.00000 -0.01120 -0.01167 -3.11735 D10 -0.41942 0.00192 0.00000 -0.02094 -0.02086 -0.44028 D11 1.39007 -0.00124 0.00000 0.08724 0.08542 1.47549 D12 -2.20684 0.00103 0.00000 0.07750 0.07622 -2.13062 D13 2.04877 0.00158 0.00000 -0.10564 -0.10349 1.94529 D14 -2.21649 0.00136 0.00000 -0.09450 -0.09560 -2.31209 D15 0.15172 0.00285 0.00000 -0.10627 -0.10479 0.04693 D16 -2.63706 -0.00110 0.00000 -0.02232 -0.02252 -2.65958 D17 0.03607 0.00030 0.00000 -0.02782 -0.02756 0.00851 D18 0.50476 -0.00138 0.00000 -0.02664 -0.02667 0.47809 D19 -3.10529 0.00003 0.00000 -0.03214 -0.03171 -3.13700 D20 1.88932 0.00138 0.00000 0.08463 0.08516 1.97448 D21 -1.72073 0.00279 0.00000 0.07914 0.08012 -1.64061 D22 -1.60879 -0.00094 0.00000 -0.11122 -0.11413 -1.72292 D23 2.66773 -0.00105 0.00000 -0.12946 -0.12786 2.53987 D24 0.30783 -0.00064 0.00000 -0.12310 -0.12302 0.18481 D25 -0.04301 0.00047 0.00000 0.02461 0.02436 -0.01866 D26 -2.70911 -0.00096 0.00000 0.04430 0.04388 -2.66523 D27 2.59100 0.00217 0.00000 0.02398 0.02419 2.61519 D28 -0.07509 0.00073 0.00000 0.04368 0.04372 -0.03138 D29 2.60583 0.00288 0.00000 0.07125 0.07227 2.67810 D30 -1.62757 0.00318 0.00000 0.07732 0.07917 -1.54840 D31 0.58219 0.00426 0.00000 0.06890 0.07000 0.65220 D32 1.88678 -0.00099 0.00000 0.06958 0.07057 1.95735 D33 -0.15250 0.00018 0.00000 0.07253 0.07270 -0.07981 D34 -2.23516 0.00163 0.00000 0.07106 0.07136 -2.16380 D35 -0.12855 -0.00053 0.00000 0.06146 0.06236 -0.06619 D36 -2.16783 0.00065 0.00000 0.06441 0.06448 -2.10335 D37 2.03270 0.00209 0.00000 0.06295 0.06314 2.09585 D38 -2.30964 -0.00247 0.00000 0.07380 0.07460 -2.23503 D39 1.93427 -0.00129 0.00000 0.07675 0.07673 2.01100 D40 -0.14838 0.00016 0.00000 0.07528 0.07539 -0.07300 D41 -1.11764 -0.00033 0.00000 -0.04584 -0.04573 -1.16337 D42 1.65620 0.00031 0.00000 -0.06278 -0.06265 1.59355 D43 0.88822 -0.00047 0.00000 -0.03836 -0.03897 0.84925 D44 -2.62113 0.00017 0.00000 -0.05531 -0.05589 -2.67702 D45 3.06372 -0.00058 0.00000 -0.05266 -0.05252 3.01120 D46 -0.44562 0.00006 0.00000 -0.06961 -0.06944 -0.51506 D47 1.27333 -0.00154 0.00000 0.09694 0.09689 1.37022 D48 -2.94058 -0.00181 0.00000 0.09206 0.09258 -2.84800 D49 -0.92612 -0.00270 0.00000 0.09859 0.09908 -0.82704 D50 -2.86983 0.00060 0.00000 -0.03769 -0.03796 -2.90779 D51 0.67174 -0.00044 0.00000 -0.04589 -0.04616 0.62558 D52 -0.68238 0.00046 0.00000 -0.05676 -0.05638 -0.73876 D53 2.85919 -0.00058 0.00000 -0.06496 -0.06458 2.79461 D54 1.31614 0.00048 0.00000 -0.04275 -0.04266 1.27348 D55 -1.42548 -0.00056 0.00000 -0.05096 -0.05086 -1.47635 D56 -0.60437 0.00083 0.00000 -0.00001 0.00022 -0.60415 D57 2.70297 0.00069 0.00000 0.00241 0.00249 2.70546 D58 2.95545 -0.00021 0.00000 -0.00773 -0.00754 2.94791 D59 -0.02039 -0.00035 0.00000 -0.00531 -0.00528 -0.02567 D60 -2.75930 -0.00035 0.00000 0.03180 0.03169 -2.72761 D61 0.56447 -0.00037 0.00000 0.02348 0.02322 0.58770 D62 -0.00172 0.00016 0.00000 0.01324 0.01314 0.01142 D63 -2.96113 0.00015 0.00000 0.00492 0.00467 -2.95646 D64 -0.02659 -0.00041 0.00000 0.01157 0.01155 -0.01504 D65 2.95051 -0.00023 0.00000 0.00885 0.00898 2.95950 D66 -2.98706 -0.00043 0.00000 0.00363 0.00345 -2.98361 D67 -0.00996 -0.00025 0.00000 0.00091 0.00089 -0.00908 Item Value Threshold Converged? Maximum Force 0.011434 0.000450 NO RMS Force 0.001964 0.000300 NO Maximum Displacement 0.223700 0.001800 NO RMS Displacement 0.059542 0.001200 NO Predicted change in Energy=-8.628804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.913110 0.619922 -3.479601 2 6 0 -10.245514 0.199482 -3.663888 3 8 0 -10.428544 -1.006013 -3.715685 4 6 0 -8.899073 2.029616 -3.470339 5 8 0 -7.804956 2.551553 -3.328105 6 6 0 -10.289850 2.531805 -3.649336 7 1 0 -10.470920 3.506464 -4.108343 8 6 0 -11.123058 1.399529 -3.752544 9 1 0 -12.076448 1.354362 -4.283795 10 6 0 -10.939345 1.063557 -0.942047 11 1 0 -11.321623 0.768229 0.075406 12 1 0 -10.266396 0.228132 -1.277530 13 6 0 -10.138534 2.351486 -0.820210 14 1 0 -9.049650 2.160624 -1.025013 15 1 0 -10.202900 2.725383 0.240320 16 6 0 -10.635641 3.442970 -1.704224 17 1 0 -9.964496 4.308389 -1.826024 18 6 0 -12.119510 1.176796 -1.844632 19 1 0 -12.649589 0.234698 -2.059533 20 6 0 -12.769436 2.400057 -1.993129 21 1 0 -13.819952 2.441854 -2.315385 22 6 0 -12.003849 3.568510 -1.930302 23 1 0 -12.443329 4.536439 -2.210569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409266 0.000000 3 O 2.235159 1.220410 0.000000 4 C 1.409794 2.280296 3.408007 0.000000 5 O 2.232075 3.406070 4.437308 1.220550 0.000000 6 C 2.362100 2.332789 3.541157 1.489461 2.505649 7 H 3.339792 3.344319 4.529726 2.249185 2.937344 8 C 2.359269 1.489313 2.504064 2.328681 3.537952 9 H 3.345570 2.251744 2.934230 3.348640 4.537869 10 C 3.277442 2.938784 3.498158 3.389431 4.210915 11 H 4.296627 3.932404 4.279941 4.475729 5.208750 12 H 2.614192 2.386622 2.737518 3.150131 3.957503 13 C 3.401814 3.567782 4.443048 2.943305 3.431494 14 H 2.901278 3.498547 4.378202 2.453458 2.646946 15 H 4.464789 4.650251 5.442812 3.994126 4.302791 16 C 3.753489 3.809553 4.886953 2.851737 3.382956 17 H 4.176663 4.509969 5.659418 3.005279 3.163278 18 C 3.642010 2.788673 3.335395 3.706945 4.765084 19 H 4.015752 2.890463 3.035662 4.390726 5.517931 20 C 4.499970 3.742212 4.477531 4.159217 5.143071 21 H 5.362083 4.429819 5.034906 5.071381 6.100640 22 C 4.543916 4.177010 5.157076 3.792037 4.540788 23 H 5.423283 5.074616 6.086338 4.520281 5.167511 6 7 8 9 10 6 C 0.000000 7 H 1.092444 0.000000 8 C 1.409587 2.234066 0.000000 9 H 2.231781 2.690733 1.092347 0.000000 10 C 3.147540 4.026493 2.836463 3.541871 0.000000 11 H 4.248347 5.072019 3.884735 4.462728 1.126305 12 H 3.306497 4.336218 2.869100 3.685419 1.123986 13 C 2.838902 3.500895 3.236369 4.092210 1.521480 14 H 2.926250 3.652152 3.509660 4.520092 2.186639 15 H 3.895440 4.426374 4.306686 5.085027 2.168412 16 C 2.175604 2.410592 2.934082 3.618341 2.516894 17 H 2.566431 2.471543 3.676303 4.384889 3.501525 18 C 2.905282 3.642744 2.163944 2.445996 1.490058 19 H 3.656849 4.432682 2.559964 2.555284 2.204703 20 C 2.984749 3.313826 2.609053 2.611678 2.498047 21 H 3.774803 3.945137 3.228793 2.845537 3.476155 22 C 2.639627 2.664129 2.966620 3.232128 2.895618 23 H 3.275070 2.924516 3.736443 3.815558 3.991494 11 12 13 14 15 11 H 0.000000 12 H 1.798789 0.000000 13 C 2.169914 2.175803 0.000000 14 H 2.882975 2.297555 1.124296 0.000000 15 H 2.260352 2.923040 1.126351 1.802777 0.000000 16 C 3.285101 3.263984 1.489944 2.149676 2.117415 17 H 4.241457 4.128012 2.207129 2.468088 2.613909 18 C 2.118985 2.157685 2.520635 3.326220 3.227777 19 H 2.570236 2.508223 3.510286 4.211768 4.180804 20 C 3.006303 3.390361 2.880927 3.851154 3.417783 21 H 3.841686 4.313406 3.974488 4.949741 4.437914 22 C 3.511391 3.821384 2.488544 3.395436 2.943787 23 H 4.547891 4.916412 3.466872 4.308956 3.782367 16 17 18 19 20 16 C 0.000000 17 H 1.101917 0.000000 18 C 2.712402 3.801487 0.000000 19 H 3.804634 4.884588 1.102141 0.000000 20 C 2.392533 3.396666 1.393134 2.169689 0.000000 21 H 3.393462 4.311376 2.171056 2.511324 1.099627 22 C 1.392431 2.171924 2.396041 3.398232 1.398339 23 H 2.172509 2.518828 3.394992 4.309330 2.172039 21 22 23 21 H 0.000000 22 C 2.171605 0.000000 23 H 2.508657 1.099354 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 8 0 -2.071040 -0.070333 0.271068 2 6 0 -1.470609 1.104275 -0.224724 3 8 0 -1.978102 2.158030 0.123775 4 6 0 -1.368359 -1.173527 -0.254976 5 8 0 -1.777585 -2.274497 0.076898 6 6 0 -0.262334 -0.678548 -1.121116 7 1 0 0.106348 -1.288066 -1.949364 8 6 0 -0.316679 0.729613 -1.088511 9 1 0 0.028984 1.400611 -1.878132 10 6 0 0.883042 0.671875 1.481091 11 1 0 1.536492 1.067013 2.309000 12 1 0 -0.173717 0.922544 1.770522 13 6 0 1.047499 -0.838095 1.392496 14 1 0 0.099746 -1.357653 1.702119 15 1 0 1.842671 -1.164548 2.120367 16 6 0 1.464612 -1.309440 0.042021 17 1 0 1.376076 -2.392712 -0.139372 18 6 0 1.265605 1.388958 0.232207 19 1 0 1.040446 2.467661 0.211803 20 6 0 2.244035 0.857955 -0.605367 21 1 0 2.810693 1.507238 -1.288383 22 6 0 2.341222 -0.532974 -0.711318 23 1 0 2.977880 -0.988241 -1.483314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192410 0.8848844 0.6782296 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 470.8500164995 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999351 0.023824 -0.000869 0.027017 Ang= 4.13 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) = -0.501601711774E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 8 -0.000071702 -0.000397324 0.000049679 2 6 -0.000319287 0.001202979 -0.000497854 3 8 0.000077026 0.000014689 0.000002205 4 6 -0.000567672 0.000435152 -0.000378258 5 8 -0.000102584 0.000293671 -0.000075132 6 6 0.001588125 -0.000545671 -0.000459930 7 1 0.000011422 0.000062326 0.000012752 8 6 0.001467433 -0.000841557 -0.000322602 9 1 -0.000157195 -0.000433540 0.000212353 10 6 0.000302447 -0.000136578 0.000748324 11 1 -0.000047336 0.000192431 -0.000057456 12 1 -0.000356491 -0.000434062 -0.000004318 13 6 0.000410659 0.000980887 -0.000705755 14 1 -0.000482380 -0.000994359 0.000123730 15 1 0.000330423 0.000088529 -0.000060145 16 6 0.000523149 -0.000189303 0.001079609 17 1 0.000011438 0.000055516 -0.000036130 18 6 -0.000194139 -0.000352417 0.000412254 19 1 0.000053246 -0.000347121 -0.000288037 20 6 -0.000558701 0.001932875 0.000508198 21 1 -0.000047353 0.000046221 0.000123866 22 6 -0.001821733 -0.000628570 -0.000354266 23 1 -0.000048796 -0.000004775 -0.000033086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932875 RMS 0.000579678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004084492 RMS 0.000708158 Search for a saddle point. Step number 27 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 18 19 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.37181 0.00130 0.00302 0.00827 0.00915 Eigenvalues --- 0.01005 0.01252 0.01447 0.01694 0.02366 Eigenvalues --- 0.02498 0.02708 0.02816 0.03096 0.03228 Eigenvalues --- 0.03494 0.03616 0.04037 0.04442 0.04672 Eigenvalues --- 0.05871 0.06145 0.06961 0.07249 0.07631 Eigenvalues --- 0.07826 0.08799 0.09417 0.09976 0.10484 Eigenvalues --- 0.10751 0.10875 0.11248 0.13631 0.17915 Eigenvalues --- 0.18548 0.19910 0.21247 0.22132 0.24186 Eigenvalues --- 0.28494 0.29114 0.30365 0.33935 0.36342 Eigenvalues --- 0.38231 0.39770 0.39854 0.40431 0.41110 Eigenvalues --- 0.41627 0.42437 0.43057 0.43538 0.46273 Eigenvalues --- 0.49324 0.57921 0.68316 0.72129 0.72947 Eigenvalues --- 0.90212 1.00682 1.09891 Eigenvectors required to have negative eigenvalues: A26 A33 R10 R5 D31 1 -0.35978 -0.34892 0.31183 -0.18671 -0.18233 R8 R20 R22 D10 D26 1 -0.18226 0.16905 0.16622 -0.14726 0.14668 RFO step: Lambda0=6.031079388D-05 Lambda=-6.78200208D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06007406 RMS(Int)= 0.00210033 Iteration 2 RMS(Cart)= 0.00389352 RMS(Int)= 0.00057664 Iteration 3 RMS(Cart)= 0.00001035 RMS(Int)= 0.00057661 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66313 -0.00015 0.00000 -0.00122 -0.00167 2.66146 R2 2.66413 0.00020 0.00000 -0.00123 -0.00161 2.66251 R3 2.30624 -0.00003 0.00000 0.00072 0.00072 2.30696 R4 2.81439 -0.00171 0.00000 -0.00984 -0.00994 2.80446 R5 4.51006 0.00093 0.00000 0.02666 0.02654 4.53661 R6 2.30650 0.00002 0.00000 0.00024 0.00024 2.30674 R7 2.81467 -0.00151 0.00000 -0.00605 -0.00599 2.80868 R8 4.63636 0.00059 0.00000 -0.03202 -0.03191 4.60446 R9 2.06442 0.00005 0.00000 0.00123 0.00123 2.06565 R10 2.66373 0.00031 0.00000 0.00190 0.00183 2.66556 R11 2.06424 0.00005 0.00000 0.00072 0.00072 2.06496 R12 2.12841 -0.00009 0.00000 -0.00065 -0.00065 2.12776 R13 2.12403 0.00111 0.00000 -0.00078 -0.00061 2.12342 R14 2.87518 0.00015 0.00000 0.00059 0.00126 2.87645 R15 2.81580 0.00064 0.00000 -0.00084 -0.00086 2.81495 R16 2.12461 0.00051 0.00000 -0.00011 0.00011 2.12472 R17 2.12850 -0.00005 0.00000 0.00003 0.00003 2.12852 R18 2.81559 -0.00002 0.00000 -0.00069 -0.00060 2.81498 R19 2.08232 0.00005 0.00000 0.00148 0.00148 2.08380 R20 2.63131 0.00145 0.00000 0.01140 0.01140 2.64271 R21 2.08274 0.00033 0.00000 -0.00103 -0.00103 2.08172 R22 2.63264 0.00128 0.00000 0.00819 0.00811 2.64075 R23 2.07799 0.00001 0.00000 -0.00040 -0.00040 2.07759 R24 2.64248 -0.00113 0.00000 -0.00888 -0.00897 2.63350 R25 2.07748 0.00002 0.00000 0.00019 0.00019 2.07767 A1 1.88451 -0.00001 0.00000 -0.00183 -0.00168 1.88283 A2 2.02866 -0.00015 0.00000 -0.00548 -0.00482 2.02384 A3 1.90126 -0.00010 0.00000 0.00378 0.00382 1.90508 A4 1.44440 -0.00010 0.00000 0.09957 0.09806 1.54246 A5 2.35326 0.00025 0.00000 0.00170 0.00100 2.35426 A6 1.62380 -0.00023 0.00000 -0.06096 -0.05974 1.56407 A7 1.61550 0.00041 0.00000 -0.01191 -0.01254 1.60296 A8 2.02337 0.00016 0.00000 0.00536 0.00615 2.02952 A9 1.90398 -0.00014 0.00000 -0.00118 -0.00139 1.90259 A10 1.63016 -0.00071 0.00000 -0.09270 -0.09420 1.53596 A11 2.35583 -0.00003 0.00000 -0.00417 -0.00475 2.35107 A12 1.48673 0.00003 0.00000 0.07270 0.07401 1.56074 A13 1.61528 0.00062 0.00000 -0.00554 -0.00587 1.60941 A14 2.10142 -0.00007 0.00000 -0.00535 -0.00540 2.09602 A15 1.86492 0.00001 0.00000 0.00237 0.00234 1.86726 A16 2.19929 0.00015 0.00000 0.00029 0.00061 2.19990 A17 1.86983 0.00024 0.00000 -0.00297 -0.00315 1.86669 A18 2.10587 -0.00043 0.00000 -0.00643 -0.00641 2.09946 A19 2.19534 0.00029 0.00000 0.00668 0.00706 2.20240 A20 1.85245 -0.00021 0.00000 0.00465 0.00455 1.85700 A21 1.90526 0.00058 0.00000 -0.00110 -0.00068 1.90459 A22 1.87371 -0.00076 0.00000 0.00155 0.00157 1.87528 A23 1.91553 -0.00075 0.00000 0.00832 0.00881 1.92434 A24 1.92825 0.00119 0.00000 -0.00895 -0.00910 1.91915 A25 1.98346 -0.00006 0.00000 -0.00398 -0.00466 1.97880 A26 1.88873 0.00408 0.00000 -0.00115 -0.00249 1.88624 A27 1.92994 -0.00070 0.00000 -0.00963 -0.00909 1.92085 A28 1.90320 0.00060 0.00000 0.00454 0.00484 1.90804 A29 1.97904 -0.00025 0.00000 0.00278 0.00223 1.98127 A30 1.85794 -0.00045 0.00000 -0.00868 -0.00876 1.84918 A31 1.91709 0.00139 0.00000 0.01036 0.01009 1.92718 A32 1.87172 -0.00060 0.00000 0.00016 0.00018 1.87190 A33 1.82354 0.00398 0.00000 0.02897 0.02811 1.85165 A34 2.02385 -0.00011 0.00000 0.00051 0.00040 2.02425 A35 2.08314 0.00021 0.00000 0.00060 0.00072 2.08385 A36 2.10566 -0.00015 0.00000 -0.00553 -0.00559 2.10006 A37 2.01981 -0.00014 0.00000 0.00365 0.00366 2.02347 A38 2.09531 0.00005 0.00000 -0.00540 -0.00545 2.08986 A39 2.10064 0.00003 0.00000 0.00108 0.00111 2.10176 A40 2.10633 0.00017 0.00000 0.00095 0.00103 2.10735 A41 2.06406 -0.00027 0.00000 -0.00436 -0.00453 2.05953 A42 2.09954 0.00007 0.00000 0.00424 0.00432 2.10386 A43 2.06001 0.00003 0.00000 0.00081 0.00072 2.06073 A44 2.11015 0.00006 0.00000 -0.00384 -0.00380 2.10635 A45 2.10062 -0.00009 0.00000 0.00339 0.00342 2.10405 D1 3.12304 0.00011 0.00000 -0.00962 -0.00907 3.11396 D2 -0.01760 0.00023 0.00000 -0.00727 -0.00710 -0.02470 D3 -1.59243 -0.00018 0.00000 -0.02822 -0.02728 -1.61971 D4 -3.13255 -0.00014 0.00000 0.01454 0.01398 -3.11858 D5 0.00596 -0.00023 0.00000 0.01684 0.01664 0.02260 D6 1.64451 0.00017 0.00000 -0.02167 -0.02227 1.62225 D7 0.02303 -0.00016 0.00000 -0.00560 -0.00568 0.01735 D8 2.70011 0.00013 0.00000 -0.00870 -0.00816 2.69194 D9 -3.11735 0.00000 0.00000 -0.00263 -0.00318 -3.12053 D10 -0.44028 0.00028 0.00000 -0.00573 -0.00566 -0.44593 D11 1.47549 -0.00012 0.00000 0.09563 0.09382 1.56931 D12 -2.13062 0.00016 0.00000 0.09253 0.09134 -2.03928 D13 1.94529 0.00039 0.00000 -0.12203 -0.12070 1.82459 D14 -2.31209 0.00027 0.00000 -0.12083 -0.12225 -2.43433 D15 0.04693 0.00054 0.00000 -0.12766 -0.12677 -0.07984 D16 -2.65958 -0.00007 0.00000 -0.01578 -0.01625 -2.67583 D17 0.00851 0.00012 0.00000 -0.02039 -0.02027 -0.01176 D18 0.47809 -0.00019 0.00000 -0.01282 -0.01285 0.46524 D19 -3.13700 0.00001 0.00000 -0.01743 -0.01688 3.12930 D20 1.97448 0.00047 0.00000 0.08457 0.08564 2.06012 D21 -1.64061 0.00067 0.00000 0.07996 0.08161 -1.55900 D22 -1.72292 -0.00032 0.00000 -0.10867 -0.11064 -1.83356 D23 2.53987 -0.00053 0.00000 -0.12191 -0.12048 2.41939 D24 0.18481 -0.00045 0.00000 -0.11659 -0.11674 0.06807 D25 -0.01866 0.00001 0.00000 0.01537 0.01536 -0.00330 D26 -2.66523 -0.00004 0.00000 0.02336 0.02290 -2.64233 D27 2.61519 0.00015 0.00000 0.00850 0.00896 2.62416 D28 -0.03138 0.00009 0.00000 0.01649 0.01650 -0.01488 D29 2.67810 0.00120 0.00000 0.09533 0.09607 2.77417 D30 -1.54840 0.00138 0.00000 0.10093 0.10247 -1.44593 D31 0.65220 0.00162 0.00000 0.09543 0.09630 0.74849 D32 1.95735 -0.00047 0.00000 0.04440 0.04485 2.00220 D33 -0.07981 0.00013 0.00000 0.05778 0.05780 -0.02200 D34 -2.16380 0.00063 0.00000 0.05267 0.05277 -2.11103 D35 -0.06619 -0.00013 0.00000 0.03477 0.03477 -0.03143 D36 -2.10335 0.00047 0.00000 0.04815 0.04772 -2.05562 D37 2.09585 0.00098 0.00000 0.04304 0.04269 2.13853 D38 -2.23503 -0.00107 0.00000 0.04301 0.04335 -2.19169 D39 2.01100 -0.00047 0.00000 0.05639 0.05630 2.06730 D40 -0.07300 0.00004 0.00000 0.05128 0.05127 -0.02173 D41 -1.16337 -0.00006 0.00000 -0.05405 -0.05393 -1.21729 D42 1.59355 -0.00021 0.00000 -0.05554 -0.05543 1.53812 D43 0.84925 -0.00011 0.00000 -0.05232 -0.05240 0.79685 D44 -2.67702 -0.00026 0.00000 -0.05382 -0.05390 -2.73092 D45 3.01120 -0.00022 0.00000 -0.05125 -0.05126 2.95994 D46 -0.51506 -0.00037 0.00000 -0.05275 -0.05276 -0.56783 D47 1.37022 -0.00080 0.00000 0.09160 0.09026 1.46048 D48 -2.84800 -0.00072 0.00000 0.08677 0.08617 -2.76183 D49 -0.82704 -0.00098 0.00000 0.08744 0.08664 -0.74040 D50 -2.90779 0.00006 0.00000 -0.04181 -0.04185 -2.94964 D51 0.62558 0.00021 0.00000 -0.02887 -0.02890 0.59667 D52 -0.73876 0.00003 0.00000 -0.04445 -0.04436 -0.78312 D53 2.79461 0.00018 0.00000 -0.03151 -0.03141 2.76320 D54 1.27348 -0.00013 0.00000 -0.04929 -0.04942 1.22406 D55 -1.47635 0.00003 0.00000 -0.03636 -0.03647 -1.51282 D56 -0.60415 -0.00023 0.00000 -0.00206 -0.00212 -0.60627 D57 2.70546 -0.00018 0.00000 -0.00478 -0.00480 2.70066 D58 2.94791 -0.00008 0.00000 0.01003 0.00995 2.95786 D59 -0.02567 -0.00004 0.00000 0.00731 0.00728 -0.01839 D60 -2.72761 0.00019 0.00000 0.02855 0.02855 -2.69906 D61 0.58770 0.00040 0.00000 0.02276 0.02280 0.61050 D62 0.01142 0.00000 0.00000 0.02745 0.02745 0.03886 D63 -2.95646 0.00020 0.00000 0.02166 0.02170 -2.93476 D64 -0.01504 -0.00020 0.00000 0.00584 0.00583 -0.00920 D65 2.95950 -0.00023 0.00000 0.00782 0.00778 2.96728 D66 -2.98361 0.00000 0.00000 0.00041 0.00043 -2.98318 D67 -0.00908 -0.00003 0.00000 0.00239 0.00238 -0.00670 Item Value Threshold Converged? Maximum Force 0.004084 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.230530 0.001800 NO RMS Displacement 0.060422 0.001200 NO Predicted change in Energy=-3.957740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.853385 0.681324 -3.476139 2 6 0 -10.171482 0.210723 -3.633296 3 8 0 -10.306552 -1.002347 -3.656599 4 6 0 -8.890024 2.089405 -3.509020 5 8 0 -7.815740 2.660523 -3.410091 6 6 0 -10.299901 2.533532 -3.664118 7 1 0 -10.523172 3.494803 -4.134191 8 6 0 -11.092909 1.369346 -3.738097 9 1 0 -12.045687 1.270028 -4.263838 10 6 0 -10.996549 1.049167 -0.928511 11 1 0 -11.397793 0.805252 0.094864 12 1 0 -10.369681 0.170580 -1.241159 13 6 0 -10.139343 2.304020 -0.842020 14 1 0 -9.068506 2.056596 -1.079214 15 1 0 -10.141592 2.684578 0.218108 16 6 0 -10.621023 3.413996 -1.710880 17 1 0 -9.934766 4.269300 -1.826861 18 6 0 -12.163455 1.192410 -1.843244 19 1 0 -12.708969 0.264420 -2.077265 20 6 0 -12.789061 2.434519 -1.979538 21 1 0 -13.842638 2.502490 -2.286243 22 6 0 -11.994461 3.577681 -1.917207 23 1 0 -12.409034 4.561498 -2.179948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408384 0.000000 3 O 2.231369 1.220789 0.000000 4 C 1.408942 2.277505 3.404007 0.000000 5 O 2.235688 3.406004 4.436387 1.220676 0.000000 6 C 2.357630 2.326560 3.535893 1.486290 2.500343 7 H 3.337198 3.340623 4.527624 2.243469 2.924129 8 C 2.357427 1.484054 2.499986 2.328876 3.537593 9 H 3.340334 2.243290 2.925238 3.346541 4.533741 10 C 3.349457 2.949505 3.482422 3.489781 4.344220 11 H 4.386506 3.969443 4.304845 4.574488 5.343954 12 H 2.748663 2.400669 2.685906 3.318805 4.174530 13 C 3.350435 3.489147 4.345328 2.952922 3.481553 14 H 2.771804 3.338733 4.187219 2.436574 2.714247 15 H 4.395449 4.577572 5.351073 3.976449 4.309756 16 C 3.702456 3.762809 4.836197 2.825634 3.365212 17 H 4.094274 4.448740 5.592534 2.945011 3.095974 18 C 3.726140 2.852359 3.399015 3.780842 4.849020 19 H 4.122643 2.977072 3.141752 4.468203 5.609049 20 C 4.561036 3.812073 4.559324 4.202488 5.179911 21 H 5.442898 4.532563 5.163880 5.118027 6.132822 22 C 4.548133 4.195786 5.181812 3.792936 4.531180 23 H 5.420195 5.103735 6.128402 4.501234 5.121065 6 7 8 9 10 6 C 0.000000 7 H 1.093097 0.000000 8 C 1.410554 2.235857 0.000000 9 H 2.236934 2.698978 1.092728 0.000000 10 C 3.189389 4.059754 2.829412 3.503409 0.000000 11 H 4.280451 5.087588 3.886225 4.431034 1.125961 12 H 3.385135 4.409495 2.862655 3.626894 1.123666 13 C 2.835964 3.521886 3.189069 4.051188 1.522149 14 H 2.902676 3.676598 3.411770 4.429912 2.180590 15 H 3.888387 4.443487 4.276260 5.070934 2.172616 16 C 2.166443 2.426631 2.917684 3.625446 2.519036 17 H 2.553767 2.503964 3.661127 4.403462 3.507660 18 C 2.930363 3.638679 2.183540 2.424700 1.489605 19 H 3.670229 4.409538 2.567270 2.496456 2.206319 20 C 3.007246 3.301663 2.665343 2.669583 2.497390 21 H 3.801379 3.926633 3.309517 2.942597 3.472147 22 C 2.648297 2.662062 3.000863 3.291590 2.892530 23 H 3.280831 2.917770 3.788120 3.912595 3.987190 11 12 13 14 15 11 H 0.000000 12 H 1.801327 0.000000 13 C 2.169736 2.182643 0.000000 14 H 2.893078 2.297028 1.124354 0.000000 15 H 2.263868 2.915763 1.126367 1.796920 0.000000 16 C 3.266440 3.286877 1.489625 2.156814 2.117286 17 H 4.222926 4.163136 2.207735 2.491073 2.595385 18 C 2.119526 2.150410 2.516974 3.302918 3.250180 19 H 2.594190 2.485990 3.505535 4.178633 4.209195 20 C 2.982160 3.394704 2.886517 3.846548 3.449821 21 H 3.811502 4.311778 3.979895 4.944499 4.472434 22 C 3.477183 3.834747 2.493933 3.402520 2.964848 23 H 4.506303 4.931576 3.469548 4.318018 3.796682 16 17 18 19 20 16 C 0.000000 17 H 1.102699 0.000000 18 C 2.707779 3.799287 0.000000 19 H 3.796523 4.878316 1.101597 0.000000 20 C 2.394147 3.396576 1.397424 2.173774 0.000000 21 H 3.397159 4.313248 2.175365 2.517505 1.099415 22 C 1.398462 2.174590 2.392394 3.393205 1.393590 23 H 2.175723 2.516357 3.394766 4.308757 2.169937 21 22 23 21 H 0.000000 22 C 2.169789 0.000000 23 H 2.511182 1.099455 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 8 0 -2.080268 0.001179 0.279313 2 6 0 -1.432068 1.138899 -0.239316 3 8 0 -1.899127 2.217232 0.091411 4 6 0 -1.431077 -1.138601 -0.235051 5 8 0 -1.889488 -2.219136 0.100140 6 6 0 -0.300029 -0.704331 -1.095979 7 1 0 0.048893 -1.347365 -1.908150 8 6 0 -0.299822 0.706223 -1.095603 9 1 0 0.060550 1.351577 -1.900403 10 6 0 0.969525 0.768093 1.432341 11 1 0 1.686895 1.140996 2.215993 12 1 0 -0.044654 1.157272 1.719754 13 6 0 0.971119 -0.754043 1.438662 14 1 0 -0.034570 -1.139353 1.761611 15 1 0 1.705746 -1.122781 2.208764 16 6 0 1.362323 -1.353492 0.132292 17 1 0 1.197874 -2.439085 0.030362 18 6 0 1.388279 1.354159 0.128464 19 1 0 1.233877 2.439078 0.016088 20 6 0 2.329720 0.687931 -0.660599 21 1 0 2.954141 1.240334 -1.377302 22 6 0 2.312659 -0.705553 -0.663152 23 1 0 2.918530 -1.270581 -1.385970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228108 0.8754384 0.6719010 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 470.2372794880 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999463 0.023013 -0.000441 0.023312 Ang= 3.75 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) = -0.502656411832E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 8 0.002189755 0.000195344 -0.000138511 2 6 0.000125497 -0.003207870 0.000625493 3 8 -0.000210713 -0.000297004 0.000033066 4 6 0.001767390 0.000323182 0.000963972 5 8 0.000020581 -0.000492080 -0.000027869 6 6 -0.002515367 0.001786159 0.000514969 7 1 -0.000505813 -0.000097170 0.000381400 8 6 -0.003231811 0.002435120 0.000466624 9 1 0.000070319 0.000446599 0.000084060 10 6 -0.000519293 0.000645054 -0.000405477 11 1 -0.000014329 -0.000085943 0.000009445 12 1 0.000505347 -0.000044974 0.000509708 13 6 0.000948564 -0.000142255 0.000138279 14 1 -0.000307051 -0.000017102 -0.000649836 15 1 -0.000434913 -0.000160706 0.000050271 16 6 -0.002424380 0.000710560 -0.000990055 17 1 -0.000133265 -0.000408043 -0.000020477 18 6 -0.000616885 0.002044048 -0.000802829 19 1 -0.000231232 -0.000178895 0.000082287 20 6 0.000875993 -0.004643560 -0.000943359 21 1 0.000060307 -0.000115217 -0.000204352 22 6 0.004534840 0.001300016 0.000287122 23 1 0.000046460 0.000004736 0.000036068 ------------------------------------------------------------------- Cartesian Forces: Max 0.004643560 RMS 0.001254510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007388752 RMS 0.001354144 Search for a saddle point. Step number 28 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 12 16 17 18 19 20 24 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.37968 0.00126 0.00457 0.00623 0.00892 Eigenvalues --- 0.01095 0.01301 0.01447 0.01681 0.02338 Eigenvalues --- 0.02491 0.02645 0.02836 0.03085 0.03221 Eigenvalues --- 0.03458 0.03594 0.04167 0.04440 0.04662 Eigenvalues --- 0.05900 0.06153 0.06945 0.07237 0.07658 Eigenvalues --- 0.07842 0.08821 0.09435 0.10007 0.10524 Eigenvalues --- 0.10775 0.10949 0.11310 0.14115 0.18048 Eigenvalues --- 0.18675 0.19943 0.21407 0.22236 0.24286 Eigenvalues --- 0.28546 0.29150 0.30511 0.34059 0.36618 Eigenvalues --- 0.38311 0.39779 0.39868 0.40438 0.41127 Eigenvalues --- 0.41687 0.42456 0.43070 0.43589 0.46273 Eigenvalues --- 0.49596 0.58046 0.68649 0.72939 0.74244 Eigenvalues --- 0.90465 1.00690 1.09903 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 R8 1 -0.36008 -0.33346 0.31297 -0.18091 -0.17741 R20 R22 D31 D27 R24 1 0.17481 0.17076 -0.16869 -0.15760 -0.14998 RFO step: Lambda0=1.733517965D-04 Lambda=-5.37065671D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01421733 RMS(Int)= 0.00010705 Iteration 2 RMS(Cart)= 0.00014503 RMS(Int)= 0.00003359 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66146 0.00178 0.00000 0.00350 0.00351 2.66497 R2 2.66251 0.00059 0.00000 -0.00021 -0.00022 2.66230 R3 2.30696 0.00032 0.00000 -0.00069 -0.00069 2.30627 R4 2.80446 0.00410 0.00000 0.01156 0.01155 2.81600 R5 4.53661 -0.00142 0.00000 0.04309 0.04307 4.57968 R6 2.30674 -0.00021 0.00000 -0.00029 -0.00029 2.30646 R7 2.80868 0.00336 0.00000 0.00609 0.00609 2.81477 R8 4.60446 -0.00164 0.00000 -0.03355 -0.03353 4.57093 R9 2.06565 -0.00015 0.00000 -0.00102 -0.00102 2.06463 R10 2.66556 0.00002 0.00000 -0.00252 -0.00252 2.66304 R11 2.06496 -0.00014 0.00000 -0.00078 -0.00078 2.06417 R12 2.12776 0.00003 0.00000 0.00088 0.00088 2.12864 R13 2.12342 -0.00115 0.00000 0.00079 0.00080 2.12423 R14 2.87645 0.00006 0.00000 0.00089 0.00087 2.87731 R15 2.81495 -0.00030 0.00000 -0.00008 -0.00006 2.81489 R16 2.12472 -0.00140 0.00000 0.00177 0.00176 2.12649 R17 2.12852 -0.00001 0.00000 0.00005 0.00005 2.12857 R18 2.81498 -0.00007 0.00000 -0.00018 -0.00021 2.81477 R19 2.08380 -0.00040 0.00000 -0.00056 -0.00056 2.08324 R20 2.64271 -0.00330 0.00000 -0.01081 -0.01081 2.63190 R21 2.08172 0.00025 0.00000 -0.00090 -0.00090 2.08081 R22 2.64075 -0.00312 0.00000 -0.00986 -0.00983 2.63092 R23 2.07759 -0.00001 0.00000 0.00037 0.00037 2.07796 R24 2.63350 0.00266 0.00000 0.00768 0.00770 2.64121 R25 2.07767 -0.00002 0.00000 0.00014 0.00014 2.07780 A1 1.88283 -0.00034 0.00000 0.00132 0.00122 1.88405 A2 2.02384 0.00032 0.00000 0.00378 0.00381 2.02766 A3 1.90508 0.00000 0.00000 -0.00352 -0.00356 1.90152 A4 1.54246 0.00099 0.00000 0.00660 0.00659 1.54905 A5 2.35426 -0.00031 0.00000 -0.00026 -0.00025 2.35401 A6 1.56407 0.00056 0.00000 -0.01194 -0.01191 1.55216 A7 1.60296 -0.00174 0.00000 0.00632 0.00629 1.60926 A8 2.02952 -0.00051 0.00000 -0.00322 -0.00318 2.02635 A9 1.90259 0.00063 0.00000 0.00199 0.00195 1.90453 A10 1.53596 0.00107 0.00000 0.00846 0.00843 1.54440 A11 2.35107 -0.00011 0.00000 0.00123 0.00123 2.35230 A12 1.56074 0.00053 0.00000 -0.01160 -0.01160 1.54914 A13 1.60941 -0.00183 0.00000 0.00305 0.00308 1.61249 A14 2.09602 0.00057 0.00000 0.00929 0.00930 2.10532 A15 1.86726 -0.00012 0.00000 -0.00131 -0.00133 1.86593 A16 2.19990 -0.00049 0.00000 -0.00391 -0.00394 2.19596 A17 1.86669 -0.00018 0.00000 0.00209 0.00206 1.86874 A18 2.09946 0.00056 0.00000 0.00090 0.00090 2.10037 A19 2.20240 -0.00044 0.00000 -0.00008 -0.00007 2.20233 A20 1.85700 0.00035 0.00000 -0.00635 -0.00637 1.85063 A21 1.90459 -0.00100 0.00000 0.00045 0.00048 1.90506 A22 1.87528 0.00133 0.00000 -0.00243 -0.00240 1.87288 A23 1.92434 0.00130 0.00000 -0.00445 -0.00449 1.91986 A24 1.91915 -0.00208 0.00000 0.00844 0.00852 1.92767 A25 1.97880 0.00012 0.00000 0.00366 0.00356 1.98235 A26 1.88624 -0.00739 0.00000 -0.02455 -0.02455 1.86169 A27 1.92085 0.00118 0.00000 -0.00109 -0.00110 1.91975 A28 1.90804 -0.00119 0.00000 -0.00433 -0.00429 1.90375 A29 1.98127 0.00019 0.00000 0.00043 0.00033 1.98160 A30 1.84918 0.00077 0.00000 0.00316 0.00316 1.85234 A31 1.92718 -0.00204 0.00000 0.00106 0.00111 1.92829 A32 1.87190 0.00113 0.00000 0.00094 0.00096 1.87286 A33 1.85165 -0.00712 0.00000 0.00964 0.00960 1.86125 A34 2.02425 -0.00004 0.00000 -0.00373 -0.00372 2.02053 A35 2.08385 0.00005 0.00000 0.00771 0.00758 2.09143 A36 2.10006 0.00019 0.00000 0.00176 0.00177 2.10183 A37 2.02347 0.00019 0.00000 -0.00107 -0.00104 2.02243 A38 2.08986 -0.00007 0.00000 0.00116 0.00108 2.09094 A39 2.10176 0.00004 0.00000 0.00083 0.00086 2.10262 A40 2.10735 -0.00032 0.00000 0.00030 0.00032 2.10768 A41 2.05953 0.00042 0.00000 0.00387 0.00383 2.06336 A42 2.10386 -0.00005 0.00000 -0.00469 -0.00468 2.09918 A43 2.06073 0.00003 0.00000 0.00164 0.00157 2.06229 A44 2.10635 -0.00009 0.00000 0.00192 0.00194 2.10829 A45 2.10405 0.00008 0.00000 -0.00429 -0.00425 2.09980 D1 3.11396 -0.00018 0.00000 0.02229 0.02229 3.13626 D2 -0.02470 -0.00059 0.00000 0.02112 0.02110 -0.00360 D3 -1.61971 0.00090 0.00000 0.01208 0.01211 -1.60760 D4 -3.11858 0.00020 0.00000 -0.02228 -0.02231 -3.14089 D5 0.02260 0.00064 0.00000 -0.01978 -0.01981 0.00279 D6 1.62225 -0.00094 0.00000 -0.01369 -0.01368 1.60856 D7 0.01735 0.00032 0.00000 -0.01428 -0.01427 0.00308 D8 2.69194 0.00007 0.00000 -0.00883 -0.00880 2.68314 D9 -3.12053 -0.00019 0.00000 -0.01577 -0.01579 -3.13632 D10 -0.44593 -0.00045 0.00000 -0.01032 -0.01032 -0.45626 D11 1.56931 0.00077 0.00000 -0.00520 -0.00523 1.56408 D12 -2.03928 0.00051 0.00000 0.00026 0.00023 -2.03905 D13 1.82459 -0.00054 0.00000 0.00395 0.00394 1.82853 D14 -2.43433 -0.00026 0.00000 0.00801 0.00799 -2.42634 D15 -0.07984 -0.00059 0.00000 0.00743 0.00741 -0.07244 D16 -2.67583 -0.00017 0.00000 0.00507 0.00505 -2.67078 D17 -0.01176 -0.00044 0.00000 0.01091 0.01091 -0.00085 D18 0.46524 0.00038 0.00000 0.00823 0.00821 0.47345 D19 3.12930 0.00011 0.00000 0.01407 0.01407 -3.13981 D20 2.06012 -0.00070 0.00000 -0.00500 -0.00501 2.05511 D21 -1.55900 -0.00096 0.00000 0.00084 0.00085 -1.55815 D22 -1.83356 0.00008 0.00000 -0.00453 -0.00449 -1.83805 D23 2.41939 0.00064 0.00000 -0.00157 -0.00152 2.41787 D24 0.06807 0.00078 0.00000 -0.00237 -0.00233 0.06574 D25 -0.00330 0.00006 0.00000 0.00196 0.00198 -0.00132 D26 -2.64233 -0.00001 0.00000 -0.00431 -0.00429 -2.64662 D27 2.62416 0.00017 0.00000 0.01298 0.01296 2.63712 D28 -0.01488 0.00009 0.00000 0.00671 0.00669 -0.00819 D29 2.77417 -0.00198 0.00000 -0.00396 -0.00395 2.77022 D30 -1.44593 -0.00227 0.00000 -0.00945 -0.00937 -1.45530 D31 0.74849 -0.00268 0.00000 -0.00189 -0.00189 0.74660 D32 2.00220 0.00081 0.00000 0.02201 0.02204 2.02424 D33 -0.02200 -0.00010 0.00000 0.02132 0.02133 -0.00068 D34 -2.11103 -0.00082 0.00000 0.02288 0.02289 -2.08814 D35 -0.03143 0.00023 0.00000 0.03197 0.03199 0.00057 D36 -2.05562 -0.00068 0.00000 0.03128 0.03128 -2.02435 D37 2.13853 -0.00140 0.00000 0.03284 0.03284 2.17138 D38 -2.19169 0.00188 0.00000 0.02161 0.02163 -2.17006 D39 2.06730 0.00096 0.00000 0.02092 0.02091 2.08821 D40 -0.02173 0.00024 0.00000 0.02248 0.02248 0.00075 D41 -1.21729 -0.00009 0.00000 -0.00017 -0.00018 -1.21747 D42 1.53812 0.00036 0.00000 0.00246 0.00245 1.54057 D43 0.79685 -0.00003 0.00000 -0.00464 -0.00463 0.79222 D44 -2.73092 0.00042 0.00000 -0.00200 -0.00200 -2.73293 D45 2.95994 0.00017 0.00000 -0.00134 -0.00132 2.95862 D46 -0.56783 0.00062 0.00000 0.00130 0.00130 -0.56653 D47 1.46048 0.00206 0.00000 0.00219 0.00217 1.46264 D48 -2.76183 0.00170 0.00000 -0.00171 -0.00170 -2.76353 D49 -0.74040 0.00244 0.00000 0.00166 0.00174 -0.73866 D50 -2.94964 -0.00020 0.00000 -0.01555 -0.01553 -2.96517 D51 0.59667 -0.00075 0.00000 -0.03057 -0.03056 0.56611 D52 -0.78312 -0.00009 0.00000 -0.01584 -0.01587 -0.79899 D53 2.76320 -0.00064 0.00000 -0.03086 -0.03090 2.73230 D54 1.22406 0.00040 0.00000 -0.01104 -0.01102 1.21304 D55 -1.51282 -0.00015 0.00000 -0.02605 -0.02604 -1.53886 D56 -0.60627 0.00052 0.00000 0.01341 0.01348 -0.59279 D57 2.70066 0.00043 0.00000 0.01881 0.01888 2.71954 D58 2.95786 0.00000 0.00000 -0.00107 -0.00106 2.95680 D59 -0.01839 -0.00009 0.00000 0.00433 0.00434 -0.01405 D60 -2.69906 -0.00047 0.00000 -0.02329 -0.02327 -2.72233 D61 0.61050 -0.00086 0.00000 -0.01934 -0.01934 0.59116 D62 0.03886 0.00004 0.00000 -0.02095 -0.02094 0.01792 D63 -2.93476 -0.00035 0.00000 -0.01700 -0.01701 -2.95177 D64 -0.00920 0.00029 0.00000 0.01027 0.01032 0.00111 D65 2.96728 0.00037 0.00000 0.00550 0.00555 2.97282 D66 -2.98318 -0.00007 0.00000 0.01372 0.01373 -2.96945 D67 -0.00670 0.00001 0.00000 0.00894 0.00896 0.00227 Item Value Threshold Converged? Maximum Force 0.007389 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.081727 0.001800 NO RMS Displacement 0.014237 0.001200 NO Predicted change in Energy=-1.872943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.858780 0.683152 -3.492389 2 6 0 -10.180745 0.212336 -3.632100 3 8 0 -10.322243 -0.999811 -3.642679 4 6 0 -8.895469 2.091406 -3.508813 5 8 0 -7.820123 2.657916 -3.397563 6 6 0 -10.307184 2.540963 -3.662473 7 1 0 -10.537512 3.503931 -4.124335 8 6 0 -11.101430 1.379308 -3.737489 9 1 0 -12.056233 1.283504 -4.259331 10 6 0 -10.994534 1.050541 -0.923864 11 1 0 -11.402466 0.816679 0.099727 12 1 0 -10.363777 0.167143 -1.215984 13 6 0 -10.131874 2.302632 -0.843718 14 1 0 -9.064481 2.051269 -1.096226 15 1 0 -10.122512 2.675842 0.219008 16 6 0 -10.621438 3.418139 -1.700817 17 1 0 -9.937604 4.276205 -1.807501 18 6 0 -12.157911 1.186360 -1.844156 19 1 0 -12.702495 0.256561 -2.070791 20 6 0 -12.778495 2.423199 -1.997075 21 1 0 -13.824504 2.490323 -2.329491 22 6 0 -11.987631 3.573185 -1.922637 23 1 0 -12.406281 4.553061 -2.193808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410241 0.000000 3 O 2.235324 1.220423 0.000000 4 C 1.408828 2.279921 3.407231 0.000000 5 O 2.233270 3.407112 4.438429 1.220524 0.000000 6 C 2.361835 2.332255 3.540861 1.489514 2.503862 7 H 3.342797 3.347264 4.534537 2.251755 2.937369 8 C 2.360971 1.490165 2.505260 2.329300 3.537989 9 H 3.342503 2.249061 2.932662 3.347598 4.536109 10 C 3.360616 2.949472 3.471005 3.488759 4.333558 11 H 4.403574 3.972955 4.297921 4.575098 5.334264 12 H 2.777282 2.423460 2.693019 3.334034 4.175334 13 C 3.355435 3.485226 4.333192 2.945513 3.463025 14 H 2.766885 3.325414 4.168390 2.418832 2.685628 15 H 4.397988 4.572012 5.335068 3.967852 4.287295 16 C 3.714411 3.768453 4.835145 2.829848 3.362180 17 H 4.112510 4.461313 5.599301 2.958691 3.103366 18 C 3.722117 2.838072 3.373975 3.772760 4.836833 19 H 4.120323 2.966288 3.116873 4.464080 5.600391 20 C 4.541793 3.782793 4.523072 4.180111 5.157703 21 H 5.410786 4.490322 5.115792 5.083829 6.100938 22 C 4.539396 4.181197 5.161816 3.777974 4.514559 23 H 5.408074 5.085626 6.105475 4.484951 5.106216 6 7 8 9 10 6 C 0.000000 7 H 1.092555 0.000000 8 C 1.409218 2.231967 0.000000 9 H 2.235312 2.693518 1.092313 0.000000 10 C 3.192772 4.058449 2.834784 3.508108 0.000000 11 H 4.280999 5.080568 3.889910 4.432463 1.126427 12 H 3.409330 4.429768 2.893348 3.656861 1.124092 13 C 2.834240 3.517117 3.188491 4.050703 1.522608 14 H 2.893049 3.667354 3.402493 4.421004 2.180887 15 H 3.888212 4.441012 4.277049 5.072811 2.169835 16 C 2.171702 2.426489 2.921516 3.627850 2.519598 17 H 2.566822 2.514760 3.670334 4.410932 3.507538 18 C 2.926844 3.632636 2.176715 2.419266 1.489574 19 H 3.672800 4.410171 2.569406 2.502393 2.205216 20 C 2.982415 3.273411 2.632735 2.634078 2.493690 21 H 3.761774 3.879843 3.260666 2.882269 3.472390 22 C 2.629908 2.637255 2.981968 3.272229 2.889207 23 H 3.257564 2.884425 3.762750 3.883159 3.984148 11 12 13 14 15 11 H 0.000000 12 H 1.797740 0.000000 13 C 2.170840 2.180063 0.000000 14 H 2.901842 2.291821 1.125287 0.000000 15 H 2.260310 2.900170 1.126393 1.799823 0.000000 16 C 3.258765 3.297033 1.489512 2.158235 2.117937 17 H 4.213272 4.173237 2.204906 2.493711 2.588840 18 C 2.118028 2.156924 2.520270 3.297995 3.258535 19 H 2.591323 2.491645 3.507165 4.172037 4.213362 20 C 2.978412 3.395697 2.889528 3.839760 3.468299 21 H 3.816864 4.314359 3.984754 4.936752 4.498223 22 C 3.468529 3.838930 2.494434 3.397644 2.978345 23 H 4.497610 4.936015 3.472766 4.316396 3.815919 16 17 18 19 20 16 C 0.000000 17 H 1.102402 0.000000 18 C 2.713324 3.805029 0.000000 19 H 3.803058 4.885845 1.101118 0.000000 20 C 2.393860 3.397092 1.392221 2.169223 0.000000 21 H 3.393479 4.309273 2.171037 2.513070 1.099609 22 C 1.392740 2.170277 2.394177 3.396023 1.397667 23 H 2.171809 2.514011 3.393909 4.308455 2.171073 21 22 23 21 H 0.000000 22 C 2.170765 0.000000 23 H 2.506921 1.099527 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 8 0 -2.085740 -0.001481 0.263653 2 6 0 -1.427754 1.140026 -0.239136 3 8 0 -1.884894 2.218930 0.102068 4 6 0 -1.425839 -1.139895 -0.239676 5 8 0 -1.878633 -2.219493 0.105467 6 6 0 -0.291176 -0.705109 -1.101159 7 1 0 0.068880 -1.343456 -1.911435 8 6 0 -0.291954 0.704108 -1.099675 9 1 0 0.072235 1.350042 -1.901725 10 6 0 0.968462 0.763122 1.438803 11 1 0 1.694820 1.130908 2.217246 12 1 0 -0.040474 1.150498 1.747948 13 6 0 0.964214 -0.759481 1.439305 14 1 0 -0.048156 -1.141310 1.748473 15 1 0 1.689349 -1.129395 2.217832 16 6 0 1.370593 -1.355879 0.136304 17 1 0 1.215939 -2.442923 0.037782 18 6 0 1.377072 1.357438 0.135478 19 1 0 1.223153 2.442915 0.032956 20 6 0 2.304740 0.697141 -0.665597 21 1 0 2.908653 1.250150 -1.399498 22 6 0 2.302313 -0.700524 -0.665028 23 1 0 2.905698 -1.256768 -1.396792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191982 0.8806389 0.6752666 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 470.4801143101 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000951 0.000192 -0.000541 Ang= -0.13 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) = -0.503952762914E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 8 -0.000673790 -0.000609540 0.000357513 2 6 -0.000540680 0.001661135 0.000049564 3 8 0.000155965 0.000326640 -0.000121118 4 6 -0.000588223 0.000879169 0.000134985 5 8 0.000101742 0.000055788 -0.000314828 6 6 0.000379615 -0.002224842 -0.001421276 7 1 0.000342070 0.000188431 0.000392555 8 6 0.001619675 -0.000874104 -0.000989361 9 1 0.000002090 0.000066253 -0.000146055 10 6 0.000379251 0.000007085 0.000410196 11 1 -0.000117337 0.000213268 -0.000034964 12 1 -0.000152925 0.000105120 -0.000483038 13 6 0.000244512 -0.000729399 0.000272130 14 1 -0.000854893 0.000384260 -0.000195372 15 1 -0.000049126 0.000078538 -0.000092896 16 6 0.000277690 0.000658567 0.001321481 17 1 0.000122104 -0.000163597 -0.000339834 18 6 0.000374825 0.000097399 0.001460063 19 1 -0.000178244 -0.000703232 -0.000318861 20 6 -0.000765065 0.000155704 -0.000174130 21 1 -0.000056560 0.000008576 0.000090374 22 6 -0.000025711 0.000386460 0.000109472 23 1 0.000003015 0.000032321 0.000033402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002224842 RMS 0.000609053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004289508 RMS 0.000731844 Search for a saddle point. Step number 29 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 12 16 17 18 19 20 22 24 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39214 -0.00117 0.00340 0.00783 0.00913 Eigenvalues --- 0.01119 0.01291 0.01512 0.01698 0.02338 Eigenvalues --- 0.02481 0.02625 0.02821 0.03087 0.03219 Eigenvalues --- 0.03431 0.03580 0.04310 0.04462 0.04686 Eigenvalues --- 0.05874 0.06200 0.06925 0.07240 0.07660 Eigenvalues --- 0.07860 0.08792 0.09425 0.10063 0.10513 Eigenvalues --- 0.10777 0.10983 0.11349 0.14595 0.18108 Eigenvalues --- 0.18924 0.19949 0.21446 0.22293 0.24413 Eigenvalues --- 0.28584 0.29166 0.30576 0.34094 0.36922 Eigenvalues --- 0.38383 0.39788 0.39876 0.40446 0.41141 Eigenvalues --- 0.41737 0.42472 0.43064 0.43669 0.46281 Eigenvalues --- 0.49853 0.58134 0.68717 0.72960 0.74840 Eigenvalues --- 0.90545 1.00690 1.09920 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 R20 1 -0.37157 -0.32000 0.30696 -0.21268 0.17542 D31 R22 D26 R24 D27 1 -0.17147 0.17127 0.15406 -0.15084 -0.14988 RFO step: Lambda0=9.035641537D-05 Lambda=-1.18033194D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.04703093 RMS(Int)= 0.00207083 Iteration 2 RMS(Cart)= 0.00264091 RMS(Int)= 0.00072945 Iteration 3 RMS(Cart)= 0.00001080 RMS(Int)= 0.00072943 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00072943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66497 -0.00055 0.00000 -0.00567 -0.00694 2.65803 R2 2.66230 0.00012 0.00000 0.00403 0.00309 2.66539 R3 2.30627 -0.00034 0.00000 0.00015 0.00015 2.30642 R4 2.81600 -0.00190 0.00000 -0.00358 -0.00344 2.81257 R5 4.57968 0.00106 0.00000 0.15759 0.15718 4.73685 R6 2.30646 0.00009 0.00000 0.00005 0.00005 2.30650 R7 2.81477 -0.00128 0.00000 0.00083 0.00070 2.81548 R8 4.57093 0.00104 0.00000 -0.20077 -0.20037 4.37056 R9 2.06463 -0.00007 0.00000 -0.00032 -0.00032 2.06431 R10 2.66304 -0.00074 0.00000 0.00873 0.00876 2.67180 R11 2.06417 0.00006 0.00000 0.00201 0.00201 2.06618 R12 2.12864 -0.00003 0.00000 0.00010 0.00010 2.12874 R13 2.12423 0.00050 0.00000 -0.00278 -0.00272 2.12151 R14 2.87731 -0.00041 0.00000 -0.00575 -0.00450 2.87281 R15 2.81489 -0.00049 0.00000 -0.00009 -0.00033 2.81456 R16 2.12649 -0.00022 0.00000 -0.00551 -0.00461 2.12188 R17 2.12857 -0.00006 0.00000 -0.00171 -0.00171 2.12686 R18 2.81477 -0.00021 0.00000 -0.00105 -0.00090 2.81387 R19 2.08324 -0.00002 0.00000 -0.00144 -0.00144 2.08180 R20 2.63190 0.00036 0.00000 0.00791 0.00811 2.64001 R21 2.08081 0.00075 0.00000 0.01004 0.01004 2.09085 R22 2.63092 0.00069 0.00000 0.01308 0.01298 2.64389 R23 2.07796 0.00003 0.00000 -0.00059 -0.00059 2.07737 R24 2.64121 0.00051 0.00000 -0.00505 -0.00494 2.63627 R25 2.07780 0.00002 0.00000 0.00005 0.00005 2.07785 A1 1.88405 -0.00006 0.00000 0.00127 0.00129 1.88533 A2 2.02766 -0.00027 0.00000 -0.00179 -0.00184 2.02582 A3 1.90152 0.00018 0.00000 0.00471 0.00490 1.90642 A4 1.54905 -0.00099 0.00000 0.04892 0.04755 1.59660 A5 2.35401 0.00008 0.00000 -0.00291 -0.00308 2.35093 A6 1.55216 -0.00044 0.00000 -0.04560 -0.04506 1.50710 A7 1.60926 0.00168 0.00000 0.00304 0.00312 1.61238 A8 2.02635 0.00017 0.00000 0.00028 -0.00022 2.02613 A9 1.90453 -0.00058 0.00000 -0.00323 -0.00288 1.90165 A10 1.54440 -0.00079 0.00000 -0.03740 -0.03765 1.50675 A11 2.35230 0.00041 0.00000 0.00294 0.00309 2.35539 A12 1.54914 -0.00041 0.00000 0.03096 0.03159 1.58073 A13 1.61249 0.00148 0.00000 -0.00521 -0.00593 1.60656 A14 2.10532 -0.00057 0.00000 -0.01208 -0.01183 2.09349 A15 1.86593 0.00047 0.00000 0.00133 0.00091 1.86684 A16 2.19596 0.00025 0.00000 0.01455 0.01486 2.21082 A17 1.86874 -0.00002 0.00000 -0.00402 -0.00432 1.86443 A18 2.10037 0.00003 0.00000 0.01389 0.01362 2.11399 A19 2.20233 0.00007 0.00000 -0.02142 -0.02104 2.18129 A20 1.85063 0.00002 0.00000 0.01686 0.01603 1.86666 A21 1.90506 0.00042 0.00000 -0.00049 -0.00076 1.90430 A22 1.87288 -0.00065 0.00000 -0.01293 -0.01201 1.86086 A23 1.91986 -0.00057 0.00000 0.00287 0.00558 1.92544 A24 1.92767 0.00067 0.00000 -0.00551 -0.00617 1.92150 A25 1.98235 0.00011 0.00000 0.00011 -0.00187 1.98048 A26 1.86169 0.00413 0.00000 -0.05868 -0.05839 1.80330 A27 1.91975 -0.00060 0.00000 -0.00199 0.00117 1.92092 A28 1.90375 0.00050 0.00000 0.00724 0.00692 1.91067 A29 1.98160 0.00024 0.00000 -0.00161 -0.00357 1.97803 A30 1.85234 -0.00010 0.00000 0.00140 0.00045 1.85279 A31 1.92829 0.00063 0.00000 -0.01564 -0.01664 1.91165 A32 1.87286 -0.00069 0.00000 0.01153 0.01239 1.88525 A33 1.86125 0.00429 0.00000 0.09162 0.09320 1.95445 A34 2.02053 0.00008 0.00000 -0.00017 0.00018 2.02071 A35 2.09143 -0.00016 0.00000 0.00744 0.00681 2.09824 A36 2.10183 0.00010 0.00000 0.00167 0.00162 2.10345 A37 2.02243 -0.00010 0.00000 -0.00016 0.00043 2.02286 A38 2.09094 -0.00002 0.00000 -0.01842 -0.01948 2.07146 A39 2.10262 0.00011 0.00000 0.00779 0.00780 2.11042 A40 2.10768 0.00014 0.00000 0.00150 0.00160 2.10927 A41 2.06336 -0.00025 0.00000 -0.00645 -0.00673 2.05663 A42 2.09918 0.00011 0.00000 0.00491 0.00518 2.10436 A43 2.06229 -0.00009 0.00000 0.00003 0.00011 2.06240 A44 2.10829 0.00003 0.00000 -0.00211 -0.00213 2.10616 A45 2.09980 0.00005 0.00000 0.00186 0.00191 2.10170 D1 3.13626 0.00010 0.00000 0.02109 0.02134 -3.12559 D2 -0.00360 0.00056 0.00000 0.01434 0.01438 0.01078 D3 -1.60760 -0.00087 0.00000 -0.00559 -0.00548 -1.61309 D4 -3.14089 -0.00010 0.00000 -0.00876 -0.00894 3.13336 D5 0.00279 -0.00054 0.00000 -0.00646 -0.00655 -0.00377 D6 1.60856 0.00076 0.00000 -0.02488 -0.02568 1.58288 D7 0.00308 -0.00037 0.00000 -0.01710 -0.01697 -0.01390 D8 2.68314 -0.00018 0.00000 -0.04600 -0.04579 2.63735 D9 -3.13632 0.00021 0.00000 -0.02564 -0.02577 3.12109 D10 -0.45626 0.00041 0.00000 -0.05454 -0.05459 -0.51085 D11 1.56408 -0.00084 0.00000 0.03586 0.03469 1.59877 D12 -2.03905 -0.00065 0.00000 0.00696 0.00587 -2.03317 D13 1.82853 0.00035 0.00000 -0.06296 -0.06171 1.76682 D14 -2.42634 0.00013 0.00000 -0.06476 -0.06488 -2.49122 D15 -0.07244 0.00022 0.00000 -0.06926 -0.06872 -0.14116 D16 -2.67078 -0.00010 0.00000 -0.01626 -0.01639 -2.68717 D17 -0.00085 0.00031 0.00000 -0.00429 -0.00411 -0.00496 D18 0.47345 -0.00066 0.00000 -0.01335 -0.01336 0.46009 D19 -3.13981 -0.00025 0.00000 -0.00137 -0.00108 -3.14089 D20 2.05511 0.00025 0.00000 0.02528 0.02557 2.08068 D21 -1.55815 0.00066 0.00000 0.03725 0.03785 -1.52030 D22 -1.83805 -0.00007 0.00000 -0.05861 -0.06046 -1.89851 D23 2.41787 -0.00029 0.00000 -0.05904 -0.05964 2.35822 D24 0.06574 -0.00070 0.00000 -0.06308 -0.06410 0.00164 D25 -0.00132 0.00004 0.00000 0.01266 0.01245 0.01113 D26 -2.64662 -0.00015 0.00000 0.03124 0.03058 -2.61604 D27 2.63712 0.00019 0.00000 0.01586 0.01609 2.65321 D28 -0.00819 0.00000 0.00000 0.03444 0.03422 0.02604 D29 2.77022 0.00101 0.00000 0.04121 0.04028 2.81050 D30 -1.45530 0.00122 0.00000 0.05162 0.05157 -1.40373 D31 0.74660 0.00143 0.00000 0.04986 0.04873 0.79533 D32 2.02424 -0.00012 0.00000 0.15635 0.15680 2.18103 D33 -0.00068 0.00005 0.00000 0.15163 0.15159 0.15091 D34 -2.08814 0.00042 0.00000 0.13302 0.13329 -1.95485 D35 0.00057 -0.00006 0.00000 0.13472 0.13468 0.13524 D36 -2.02435 0.00011 0.00000 0.13000 0.12947 -1.89488 D37 2.17138 0.00048 0.00000 0.11138 0.11117 2.28254 D38 -2.17006 -0.00058 0.00000 0.13967 0.13987 -2.03019 D39 2.08821 -0.00041 0.00000 0.13495 0.13466 2.22287 D40 0.00075 -0.00004 0.00000 0.11633 0.11636 0.11711 D41 -1.21747 -0.00005 0.00000 -0.08582 -0.08622 -1.30369 D42 1.54057 -0.00003 0.00000 -0.11330 -0.11346 1.42711 D43 0.79222 -0.00004 0.00000 -0.07589 -0.07708 0.71514 D44 -2.73293 -0.00002 0.00000 -0.10337 -0.10432 -2.83725 D45 2.95862 -0.00019 0.00000 -0.07631 -0.07590 2.88272 D46 -0.56653 -0.00018 0.00000 -0.10380 -0.10315 -0.66967 D47 1.46264 -0.00120 0.00000 0.04030 0.04032 1.50296 D48 -2.76353 -0.00097 0.00000 0.04863 0.04940 -2.71413 D49 -0.73866 -0.00152 0.00000 0.05514 0.05587 -0.68279 D50 -2.96517 0.00030 0.00000 -0.04495 -0.04570 -3.01087 D51 0.56611 0.00021 0.00000 -0.06921 -0.06990 0.49622 D52 -0.79899 0.00017 0.00000 -0.06097 -0.05947 -0.85846 D53 2.73230 0.00008 0.00000 -0.08523 -0.08367 2.64862 D54 1.21304 0.00000 0.00000 -0.06099 -0.06081 1.15223 D55 -1.53886 -0.00009 0.00000 -0.08525 -0.08501 -1.62387 D56 -0.59279 -0.00007 0.00000 -0.00610 -0.00527 -0.59807 D57 2.71954 -0.00002 0.00000 -0.00488 -0.00471 2.71484 D58 2.95680 -0.00015 0.00000 -0.03117 -0.03038 2.92641 D59 -0.01405 -0.00010 0.00000 -0.02995 -0.02981 -0.04387 D60 -2.72233 0.00010 0.00000 0.02878 0.02826 -2.69407 D61 0.59116 0.00011 0.00000 0.02855 0.02749 0.61865 D62 0.01792 0.00008 0.00000 -0.00209 -0.00244 0.01548 D63 -2.95177 0.00009 0.00000 -0.00233 -0.00321 -2.95498 D64 0.00111 0.00003 0.00000 0.02385 0.02363 0.02474 D65 2.97282 -0.00003 0.00000 0.02223 0.02265 2.99548 D66 -2.96945 0.00004 0.00000 0.02396 0.02322 -2.94623 D67 0.00227 -0.00002 0.00000 0.02234 0.02224 0.02451 Item Value Threshold Converged? Maximum Force 0.004290 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.228625 0.001800 NO RMS Displacement 0.047296 0.001200 NO Predicted change in Energy=-3.197074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.839694 0.701757 -3.491737 2 6 0 -10.154261 0.217242 -3.616617 3 8 0 -10.283190 -0.996204 -3.592995 4 6 0 -8.889655 2.111076 -3.518814 5 8 0 -7.819631 2.688272 -3.410955 6 6 0 -10.307352 2.542228 -3.673746 7 1 0 -10.536951 3.507607 -4.130515 8 6 0 -11.090493 1.367189 -3.744166 9 1 0 -12.030333 1.272379 -4.294786 10 6 0 -11.026160 1.058418 -0.901360 11 1 0 -11.484143 0.913446 0.117557 12 1 0 -10.429502 0.134483 -1.126514 13 6 0 -10.119154 2.278037 -0.870339 14 1 0 -9.088023 2.000118 -1.217210 15 1 0 -10.006881 2.635231 0.191040 16 6 0 -10.629797 3.413696 -1.686891 17 1 0 -9.945379 4.269766 -1.797928 18 6 0 -12.156837 1.184248 -1.862636 19 1 0 -12.688076 0.245612 -2.109496 20 6 0 -12.789474 2.424917 -1.996641 21 1 0 -13.832804 2.491947 -2.336391 22 6 0 -12.002854 3.572116 -1.890164 23 1 0 -12.425080 4.560262 -2.123203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406570 0.000000 3 O 2.230920 1.220504 0.000000 4 C 1.410464 2.279343 3.406264 0.000000 5 O 2.234568 3.405699 4.435947 1.220549 0.000000 6 C 2.361034 2.330721 3.539436 1.489885 2.505822 7 H 3.340885 3.352170 4.542867 2.244562 2.927952 8 C 2.360639 1.488347 2.502043 2.334061 3.543279 9 H 3.339263 2.256739 2.948133 3.342066 4.529451 10 C 3.408503 2.973282 3.466752 3.538899 4.385923 11 H 4.479390 4.024593 4.342493 4.624812 5.387862 12 H 2.905782 2.506635 2.717239 3.464267 4.307195 13 C 3.315630 3.433680 4.261504 2.924716 3.451207 14 H 2.630757 3.173747 4.006336 2.312800 2.625812 15 H 4.320127 4.512942 5.251912 3.909725 4.214409 16 C 3.717062 3.763947 4.816699 2.842684 3.375747 17 H 4.101489 4.446821 5.573762 2.955663 3.101900 18 C 3.726957 2.832289 3.355453 3.778414 4.844660 19 H 4.114450 2.948293 3.086479 4.460283 5.600190 20 C 4.561289 3.800329 4.531432 4.198106 5.173875 21 H 5.428697 4.510536 5.132836 5.096852 6.111586 22 C 4.561752 4.201562 5.169761 3.805147 4.537989 23 H 5.442053 5.123351 6.133702 4.521667 5.135447 6 7 8 9 10 6 C 0.000000 7 H 1.092387 0.000000 8 C 1.413855 2.244340 0.000000 9 H 2.228648 2.693218 1.093376 0.000000 10 C 3.225601 4.082315 2.860249 3.545347 0.000000 11 H 4.290892 5.066850 3.908165 4.460486 1.126481 12 H 3.507214 4.518134 2.967925 3.727656 1.122654 13 C 2.822111 3.509294 3.167338 4.048555 1.520228 14 H 2.795571 3.585981 3.285726 4.319522 2.177829 15 H 3.877565 4.440479 4.274107 5.106306 2.172235 16 C 2.193404 2.447190 2.938165 3.653473 2.514259 17 H 2.575676 2.524244 3.677510 4.423310 3.504950 18 C 2.923153 3.628402 2.170418 2.437032 1.489401 19 H 3.659121 4.399144 2.546046 2.502472 2.209572 20 C 2.997895 3.286259 2.656910 2.680692 2.485203 21 H 3.770923 3.887556 3.281338 2.927722 3.462884 22 C 2.667689 2.678098 3.021826 3.327425 2.872341 23 H 3.310804 2.949986 3.821565 3.960022 3.963936 11 12 13 14 15 11 H 0.000000 12 H 1.807420 0.000000 13 C 2.168235 2.181001 0.000000 14 H 2.950230 2.299649 1.122849 0.000000 15 H 2.269856 2.858023 1.125486 1.797453 0.000000 16 C 3.199562 3.332773 1.489038 2.143798 2.126184 17 H 4.159539 4.217314 2.203997 2.494713 2.575166 18 C 2.108795 2.151179 2.516581 3.240346 3.308360 19 H 2.618248 2.465717 3.502231 4.103029 4.265155 20 C 2.908311 3.401864 2.901851 3.806404 3.545843 21 H 3.745628 4.313224 3.998282 4.899735 4.587605 22 C 3.371726 3.856932 2.502601 3.379392 3.032008 23 H 4.382424 4.956132 3.477861 4.302454 3.861237 16 17 18 19 20 16 C 0.000000 17 H 1.101641 0.000000 18 C 2.707984 3.796729 0.000000 19 H 3.801561 4.879884 1.106432 0.000000 20 C 2.395378 3.395855 1.399088 2.184579 0.000000 21 H 3.395692 4.308440 2.177931 2.531383 1.099299 22 C 1.397034 2.174495 2.392986 3.403419 1.395053 23 H 2.174402 2.517759 3.396663 4.322679 2.169907 21 22 23 21 H 0.000000 22 C 2.171313 0.000000 23 H 2.510988 1.099551 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 8 0 -2.091600 0.030375 0.258137 2 6 0 -1.410158 1.154072 -0.243241 3 8 0 -1.834708 2.241663 0.112478 4 6 0 -1.452630 -1.124870 -0.238389 5 8 0 -1.924040 -2.193383 0.116285 6 6 0 -0.311024 -0.712936 -1.102568 7 1 0 0.038917 -1.376384 -1.896727 8 6 0 -0.290876 0.700735 -1.113223 9 1 0 0.063972 1.316298 -1.944268 10 6 0 1.021030 0.780586 1.427161 11 1 0 1.827197 1.097979 2.147101 12 1 0 0.063052 1.245571 1.782716 13 6 0 0.909315 -0.735460 1.441950 14 1 0 -0.146907 -1.041636 1.668756 15 1 0 1.541499 -1.150151 2.275673 16 6 0 1.349747 -1.371722 0.169777 17 1 0 1.166680 -2.454917 0.087390 18 6 0 1.395858 1.334878 0.096530 19 1 0 1.242949 2.422853 -0.034317 20 6 0 2.329948 0.641608 -0.680837 21 1 0 2.941943 1.166443 -1.428145 22 6 0 2.314028 -0.752397 -0.629162 23 1 0 2.932047 -1.342254 -1.321357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217420 0.8767189 0.6730692 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 470.2610522608 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.006353 0.000289 0.009262 Ang= 1.29 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) = -0.497016518244E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 8 0.001802509 0.001004781 0.000723070 2 6 -0.002296958 -0.000581891 0.000359122 3 8 -0.000203759 -0.000726391 -0.000422837 4 6 -0.001945685 0.000236099 -0.000828672 5 8 -0.000141954 -0.000121447 -0.000647553 6 6 0.000026439 -0.003185621 0.000707224 7 1 -0.001061044 -0.000545376 0.000650730 8 6 0.002207382 0.006737630 0.000819555 9 1 0.000073195 -0.001198823 0.001426839 10 6 -0.000804959 -0.000828074 -0.000549642 11 1 0.000789932 -0.000765963 0.000330489 12 1 0.000770374 -0.000081634 -0.000117066 13 6 -0.000144309 0.000775924 -0.000591061 14 1 0.001494160 -0.000841273 0.001882196 15 1 -0.000720697 0.000126646 -0.000004901 16 6 -0.003567224 0.000503133 -0.001226915 17 1 -0.000133577 0.000401098 0.000059613 18 6 -0.004265800 0.001375589 -0.001639840 19 1 0.000954235 0.002986117 0.000652687 20 6 0.001666551 -0.005865966 -0.001047196 21 1 0.000039757 -0.000041925 0.000257261 22 6 0.005268494 0.000656561 -0.000561623 23 1 0.000192938 -0.000019195 -0.000231477 ------------------------------------------------------------------- Cartesian Forces: Max 0.006737630 RMS 0.001741959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009278051 RMS 0.001637376 Search for a saddle point. Step number 30 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 12 13 15 16 22 23 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39224 0.00146 0.00307 0.00816 0.00917 Eigenvalues --- 0.01154 0.01319 0.01542 0.01671 0.02309 Eigenvalues --- 0.02468 0.02615 0.02827 0.03095 0.03210 Eigenvalues --- 0.03417 0.03585 0.04315 0.04482 0.04724 Eigenvalues --- 0.05966 0.06335 0.06932 0.07185 0.07661 Eigenvalues --- 0.07863 0.08817 0.09429 0.10066 0.10532 Eigenvalues --- 0.10783 0.11004 0.11413 0.14644 0.18184 Eigenvalues --- 0.19067 0.19978 0.21549 0.22298 0.24533 Eigenvalues --- 0.28629 0.29184 0.30701 0.34252 0.37018 Eigenvalues --- 0.38457 0.39792 0.39904 0.40433 0.41215 Eigenvalues --- 0.41771 0.42501 0.43043 0.43786 0.46277 Eigenvalues --- 0.49987 0.58175 0.68750 0.73002 0.75441 Eigenvalues --- 0.90592 1.00702 1.09924 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 R20 1 -0.37956 -0.31926 0.30721 -0.19066 0.17430 D31 R22 R8 D26 D27 1 -0.17416 0.17112 -0.16306 0.15474 -0.15061 RFO step: Lambda0=1.191934234D-04 Lambda=-1.30386796D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02940436 RMS(Int)= 0.00074563 Iteration 2 RMS(Cart)= 0.00092630 RMS(Int)= 0.00027246 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00027246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65803 0.00139 0.00000 0.00674 0.00626 2.66430 R2 2.66539 -0.00050 0.00000 -0.00118 -0.00148 2.66391 R3 2.30642 0.00074 0.00000 0.00000 0.00000 2.30642 R4 2.81257 0.00062 0.00000 0.00042 0.00049 2.81305 R5 4.73685 -0.00208 0.00000 -0.10389 -0.10403 4.63282 R6 2.30650 -0.00024 0.00000 0.00005 0.00005 2.30655 R7 2.81548 -0.00082 0.00000 -0.00351 -0.00359 2.81189 R8 4.37056 -0.00077 0.00000 0.14303 0.14317 4.51372 R9 2.06431 -0.00053 0.00000 0.00004 0.00004 2.06436 R10 2.67180 -0.00451 0.00000 -0.00786 -0.00787 2.66393 R11 2.06618 -0.00068 0.00000 -0.00128 -0.00128 2.06490 R12 2.12874 0.00008 0.00000 -0.00017 -0.00017 2.12857 R13 2.12151 -0.00075 0.00000 0.00213 0.00208 2.12359 R14 2.87281 0.00089 0.00000 0.00247 0.00290 2.87572 R15 2.81456 0.00147 0.00000 0.00065 0.00054 2.81510 R16 2.12188 -0.00022 0.00000 0.00223 0.00262 2.12450 R17 2.12686 -0.00004 0.00000 0.00095 0.00095 2.12781 R18 2.81387 0.00065 0.00000 0.00094 0.00100 2.81487 R19 2.08180 0.00022 0.00000 0.00128 0.00128 2.08308 R20 2.64001 -0.00412 0.00000 -0.00671 -0.00661 2.63340 R21 2.09085 -0.00314 0.00000 -0.00958 -0.00958 2.08128 R22 2.64389 -0.00490 0.00000 -0.00950 -0.00954 2.63435 R23 2.07737 -0.00012 0.00000 0.00024 0.00024 2.07761 R24 2.63627 0.00222 0.00000 0.00398 0.00405 2.64032 R25 2.07785 -0.00004 0.00000 0.00000 0.00000 2.07785 A1 1.88533 -0.00117 0.00000 -0.00201 -0.00210 1.88323 A2 2.02582 0.00038 0.00000 0.00084 0.00084 2.02666 A3 1.90642 -0.00064 0.00000 -0.00336 -0.00331 1.90311 A4 1.59660 0.00244 0.00000 -0.02459 -0.02513 1.57147 A5 2.35093 0.00026 0.00000 0.00256 0.00248 2.35341 A6 1.50710 0.00056 0.00000 0.02522 0.02535 1.53246 A7 1.61238 -0.00320 0.00000 -0.00114 -0.00101 1.61137 A8 2.02613 -0.00007 0.00000 0.00030 0.00005 2.02619 A9 1.90165 0.00055 0.00000 0.00178 0.00192 1.90357 A10 1.50675 0.00125 0.00000 0.00741 0.00740 1.51415 A11 2.35539 -0.00048 0.00000 -0.00205 -0.00197 2.35342 A12 1.58073 0.00112 0.00000 -0.00167 -0.00141 1.57932 A13 1.60656 -0.00265 0.00000 0.00133 0.00100 1.60756 A14 2.09349 0.00077 0.00000 0.00976 0.00988 2.10338 A15 1.86684 0.00061 0.00000 0.00083 0.00065 1.86749 A16 2.21082 -0.00142 0.00000 -0.01279 -0.01268 2.19814 A17 1.86443 0.00067 0.00000 0.00294 0.00285 1.86727 A18 2.11399 -0.00098 0.00000 -0.01394 -0.01405 2.09993 A19 2.18129 0.00029 0.00000 0.01732 0.01748 2.19877 A20 1.86666 0.00011 0.00000 -0.00920 -0.00951 1.85715 A21 1.90430 -0.00107 0.00000 -0.00023 -0.00033 1.90397 A22 1.86086 0.00156 0.00000 0.00817 0.00852 1.86938 A23 1.92544 0.00143 0.00000 -0.00579 -0.00488 1.92056 A24 1.92150 -0.00150 0.00000 0.00576 0.00556 1.92705 A25 1.98048 -0.00051 0.00000 0.00104 0.00031 1.98079 A26 1.80330 -0.00843 0.00000 0.03340 0.03343 1.83674 A27 1.92092 0.00147 0.00000 -0.00234 -0.00121 1.91972 A28 1.91067 -0.00119 0.00000 -0.00496 -0.00508 1.90560 A29 1.97803 -0.00012 0.00000 0.00430 0.00355 1.98158 A30 1.85279 0.00052 0.00000 0.00074 0.00037 1.85316 A31 1.91165 -0.00196 0.00000 0.01039 0.01009 1.92173 A32 1.88525 0.00131 0.00000 -0.00851 -0.00817 1.87709 A33 1.95445 -0.00928 0.00000 -0.06336 -0.06259 1.89186 A34 2.02071 0.00028 0.00000 0.00076 0.00091 2.02162 A35 2.09824 0.00026 0.00000 -0.00403 -0.00431 2.09393 A36 2.10345 -0.00034 0.00000 -0.00192 -0.00192 2.10153 A37 2.02286 0.00031 0.00000 -0.00030 -0.00005 2.02281 A38 2.07146 0.00059 0.00000 0.01350 0.01306 2.08452 A39 2.11042 -0.00062 0.00000 -0.00627 -0.00624 2.10418 A40 2.10927 -0.00024 0.00000 -0.00043 -0.00040 2.10888 A41 2.05663 0.00037 0.00000 0.00391 0.00380 2.06043 A42 2.10436 -0.00009 0.00000 -0.00322 -0.00311 2.10124 A43 2.06240 0.00051 0.00000 0.00031 0.00035 2.06275 A44 2.10616 -0.00040 0.00000 0.00102 0.00101 2.10717 A45 2.10170 -0.00006 0.00000 -0.00097 -0.00095 2.10075 D1 -3.12559 -0.00056 0.00000 -0.02487 -0.02478 3.13281 D2 0.01078 -0.00130 0.00000 -0.01879 -0.01878 -0.00800 D3 -1.61309 0.00126 0.00000 -0.00881 -0.00886 -1.62195 D4 3.13336 0.00073 0.00000 0.02221 0.02215 -3.12767 D5 -0.00377 0.00127 0.00000 0.01662 0.01659 0.01282 D6 1.58288 -0.00115 0.00000 0.02046 0.02009 1.60298 D7 -0.01390 0.00081 0.00000 0.01371 0.01379 -0.00011 D8 2.63735 0.00093 0.00000 0.03120 0.03125 2.66859 D9 3.12109 -0.00013 0.00000 0.02138 0.02138 -3.14071 D10 -0.51085 -0.00002 0.00000 0.03887 0.03884 -0.47201 D11 1.59877 0.00224 0.00000 -0.01296 -0.01336 1.58541 D12 -2.03317 0.00236 0.00000 0.00453 0.00410 -2.02907 D13 1.76682 0.00003 0.00000 0.03210 0.03238 1.79920 D14 -2.49122 0.00027 0.00000 0.03431 0.03423 -2.45699 D15 -0.14116 0.00068 0.00000 0.03682 0.03693 -0.10423 D16 -2.68717 -0.00025 0.00000 0.00023 0.00018 -2.68699 D17 -0.00496 -0.00076 0.00000 -0.00802 -0.00796 -0.01292 D18 0.46009 0.00043 0.00000 -0.00688 -0.00687 0.45321 D19 -3.14089 -0.00008 0.00000 -0.01513 -0.01501 3.12728 D20 2.08068 -0.00067 0.00000 -0.00809 -0.00804 2.07264 D21 -1.52030 -0.00118 0.00000 -0.01634 -0.01618 -1.53648 D22 -1.89851 0.00031 0.00000 0.03031 0.02975 -1.86876 D23 2.35822 0.00048 0.00000 0.03005 0.02975 2.38797 D24 0.00164 0.00102 0.00000 0.03213 0.03175 0.03339 D25 0.01113 -0.00002 0.00000 -0.00331 -0.00342 0.00771 D26 -2.61604 0.00030 0.00000 -0.01022 -0.01049 -2.62653 D27 2.65321 0.00023 0.00000 -0.00414 -0.00409 2.64913 D28 0.02604 0.00056 0.00000 -0.01105 -0.01115 0.01489 D29 2.81050 -0.00183 0.00000 -0.01916 -0.01955 2.79096 D30 -1.40373 -0.00226 0.00000 -0.02802 -0.02806 -1.43180 D31 0.79533 -0.00297 0.00000 -0.02669 -0.02718 0.76815 D32 2.18103 0.00021 0.00000 -0.09828 -0.09815 2.08288 D33 0.15091 -0.00057 0.00000 -0.09494 -0.09496 0.05595 D34 -1.95485 -0.00132 0.00000 -0.08341 -0.08331 -2.03816 D35 0.13524 -0.00012 0.00000 -0.08361 -0.08365 0.05159 D36 -1.89488 -0.00090 0.00000 -0.08027 -0.08047 -1.97535 D37 2.28254 -0.00165 0.00000 -0.06874 -0.06881 2.21373 D38 -2.03019 0.00113 0.00000 -0.08749 -0.08742 -2.11762 D39 2.22287 0.00034 0.00000 -0.08415 -0.08424 2.13863 D40 0.11711 -0.00041 0.00000 -0.07262 -0.07258 0.04453 D41 -1.30369 0.00004 0.00000 0.05336 0.05319 -1.25050 D42 1.42711 0.00060 0.00000 0.06895 0.06888 1.49599 D43 0.71514 0.00027 0.00000 0.04991 0.04951 0.76465 D44 -2.83725 0.00083 0.00000 0.06550 0.06520 -2.77205 D45 2.88272 0.00062 0.00000 0.04752 0.04762 2.93033 D46 -0.66967 0.00118 0.00000 0.06310 0.06331 -0.60636 D47 1.50296 0.00195 0.00000 -0.01826 -0.01819 1.48477 D48 -2.71413 0.00161 0.00000 -0.02496 -0.02463 -2.73876 D49 -0.68279 0.00245 0.00000 -0.02935 -0.02898 -0.71177 D50 -3.01087 -0.00041 0.00000 0.02785 0.02757 -2.98330 D51 0.49622 -0.00090 0.00000 0.04318 0.04293 0.53914 D52 -0.85846 -0.00005 0.00000 0.03565 0.03621 -0.82225 D53 2.64862 -0.00054 0.00000 0.05098 0.05157 2.70019 D54 1.15223 0.00025 0.00000 0.03736 0.03744 1.18967 D55 -1.62387 -0.00024 0.00000 0.05268 0.05280 -1.57107 D56 -0.59807 0.00093 0.00000 0.00484 0.00518 -0.59289 D57 2.71484 0.00058 0.00000 0.00251 0.00258 2.71742 D58 2.92641 0.00028 0.00000 0.02037 0.02068 2.94710 D59 -0.04387 -0.00008 0.00000 0.01803 0.01809 -0.02578 D60 -2.69407 -0.00045 0.00000 -0.01277 -0.01297 -2.70705 D61 0.61865 -0.00072 0.00000 -0.01418 -0.01460 0.60405 D62 0.01548 0.00038 0.00000 0.00539 0.00525 0.02073 D63 -2.95498 0.00012 0.00000 0.00398 0.00363 -2.95136 D64 0.02474 -0.00017 0.00000 -0.01689 -0.01698 0.00776 D65 2.99548 0.00015 0.00000 -0.01436 -0.01420 2.98128 D66 -2.94623 -0.00042 0.00000 -0.01858 -0.01888 -2.96511 D67 0.02451 -0.00010 0.00000 -0.01605 -0.01609 0.00841 Item Value Threshold Converged? Maximum Force 0.009278 0.000450 NO RMS Force 0.001637 0.000300 NO Maximum Displacement 0.149370 0.001800 NO RMS Displacement 0.029209 0.001200 NO Predicted change in Energy=-6.923655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.848398 0.698229 -3.484632 2 6 0 -10.167040 0.217834 -3.619458 3 8 0 -10.299577 -0.995456 -3.618870 4 6 0 -8.894787 2.106738 -3.518517 5 8 0 -7.821840 2.681525 -3.427925 6 6 0 -10.309839 2.543106 -3.664516 7 1 0 -10.549068 3.505350 -4.123008 8 6 0 -11.096234 1.375195 -3.733724 9 1 0 -12.044768 1.270554 -4.266007 10 6 0 -11.011140 1.049747 -0.914531 11 1 0 -11.440523 0.851602 0.107784 12 1 0 -10.393291 0.149200 -1.179301 13 6 0 -10.128415 2.287760 -0.852176 14 1 0 -9.073950 2.022767 -1.138166 15 1 0 -10.082047 2.655935 0.210909 16 6 0 -10.620598 3.412348 -1.695898 17 1 0 -9.934488 4.268435 -1.802994 18 6 0 -12.159709 1.186091 -1.853343 19 1 0 -12.701704 0.256622 -2.088565 20 6 0 -12.780833 2.425401 -2.000503 21 1 0 -13.825955 2.495737 -2.334427 22 6 0 -11.987572 3.572341 -1.914360 23 1 0 -12.403946 4.556784 -2.172276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409885 0.000000 3 O 2.234392 1.220507 0.000000 4 C 1.409679 2.279644 3.406921 0.000000 5 O 2.233942 3.406820 4.437998 1.220575 0.000000 6 C 2.360453 2.330089 3.538871 1.487987 2.503053 7 H 3.343610 3.347727 4.535819 2.249038 2.932508 8 C 2.360740 1.488604 2.503565 2.329772 3.538596 9 H 3.339893 2.247690 2.932453 3.343699 4.530600 10 C 3.377342 2.953170 3.464481 3.518085 4.376240 11 H 4.432617 3.989455 4.312926 4.605018 5.380030 12 H 2.828901 2.451584 2.696390 3.398441 4.252216 13 C 3.330897 3.455999 4.296905 2.943464 3.479917 14 H 2.703919 3.257213 4.094597 2.388560 2.691605 15 H 4.360221 4.541285 5.295959 3.952192 4.283725 16 C 3.702257 3.756424 4.819711 2.829308 3.371508 17 H 4.093149 4.445334 5.580255 2.949056 3.101930 18 C 3.723425 2.833269 3.366946 3.778904 4.851056 19 H 4.122134 2.961361 3.111229 4.467696 5.611338 20 C 4.544206 3.785008 4.525263 4.184168 5.166696 21 H 5.415725 4.497533 5.125774 5.086237 6.105707 22 C 4.536594 4.180241 5.159404 3.779766 4.520814 23 H 5.408571 5.091618 6.111331 4.486568 5.107734 6 7 8 9 10 6 C 0.000000 7 H 1.092410 0.000000 8 C 1.409689 2.233493 0.000000 9 H 2.234090 2.692931 1.092700 0.000000 10 C 3.206924 4.066672 2.839191 3.514191 0.000000 11 H 4.286010 5.073133 3.892283 4.435165 1.126392 12 H 3.451673 4.466926 2.919293 3.675945 1.123755 13 C 2.829729 3.515369 3.173761 4.044917 1.521764 14 H 2.860177 3.644627 3.353490 4.378923 2.179331 15 H 3.883753 4.440997 4.269543 5.080780 2.170176 16 C 2.174306 2.429944 2.920437 3.636069 2.518917 17 H 2.565718 2.518427 3.667180 4.416673 3.508346 18 C 2.922988 3.622776 2.168542 2.416877 1.489688 19 H 3.665058 4.396253 2.556421 2.490157 2.205768 20 C 2.981376 3.263754 2.635310 2.647257 2.490698 21 H 3.759581 3.867341 3.265735 2.899086 3.468455 22 C 2.633848 2.636647 2.988648 3.291160 2.883845 23 H 3.266031 2.889886 3.777663 3.913058 3.977579 11 12 13 14 15 11 H 0.000000 12 H 1.801846 0.000000 13 C 2.169262 2.179589 0.000000 14 H 2.919706 2.291857 1.124236 0.000000 15 H 2.260909 2.883275 1.125990 1.799212 0.000000 16 C 3.237741 3.311598 1.489567 2.152700 2.120875 17 H 4.194515 4.191371 2.205615 2.495104 2.584131 18 C 2.115450 2.156318 2.518365 3.276189 3.276928 19 H 2.601640 2.483359 3.503712 4.145254 4.231653 20 C 2.952652 3.399386 2.893600 3.827103 3.496703 21 H 3.789177 4.315523 3.989000 4.923037 4.530038 22 C 3.433767 3.847070 2.496968 3.390111 2.997932 23 H 4.455921 4.945253 3.474072 4.310394 3.831972 16 17 18 19 20 16 C 0.000000 17 H 1.102316 0.000000 18 C 2.711065 3.801972 0.000000 19 H 3.800500 4.881975 1.101364 0.000000 20 C 2.394465 3.396684 1.394038 2.172009 0.000000 21 H 3.394438 4.309106 2.173244 2.517544 1.099424 22 C 1.393536 2.170738 2.393229 3.396223 1.397195 23 H 2.171865 2.513511 3.394546 4.311271 2.171253 21 22 23 21 H 0.000000 22 C 2.171447 0.000000 23 H 2.509246 1.099552 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 8 0 -2.082003 0.023317 0.269768 2 6 0 -1.409031 1.151446 -0.242297 3 8 0 -1.848744 2.238671 0.095682 4 6 0 -1.443821 -1.127920 -0.234784 5 8 0 -1.920224 -2.198739 0.106082 6 6 0 -0.301701 -0.713509 -1.093812 7 1 0 0.055009 -1.365169 -1.894722 8 6 0 -0.283952 0.696030 -1.104119 9 1 0 0.076817 1.327558 -1.919601 10 6 0 0.998671 0.782152 1.427376 11 1 0 1.762194 1.131568 2.178176 12 1 0 0.012821 1.211423 1.753951 13 6 0 0.938413 -0.738256 1.449586 14 1 0 -0.094470 -1.077846 1.735486 15 1 0 1.628646 -1.124214 2.251126 16 6 0 1.346984 -1.368594 0.163291 17 1 0 1.171113 -2.453827 0.083057 18 6 0 1.396427 1.341397 0.105179 19 1 0 1.254643 2.426333 -0.020575 20 6 0 2.316908 0.650945 -0.681797 21 1 0 2.929763 1.178984 -1.426321 22 6 0 2.293851 -0.745638 -0.647456 23 1 0 2.894734 -1.329136 -1.359835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201726 0.8802764 0.6750681 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 470.5164000380 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000499 -0.000473 -0.001966 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503627136438E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 8 -0.000388077 -0.000087219 0.000124371 2 6 0.000124531 0.000145677 0.000297005 3 8 0.000079415 0.000093468 -0.000108696 4 6 0.000153726 0.000153062 -0.000040255 5 8 -0.000029383 -0.000019697 -0.000098752 6 6 -0.000004849 -0.000338024 -0.000422648 7 1 0.000123770 0.000105843 0.000087243 8 6 0.000087406 -0.000236456 -0.000343882 9 1 -0.000045433 0.000045151 0.000029953 10 6 0.000050429 -0.000051911 0.000082196 11 1 0.000142637 -0.000244728 0.000017840 12 1 -0.000071199 0.000056992 -0.000406165 13 6 0.000276212 0.000067731 0.000011151 14 1 0.000111836 -0.000023206 0.000386952 15 1 -0.000222409 0.000142201 -0.000042456 16 6 0.000204674 0.000197549 0.000156833 17 1 0.000078432 -0.000052898 -0.000041631 18 6 0.000034481 0.000145214 0.000513514 19 1 -0.000298619 -0.000461822 -0.000118310 20 6 0.000006900 0.000276212 -0.000172373 21 1 -0.000018906 0.000007785 0.000040076 22 6 -0.000391092 0.000093829 0.000131714 23 1 -0.000004484 -0.000014753 -0.000083680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513514 RMS 0.000190086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000964401 RMS 0.000182274 Search for a saddle point. Step number 31 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 12 15 16 17 19 20 22 24 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39308 0.00036 0.00458 0.00853 0.00868 Eigenvalues --- 0.01193 0.01298 0.01529 0.01690 0.02297 Eigenvalues --- 0.02466 0.02604 0.02807 0.03085 0.03212 Eigenvalues --- 0.03394 0.03590 0.04315 0.04477 0.04712 Eigenvalues --- 0.05957 0.06331 0.06899 0.07182 0.07662 Eigenvalues --- 0.07883 0.08809 0.09427 0.10096 0.10556 Eigenvalues --- 0.10790 0.11001 0.11380 0.14811 0.18187 Eigenvalues --- 0.19141 0.19987 0.21525 0.22379 0.24591 Eigenvalues --- 0.28615 0.29181 0.30685 0.34248 0.37027 Eigenvalues --- 0.38443 0.39793 0.39901 0.40451 0.41195 Eigenvalues --- 0.41775 0.42490 0.43071 0.43789 0.46309 Eigenvalues --- 0.50077 0.58212 0.68834 0.73001 0.75762 Eigenvalues --- 0.90665 1.00703 1.09933 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 R20 1 -0.37003 -0.32605 0.30582 -0.19299 0.17459 D31 R22 R8 D27 R24 1 -0.17225 0.17156 -0.16865 -0.15713 -0.15024 RFO step: Lambda0=3.802469345D-06 Lambda=-2.88366525D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06104150 RMS(Int)= 0.00258964 Iteration 2 RMS(Cart)= 0.00379927 RMS(Int)= 0.00081419 Iteration 3 RMS(Cart)= 0.00001149 RMS(Int)= 0.00081414 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00081414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66430 -0.00023 0.00000 -0.00369 -0.00491 2.65939 R2 2.66391 0.00000 0.00000 0.00183 0.00059 2.66450 R3 2.30642 -0.00010 0.00000 -0.00013 -0.00013 2.30630 R4 2.81305 -0.00016 0.00000 0.00215 0.00213 2.81519 R5 4.63282 0.00007 0.00000 -0.14734 -0.14719 4.48563 R6 2.30655 -0.00004 0.00000 -0.00075 -0.00075 2.30580 R7 2.81189 -0.00010 0.00000 0.00691 0.00704 2.81892 R8 4.51372 0.00041 0.00000 0.10629 0.10613 4.61985 R9 2.06436 0.00003 0.00000 0.00074 0.00074 2.06510 R10 2.66393 0.00006 0.00000 0.00720 0.00739 2.67131 R11 2.06490 0.00002 0.00000 -0.00002 -0.00002 2.06489 R12 2.12857 0.00000 0.00000 -0.00095 -0.00095 2.12763 R13 2.12359 0.00007 0.00000 0.00123 0.00174 2.12533 R14 2.87572 0.00025 0.00000 -0.00185 -0.00041 2.87531 R15 2.81510 0.00005 0.00000 0.00050 0.00061 2.81571 R16 2.12450 0.00016 0.00000 -0.00344 -0.00303 2.12147 R17 2.12781 0.00000 0.00000 0.00106 0.00106 2.12887 R18 2.81487 0.00010 0.00000 -0.00035 -0.00038 2.81450 R19 2.08308 0.00001 0.00000 -0.00200 -0.00200 2.08108 R20 2.63340 0.00037 0.00000 0.00619 0.00610 2.63950 R21 2.08128 0.00056 0.00000 0.01687 0.01687 2.09815 R22 2.63435 0.00031 0.00000 0.00535 0.00534 2.63969 R23 2.07761 0.00001 0.00000 0.00036 0.00036 2.07797 R24 2.64032 0.00001 0.00000 -0.00398 -0.00409 2.63623 R25 2.07785 0.00001 0.00000 -0.00041 -0.00041 2.07744 A1 1.88323 0.00013 0.00000 0.00381 0.00429 1.88752 A2 2.02666 -0.00007 0.00000 -0.00194 -0.00168 2.02498 A3 1.90311 0.00003 0.00000 0.00195 0.00194 1.90505 A4 1.57147 -0.00025 0.00000 -0.08784 -0.08916 1.48231 A5 2.35341 0.00004 0.00000 -0.00001 -0.00026 2.35315 A6 1.53246 -0.00010 0.00000 0.07075 0.07164 1.60410 A7 1.61137 0.00043 0.00000 -0.00260 -0.00288 1.60849 A8 2.02619 0.00007 0.00000 0.00019 0.00051 2.02670 A9 1.90357 -0.00017 0.00000 -0.00363 -0.00376 1.89982 A10 1.51415 -0.00017 0.00000 0.08761 0.08626 1.60042 A11 2.35342 0.00009 0.00000 0.00344 0.00325 2.35667 A12 1.57932 -0.00013 0.00000 -0.07623 -0.07513 1.50420 A13 1.60756 0.00039 0.00000 0.01198 0.01174 1.61930 A14 2.10338 -0.00016 0.00000 -0.01042 -0.01034 2.09303 A15 1.86749 0.00010 0.00000 0.00074 0.00038 1.86787 A16 2.19814 0.00011 0.00000 0.01151 0.01198 2.21012 A17 1.86727 -0.00009 0.00000 -0.00260 -0.00304 1.86424 A18 2.09993 0.00008 0.00000 0.01576 0.01595 2.11588 A19 2.19877 0.00003 0.00000 -0.01113 -0.01068 2.18809 A20 1.85715 -0.00007 0.00000 -0.00604 -0.00689 1.85026 A21 1.90397 0.00013 0.00000 0.00495 0.00480 1.90877 A22 1.86938 -0.00014 0.00000 0.00707 0.00772 1.87710 A23 1.92056 -0.00010 0.00000 0.00130 0.00441 1.92497 A24 1.92705 0.00015 0.00000 -0.01077 -0.01195 1.91510 A25 1.98079 0.00002 0.00000 0.00325 0.00157 1.98236 A26 1.83674 0.00096 0.00000 0.06907 0.06967 1.90641 A27 1.91972 -0.00022 0.00000 -0.00252 0.00059 1.92031 A28 1.90560 0.00013 0.00000 -0.00140 -0.00157 1.90402 A29 1.98158 0.00001 0.00000 -0.00213 -0.00390 1.97768 A30 1.85316 -0.00001 0.00000 0.00733 0.00658 1.85974 A31 1.92173 0.00029 0.00000 0.01063 0.00945 1.93118 A32 1.87709 -0.00020 0.00000 -0.01154 -0.01087 1.86622 A33 1.89186 0.00086 0.00000 -0.05943 -0.05945 1.83242 A34 2.02162 -0.00003 0.00000 -0.00167 -0.00131 2.02031 A35 2.09393 -0.00004 0.00000 -0.01043 -0.01085 2.08308 A36 2.10153 0.00008 0.00000 0.00724 0.00720 2.10873 A37 2.02281 0.00002 0.00000 -0.00324 -0.00301 2.01980 A38 2.08452 -0.00002 0.00000 0.00804 0.00779 2.09231 A39 2.10418 0.00001 0.00000 0.00001 -0.00007 2.10411 A40 2.10888 -0.00002 0.00000 -0.00334 -0.00331 2.10557 A41 2.06043 0.00004 0.00000 0.00187 0.00179 2.06222 A42 2.10124 -0.00003 0.00000 0.00134 0.00144 2.10269 A43 2.06275 -0.00002 0.00000 -0.00452 -0.00469 2.05806 A44 2.10717 0.00003 0.00000 0.00259 0.00264 2.10981 A45 2.10075 -0.00002 0.00000 0.00096 0.00112 2.10187 D1 3.13281 -0.00001 0.00000 -0.00969 -0.00934 3.12348 D2 -0.00800 0.00013 0.00000 -0.00701 -0.00700 -0.01499 D3 -1.62195 -0.00024 0.00000 0.02605 0.02692 -1.59503 D4 -3.12767 -0.00001 0.00000 -0.00992 -0.01031 -3.13799 D5 0.01282 -0.00013 0.00000 -0.01094 -0.01097 0.00186 D6 1.60298 0.00023 0.00000 0.03212 0.03109 1.63406 D7 -0.00011 -0.00007 0.00000 0.02299 0.02297 0.02285 D8 2.66859 -0.00003 0.00000 0.02273 0.02322 2.69182 D9 -3.14071 0.00011 0.00000 0.02638 0.02593 -3.11478 D10 -0.47201 0.00014 0.00000 0.02613 0.02619 -0.44582 D11 1.58541 -0.00018 0.00000 -0.07082 -0.07236 1.51305 D12 -2.02907 -0.00015 0.00000 -0.07108 -0.07210 -2.10118 D13 1.79920 0.00005 0.00000 0.09136 0.09439 1.89359 D14 -2.45699 -0.00001 0.00000 0.09187 0.09128 -2.36572 D15 -0.10423 0.00002 0.00000 0.09324 0.09469 -0.00953 D16 -2.68699 -0.00003 0.00000 0.01819 0.01773 -2.66926 D17 -0.01292 0.00009 0.00000 0.02545 0.02546 0.01253 D18 0.45321 -0.00019 0.00000 0.01690 0.01689 0.47011 D19 3.12728 -0.00007 0.00000 0.02416 0.02462 -3.13128 D20 2.07264 0.00002 0.00000 -0.07856 -0.07744 1.99521 D21 -1.53648 0.00014 0.00000 -0.07131 -0.06971 -1.60619 D22 -1.86876 0.00005 0.00000 0.10570 0.10248 -1.76628 D23 2.38797 -0.00004 0.00000 0.10262 0.10313 2.49110 D24 0.03339 -0.00014 0.00000 0.10320 0.10221 0.13561 D25 0.00771 -0.00001 0.00000 -0.02864 -0.02862 -0.02091 D26 -2.62653 -0.00007 0.00000 -0.03797 -0.03833 -2.66486 D27 2.64913 0.00002 0.00000 -0.02870 -0.02827 2.62086 D28 0.01489 -0.00003 0.00000 -0.03803 -0.03798 -0.02309 D29 2.79096 0.00020 0.00000 -0.07654 -0.07671 2.71425 D30 -1.43180 0.00026 0.00000 -0.07342 -0.07263 -1.50443 D31 0.76815 0.00033 0.00000 -0.07607 -0.07603 0.69212 D32 2.08288 -0.00021 0.00000 -0.12766 -0.12689 1.95600 D33 0.05595 -0.00015 0.00000 -0.13426 -0.13425 -0.07830 D34 -2.03816 0.00001 0.00000 -0.11720 -0.11689 -2.15504 D35 0.05159 -0.00014 0.00000 -0.12398 -0.12387 -0.07228 D36 -1.97535 -0.00008 0.00000 -0.13058 -0.13123 -2.10657 D37 2.21373 0.00008 0.00000 -0.11352 -0.11386 2.09987 D38 -2.11762 -0.00028 0.00000 -0.11320 -0.11270 -2.23032 D39 2.13863 -0.00022 0.00000 -0.11980 -0.12006 2.01857 D40 0.04453 -0.00006 0.00000 -0.10274 -0.10270 -0.05817 D41 -1.25050 0.00009 0.00000 0.07110 0.07108 -1.17941 D42 1.49599 0.00013 0.00000 0.08362 0.08358 1.57957 D43 0.76465 0.00001 0.00000 0.06231 0.06100 0.82565 D44 -2.77205 0.00005 0.00000 0.07483 0.07350 -2.69855 D45 2.93033 0.00001 0.00000 0.05807 0.05873 2.98906 D46 -0.60636 0.00005 0.00000 0.07059 0.07123 -0.53514 D47 1.48477 -0.00028 0.00000 -0.07893 -0.07959 1.40518 D48 -2.73876 -0.00024 0.00000 -0.07776 -0.07741 -2.81617 D49 -0.71177 -0.00034 0.00000 -0.08197 -0.08179 -0.79356 D50 -2.98330 0.00008 0.00000 0.07396 0.07339 -2.90991 D51 0.53914 0.00006 0.00000 0.08563 0.08500 0.62415 D52 -0.82225 0.00002 0.00000 0.07727 0.07858 -0.74367 D53 2.70019 0.00000 0.00000 0.08893 0.09019 2.79038 D54 1.18967 0.00005 0.00000 0.08512 0.08523 1.27490 D55 -1.57107 0.00003 0.00000 0.09678 0.09684 -1.47423 D56 -0.59289 -0.00003 0.00000 -0.02102 -0.02033 -0.61322 D57 2.71742 0.00003 0.00000 -0.01460 -0.01432 2.70310 D58 2.94710 -0.00002 0.00000 -0.00663 -0.00599 2.94111 D59 -0.02578 0.00003 0.00000 -0.00021 0.00002 -0.02576 D60 -2.70705 -0.00001 0.00000 -0.00632 -0.00651 -2.71356 D61 0.60405 -0.00001 0.00000 -0.00557 -0.00618 0.59787 D62 0.02073 0.00004 0.00000 0.00617 0.00604 0.02678 D63 -2.95136 0.00003 0.00000 0.00692 0.00637 -2.94498 D64 0.00776 0.00001 0.00000 -0.01867 -0.01862 -0.01086 D65 2.98128 -0.00004 0.00000 -0.02490 -0.02445 2.95683 D66 -2.96511 0.00000 0.00000 -0.01745 -0.01781 -2.98291 D67 0.00841 -0.00005 0.00000 -0.02368 -0.02363 -0.01522 Item Value Threshold Converged? Maximum Force 0.000964 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.199762 0.001800 NO RMS Displacement 0.061150 0.001200 NO Predicted change in Energy=-2.000839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.889054 0.637947 -3.479012 2 6 0 -10.214197 0.197460 -3.653434 3 8 0 -10.375585 -1.011580 -3.694081 4 6 0 -8.891235 2.047937 -3.480070 5 8 0 -7.805397 2.586931 -3.341228 6 6 0 -10.291909 2.527628 -3.662308 7 1 0 -10.479217 3.501321 -4.121712 8 6 0 -11.113723 1.380915 -3.751365 9 1 0 -12.066907 1.325616 -4.282740 10 6 0 -10.957561 1.062465 -0.941056 11 1 0 -11.338649 0.774421 0.078470 12 1 0 -10.307786 0.209993 -1.281617 13 6 0 -10.137773 2.339546 -0.830959 14 1 0 -9.056865 2.121910 -1.042090 15 1 0 -10.187757 2.719327 0.228467 16 6 0 -10.633902 3.435916 -1.708481 17 1 0 -9.952521 4.291477 -1.836957 18 6 0 -12.137094 1.187207 -1.842870 19 1 0 -12.672950 0.241464 -2.069095 20 6 0 -12.781954 2.418826 -1.978870 21 1 0 -13.836209 2.468354 -2.287485 22 6 0 -12.007774 3.577657 -1.916658 23 1 0 -12.439706 4.551107 -2.189354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407286 0.000000 3 O 2.230912 1.220441 0.000000 4 C 1.409992 2.281348 3.407307 0.000000 5 O 2.234242 3.407251 4.436176 1.220179 0.000000 6 C 2.360613 2.331480 3.540339 1.491711 2.507858 7 H 3.337753 3.347390 4.534301 2.246267 2.931651 8 C 2.361214 1.489733 2.504428 2.336230 3.545097 9 H 3.349271 2.258605 2.944413 3.354238 4.542887 10 C 3.301539 2.942417 3.495641 3.418692 4.245110 11 H 4.321438 3.940100 4.283624 4.502764 5.240553 12 H 2.650375 2.373695 2.704961 3.196537 4.019177 13 C 3.386284 3.544113 4.414076 2.942224 3.435495 14 H 2.858128 3.444131 4.311709 2.444720 2.658657 15 H 4.445691 4.629219 5.416763 3.985596 4.293703 16 C 3.742714 3.800868 4.877454 2.846384 3.374474 17 H 4.144345 4.486540 5.634741 2.976512 3.127051 18 C 3.678099 2.820510 3.371136 3.735891 4.792484 19 H 4.057455 2.925327 3.080355 4.422167 5.550911 20 C 4.536147 3.785764 4.527719 4.186747 5.162402 21 H 5.407815 4.487956 5.105327 5.104093 6.123326 22 C 4.561717 4.202266 5.185013 3.807507 4.546527 23 H 5.439042 5.103985 6.121134 4.530282 5.163489 6 7 8 9 10 6 C 0.000000 7 H 1.092801 0.000000 8 C 1.413598 2.244076 0.000000 9 H 2.231677 2.698218 1.092692 0.000000 10 C 3.161489 4.036509 2.832603 3.530828 0.000000 11 H 4.261786 5.080958 3.884079 4.455819 1.125891 12 H 3.322555 4.350674 2.849605 3.653198 1.124677 13 C 2.841772 3.506474 3.224938 4.082205 1.521549 14 H 2.924976 3.661957 3.481366 4.494023 2.178365 15 H 3.896887 4.429505 4.299747 5.081793 2.169234 16 C 2.181602 2.419067 2.937113 3.624042 2.515347 17 H 2.560910 2.474240 3.672155 4.387347 3.498466 18 C 2.917497 3.646478 2.174205 2.444800 1.490009 19 H 3.665273 4.433099 2.561166 2.538286 2.211126 20 C 3.007678 3.326585 2.646128 2.648437 2.499037 21 H 3.802066 3.962423 3.276797 2.901262 3.475056 22 C 2.663465 2.684134 2.998525 3.267037 2.894985 23 H 3.298044 2.946112 3.774682 3.863293 3.990693 11 12 13 14 15 11 H 0.000000 12 H 1.797525 0.000000 13 C 2.172276 2.183345 0.000000 14 H 2.877137 2.297303 1.122632 0.000000 15 H 2.264887 2.931130 1.126550 1.802813 0.000000 16 C 3.282289 3.270343 1.489368 2.158178 2.112892 17 H 4.237911 4.134384 2.203720 2.478111 2.606331 18 C 2.121191 2.148562 2.519748 3.317035 3.230749 19 H 2.583881 2.493013 3.515971 4.203200 4.194614 20 C 3.003305 3.389190 2.883691 3.852532 3.419429 21 H 3.834704 4.308333 3.976995 4.951076 4.438942 22 C 3.505195 3.825493 2.491699 3.404692 2.941216 23 H 4.540783 4.920807 3.469170 4.319818 3.777903 16 17 18 19 20 16 C 0.000000 17 H 1.101258 0.000000 18 C 2.708199 3.795904 0.000000 19 H 3.806874 4.884386 1.110293 0.000000 20 C 2.392010 3.395976 1.396863 2.181955 0.000000 21 H 3.395025 4.313906 2.173939 2.521885 1.099614 22 C 1.396765 2.177144 2.395082 3.405272 1.395032 23 H 2.176194 2.525407 3.395210 4.317625 2.169807 21 22 23 21 H 0.000000 22 C 2.170539 0.000000 23 H 2.509524 1.099334 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 8 0 -2.078866 -0.053375 0.268106 2 6 0 -1.467435 1.112714 -0.228727 3 8 0 -1.969170 2.169788 0.118162 4 6 0 -1.387243 -1.167116 -0.250852 5 8 0 -1.803194 -2.263176 0.087489 6 6 0 -0.276802 -0.682311 -1.120959 7 1 0 0.087523 -1.308249 -1.939301 8 6 0 -0.315410 0.730472 -1.092461 9 1 0 0.038186 1.389058 -1.889461 10 6 0 0.904133 0.702715 1.464017 11 1 0 1.565731 1.095421 2.286028 12 1 0 -0.144030 1.003948 1.738809 13 6 0 1.019116 -0.813324 1.404729 14 1 0 0.051170 -1.284988 1.722402 15 1 0 1.799209 -1.152865 2.143162 16 6 0 1.437002 -1.320923 0.068342 17 1 0 1.315556 -2.403706 -0.091663 18 6 0 1.307352 1.380960 0.200085 19 1 0 1.096383 2.469825 0.148935 20 6 0 2.286198 0.808180 -0.615396 21 1 0 2.878878 1.430722 -1.301196 22 6 0 2.349612 -0.583442 -0.689428 23 1 0 2.982106 -1.072615 -1.443880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213786 0.8779548 0.6736667 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 470.3379965350 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999486 -0.021172 0.001131 -0.024057 Ang= -3.68 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) = -0.500986191541E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 8 0.001906808 0.000628007 0.000490126 2 6 -0.002333584 0.001088544 -0.000818457 3 8 -0.000481941 -0.000514999 0.000003125 4 6 -0.003954734 -0.000371056 -0.000756281 5 8 0.000045474 0.000147237 -0.000163436 6 6 0.000333568 -0.002819654 0.001433814 7 1 -0.000916937 -0.000716699 0.000172705 8 6 0.004234696 0.004882201 0.000584014 9 1 0.000325987 -0.001081192 0.000643554 10 6 -0.000870543 -0.001400052 -0.000681322 11 1 -0.000143784 0.000529798 0.000095341 12 1 0.000591515 0.000331878 0.000839991 13 6 -0.001362564 -0.000349535 0.000199777 14 1 0.000468773 0.000173975 -0.000438086 15 1 0.000507367 -0.000250211 0.000130262 16 6 -0.001928215 0.000143123 -0.000500028 17 1 -0.000235431 0.000702708 -0.000075409 18 6 -0.003648799 -0.001661998 -0.001311199 19 1 0.002285787 0.004755921 0.001142094 20 6 0.000290304 -0.004772969 -0.000224269 21 1 0.000096864 -0.000015214 -0.000059308 22 6 0.004642485 0.000469698 -0.000939384 23 1 0.000146902 0.000100487 0.000232376 ------------------------------------------------------------------- Cartesian Forces: Max 0.004882201 RMS 0.001652324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005549904 RMS 0.001222458 Search for a saddle point. Step number 32 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 17 18 19 24 25 27 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38668 0.00107 0.00224 0.00834 0.00873 Eigenvalues --- 0.01085 0.01291 0.01483 0.01633 0.02345 Eigenvalues --- 0.02464 0.02621 0.02812 0.03104 0.03214 Eigenvalues --- 0.03418 0.03549 0.04331 0.04516 0.04722 Eigenvalues --- 0.05962 0.06504 0.06911 0.07293 0.07677 Eigenvalues --- 0.07896 0.08826 0.09437 0.10119 0.10661 Eigenvalues --- 0.10798 0.10970 0.11316 0.14960 0.18545 Eigenvalues --- 0.19284 0.20003 0.21426 0.22419 0.24577 Eigenvalues --- 0.28769 0.29169 0.30942 0.34241 0.37063 Eigenvalues --- 0.38406 0.39789 0.39910 0.40477 0.41189 Eigenvalues --- 0.41760 0.42474 0.43084 0.43822 0.46346 Eigenvalues --- 0.50117 0.58235 0.68915 0.72953 0.76351 Eigenvalues --- 0.90872 1.00705 1.09931 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 R20 1 -0.35426 -0.32413 0.30687 -0.21609 0.17659 R22 D31 R8 D27 R24 1 0.17143 -0.16753 -0.16384 -0.16158 -0.15097 RFO step: Lambda0=2.018583582D-05 Lambda=-7.26513671D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03850817 RMS(Int)= 0.00071951 Iteration 2 RMS(Cart)= 0.00102554 RMS(Int)= 0.00019868 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00019868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65939 0.00072 0.00000 0.00653 0.00658 2.66597 R2 2.66450 -0.00049 0.00000 -0.00187 -0.00183 2.66267 R3 2.30630 0.00057 0.00000 0.00050 0.00050 2.30680 R4 2.81519 -0.00121 0.00000 -0.00611 -0.00615 2.80904 R5 4.48563 -0.00057 0.00000 0.00609 0.00619 4.49183 R6 2.30580 0.00009 0.00000 0.00110 0.00110 2.30690 R7 2.81892 -0.00216 0.00000 -0.01085 -0.01085 2.80808 R8 4.61985 -0.00108 0.00000 0.03535 0.03524 4.65509 R9 2.06510 -0.00055 0.00000 -0.00035 -0.00035 2.06475 R10 2.67131 -0.00476 0.00000 -0.01094 -0.01101 2.66030 R11 2.06489 -0.00054 0.00000 -0.00050 -0.00050 2.06439 R12 2.12763 0.00000 0.00000 -0.00029 -0.00029 2.12733 R13 2.12533 -0.00102 0.00000 -0.00134 -0.00128 2.12405 R14 2.87531 0.00006 0.00000 0.00336 0.00337 2.87868 R15 2.81571 -0.00003 0.00000 0.00021 0.00022 2.81593 R16 2.12147 -0.00029 0.00000 0.00337 0.00332 2.12479 R17 2.12887 0.00002 0.00000 -0.00028 -0.00028 2.12859 R18 2.81450 0.00009 0.00000 0.00149 0.00148 2.81598 R19 2.08108 0.00041 0.00000 0.00254 0.00254 2.08361 R20 2.63950 -0.00325 0.00000 -0.00607 -0.00607 2.63343 R21 2.09815 -0.00539 0.00000 -0.02663 -0.02663 2.07152 R22 2.63969 -0.00360 0.00000 -0.00826 -0.00825 2.63143 R23 2.07797 -0.00008 0.00000 -0.00019 -0.00019 2.07778 R24 2.63623 0.00220 0.00000 0.00536 0.00536 2.64159 R25 2.07744 -0.00003 0.00000 0.00026 0.00026 2.07770 A1 1.88752 -0.00158 0.00000 -0.00666 -0.00658 1.88094 A2 2.02498 0.00057 0.00000 0.00186 0.00230 2.02727 A3 1.90505 -0.00065 0.00000 -0.00255 -0.00267 1.90238 A4 1.48231 0.00134 0.00000 0.06035 0.06007 1.54238 A5 2.35315 0.00008 0.00000 0.00070 0.00039 2.35353 A6 1.60410 0.00005 0.00000 -0.04680 -0.04664 1.55746 A7 1.60849 -0.00154 0.00000 -0.00118 -0.00122 1.60727 A8 2.02670 -0.00037 0.00000 -0.00130 -0.00088 2.02581 A9 1.89982 0.00095 0.00000 0.00597 0.00579 1.90561 A10 1.60042 0.00097 0.00000 -0.05685 -0.05721 1.54320 A11 2.35667 -0.00058 0.00000 -0.00467 -0.00491 2.35176 A12 1.50420 0.00055 0.00000 0.04706 0.04744 1.55163 A13 1.61930 -0.00173 0.00000 -0.00573 -0.00569 1.61361 A14 2.09303 0.00091 0.00000 0.01331 0.01324 2.10628 A15 1.86787 -0.00004 0.00000 -0.00151 -0.00152 1.86635 A16 2.21012 -0.00105 0.00000 -0.01490 -0.01478 2.19534 A17 1.86424 0.00132 0.00000 0.00523 0.00519 1.86943 A18 2.11588 -0.00137 0.00000 -0.02073 -0.02068 2.09520 A19 2.18809 0.00009 0.00000 0.01325 0.01330 2.20139 A20 1.85026 0.00056 0.00000 0.00532 0.00539 1.85565 A21 1.90877 -0.00073 0.00000 -0.00427 -0.00411 1.90466 A22 1.87710 0.00071 0.00000 0.00086 0.00079 1.87789 A23 1.92497 0.00054 0.00000 -0.00274 -0.00293 1.92205 A24 1.91510 -0.00099 0.00000 0.00216 0.00224 1.91734 A25 1.98236 -0.00004 0.00000 -0.00084 -0.00090 1.98146 A26 1.90641 -0.00555 0.00000 -0.00856 -0.00885 1.89757 A27 1.92031 0.00145 0.00000 -0.00038 -0.00061 1.91969 A28 1.90402 -0.00080 0.00000 -0.00141 -0.00119 1.90284 A29 1.97768 0.00000 0.00000 0.00308 0.00297 1.98064 A30 1.85974 0.00017 0.00000 -0.00366 -0.00359 1.85615 A31 1.93118 -0.00194 0.00000 -0.00117 -0.00103 1.93015 A32 1.86622 0.00112 0.00000 0.00320 0.00312 1.86933 A33 1.83242 -0.00522 0.00000 -0.00407 -0.00474 1.82768 A34 2.02031 0.00065 0.00000 0.00466 0.00464 2.02495 A35 2.08308 -0.00008 0.00000 0.00087 0.00086 2.08394 A36 2.10873 -0.00043 0.00000 -0.00455 -0.00453 2.10420 A37 2.01980 0.00015 0.00000 0.00290 0.00285 2.02265 A38 2.09231 0.00036 0.00000 0.00203 0.00204 2.09435 A39 2.10411 -0.00036 0.00000 -0.00188 -0.00188 2.10223 A40 2.10557 0.00004 0.00000 0.00213 0.00216 2.10772 A41 2.06222 -0.00012 0.00000 0.00081 0.00076 2.06298 A42 2.10269 0.00009 0.00000 -0.00233 -0.00232 2.10037 A43 2.05806 0.00055 0.00000 0.00355 0.00349 2.06155 A44 2.10981 -0.00047 0.00000 -0.00189 -0.00187 2.10795 A45 2.10187 -0.00001 0.00000 -0.00091 -0.00090 2.10097 D1 3.12348 -0.00021 0.00000 0.00671 0.00678 3.13026 D2 -0.01499 -0.00067 0.00000 0.00365 0.00363 -0.01136 D3 -1.59503 0.00044 0.00000 -0.01622 -0.01593 -1.61096 D4 -3.13799 0.00042 0.00000 0.00917 0.00905 -3.12894 D5 0.00186 0.00078 0.00000 0.00988 0.00991 0.01176 D6 1.63406 -0.00066 0.00000 -0.01542 -0.01576 1.61830 D7 0.02285 0.00033 0.00000 -0.01624 -0.01625 0.00660 D8 2.69182 0.00053 0.00000 -0.01554 -0.01539 2.67642 D9 -3.11478 -0.00025 0.00000 -0.02012 -0.02024 -3.13502 D10 -0.44582 -0.00005 0.00000 -0.01942 -0.01938 -0.46520 D11 1.51305 0.00122 0.00000 0.04722 0.04684 1.55989 D12 -2.10118 0.00141 0.00000 0.04791 0.04770 -2.05348 D13 1.89359 -0.00013 0.00000 -0.05864 -0.05811 1.83548 D14 -2.36572 0.00043 0.00000 -0.05329 -0.05405 -2.41977 D15 -0.00953 0.00038 0.00000 -0.05674 -0.05664 -0.06617 D16 -2.66926 0.00010 0.00000 -0.00939 -0.00951 -2.67877 D17 0.01253 -0.00058 0.00000 -0.02015 -0.02018 -0.00765 D18 0.47011 0.00057 0.00000 -0.00847 -0.00842 0.46169 D19 -3.13128 -0.00012 0.00000 -0.01923 -0.01909 3.13281 D20 1.99521 -0.00039 0.00000 0.05238 0.05274 2.04795 D21 -1.60619 -0.00108 0.00000 0.04162 0.04207 -1.56411 D22 -1.76628 -0.00049 0.00000 -0.06447 -0.06503 -1.83131 D23 2.49110 -0.00006 0.00000 -0.06658 -0.06591 2.42520 D24 0.13561 0.00044 0.00000 -0.06226 -0.06211 0.07350 D25 -0.02091 0.00014 0.00000 0.02149 0.02152 0.00061 D26 -2.66486 0.00042 0.00000 0.03268 0.03261 -2.63225 D27 2.62086 0.00010 0.00000 0.01986 0.02004 2.64090 D28 -0.02309 0.00038 0.00000 0.03105 0.03113 0.00804 D29 2.71425 -0.00062 0.00000 0.04807 0.04835 2.76260 D30 -1.50443 -0.00089 0.00000 0.04461 0.04501 -1.45941 D31 0.69212 -0.00127 0.00000 0.04313 0.04339 0.73551 D32 1.95600 0.00085 0.00000 0.01632 0.01640 1.97239 D33 -0.07830 0.00029 0.00000 0.02177 0.02176 -0.05654 D34 -2.15504 -0.00057 0.00000 0.01675 0.01675 -2.13829 D35 -0.07228 0.00029 0.00000 0.01395 0.01395 -0.05833 D36 -2.10657 -0.00027 0.00000 0.01940 0.01931 -2.08726 D37 2.09987 -0.00113 0.00000 0.01439 0.01431 2.11417 D38 -2.23032 0.00121 0.00000 0.01384 0.01391 -2.21641 D39 2.01857 0.00065 0.00000 0.01929 0.01927 2.03784 D40 -0.05817 -0.00021 0.00000 0.01427 0.01427 -0.04391 D41 -1.17941 -0.00017 0.00000 -0.01642 -0.01638 -1.19580 D42 1.57957 0.00016 0.00000 -0.00852 -0.00846 1.57111 D43 0.82565 0.00037 0.00000 -0.00856 -0.00842 0.81723 D44 -2.69855 0.00069 0.00000 -0.00065 -0.00050 -2.69904 D45 2.98906 0.00028 0.00000 -0.01110 -0.01118 2.97788 D46 -0.53514 0.00061 0.00000 -0.00320 -0.00326 -0.53840 D47 1.40518 0.00132 0.00000 0.05058 0.05002 1.45520 D48 -2.81617 0.00123 0.00000 0.04661 0.04624 -2.76993 D49 -0.79356 0.00166 0.00000 0.04774 0.04739 -0.74617 D50 -2.90991 -0.00040 0.00000 -0.01762 -0.01750 -2.92741 D51 0.62415 -0.00066 0.00000 -0.01915 -0.01904 0.60511 D52 -0.74367 0.00001 0.00000 -0.01673 -0.01689 -0.76057 D53 2.79038 -0.00025 0.00000 -0.01826 -0.01843 2.77194 D54 1.27490 -0.00016 0.00000 -0.01988 -0.01994 1.25496 D55 -1.47423 -0.00042 0.00000 -0.02142 -0.02148 -1.49571 D56 -0.61322 0.00074 0.00000 0.00862 0.00852 -0.60470 D57 2.70310 0.00027 0.00000 0.00389 0.00385 2.70695 D58 2.94111 0.00021 0.00000 0.00482 0.00475 2.94586 D59 -0.02576 -0.00026 0.00000 0.00009 0.00007 -0.02568 D60 -2.71356 -0.00035 0.00000 -0.00342 -0.00338 -2.71694 D61 0.59787 -0.00044 0.00000 -0.00726 -0.00717 0.59070 D62 0.02678 0.00012 0.00000 0.00597 0.00600 0.03277 D63 -2.94498 0.00003 0.00000 0.00213 0.00221 -2.94277 D64 -0.01086 -0.00016 0.00000 0.00536 0.00535 -0.00551 D65 2.95683 0.00026 0.00000 0.00996 0.00990 2.96673 D66 -2.98291 -0.00024 0.00000 0.00107 0.00113 -2.98178 D67 -0.01522 0.00017 0.00000 0.00568 0.00568 -0.00953 Item Value Threshold Converged? Maximum Force 0.005550 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.144306 0.001800 NO RMS Displacement 0.038529 0.001200 NO Predicted change in Energy=-3.774358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.859453 0.684654 -3.484755 2 6 0 -10.180823 0.212145 -3.629615 3 8 0 -10.320361 -1.000500 -3.641553 4 6 0 -8.901263 2.092855 -3.508753 5 8 0 -7.826743 2.663295 -3.407465 6 6 0 -10.311258 2.536985 -3.659649 7 1 0 -10.546289 3.500075 -4.119028 8 6 0 -11.101545 1.374394 -3.734827 9 1 0 -12.050655 1.273971 -4.266338 10 6 0 -10.988973 1.046102 -0.931477 11 1 0 -11.380876 0.784113 0.090803 12 1 0 -10.356012 0.177066 -1.259366 13 6 0 -10.138494 2.306018 -0.832251 14 1 0 -9.062912 2.061941 -1.050890 15 1 0 -10.168182 2.686541 0.227514 16 6 0 -10.613234 3.413459 -1.709033 17 1 0 -9.921120 4.262751 -1.833166 18 6 0 -12.161252 1.189716 -1.840107 19 1 0 -12.707474 0.266592 -2.066255 20 6 0 -12.777527 2.429283 -1.990835 21 1 0 -13.827768 2.500298 -2.308457 22 6 0 -11.980072 3.575584 -1.926881 23 1 0 -12.393436 4.556505 -2.202121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410769 0.000000 3 O 2.235752 1.220705 0.000000 4 C 1.409026 2.277927 3.405925 0.000000 5 O 2.233267 3.405757 4.438054 1.220760 0.000000 6 C 2.359969 2.328690 3.537543 1.485969 2.500473 7 H 3.342800 3.344185 4.531468 2.249180 2.932994 8 C 2.359080 1.486480 2.501814 2.325626 3.534510 9 H 3.337954 2.242579 2.925319 3.341134 4.528722 10 C 3.344358 2.937438 3.461233 3.478013 4.329610 11 H 4.376309 3.950796 4.270833 4.562685 5.329266 12 H 2.729412 2.376973 2.657582 3.293370 4.146428 13 C 3.361628 3.494474 4.342616 2.956322 3.479018 14 H 2.803928 3.364713 4.203720 2.463367 2.728220 15 H 4.416023 4.582602 5.346691 3.989641 4.323881 16 C 3.698015 3.758195 4.827364 2.813153 3.348425 17 H 4.081380 4.438704 5.579559 2.925090 3.069706 18 C 3.723148 2.842548 3.380995 3.771944 4.839009 19 H 4.122400 2.971704 3.128161 4.461309 5.600408 20 C 4.541677 3.787371 4.530557 4.176443 5.154791 21 H 5.418893 4.503478 5.131729 5.086961 6.103007 22 C 4.530200 4.177239 5.160939 3.765616 4.502726 23 H 5.396797 5.080046 6.103271 4.469019 5.088397 6 7 8 9 10 6 C 0.000000 7 H 1.092617 0.000000 8 C 1.407772 2.230345 0.000000 9 H 2.233558 2.690792 1.092428 0.000000 10 C 3.181973 4.047027 2.824751 3.507191 0.000000 11 H 4.275808 5.078943 3.880967 4.435453 1.125737 12 H 3.366389 4.388195 2.849091 3.621725 1.124000 13 C 2.842071 3.520649 3.196926 4.063795 1.523334 14 H 2.930811 3.698932 3.439805 4.459440 2.180802 15 H 3.892669 4.438155 4.277036 5.072845 2.169792 16 C 2.159699 2.412480 2.915488 3.630895 2.519950 17 H 2.542935 2.489513 3.654083 4.403187 3.507161 18 C 2.923755 3.624823 2.178772 2.430211 1.490125 19 H 3.665438 4.397728 2.567171 2.507306 2.201955 20 C 2.979769 3.264081 2.638790 2.653489 2.496869 21 H 3.767348 3.878895 3.276352 2.914671 3.474121 22 C 2.620327 2.620485 2.980892 3.282600 2.893335 23 H 3.246277 2.864006 3.760851 3.892753 3.988732 11 12 13 14 15 11 H 0.000000 12 H 1.800503 0.000000 13 C 2.170654 2.182242 0.000000 14 H 2.882580 2.295284 1.124390 0.000000 15 H 2.260211 2.922937 1.126402 1.801684 0.000000 16 C 3.277521 3.277591 1.490151 2.159456 2.115820 17 H 4.234793 4.148639 2.208593 2.488381 2.606123 18 C 2.121772 2.149793 2.520606 3.314114 3.238498 19 H 2.584684 2.487661 3.504523 4.187729 4.191126 20 C 2.998406 3.386926 2.884788 3.849260 3.434521 21 H 3.832626 4.307098 3.978400 4.947472 4.456277 22 C 3.496055 3.825320 2.490265 3.401219 2.952077 23 H 4.529208 4.921318 3.467852 4.317473 3.788356 16 17 18 19 20 16 C 0.000000 17 H 1.102601 0.000000 18 C 2.712669 3.802865 0.000000 19 H 3.796870 4.877231 1.096202 0.000000 20 C 2.394196 3.397870 1.392495 2.165140 0.000000 21 H 3.395055 4.312080 2.171234 2.510610 1.099515 22 C 1.393552 2.172616 2.394311 3.390866 1.397867 23 H 2.172282 2.516896 3.394147 4.303537 2.171921 21 22 23 21 H 0.000000 22 C 2.171594 0.000000 23 H 2.509303 1.099470 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 8 0 -2.080884 -0.006625 0.271130 2 6 0 -1.430056 1.135920 -0.240028 3 8 0 -1.891852 2.214339 0.097429 4 6 0 -1.419052 -1.141979 -0.237105 5 8 0 -1.871795 -2.223668 0.102350 6 6 0 -0.288480 -0.704269 -1.096361 7 1 0 0.077120 -1.342303 -1.904484 8 6 0 -0.296023 0.703481 -1.098276 9 1 0 0.054569 1.348393 -1.907333 10 6 0 0.957271 0.771855 1.432296 11 1 0 1.658420 1.158467 2.223628 12 1 0 -0.066256 1.146615 1.706748 13 6 0 0.979106 -0.751253 1.446941 14 1 0 -0.016637 -1.146691 1.788083 15 1 0 1.735516 -1.100352 2.205066 16 6 0 1.361050 -1.352232 0.137937 17 1 0 1.189781 -2.436589 0.035155 18 6 0 1.379354 1.360363 0.130000 19 1 0 1.227190 2.440478 0.021111 20 6 0 2.307229 0.694570 -0.666750 21 1 0 2.921767 1.244776 -1.393765 22 6 0 2.296253 -0.703253 -0.665934 23 1 0 2.894872 -1.264380 -1.397798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200290 0.8820625 0.6761368 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 470.6758186086 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 0.016579 -0.001244 0.015729 Ang= 2.62 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) = -0.502624257953E-01 A.U. after 15 cycles NFock= 14 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 8 -0.000797164 -0.000537953 0.000020037 2 6 0.000991601 -0.001296143 0.000153603 3 8 0.000356391 0.000370063 -0.000193986 4 6 0.002933069 0.000442474 0.000646474 5 8 0.000023990 -0.000011807 -0.000039407 6 6 -0.000418386 0.001351842 -0.000801037 7 1 0.000429320 0.000210052 -0.000466427 8 6 -0.002510169 -0.001490674 -0.001207503 9 1 -0.000486307 0.000354038 0.000336705 10 6 0.000125817 0.000739970 -0.000375527 11 1 -0.000174456 0.000072118 -0.000032798 12 1 0.000391497 -0.000113911 0.000865227 13 6 -0.000165884 -0.000827638 -0.000003931 14 1 -0.000585124 0.000309656 -0.000676631 15 1 0.000243897 -0.000010631 -0.000041625 16 6 0.000951502 0.000007221 0.000782718 17 1 -0.000107829 -0.000066152 0.000519202 18 6 0.002667620 0.002425100 0.001046881 19 1 -0.001930383 -0.003523613 -0.000803323 20 6 -0.000204284 0.001718881 0.000353038 21 1 0.000030674 0.000047339 -0.000194691 22 6 -0.001667716 -0.000164720 0.000104846 23 1 -0.000097675 -0.000005511 0.000008159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523613 RMS 0.000997682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004094882 RMS 0.000757220 Search for a saddle point. Step number 33 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 12 17 18 19 24 25 27 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39249 -0.00128 0.00316 0.00821 0.00839 Eigenvalues --- 0.01111 0.01294 0.01396 0.01609 0.02344 Eigenvalues --- 0.02453 0.02606 0.02812 0.03078 0.03219 Eigenvalues --- 0.03402 0.03546 0.04346 0.04512 0.04734 Eigenvalues --- 0.05972 0.06557 0.06905 0.07475 0.07689 Eigenvalues --- 0.07908 0.08806 0.09474 0.10136 0.10716 Eigenvalues --- 0.10833 0.11008 0.11378 0.15030 0.18722 Eigenvalues --- 0.19545 0.20044 0.21463 0.22463 0.24627 Eigenvalues --- 0.28858 0.29190 0.31166 0.34257 0.37150 Eigenvalues --- 0.38463 0.39791 0.39918 0.40489 0.41195 Eigenvalues --- 0.41792 0.42482 0.43095 0.43862 0.46340 Eigenvalues --- 0.50306 0.58333 0.68986 0.72968 0.77564 Eigenvalues --- 0.91074 1.00714 1.09936 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 R20 1 -0.35585 -0.32236 0.30503 -0.21251 0.17685 R8 R22 D31 D27 R24 1 -0.17328 0.17293 -0.16974 -0.15842 -0.15196 RFO step: Lambda0=1.692922504D-05 Lambda=-1.30127774D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.08150699 RMS(Int)= 0.00329682 Iteration 2 RMS(Cart)= 0.00521456 RMS(Int)= 0.00106325 Iteration 3 RMS(Cart)= 0.00001287 RMS(Int)= 0.00106320 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66597 0.00005 0.00000 -0.00311 -0.00294 2.66303 R2 2.66267 0.00046 0.00000 0.00332 0.00377 2.66644 R3 2.30680 -0.00041 0.00000 -0.00098 -0.00098 2.30582 R4 2.80904 0.00142 0.00000 0.01716 0.01696 2.82600 R5 4.49183 0.00082 0.00000 -0.00427 -0.00502 4.48681 R6 2.30690 0.00001 0.00000 -0.00228 -0.00228 2.30462 R7 2.80808 0.00161 0.00000 0.00969 0.00990 2.81798 R8 4.65509 0.00075 0.00000 0.10589 0.10663 4.76171 R9 2.06475 0.00029 0.00000 0.00074 0.00074 2.06549 R10 2.66030 0.00243 0.00000 0.01624 0.01629 2.67660 R11 2.06439 0.00023 0.00000 0.00112 0.00112 2.06551 R12 2.12733 0.00001 0.00000 -0.00134 -0.00134 2.12600 R13 2.12405 0.00056 0.00000 0.00184 0.00137 2.12542 R14 2.87868 -0.00064 0.00000 -0.00178 -0.00232 2.87637 R15 2.81593 -0.00018 0.00000 -0.00366 -0.00362 2.81231 R16 2.12479 0.00015 0.00000 -0.00866 -0.00850 2.11629 R17 2.12859 -0.00005 0.00000 -0.00011 -0.00011 2.12848 R18 2.81598 -0.00052 0.00000 -0.00217 -0.00227 2.81371 R19 2.08361 -0.00018 0.00000 -0.00139 -0.00139 2.08222 R20 2.63343 0.00113 0.00000 0.00398 0.00399 2.63742 R21 2.07152 0.00409 0.00000 0.04391 0.04391 2.11543 R22 2.63143 0.00145 0.00000 0.00475 0.00481 2.63624 R23 2.07778 0.00003 0.00000 0.00011 0.00011 2.07789 R24 2.64159 -0.00079 0.00000 -0.00328 -0.00321 2.63838 R25 2.07770 0.00003 0.00000 0.00041 0.00041 2.07811 A1 1.88094 0.00089 0.00000 0.00749 0.00843 1.88936 A2 2.02727 -0.00044 0.00000 -0.00752 -0.00492 2.02236 A3 1.90238 0.00036 0.00000 0.00783 0.00717 1.90955 A4 1.54238 -0.00097 0.00000 0.14571 0.14341 1.68579 A5 2.35353 0.00008 0.00000 -0.00031 -0.00247 2.35106 A6 1.55746 -0.00016 0.00000 -0.11599 -0.11508 1.44238 A7 1.60727 0.00115 0.00000 -0.01071 -0.01057 1.59670 A8 2.02581 0.00035 0.00000 0.00841 0.01082 2.03663 A9 1.90561 -0.00068 0.00000 -0.01069 -0.01211 1.89350 A10 1.54320 -0.00075 0.00000 -0.12716 -0.12727 1.41594 A11 2.35176 0.00033 0.00000 0.00228 0.00126 2.35302 A12 1.55163 -0.00008 0.00000 0.13162 0.13206 1.68369 A13 1.61361 0.00100 0.00000 -0.03202 -0.03335 1.58026 A14 2.10628 -0.00053 0.00000 -0.01516 -0.01522 2.09106 A15 1.86635 0.00040 0.00000 0.01384 0.01449 1.88083 A16 2.19534 0.00029 0.00000 -0.00146 -0.00177 2.19357 A17 1.86943 -0.00096 0.00000 -0.01840 -0.01863 1.85080 A18 2.09520 0.00073 0.00000 0.00903 0.00816 2.10336 A19 2.20139 0.00028 0.00000 -0.01245 -0.01238 2.18901 A20 1.85565 -0.00037 0.00000 -0.00277 -0.00269 1.85295 A21 1.90466 0.00031 0.00000 0.00933 0.01056 1.91522 A22 1.87789 -0.00031 0.00000 0.00744 0.00714 1.88503 A23 1.92205 -0.00042 0.00000 -0.01007 -0.01137 1.91068 A24 1.91734 0.00089 0.00000 0.00203 0.00314 1.92049 A25 1.98146 -0.00012 0.00000 -0.00528 -0.00612 1.97534 A26 1.89757 0.00305 0.00000 -0.00585 -0.00732 1.89025 A27 1.91969 -0.00072 0.00000 -0.02628 -0.02699 1.89270 A28 1.90284 0.00036 0.00000 0.00642 0.00714 1.90998 A29 1.98064 0.00040 0.00000 0.00925 0.00886 1.98951 A30 1.85615 0.00000 0.00000 0.00453 0.00514 1.86129 A31 1.93015 0.00072 0.00000 0.01539 0.01565 1.94580 A32 1.86933 -0.00078 0.00000 -0.00901 -0.00933 1.86000 A33 1.82768 0.00360 0.00000 0.02584 0.02318 1.85086 A34 2.02495 -0.00025 0.00000 -0.00466 -0.00465 2.02030 A35 2.08394 0.00000 0.00000 0.00411 0.00381 2.08775 A36 2.10420 0.00017 0.00000 0.00331 0.00356 2.10776 A37 2.02265 -0.00003 0.00000 -0.00228 -0.00249 2.02016 A38 2.09435 -0.00016 0.00000 -0.00102 -0.00112 2.09323 A39 2.10223 0.00012 0.00000 -0.00386 -0.00375 2.09848 A40 2.10772 0.00003 0.00000 -0.00019 -0.00001 2.10771 A41 2.06298 0.00007 0.00000 0.00184 0.00151 2.06449 A42 2.10037 -0.00010 0.00000 -0.00178 -0.00168 2.09870 A43 2.06155 -0.00035 0.00000 -0.00100 -0.00142 2.06014 A44 2.10795 0.00024 0.00000 -0.00157 -0.00139 2.10655 A45 2.10097 0.00009 0.00000 0.00065 0.00078 2.10175 D1 3.13026 0.00013 0.00000 0.03663 0.03727 -3.11566 D2 -0.01136 0.00037 0.00000 0.01792 0.01832 0.00696 D3 -1.61096 -0.00050 0.00000 -0.02067 -0.02127 -1.63223 D4 -3.12894 -0.00020 0.00000 0.01028 0.00984 -3.11910 D5 0.01176 -0.00054 0.00000 0.00427 0.00369 0.01545 D6 1.61830 0.00027 0.00000 -0.07361 -0.07417 1.54413 D7 0.00660 -0.00007 0.00000 -0.03442 -0.03406 -0.02746 D8 2.67642 0.00005 0.00000 -0.07932 -0.07892 2.59751 D9 -3.13502 0.00023 0.00000 -0.05809 -0.05806 3.09011 D10 -0.46520 0.00035 0.00000 -0.10299 -0.10291 -0.56811 D11 1.55989 -0.00069 0.00000 0.11630 0.11464 1.67453 D12 -2.05348 -0.00057 0.00000 0.07141 0.06979 -1.98369 D13 1.83548 0.00026 0.00000 -0.11763 -0.11475 1.72073 D14 -2.41977 -0.00014 0.00000 -0.12492 -0.12961 -2.54938 D15 -0.06617 -0.00005 0.00000 -0.12985 -0.12829 -0.19446 D16 -2.67877 0.00009 0.00000 -0.02125 -0.02120 -2.69997 D17 -0.00765 0.00050 0.00000 -0.02590 -0.02543 -0.03308 D18 0.46169 -0.00035 0.00000 -0.02885 -0.02894 0.43275 D19 3.13281 0.00007 0.00000 -0.03350 -0.03316 3.09965 D20 2.04795 0.00055 0.00000 0.12500 0.12463 2.17258 D21 -1.56411 0.00097 0.00000 0.12035 0.12040 -1.44371 D22 -1.83131 0.00044 0.00000 -0.14473 -0.14929 -1.98060 D23 2.42520 0.00006 0.00000 -0.15230 -0.14881 2.27639 D24 0.07350 -0.00028 0.00000 -0.15952 -0.15809 -0.08459 D25 0.00061 -0.00025 0.00000 0.03573 0.03521 0.03581 D26 -2.63225 -0.00050 0.00000 0.07682 0.07589 -2.55636 D27 2.64090 -0.00009 0.00000 0.02636 0.02642 2.66732 D28 0.00804 -0.00034 0.00000 0.06746 0.06710 0.07514 D29 2.76260 0.00039 0.00000 0.08394 0.08609 2.84869 D30 -1.45941 0.00032 0.00000 0.08814 0.09113 -1.36828 D31 0.73551 0.00051 0.00000 0.07568 0.07757 0.81308 D32 1.97239 -0.00014 0.00000 0.04175 0.04257 2.01497 D33 -0.05654 0.00006 0.00000 0.04743 0.04752 -0.00902 D34 -2.13829 0.00055 0.00000 0.04846 0.04864 -2.08965 D35 -0.05833 0.00037 0.00000 0.04540 0.04623 -0.01209 D36 -2.08726 0.00057 0.00000 0.05107 0.05118 -2.03608 D37 2.11417 0.00105 0.00000 0.05211 0.05230 2.16647 D38 -2.21641 -0.00040 0.00000 0.05433 0.05509 -2.16131 D39 2.03784 -0.00019 0.00000 0.06000 0.06004 2.09788 D40 -0.04391 0.00029 0.00000 0.06103 0.06116 0.01725 D41 -1.19580 -0.00004 0.00000 -0.00438 -0.00406 -1.19986 D42 1.57111 -0.00022 0.00000 -0.02533 -0.02495 1.54616 D43 0.81723 -0.00018 0.00000 -0.00251 -0.00164 0.81559 D44 -2.69904 -0.00036 0.00000 -0.02346 -0.02253 -2.72158 D45 2.97788 -0.00013 0.00000 -0.01800 -0.01849 2.95938 D46 -0.53840 -0.00031 0.00000 -0.03895 -0.03939 -0.57779 D47 1.45520 -0.00086 0.00000 0.10819 0.10646 1.56166 D48 -2.76993 -0.00082 0.00000 0.10459 0.10370 -2.66623 D49 -0.74617 -0.00138 0.00000 0.10430 0.10363 -0.64253 D50 -2.92741 -0.00010 0.00000 -0.04013 -0.03983 -2.96724 D51 0.60511 0.00008 0.00000 -0.04816 -0.04788 0.55723 D52 -0.76057 -0.00018 0.00000 -0.05596 -0.05670 -0.81727 D53 2.77194 -0.00001 0.00000 -0.06398 -0.06475 2.70719 D54 1.25496 -0.00025 0.00000 -0.04765 -0.04776 1.20721 D55 -1.49571 -0.00007 0.00000 -0.05567 -0.05580 -1.55151 D56 -0.60470 -0.00016 0.00000 0.00515 0.00476 -0.59994 D57 2.70695 -0.00007 0.00000 0.01774 0.01764 2.72458 D58 2.94586 0.00012 0.00000 -0.00146 -0.00185 2.94401 D59 -0.02568 0.00022 0.00000 0.01113 0.01103 -0.01465 D60 -2.71694 0.00006 0.00000 -0.00626 -0.00608 -2.72302 D61 0.59070 0.00006 0.00000 -0.00523 -0.00474 0.58596 D62 0.03277 -0.00016 0.00000 -0.02779 -0.02761 0.00516 D63 -2.94277 -0.00016 0.00000 -0.02677 -0.02627 -2.96904 D64 -0.00551 0.00017 0.00000 0.02381 0.02383 0.01832 D65 2.96673 0.00009 0.00000 0.01105 0.01077 2.97751 D66 -2.98178 0.00016 0.00000 0.02467 0.02501 -2.95677 D67 -0.00953 0.00008 0.00000 0.01191 0.01195 0.00241 Item Value Threshold Converged? Maximum Force 0.004095 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.325409 0.001800 NO RMS Displacement 0.081615 0.001200 NO Predicted change in Energy=-4.580671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.794005 0.770787 -3.506378 2 6 0 -10.094418 0.231150 -3.566361 3 8 0 -10.171757 -0.983127 -3.474675 4 6 0 -8.894079 2.175614 -3.592564 5 8 0 -7.847267 2.801178 -3.579664 6 6 0 -10.336233 2.541808 -3.691548 7 1 0 -10.626704 3.481698 -4.167894 8 6 0 -11.086909 1.340809 -3.707799 9 1 0 -12.020063 1.184365 -4.255011 10 6 0 -11.056736 1.024526 -0.916042 11 1 0 -11.469556 0.792530 0.104471 12 1 0 -10.453956 0.125544 -1.221799 13 6 0 -10.147304 2.242571 -0.837843 14 1 0 -9.104910 1.923498 -1.094298 15 1 0 -10.117305 2.620379 0.222822 16 6 0 -10.591494 3.384994 -1.683143 17 1 0 -9.872357 4.213662 -1.784430 18 6 0 -12.204336 1.209042 -1.845418 19 1 0 -12.795823 0.287212 -2.076741 20 6 0 -12.780814 2.470218 -1.997876 21 1 0 -13.820171 2.575784 -2.340885 22 6 0 -11.954161 3.591364 -1.903205 23 1 0 -12.335365 4.588240 -2.168223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409213 0.000000 3 O 2.230565 1.220187 0.000000 4 C 1.411022 2.285267 3.409400 0.000000 5 O 2.241466 3.413929 4.442436 1.219554 0.000000 6 C 2.355689 2.326647 3.535428 1.491209 2.504944 7 H 3.338477 3.348318 4.541167 2.244738 2.921369 8 C 2.371267 1.495455 2.508492 2.349188 3.555893 9 H 3.337506 2.256317 2.953503 3.345622 4.525749 10 C 3.448794 2.929111 3.370529 3.628479 4.533439 11 H 4.494138 3.959945 4.200897 4.713181 5.543329 12 H 2.896736 2.374319 2.526706 3.500933 4.417394 13 C 3.334463 3.390195 4.166367 3.027135 3.622126 14 H 2.691381 3.155038 3.905487 2.519791 2.920451 15 H 4.367957 4.479604 5.163304 4.031286 4.432230 16 C 3.659129 3.706794 4.739857 2.826606 3.386505 17 H 3.997666 4.368637 5.472950 2.894825 3.052698 18 C 3.818536 2.893038 3.404624 3.865823 4.952430 19 H 4.276945 3.085401 3.233219 4.592101 5.750392 20 C 4.588931 3.832792 4.573151 4.211476 5.191481 21 H 5.466145 4.569500 5.221327 5.098355 6.104176 22 C 4.529062 4.185184 5.154847 3.771257 4.505717 23 H 5.376322 5.095181 6.117856 4.437563 5.032772 6 7 8 9 10 6 C 0.000000 7 H 1.093011 0.000000 8 C 1.416395 2.237606 0.000000 9 H 2.235044 2.688266 1.093020 0.000000 10 C 3.244180 4.098435 2.809779 3.478831 0.000000 11 H 4.330607 5.118118 3.870457 4.411540 1.125028 12 H 3.457145 4.469126 2.838608 3.574097 1.124722 13 C 2.875564 3.585318 3.151615 4.037829 1.522109 14 H 2.940098 3.767073 3.331401 4.362859 2.156282 15 H 3.921275 4.503304 4.245846 5.072831 2.174003 16 C 2.193128 2.486881 2.919479 3.673973 2.525214 17 H 2.578250 2.604940 3.664391 4.460162 3.511046 18 C 2.945211 3.612172 2.175884 2.416755 1.488211 19 H 3.706802 4.391212 2.586659 2.480231 2.217043 20 C 2.974832 3.220599 2.658705 2.706809 2.496565 21 H 3.736746 3.789047 3.296110 2.973267 3.474645 22 C 2.630100 2.627354 3.012255 3.365854 2.892839 23 H 3.241132 2.853532 3.804569 4.005055 3.987846 11 12 13 14 15 11 H 0.000000 12 H 1.798696 0.000000 13 C 2.176907 2.173306 0.000000 14 H 2.882306 2.251404 1.119894 0.000000 15 H 2.276756 2.902493 1.126343 1.801498 0.000000 16 C 3.269163 3.294810 1.488949 2.166251 2.107652 17 H 4.221746 4.167435 2.203820 2.511993 2.574415 18 C 2.124959 2.150976 2.512921 3.268191 3.259630 19 H 2.602311 2.498280 3.517520 4.155174 4.231562 20 C 2.992307 3.393238 2.886672 3.824609 3.471070 21 H 3.832122 4.311315 3.982477 4.920686 4.503976 22 C 3.478373 3.837556 2.493786 3.399168 2.972682 23 H 4.508013 4.934681 3.472706 4.323195 3.809116 16 17 18 19 20 16 C 0.000000 17 H 1.101866 0.000000 18 C 2.713367 3.803892 0.000000 19 H 3.822334 4.903989 1.119436 0.000000 20 C 2.393532 3.397688 1.395040 2.184482 0.000000 21 H 3.392905 4.310166 2.173567 2.521234 1.099574 22 C 1.395664 2.176068 2.396119 3.414078 1.396168 23 H 2.173521 2.520718 3.397110 4.326573 2.171051 21 22 23 21 H 0.000000 22 C 2.169092 0.000000 23 H 2.506879 1.099688 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 8 0 -2.095331 0.112979 0.262088 2 6 0 -1.353264 1.188716 -0.265177 3 8 0 -1.713181 2.302867 0.078312 4 6 0 -1.525302 -1.089335 -0.207477 5 8 0 -2.067937 -2.124960 0.139422 6 6 0 -0.348598 -0.753601 -1.059743 7 1 0 -0.021031 -1.452621 -1.833528 8 6 0 -0.252568 0.657923 -1.127216 9 1 0 0.100752 1.228319 -1.990063 10 6 0 1.086672 0.905214 1.330453 11 1 0 1.851365 1.293193 2.058742 12 1 0 0.123479 1.430439 1.578242 13 6 0 0.910297 -0.594621 1.520718 14 1 0 -0.135460 -0.786591 1.872434 15 1 0 1.596643 -0.951813 2.339249 16 6 0 1.235701 -1.400620 0.311815 17 1 0 0.957810 -2.465886 0.357562 18 6 0 1.529881 1.273491 -0.041666 19 1 0 1.498835 2.365490 -0.286023 20 6 0 2.369008 0.417549 -0.755364 21 1 0 3.011777 0.802219 -1.560311 22 6 0 2.226597 -0.958356 -0.565911 23 1 0 2.756872 -1.667990 -1.217480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2188972 0.8710883 0.6692380 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 469.6276609967 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998621 0.037963 -0.001921 0.036207 Ang= 6.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490983087909E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000792735 0.001634951 0.000061579 2 6 -0.003309321 0.003707423 0.000987255 3 8 -0.000116093 -0.001181619 -0.001502436 4 6 -0.008073190 -0.003160811 0.001572199 5 8 0.000424317 -0.000757338 0.000397932 6 6 -0.001583169 -0.004805656 0.000300779 7 1 -0.000479951 0.000044169 0.002035418 8 6 0.010470979 0.004535124 -0.002115517 9 1 -0.000067554 -0.000440783 0.001642647 10 6 -0.000251238 0.000220350 -0.001312910 11 1 -0.000416470 0.000732682 0.000122406 12 1 -0.000628728 -0.000720628 0.001077447 13 6 -0.001713962 -0.000770114 0.001485687 14 1 0.003050463 0.002235776 -0.001941737 15 1 0.000244551 -0.000648628 0.000410402 16 6 -0.002078872 0.000299443 -0.001962476 17 1 -0.000216858 0.000216996 -0.000409943 18 6 -0.006368333 -0.006794887 -0.001951249 19 1 0.006192736 0.009235274 0.001690685 20 6 -0.000052788 -0.003725038 0.000163655 21 1 -0.000049308 -0.000177366 0.000235742 22 6 0.004244107 0.000377050 -0.001334178 23 1 -0.000014052 -0.000056368 0.000346614 ------------------------------------------------------------------- Cartesian Forces: Max 0.010470979 RMS 0.002867989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011226515 RMS 0.001881751 Search for a saddle point. Step number 34 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 11 12 16 20 21 22 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39432 0.00053 0.00291 0.00576 0.00918 Eigenvalues --- 0.01109 0.01276 0.01432 0.01676 0.02354 Eigenvalues --- 0.02452 0.02616 0.02822 0.03049 0.03249 Eigenvalues --- 0.03428 0.03529 0.04344 0.04538 0.04679 Eigenvalues --- 0.05981 0.06571 0.06906 0.07535 0.07697 Eigenvalues --- 0.07919 0.08832 0.09487 0.10138 0.10724 Eigenvalues --- 0.10880 0.11056 0.11524 0.15007 0.18881 Eigenvalues --- 0.19835 0.20219 0.21550 0.22519 0.24739 Eigenvalues --- 0.29026 0.29378 0.31691 0.34358 0.37123 Eigenvalues --- 0.38526 0.39794 0.39943 0.40482 0.41201 Eigenvalues --- 0.41822 0.42498 0.43121 0.43936 0.46336 Eigenvalues --- 0.50553 0.58364 0.69201 0.73021 0.78087 Eigenvalues --- 0.91389 1.00733 1.09947 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 R20 1 -0.37817 -0.31922 0.30169 -0.21395 0.17665 R22 R8 D31 R24 D27 1 0.17498 -0.16880 -0.15967 -0.15440 -0.15064 RFO step: Lambda0=3.586560841D-05 Lambda=-2.19208291D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05406682 RMS(Int)= 0.00152412 Iteration 2 RMS(Cart)= 0.00206504 RMS(Int)= 0.00056820 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00056820 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66303 -0.00127 0.00000 0.00005 0.00053 2.66355 R2 2.66644 -0.00194 0.00000 -0.00361 -0.00293 2.66352 R3 2.30582 0.00107 0.00000 0.00058 0.00058 2.30640 R4 2.82600 -0.00424 0.00000 -0.01177 -0.01188 2.81412 R5 4.48681 0.00014 0.00000 0.06995 0.06979 4.55660 R6 2.30462 -0.00002 0.00000 0.00165 0.00165 2.30628 R7 2.81798 -0.00358 0.00000 -0.00657 -0.00652 2.81146 R8 4.76171 -0.00373 0.00000 -0.15646 -0.15630 4.60542 R9 2.06549 -0.00072 0.00000 -0.00067 -0.00067 2.06482 R10 2.67660 -0.00798 0.00000 -0.01116 -0.01125 2.66535 R11 2.06551 -0.00070 0.00000 -0.00063 -0.00063 2.06487 R12 2.12600 0.00011 0.00000 0.00201 0.00201 2.12801 R13 2.12542 -0.00041 0.00000 -0.00147 -0.00185 2.12357 R14 2.87637 0.00005 0.00000 0.00047 -0.00029 2.87608 R15 2.81231 -0.00070 0.00000 0.00197 0.00193 2.81424 R16 2.11629 0.00038 0.00000 0.00770 0.00765 2.12395 R17 2.12848 0.00018 0.00000 -0.00016 -0.00016 2.12832 R18 2.81371 0.00134 0.00000 0.00177 0.00171 2.81541 R19 2.08222 0.00006 0.00000 0.00094 0.00094 2.08317 R20 2.63742 -0.00276 0.00000 -0.00102 -0.00095 2.63647 R21 2.11543 -0.01123 0.00000 -0.03011 -0.03011 2.08532 R22 2.63624 -0.00318 0.00000 -0.00077 -0.00072 2.63553 R23 2.07789 -0.00004 0.00000 -0.00022 -0.00022 2.07767 R24 2.63838 0.00159 0.00000 -0.00011 0.00002 2.63839 R25 2.07811 -0.00013 0.00000 -0.00034 -0.00034 2.07777 A1 1.88936 -0.00227 0.00000 -0.00590 -0.00561 1.88375 A2 2.02236 0.00064 0.00000 0.00065 0.00206 2.02442 A3 1.90955 -0.00092 0.00000 -0.00469 -0.00505 1.90450 A4 1.68579 0.00185 0.00000 -0.09318 -0.09387 1.59191 A5 2.35106 0.00028 0.00000 0.00449 0.00320 2.35427 A6 1.44238 0.00128 0.00000 0.07772 0.07776 1.52014 A7 1.59670 -0.00249 0.00000 0.01129 0.01150 1.60820 A8 2.03663 -0.00137 0.00000 -0.01020 -0.00908 2.02756 A9 1.89350 0.00167 0.00000 0.00941 0.00871 1.90221 A10 1.41594 0.00203 0.00000 0.07639 0.07654 1.49248 A11 2.35302 -0.00030 0.00000 0.00082 0.00039 2.35341 A12 1.68369 -0.00093 0.00000 -0.08493 -0.08476 1.59893 A13 1.58026 -0.00125 0.00000 0.02656 0.02596 1.60622 A14 2.09106 0.00127 0.00000 0.00967 0.00956 2.10061 A15 1.88083 -0.00143 0.00000 -0.01147 -0.01103 1.86980 A16 2.19357 -0.00003 0.00000 0.00579 0.00554 2.19911 A17 1.85080 0.00291 0.00000 0.01350 0.01349 1.86429 A18 2.10336 -0.00124 0.00000 -0.00220 -0.00271 2.10065 A19 2.18901 -0.00109 0.00000 0.00841 0.00816 2.19717 A20 1.85295 0.00080 0.00000 0.00171 0.00208 1.85504 A21 1.91522 -0.00085 0.00000 -0.01054 -0.00986 1.90536 A22 1.88503 0.00051 0.00000 -0.00937 -0.00972 1.87531 A23 1.91068 0.00103 0.00000 0.01332 0.01163 1.92230 A24 1.92049 -0.00195 0.00000 -0.00014 0.00079 1.92128 A25 1.97534 0.00046 0.00000 0.00444 0.00438 1.97973 A26 1.89025 -0.00678 0.00000 -0.02649 -0.02732 1.86293 A27 1.89270 0.00187 0.00000 0.02619 0.02478 1.91748 A28 1.90998 -0.00068 0.00000 -0.00560 -0.00503 1.90494 A29 1.98951 -0.00090 0.00000 -0.00698 -0.00684 1.98267 A30 1.86129 0.00005 0.00000 -0.00738 -0.00687 1.85442 A31 1.94580 -0.00210 0.00000 -0.01780 -0.01707 1.92873 A32 1.86000 0.00179 0.00000 0.01084 0.01047 1.87047 A33 1.85086 -0.00789 0.00000 0.01215 0.01054 1.86140 A34 2.02030 0.00046 0.00000 0.00156 0.00152 2.02181 A35 2.08775 0.00013 0.00000 0.00187 0.00172 2.08948 A36 2.10776 -0.00048 0.00000 -0.00533 -0.00516 2.10260 A37 2.02016 -0.00015 0.00000 0.00261 0.00253 2.02270 A38 2.09323 0.00056 0.00000 -0.00423 -0.00432 2.08891 A39 2.09848 -0.00023 0.00000 0.00331 0.00347 2.10195 A40 2.10771 -0.00006 0.00000 0.00018 0.00027 2.10798 A41 2.06449 -0.00028 0.00000 -0.00275 -0.00292 2.06157 A42 2.09870 0.00032 0.00000 0.00247 0.00252 2.10121 A43 2.06014 0.00045 0.00000 0.00128 0.00109 2.06123 A44 2.10655 -0.00019 0.00000 0.00072 0.00079 2.10734 A45 2.10175 -0.00017 0.00000 -0.00014 -0.00012 2.10163 D1 -3.11566 -0.00083 0.00000 -0.03726 -0.03698 3.13055 D2 0.00696 -0.00059 0.00000 -0.01729 -0.01713 -0.01018 D3 -1.63223 0.00153 0.00000 0.00494 0.00433 -1.62790 D4 -3.11910 0.00025 0.00000 -0.00046 -0.00060 -3.11970 D5 0.01545 0.00103 0.00000 0.00320 0.00301 0.01846 D6 1.54413 0.00011 0.00000 0.05604 0.05569 1.59982 D7 -0.02746 -0.00017 0.00000 0.02489 0.02508 -0.00239 D8 2.59751 0.00060 0.00000 0.06103 0.06113 2.65863 D9 3.09011 0.00013 0.00000 0.05007 0.05020 3.14031 D10 -0.56811 0.00089 0.00000 0.08620 0.08626 -0.48186 D11 1.67453 0.00084 0.00000 -0.07043 -0.07078 1.60376 D12 -1.98369 0.00161 0.00000 -0.03429 -0.03472 -2.01841 D13 1.72073 -0.00048 0.00000 0.06016 0.06064 1.78137 D14 -2.54938 0.00009 0.00000 0.07421 0.07152 -2.47785 D15 -0.19446 0.00065 0.00000 0.06982 0.07017 -0.12429 D16 -2.69997 -0.00069 0.00000 0.00440 0.00445 -2.69553 D17 -0.03308 -0.00113 0.00000 0.01290 0.01305 -0.02003 D18 0.43275 0.00030 0.00000 0.00897 0.00896 0.44171 D19 3.09965 -0.00014 0.00000 0.01746 0.01756 3.11721 D20 2.17258 -0.00233 0.00000 -0.08476 -0.08506 2.08752 D21 -1.44371 -0.00277 0.00000 -0.07626 -0.07646 -1.52017 D22 -1.98060 -0.00029 0.00000 0.09694 0.09559 -1.88501 D23 2.27639 0.00089 0.00000 0.09342 0.09499 2.37137 D24 -0.08459 0.00152 0.00000 0.09892 0.10013 0.01554 D25 0.03581 0.00077 0.00000 -0.02236 -0.02255 0.01326 D26 -2.55636 -0.00009 0.00000 -0.05685 -0.05716 -2.61352 D27 2.66732 0.00071 0.00000 -0.01233 -0.01235 2.65496 D28 0.07514 -0.00015 0.00000 -0.04682 -0.04696 0.02818 D29 2.84869 -0.00098 0.00000 -0.04815 -0.04709 2.80161 D30 -1.36828 -0.00100 0.00000 -0.05272 -0.05151 -1.41979 D31 0.81308 -0.00104 0.00000 -0.03797 -0.03718 0.77590 D32 2.01497 0.00109 0.00000 0.02331 0.02344 2.03840 D33 -0.00902 0.00036 0.00000 0.02061 0.02060 0.01158 D34 -2.08965 -0.00085 0.00000 0.01531 0.01527 -2.07438 D35 -0.01209 0.00002 0.00000 0.01963 0.01996 0.00786 D36 -2.03608 -0.00071 0.00000 0.01692 0.01713 -2.01896 D37 2.16647 -0.00192 0.00000 0.01162 0.01180 2.17827 D38 -2.16131 0.00145 0.00000 0.00681 0.00701 -2.15431 D39 2.09788 0.00072 0.00000 0.00411 0.00417 2.10206 D40 0.01725 -0.00049 0.00000 -0.00119 -0.00115 0.01610 D41 -1.19986 -0.00037 0.00000 -0.02924 -0.02910 -1.22896 D42 1.54616 0.00008 0.00000 -0.02395 -0.02377 1.52239 D43 0.81559 -0.00017 0.00000 -0.03252 -0.03162 0.78397 D44 -2.72158 0.00028 0.00000 -0.02723 -0.02628 -2.74786 D45 2.95938 0.00005 0.00000 -0.01217 -0.01268 2.94670 D46 -0.57779 0.00050 0.00000 -0.00688 -0.00734 -0.58513 D47 1.56166 0.00067 0.00000 -0.06439 -0.06531 1.49635 D48 -2.66623 0.00086 0.00000 -0.06145 -0.06219 -2.72842 D49 -0.64253 0.00193 0.00000 -0.06212 -0.06246 -0.70499 D50 -2.96724 -0.00003 0.00000 -0.00139 -0.00098 -2.96821 D51 0.55723 -0.00024 0.00000 0.00498 0.00537 0.56260 D52 -0.81727 0.00012 0.00000 0.01417 0.01337 -0.80390 D53 2.70719 -0.00009 0.00000 0.02054 0.01972 2.72691 D54 1.20721 0.00012 0.00000 0.00236 0.00228 1.20949 D55 -1.55151 -0.00008 0.00000 0.00873 0.00863 -1.54288 D56 -0.59994 0.00057 0.00000 -0.00068 -0.00103 -0.60097 D57 2.72458 0.00005 0.00000 -0.01206 -0.01218 2.71241 D58 2.94401 0.00014 0.00000 0.00437 0.00403 2.94804 D59 -0.01465 -0.00038 0.00000 -0.00701 -0.00711 -0.02176 D60 -2.72302 -0.00011 0.00000 0.01159 0.01172 -2.71131 D61 0.58596 -0.00003 0.00000 0.01201 0.01240 0.59836 D62 0.00516 0.00039 0.00000 0.01685 0.01698 0.02214 D63 -2.96904 0.00047 0.00000 0.01727 0.01765 -2.95138 D64 0.01832 -0.00043 0.00000 -0.01026 -0.01026 0.00806 D65 2.97751 0.00009 0.00000 0.00118 0.00094 2.97845 D66 -2.95677 -0.00031 0.00000 -0.00962 -0.00937 -2.96614 D67 0.00241 0.00020 0.00000 0.00182 0.00184 0.00425 Item Value Threshold Converged? Maximum Force 0.011227 0.000450 NO RMS Force 0.001882 0.000300 NO Maximum Displacement 0.223701 0.001800 NO RMS Displacement 0.054124 0.001200 NO Predicted change in Energy=-1.269559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.838253 0.714534 -3.483078 2 6 0 -10.152066 0.219088 -3.605940 3 8 0 -10.268957 -0.995727 -3.593053 4 6 0 -8.898773 2.121830 -3.532725 5 8 0 -7.831334 2.709297 -3.462717 6 6 0 -10.319830 2.540755 -3.668863 7 1 0 -10.571289 3.499202 -4.129343 8 6 0 -11.096086 1.364529 -3.725996 9 1 0 -12.042239 1.246785 -4.259747 10 6 0 -11.016830 1.042202 -0.920368 11 1 0 -11.434129 0.823182 0.102363 12 1 0 -10.403301 0.146035 -1.208927 13 6 0 -10.133919 2.279616 -0.845376 14 1 0 -9.074291 2.008973 -1.104594 15 1 0 -10.112723 2.654449 0.216467 16 6 0 -10.609251 3.404102 -1.699338 17 1 0 -9.913697 4.252432 -1.807727 18 6 0 -12.170205 1.193183 -1.850282 19 1 0 -12.724877 0.268333 -2.084188 20 6 0 -12.779435 2.438955 -1.998515 21 1 0 -13.824837 2.518167 -2.329673 22 6 0 -11.976489 3.578139 -1.915776 23 1 0 -12.382913 4.565784 -2.177108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409491 0.000000 3 O 2.232487 1.220494 0.000000 4 C 1.409472 2.279590 3.405908 0.000000 5 O 2.234588 3.406971 4.436913 1.220429 0.000000 6 C 2.358955 2.328571 3.537661 1.487761 2.502701 7 H 3.342970 3.347961 4.536893 2.247313 2.928428 8 C 2.362057 1.489168 2.504522 2.332175 3.540667 9 H 3.339466 2.248639 2.935621 3.342999 4.528347 10 C 3.379504 2.938985 3.443213 3.532163 4.403423 11 H 4.427839 3.969903 4.280439 4.618266 5.408082 12 H 2.818568 2.411250 2.646833 3.401089 4.273744 13 C 3.329520 3.444825 4.277364 2.961812 3.512406 14 H 2.718175 3.259144 4.080181 2.437081 2.756110 15 H 4.367399 4.532474 5.278317 3.976657 4.329450 16 C 3.681295 3.740115 4.802130 2.816250 3.362898 17 H 4.059569 4.422472 5.554888 2.923210 3.075141 18 C 3.741260 2.846767 3.382798 3.794109 4.870765 19 H 4.154736 2.989567 3.147390 4.491412 5.639629 20 C 4.550875 3.796668 4.543357 4.184962 5.167270 21 H 5.426735 4.517064 5.156342 5.086307 6.102655 22 C 4.528265 4.179521 5.162284 3.769309 4.508904 23 H 5.394655 5.090384 6.115891 4.466524 5.080965 6 7 8 9 10 6 C 0.000000 7 H 1.092654 0.000000 8 C 1.410441 2.234933 0.000000 9 H 2.233875 2.693341 1.092684 0.000000 10 C 3.207132 4.066064 2.825195 3.499253 0.000000 11 H 4.291138 5.080641 3.881194 4.424617 1.126093 12 H 3.434084 4.449806 2.881027 3.633905 1.123744 13 C 2.841626 3.530315 3.171928 4.045536 1.521956 14 H 2.899937 3.689294 3.372641 4.398254 2.177623 15 H 3.892506 4.450838 4.263087 5.073563 2.170056 16 C 2.169829 2.432162 2.916197 3.641863 2.520215 17 H 2.560978 2.527783 3.663029 4.424591 3.508545 18 C 2.923538 3.615021 2.168270 2.413456 1.489231 19 H 3.668699 4.388521 2.559325 2.481213 2.206984 20 C 2.974909 3.246608 2.640501 2.660432 2.494012 21 H 3.752202 3.845363 3.275161 2.918776 3.471241 22 C 2.625642 2.623108 2.992001 3.306620 2.888383 23 H 3.253058 2.868938 3.781932 3.933090 3.982613 11 12 13 14 15 11 H 0.000000 12 H 1.800171 0.000000 13 C 2.170243 2.181032 0.000000 14 H 2.903735 2.290783 1.123945 0.000000 15 H 2.261121 2.899710 1.126258 1.800050 0.000000 16 C 3.253874 3.301199 1.489853 2.157824 2.116324 17 H 4.209503 4.178608 2.206042 2.496418 2.586604 18 C 2.119324 2.151699 2.517268 3.287286 3.261898 19 H 2.599018 2.484101 3.506135 4.161275 4.220179 20 C 2.972248 3.395135 2.890307 3.835631 3.473317 21 H 3.808315 4.311611 3.985339 4.932320 4.503465 22 C 3.457864 3.841079 2.495393 3.397506 2.978806 23 H 4.483665 4.938666 3.472471 4.316775 3.812633 16 17 18 19 20 16 C 0.000000 17 H 1.102365 0.000000 18 C 2.710631 3.801663 0.000000 19 H 3.802240 4.883873 1.103504 0.000000 20 C 2.393891 3.396698 1.394661 2.172997 0.000000 21 H 3.394436 4.310119 2.173293 2.516332 1.099458 22 C 1.395161 2.172891 2.393706 3.397538 1.396176 23 H 2.173396 2.516279 3.395069 4.312037 2.170836 21 22 23 21 H 0.000000 22 C 2.170540 0.000000 23 H 2.509015 1.099508 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 8 0 -2.080496 0.034081 0.271661 2 6 0 -1.400739 1.154945 -0.246278 3 8 0 -1.835128 2.245432 0.088016 4 6 0 -1.452541 -1.123994 -0.229480 5 8 0 -1.940414 -2.190182 0.109147 6 6 0 -0.305155 -0.720283 -1.086193 7 1 0 0.050718 -1.381371 -1.880051 8 6 0 -0.278306 0.689745 -1.107297 9 1 0 0.079695 1.311321 -1.931578 10 6 0 1.005763 0.814480 1.406133 11 1 0 1.755660 1.182500 2.161317 12 1 0 0.016920 1.259227 1.701412 13 6 0 0.936984 -0.704599 1.469522 14 1 0 -0.090991 -1.027318 1.789480 15 1 0 1.644734 -1.073557 2.264140 16 6 0 1.320507 -1.372734 0.194310 17 1 0 1.123053 -2.455965 0.141095 18 6 0 1.422347 1.333302 0.073807 19 1 0 1.302991 2.419622 -0.079111 20 6 0 2.328913 0.606689 -0.697718 21 1 0 2.951748 1.106379 -1.453492 22 6 0 2.280041 -0.787083 -0.631996 23 1 0 2.866901 -1.398289 -1.332667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205103 0.8796573 0.6747356 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 470.4817101826 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999371 -0.026125 0.001984 -0.023894 Ang= -4.06 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) = -0.503486850004E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 8 0.000153446 0.000124642 0.000104893 2 6 -0.000369325 0.000097304 -0.000185855 3 8 -0.000213570 -0.000232876 -0.000185815 4 6 -0.000375399 -0.000263187 0.000309554 5 8 0.000091574 -0.000012292 0.000164653 6 6 0.000205404 0.000661324 0.000568219 7 1 -0.000014951 -0.000105172 -0.000079448 8 6 0.000215270 -0.000285818 -0.000013474 9 1 -0.000017933 -0.000059449 0.000023614 10 6 -0.000126771 0.000055150 0.000017244 11 1 -0.000086298 0.000018576 -0.000017000 12 1 0.000321688 -0.000100851 0.000220874 13 6 0.000074982 -0.000012220 0.000350957 14 1 0.000012003 0.000404696 -0.000516300 15 1 0.000037512 -0.000073857 0.000079222 16 6 -0.000127927 -0.000074506 -0.000589328 17 1 -0.000029432 -0.000049455 -0.000046781 18 6 -0.000273298 -0.000783183 -0.000687540 19 1 0.000419188 0.000704977 0.000244029 20 6 -0.000189748 -0.000060792 0.000131603 21 1 -0.000041180 -0.000031827 0.000086799 22 6 0.000314580 0.000060832 -0.000028098 23 1 0.000020189 0.000017983 0.000047977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783183 RMS 0.000265482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000861203 RMS 0.000186204 Search for a saddle point. Step number 35 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 12 15 16 17 19 20 22 24 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39010 0.00052 0.00432 0.00674 0.00870 Eigenvalues --- 0.01141 0.01261 0.01450 0.01715 0.02332 Eigenvalues --- 0.02438 0.02608 0.02801 0.03025 0.03245 Eigenvalues --- 0.03417 0.03530 0.04318 0.04544 0.04669 Eigenvalues --- 0.05981 0.06559 0.06878 0.07531 0.07699 Eigenvalues --- 0.07912 0.08836 0.09451 0.10154 0.10743 Eigenvalues --- 0.10867 0.11027 0.11549 0.15148 0.18912 Eigenvalues --- 0.19857 0.20312 0.21559 0.22553 0.24720 Eigenvalues --- 0.29035 0.29386 0.31677 0.34331 0.37143 Eigenvalues --- 0.38530 0.39792 0.39946 0.40485 0.41212 Eigenvalues --- 0.41816 0.42502 0.43113 0.43899 0.46357 Eigenvalues --- 0.50634 0.58381 0.69221 0.73019 0.78441 Eigenvalues --- 0.91408 1.00733 1.09953 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 R20 1 -0.36280 -0.32157 0.30003 -0.20795 0.17818 R22 R8 D31 D27 R24 1 0.17593 -0.17218 -0.16196 -0.15933 -0.15504 RFO step: Lambda0=3.700875056D-06 Lambda=-2.16637341D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05533108 RMS(Int)= 0.00162367 Iteration 2 RMS(Cart)= 0.00268339 RMS(Int)= 0.00048580 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00048579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66355 0.00021 0.00000 0.00027 0.00012 2.66367 R2 2.66352 0.00002 0.00000 0.00219 0.00220 2.66571 R3 2.30640 0.00025 0.00000 -0.00004 -0.00004 2.30636 R4 2.81412 -0.00019 0.00000 0.00129 0.00120 2.81532 R5 4.55660 0.00004 0.00000 -0.01118 -0.01121 4.54539 R6 2.30628 0.00008 0.00000 0.00006 0.00006 2.30634 R7 2.81146 -0.00012 0.00000 0.00196 0.00198 2.81344 R8 4.60542 -0.00078 0.00000 -0.01699 -0.01697 4.58845 R9 2.06482 -0.00006 0.00000 -0.00044 -0.00044 2.06438 R10 2.66535 0.00027 0.00000 0.00300 0.00289 2.66823 R11 2.06487 0.00001 0.00000 0.00034 0.00034 2.06521 R12 2.12801 0.00001 0.00000 0.00054 0.00054 2.12854 R13 2.12357 0.00012 0.00000 0.00110 0.00108 2.12464 R14 2.87608 0.00013 0.00000 -0.00277 -0.00253 2.87355 R15 2.81424 0.00009 0.00000 0.00067 0.00070 2.81494 R16 2.12395 -0.00024 0.00000 -0.00125 -0.00109 2.12285 R17 2.12832 0.00005 0.00000 0.00063 0.00063 2.12895 R18 2.81541 0.00023 0.00000 -0.00195 -0.00194 2.81347 R19 2.08317 -0.00005 0.00000 -0.00069 -0.00069 2.08247 R20 2.63647 -0.00017 0.00000 0.00005 0.00003 2.63650 R21 2.08532 -0.00085 0.00000 0.00699 0.00699 2.09231 R22 2.63553 0.00000 0.00000 0.00293 0.00291 2.63844 R23 2.07767 0.00001 0.00000 0.00011 0.00011 2.07779 R24 2.63839 0.00016 0.00000 -0.00121 -0.00125 2.63715 R25 2.07777 0.00000 0.00000 -0.00006 -0.00006 2.07771 A1 1.88375 -0.00002 0.00000 0.00016 0.00027 1.88402 A2 2.02442 0.00018 0.00000 0.00161 0.00264 2.02706 A3 1.90450 -0.00009 0.00000 0.00023 0.00004 1.90454 A4 1.59191 -0.00004 0.00000 -0.10095 -0.10210 1.48982 A5 2.35427 -0.00008 0.00000 -0.00184 -0.00269 2.35158 A6 1.52014 0.00020 0.00000 0.06801 0.06890 1.58904 A7 1.60820 -0.00020 0.00000 0.00961 0.00938 1.61758 A8 2.02756 -0.00003 0.00000 -0.00081 -0.00014 2.02742 A9 1.90221 0.00012 0.00000 0.00021 -0.00001 1.90220 A10 1.49248 0.00031 0.00000 0.07861 0.07757 1.57005 A11 2.35341 -0.00009 0.00000 0.00060 0.00015 2.35356 A12 1.59893 -0.00005 0.00000 -0.06593 -0.06511 1.53382 A13 1.60622 -0.00029 0.00000 0.00774 0.00739 1.61361 A14 2.10061 0.00012 0.00000 0.00349 0.00346 2.10408 A15 1.86980 -0.00016 0.00000 -0.00081 -0.00083 1.86898 A16 2.19911 -0.00003 0.00000 0.00017 0.00039 2.19950 A17 1.86429 0.00015 0.00000 0.00038 0.00027 1.86456 A18 2.10065 -0.00013 0.00000 -0.00383 -0.00385 2.09680 A19 2.19717 -0.00002 0.00000 0.00636 0.00666 2.20382 A20 1.85504 0.00006 0.00000 -0.00227 -0.00214 1.85290 A21 1.90536 -0.00007 0.00000 -0.00071 -0.00024 1.90512 A22 1.87531 0.00002 0.00000 -0.00260 -0.00273 1.87258 A23 1.92230 0.00017 0.00000 -0.00334 -0.00364 1.91866 A24 1.92128 -0.00026 0.00000 0.00748 0.00763 1.92891 A25 1.97973 0.00009 0.00000 0.00115 0.00085 1.98058 A26 1.86293 -0.00086 0.00000 0.00508 0.00391 1.86683 A27 1.91748 0.00013 0.00000 0.00653 0.00640 1.92388 A28 1.90494 -0.00007 0.00000 -0.00143 -0.00097 1.90398 A29 1.98267 -0.00012 0.00000 -0.00057 -0.00093 1.98174 A30 1.85442 -0.00002 0.00000 -0.00114 -0.00106 1.85336 A31 1.92873 -0.00016 0.00000 -0.00370 -0.00360 1.92513 A32 1.87047 0.00025 0.00000 0.00008 -0.00004 1.87044 A33 1.86140 -0.00066 0.00000 -0.00885 -0.00999 1.85141 A34 2.02181 0.00002 0.00000 0.00176 0.00171 2.02353 A35 2.08948 -0.00003 0.00000 -0.00292 -0.00289 2.08658 A36 2.10260 -0.00002 0.00000 0.00146 0.00148 2.10408 A37 2.02270 -0.00002 0.00000 -0.00182 -0.00190 2.02080 A38 2.08891 -0.00007 0.00000 0.00058 0.00061 2.08952 A39 2.10195 0.00005 0.00000 -0.00154 -0.00151 2.10044 A40 2.10798 -0.00001 0.00000 -0.00070 -0.00063 2.10736 A41 2.06157 -0.00005 0.00000 -0.00033 -0.00047 2.06109 A42 2.10121 0.00006 0.00000 0.00015 0.00019 2.10141 A43 2.06123 0.00010 0.00000 -0.00080 -0.00093 2.06030 A44 2.10734 -0.00007 0.00000 0.00058 0.00064 2.10798 A45 2.10163 -0.00002 0.00000 0.00075 0.00079 2.10242 D1 3.13055 -0.00009 0.00000 -0.02134 -0.02095 3.10960 D2 -0.01018 -0.00012 0.00000 -0.01980 -0.01973 -0.02991 D3 -1.62790 0.00010 0.00000 0.00515 0.00567 -1.62223 D4 -3.11970 0.00002 0.00000 0.00440 0.00406 -3.11564 D5 0.01846 0.00014 0.00000 0.00414 0.00404 0.02250 D6 1.59982 -0.00007 0.00000 0.03932 0.03850 1.63832 D7 -0.00239 0.00007 0.00000 0.02847 0.02845 0.02606 D8 2.65863 0.00008 0.00000 0.03585 0.03624 2.69487 D9 3.14031 0.00003 0.00000 0.03041 0.02999 -3.11289 D10 -0.48186 0.00004 0.00000 0.03779 0.03777 -0.44408 D11 1.60376 -0.00005 0.00000 -0.07514 -0.07643 1.52733 D12 -2.01841 -0.00004 0.00000 -0.06776 -0.06864 -2.08705 D13 1.78137 0.00005 0.00000 0.10132 0.10239 1.88376 D14 -2.47785 0.00022 0.00000 0.10750 0.10554 -2.37232 D15 -0.12429 0.00015 0.00000 0.10549 0.10601 -0.01828 D16 -2.69553 0.00005 0.00000 0.00853 0.00816 -2.68737 D17 -0.02003 -0.00009 0.00000 0.01381 0.01389 -0.00614 D18 0.44171 0.00019 0.00000 0.00820 0.00814 0.44985 D19 3.11721 0.00005 0.00000 0.01348 0.01387 3.13108 D20 2.08752 -0.00018 0.00000 -0.07726 -0.07645 2.01107 D21 -1.52017 -0.00032 0.00000 -0.07198 -0.07072 -1.59089 D22 -1.88501 0.00018 0.00000 0.10666 0.10531 -1.77970 D23 2.37137 0.00021 0.00000 0.10318 0.10433 2.47570 D24 0.01554 0.00032 0.00000 0.10715 0.10725 0.12279 D25 0.01326 0.00002 0.00000 -0.02500 -0.02503 -0.01177 D26 -2.61352 0.00004 0.00000 -0.02913 -0.02952 -2.64304 D27 2.65496 -0.00009 0.00000 -0.01821 -0.01787 2.63709 D28 0.02818 -0.00006 0.00000 -0.02235 -0.02236 0.00582 D29 2.80161 -0.00019 0.00000 -0.07630 -0.07552 2.72609 D30 -1.41979 -0.00016 0.00000 -0.08021 -0.07892 -1.49871 D31 0.77590 -0.00012 0.00000 -0.07577 -0.07497 0.70093 D32 2.03840 0.00009 0.00000 -0.03413 -0.03385 2.00455 D33 0.01158 0.00008 0.00000 -0.03562 -0.03563 -0.02405 D34 -2.07438 -0.00011 0.00000 -0.03435 -0.03431 -2.10869 D35 0.00786 -0.00003 0.00000 -0.02908 -0.02907 -0.02120 D36 -2.01896 -0.00005 0.00000 -0.03056 -0.03085 -2.04981 D37 2.17827 -0.00023 0.00000 -0.02929 -0.02952 2.14874 D38 -2.15431 0.00012 0.00000 -0.03718 -0.03692 -2.19123 D39 2.10206 0.00011 0.00000 -0.03866 -0.03870 2.06336 D40 0.01610 -0.00008 0.00000 -0.03740 -0.03738 -0.02128 D41 -1.22896 0.00005 0.00000 0.02905 0.02918 -1.19978 D42 1.52239 -0.00004 0.00000 0.02126 0.02140 1.54379 D43 0.78397 -0.00001 0.00000 0.02882 0.02910 0.81307 D44 -2.74786 -0.00010 0.00000 0.02103 0.02132 -2.72654 D45 2.94670 0.00007 0.00000 0.03102 0.03083 2.97754 D46 -0.58513 -0.00002 0.00000 0.02323 0.02305 -0.56208 D47 1.49635 0.00024 0.00000 -0.07516 -0.07646 1.41989 D48 -2.72842 0.00021 0.00000 -0.07409 -0.07487 -2.80328 D49 -0.70499 0.00042 0.00000 -0.07651 -0.07731 -0.78230 D50 -2.96821 0.00004 0.00000 0.03077 0.03093 -2.93729 D51 0.56260 0.00011 0.00000 0.02959 0.02974 0.59234 D52 -0.80390 0.00000 0.00000 0.03610 0.03588 -0.76802 D53 2.72691 0.00006 0.00000 0.03492 0.03470 2.76161 D54 1.20949 0.00003 0.00000 0.03286 0.03274 1.24223 D55 -1.54288 0.00010 0.00000 0.03168 0.03156 -1.51132 D56 -0.60097 -0.00005 0.00000 -0.00070 -0.00085 -0.60182 D57 2.71241 -0.00011 0.00000 -0.00426 -0.00431 2.70810 D58 2.94804 0.00002 0.00000 -0.00194 -0.00208 2.94597 D59 -0.02176 -0.00004 0.00000 -0.00550 -0.00554 -0.02730 D60 -2.71131 0.00010 0.00000 -0.00035 -0.00028 -2.71158 D61 0.59836 0.00012 0.00000 0.00551 0.00568 0.60404 D62 0.02214 -0.00002 0.00000 -0.00853 -0.00847 0.01366 D63 -2.95138 0.00000 0.00000 -0.00268 -0.00251 -2.95390 D64 0.00806 -0.00010 0.00000 -0.01685 -0.01684 -0.00878 D65 2.97845 -0.00004 0.00000 -0.01331 -0.01340 2.96504 D66 -2.96614 -0.00007 0.00000 -0.01094 -0.01082 -2.97696 D67 0.00425 -0.00002 0.00000 -0.00740 -0.00738 -0.00313 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.201469 0.001800 NO RMS Displacement 0.055378 0.001200 NO Predicted change in Energy=-1.253136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.885694 0.649741 -3.466649 2 6 0 -10.212460 0.207064 -3.641479 3 8 0 -10.375570 -1.001912 -3.677950 4 6 0 -8.891117 2.060131 -3.492326 5 8 0 -7.804494 2.604553 -3.381056 6 6 0 -10.291581 2.536166 -3.661564 7 1 0 -10.496720 3.507278 -4.117904 8 6 0 -11.112191 1.390086 -3.743760 9 1 0 -12.062382 1.312236 -4.278011 10 6 0 -10.968752 1.057568 -0.933681 11 1 0 -11.372214 0.801837 0.086390 12 1 0 -10.317730 0.193085 -1.238506 13 6 0 -10.134978 2.325540 -0.836983 14 1 0 -9.059156 2.101764 -1.070401 15 1 0 -10.154678 2.699324 0.225609 16 6 0 -10.631848 3.431412 -1.701139 17 1 0 -9.954715 4.292867 -1.818545 18 6 0 -12.134638 1.182553 -1.852374 19 1 0 -12.672934 0.241713 -2.078115 20 6 0 -12.777961 2.413959 -1.990770 21 1 0 -13.828110 2.466467 -2.312282 22 6 0 -12.002813 3.572133 -1.918337 23 1 0 -12.432985 4.548280 -2.184672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409553 0.000000 3 O 2.234353 1.220474 0.000000 4 C 1.410634 2.280801 3.407955 0.000000 5 O 2.235534 3.407944 4.439050 1.220462 0.000000 6 C 2.360743 2.330532 3.539112 1.488808 2.503790 7 H 3.344406 3.346520 4.532221 2.250231 2.933588 8 C 2.362666 1.489805 2.503716 2.333527 3.542223 9 H 3.344930 2.246951 2.925866 3.351652 4.539188 10 C 3.304752 2.937262 3.482002 3.445049 4.288978 11 H 4.339356 3.949152 4.291511 4.532809 5.291654 12 H 2.687729 2.405319 2.717029 3.255885 4.089261 13 C 3.359190 3.515557 4.381884 2.944227 3.461403 14 H 2.807217 3.395651 4.262048 2.428104 2.676957 15 H 4.409522 4.600986 5.383838 3.978466 4.305854 16 C 3.728777 3.786453 4.860845 2.849370 3.391128 17 H 4.139012 4.481441 5.627538 2.986284 3.148856 18 C 3.666799 2.801293 3.346481 3.738985 4.807193 19 H 4.054344 2.915345 3.063324 4.428179 5.566182 20 C 4.521109 3.765238 4.504024 4.181796 5.167649 21 H 5.390783 4.465937 5.080820 5.092300 6.119257 22 C 4.544676 4.183094 5.163917 3.800821 4.549906 23 H 5.424513 5.089123 6.104708 4.521689 5.160653 6 7 8 9 10 6 C 0.000000 7 H 1.092422 0.000000 8 C 1.411969 2.236356 0.000000 9 H 2.239141 2.700952 1.092863 0.000000 10 C 3.175871 4.045141 2.833317 3.527808 0.000000 11 H 4.268820 5.075627 3.883774 4.448016 1.126377 12 H 3.370745 4.393955 2.887954 3.678981 1.124313 13 C 2.836748 3.505966 3.206145 4.072143 1.520619 14 H 2.902016 3.650935 3.445037 4.464469 2.180733 15 H 3.893003 4.431240 4.287986 5.083891 2.168417 16 C 2.181860 2.421728 2.927463 3.630097 2.517465 17 H 2.568306 2.489572 3.670469 4.401749 3.504057 18 C 2.915870 3.635897 2.160048 2.430176 1.489601 19 H 3.666424 4.422732 2.555201 2.521574 2.208979 20 C 2.998095 3.305164 2.626038 2.637673 2.496091 21 H 3.785824 3.929596 3.253297 2.883425 3.472962 22 C 2.653372 2.666574 2.981057 3.267835 2.891689 23 H 3.288681 2.927489 3.761574 3.871872 3.986731 11 12 13 14 15 11 H 0.000000 12 H 1.799407 0.000000 13 C 2.169111 2.177610 0.000000 14 H 2.894515 2.292450 1.123366 0.000000 15 H 2.258813 2.907139 1.126590 1.799136 0.000000 16 C 3.264669 3.286253 1.488824 2.153869 2.115656 17 H 4.222011 4.156494 2.205977 2.482474 2.599602 18 C 2.117792 2.158017 2.517157 3.303789 3.246360 19 H 2.586638 2.500859 3.510550 4.187442 4.205783 20 C 2.981553 3.398665 2.885204 3.843703 3.446068 21 H 3.815239 4.317873 3.979396 4.941478 4.470930 22 C 3.477230 3.836619 2.492414 3.397955 2.962077 23 H 4.507638 4.933281 3.469535 4.313903 3.797206 16 17 18 19 20 16 C 0.000000 17 H 1.101998 0.000000 18 C 2.708988 3.798324 0.000000 19 H 3.805564 4.885483 1.107204 0.000000 20 C 2.392676 3.395685 1.396201 2.176537 0.000000 21 H 3.394216 4.310766 2.174350 2.517697 1.099518 22 C 1.395178 2.173505 2.394122 3.400925 1.395517 23 H 2.173774 2.518155 3.395225 4.314563 2.170699 21 22 23 21 H 0.000000 22 C 2.170115 0.000000 23 H 2.509304 1.099475 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 8 0 -2.069360 -0.021784 0.282168 2 6 0 -1.438266 1.129013 -0.231859 3 8 0 -1.916711 2.200252 0.104437 4 6 0 -1.409547 -1.151568 -0.245206 5 8 0 -1.856943 -2.238348 0.083840 6 6 0 -0.287485 -0.696684 -1.111582 7 1 0 0.076684 -1.327702 -1.925574 8 6 0 -0.297548 0.715165 -1.096157 9 1 0 0.051756 1.372973 -1.895922 10 6 0 0.929032 0.718957 1.457894 11 1 0 1.630747 1.097978 2.253296 12 1 0 -0.100635 1.049360 1.765629 13 6 0 0.995364 -0.799648 1.416429 14 1 0 0.008675 -1.240098 1.723676 15 1 0 1.748354 -1.156400 2.174677 16 6 0 1.413237 -1.340814 0.093886 17 1 0 1.283637 -2.426243 -0.045564 18 6 0 1.323206 1.365459 0.175095 19 1 0 1.136032 2.454617 0.107257 20 6 0 2.287365 0.763564 -0.635766 21 1 0 2.881350 1.361981 -1.341470 22 6 0 2.330002 -0.630544 -0.681731 23 1 0 2.955354 -1.144821 -1.425572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197478 0.8814578 0.6757463 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 470.5693266973 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999548 -0.022887 0.000758 -0.019479 Ang= -3.45 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) = -0.503175870782E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 8 -0.000116755 0.000647051 -0.000487328 2 6 0.000033660 0.000793127 0.000049668 3 8 0.000043596 -0.000114863 0.000105021 4 6 -0.001836878 -0.000394611 -0.000223964 5 8 -0.000075198 -0.000270351 0.000088561 6 6 -0.001473256 -0.000703731 0.001316103 7 1 0.000125856 -0.000201852 -0.000072205 8 6 0.002764908 -0.000117863 0.000239463 9 1 0.000181763 0.000577510 0.000152686 10 6 -0.000296245 -0.000722624 0.000366106 11 1 -0.000019120 0.000033590 -0.000022510 12 1 -0.000396192 -0.000007939 -0.000195996 13 6 0.000487123 0.000918885 0.000846864 14 1 0.000263957 -0.000299341 -0.000361996 15 1 0.000095161 -0.000002908 0.000072896 16 6 -0.000556357 0.000074619 -0.001031572 17 1 -0.000084835 0.000050246 -0.000021393 18 6 -0.002359306 -0.001872532 -0.001051194 19 1 0.001587964 0.002667191 0.000539543 20 6 0.000075818 -0.001479361 -0.000273925 21 1 -0.000037565 -0.000108983 0.000146623 22 6 0.001574092 0.000554015 -0.000246941 23 1 0.000017811 -0.000019276 0.000065490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002764908 RMS 0.000827552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003148462 RMS 0.000611797 Search for a saddle point. Step number 36 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 17 18 19 24 25 27 28 29 31 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38609 0.00157 0.00389 0.00774 0.00853 Eigenvalues --- 0.01150 0.01264 0.01447 0.01717 0.02354 Eigenvalues --- 0.02438 0.02611 0.02793 0.03023 0.03235 Eigenvalues --- 0.03400 0.03520 0.04330 0.04549 0.04692 Eigenvalues --- 0.05990 0.06690 0.06887 0.07524 0.07703 Eigenvalues --- 0.07920 0.08853 0.09473 0.10161 0.10749 Eigenvalues --- 0.10832 0.11026 0.11494 0.15254 0.18885 Eigenvalues --- 0.19874 0.20336 0.21539 0.22582 0.24683 Eigenvalues --- 0.29051 0.29383 0.31998 0.34310 0.37188 Eigenvalues --- 0.38510 0.39791 0.39953 0.40509 0.41209 Eigenvalues --- 0.41811 0.42494 0.43113 0.43916 0.46373 Eigenvalues --- 0.50834 0.58396 0.69270 0.72989 0.78983 Eigenvalues --- 0.91631 1.00736 1.09952 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 R20 1 -0.35165 -0.32296 0.30041 -0.21693 0.17979 R22 D31 R8 D27 R24 1 0.17606 -0.16648 -0.16215 -0.15945 -0.15546 RFO step: Lambda0=1.032724883D-05 Lambda=-2.29135122D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02360509 RMS(Int)= 0.00033172 Iteration 2 RMS(Cart)= 0.00058048 RMS(Int)= 0.00009902 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00009902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66367 -0.00084 0.00000 -0.00023 -0.00036 2.66331 R2 2.66571 -0.00066 0.00000 -0.00187 -0.00195 2.66376 R3 2.30636 0.00010 0.00000 0.00025 0.00025 2.30661 R4 2.81532 -0.00103 0.00000 -0.00505 -0.00507 2.81025 R5 4.54539 -0.00044 0.00000 0.03400 0.03398 4.57937 R6 2.30634 -0.00018 0.00000 0.00024 0.00024 2.30658 R7 2.81344 -0.00078 0.00000 -0.00232 -0.00231 2.81113 R8 4.58845 -0.00075 0.00000 -0.01805 -0.01803 4.57042 R9 2.06438 -0.00017 0.00000 0.00030 0.00030 2.06468 R10 2.66823 -0.00207 0.00000 -0.00326 -0.00327 2.66497 R11 2.06521 -0.00027 0.00000 -0.00053 -0.00053 2.06468 R12 2.12854 -0.00002 0.00000 -0.00022 -0.00022 2.12833 R13 2.12464 -0.00030 0.00000 -0.00024 -0.00021 2.12443 R14 2.87355 0.00089 0.00000 0.00122 0.00139 2.87494 R15 2.81494 0.00043 0.00000 0.00031 0.00033 2.81527 R16 2.12285 -0.00020 0.00000 0.00083 0.00090 2.12375 R17 2.12895 0.00007 0.00000 -0.00078 -0.00078 2.12816 R18 2.81347 0.00051 0.00000 0.00183 0.00184 2.81531 R19 2.08247 -0.00001 0.00000 0.00044 0.00044 2.08291 R20 2.63650 -0.00085 0.00000 -0.00067 -0.00068 2.63582 R21 2.09231 -0.00315 0.00000 -0.01172 -0.01172 2.08060 R22 2.63844 -0.00104 0.00000 -0.00215 -0.00216 2.63628 R23 2.07779 -0.00001 0.00000 -0.00004 -0.00004 2.07774 R24 2.63715 0.00106 0.00000 0.00177 0.00175 2.63889 R25 2.07771 -0.00004 0.00000 0.00002 0.00002 2.07773 A1 1.88402 -0.00039 0.00000 -0.00034 -0.00038 1.88364 A2 2.02706 0.00024 0.00000 -0.00045 -0.00025 2.02681 A3 1.90454 -0.00035 0.00000 -0.00181 -0.00186 1.90269 A4 1.48982 0.00096 0.00000 0.04698 0.04669 1.53651 A5 2.35158 0.00011 0.00000 0.00227 0.00211 2.35369 A6 1.58904 0.00031 0.00000 -0.03185 -0.03165 1.55739 A7 1.61758 -0.00118 0.00000 -0.00459 -0.00459 1.61300 A8 2.02742 -0.00050 0.00000 -0.00169 -0.00166 2.02576 A9 1.90220 0.00044 0.00000 0.00149 0.00148 1.90369 A10 1.57005 0.00069 0.00000 -0.02455 -0.02474 1.54531 A11 2.35356 0.00006 0.00000 0.00021 0.00018 2.35374 A12 1.53382 -0.00003 0.00000 0.02184 0.02203 1.55585 A13 1.61361 -0.00081 0.00000 -0.00447 -0.00456 1.60905 A14 2.10408 0.00026 0.00000 -0.00318 -0.00319 2.10088 A15 1.86898 -0.00063 0.00000 -0.00280 -0.00287 1.86611 A16 2.19950 0.00013 0.00000 0.00019 0.00023 2.19973 A17 1.86456 0.00091 0.00000 0.00408 0.00401 1.86857 A18 2.09680 0.00010 0.00000 0.00483 0.00486 2.10165 A19 2.20382 -0.00094 0.00000 -0.00675 -0.00667 2.19715 A20 1.85290 0.00026 0.00000 0.00188 0.00184 1.85473 A21 1.90512 -0.00017 0.00000 0.00076 0.00080 1.90592 A22 1.87258 0.00028 0.00000 -0.00102 -0.00100 1.87158 A23 1.91866 0.00006 0.00000 -0.00077 -0.00063 1.91804 A24 1.92891 -0.00045 0.00000 -0.00225 -0.00232 1.92659 A25 1.98058 0.00003 0.00000 0.00149 0.00140 1.98197 A26 1.86683 -0.00227 0.00000 -0.00771 -0.00780 1.85903 A27 1.92388 0.00059 0.00000 -0.00338 -0.00321 1.92067 A28 1.90398 -0.00021 0.00000 0.00180 0.00183 1.90581 A29 1.98174 -0.00025 0.00000 -0.00064 -0.00075 1.98099 A30 1.85336 0.00011 0.00000 0.00132 0.00130 1.85466 A31 1.92513 -0.00080 0.00000 -0.00225 -0.00236 1.92278 A32 1.87044 0.00058 0.00000 0.00356 0.00358 1.87402 A33 1.85141 -0.00273 0.00000 0.01364 0.01350 1.86491 A34 2.02353 0.00008 0.00000 -0.00134 -0.00133 2.02219 A35 2.08658 0.00002 0.00000 0.00231 0.00232 2.08890 A36 2.10408 -0.00008 0.00000 -0.00105 -0.00106 2.10302 A37 2.02080 -0.00006 0.00000 0.00119 0.00117 2.02197 A38 2.08952 0.00006 0.00000 -0.00151 -0.00150 2.08802 A39 2.10044 0.00007 0.00000 0.00275 0.00273 2.10317 A40 2.10736 -0.00012 0.00000 0.00004 0.00004 2.10740 A41 2.06109 0.00001 0.00000 0.00031 0.00030 2.06139 A42 2.10141 0.00011 0.00000 0.00010 0.00010 2.10151 A43 2.06030 0.00022 0.00000 0.00111 0.00110 2.06140 A44 2.10798 -0.00011 0.00000 -0.00017 -0.00017 2.10782 A45 2.10242 -0.00009 0.00000 -0.00111 -0.00110 2.10132 D1 3.10960 -0.00012 0.00000 0.01941 0.01947 3.12907 D2 -0.02991 -0.00022 0.00000 0.01847 0.01845 -0.01146 D3 -1.62223 0.00068 0.00000 0.00700 0.00714 -1.61509 D4 -3.11564 0.00014 0.00000 -0.01032 -0.01039 -3.12602 D5 0.02250 0.00043 0.00000 -0.00946 -0.00948 0.01302 D6 1.63832 -0.00018 0.00000 -0.02262 -0.02283 1.61549 D7 0.02606 -0.00005 0.00000 -0.02063 -0.02063 0.00543 D8 2.69487 -0.00019 0.00000 -0.01877 -0.01865 2.67622 D9 -3.11289 -0.00018 0.00000 -0.02182 -0.02193 -3.13482 D10 -0.44408 -0.00032 0.00000 -0.01995 -0.01994 -0.46402 D11 1.52733 0.00055 0.00000 0.02748 0.02716 1.55448 D12 -2.08705 0.00041 0.00000 0.02935 0.02914 -2.05791 D13 1.88376 -0.00051 0.00000 -0.04343 -0.04312 1.84064 D14 -2.37232 -0.00032 0.00000 -0.04221 -0.04258 -2.41489 D15 -0.01828 -0.00027 0.00000 -0.04295 -0.04275 -0.06103 D16 -2.68737 -0.00002 0.00000 0.00749 0.00742 -2.67995 D17 -0.00614 -0.00047 0.00000 -0.00353 -0.00349 -0.00963 D18 0.44985 0.00034 0.00000 0.00858 0.00857 0.45842 D19 3.13108 -0.00010 0.00000 -0.00244 -0.00234 3.12874 D20 2.01107 -0.00050 0.00000 0.03495 0.03513 2.04620 D21 -1.59089 -0.00095 0.00000 0.02393 0.02422 -1.56667 D22 -1.77970 -0.00059 0.00000 -0.04707 -0.04732 -1.82702 D23 2.47570 -0.00006 0.00000 -0.04599 -0.04593 2.42977 D24 0.12279 -0.00012 0.00000 -0.04675 -0.04679 0.07600 D25 -0.01177 0.00031 0.00000 0.01426 0.01425 0.00248 D26 -2.64304 0.00004 0.00000 0.00787 0.00781 -2.63523 D27 2.63709 -0.00014 0.00000 0.00124 0.00130 2.63840 D28 0.00582 -0.00041 0.00000 -0.00515 -0.00514 0.00068 D29 2.72609 -0.00033 0.00000 0.03223 0.03232 2.75841 D30 -1.49871 -0.00035 0.00000 0.03379 0.03398 -1.46473 D31 0.70093 -0.00058 0.00000 0.03352 0.03365 0.73458 D32 2.00455 0.00038 0.00000 0.02774 0.02782 2.03237 D33 -0.02405 0.00003 0.00000 0.02701 0.02701 0.00296 D34 -2.10869 -0.00040 0.00000 0.02166 0.02168 -2.08701 D35 -0.02120 0.00012 0.00000 0.02548 0.02550 0.00430 D36 -2.04981 -0.00023 0.00000 0.02475 0.02469 -2.02511 D37 2.14874 -0.00066 0.00000 0.01940 0.01936 2.16810 D38 -2.19123 0.00064 0.00000 0.02794 0.02801 -2.16322 D39 2.06336 0.00029 0.00000 0.02722 0.02721 2.09056 D40 -0.02128 -0.00014 0.00000 0.02186 0.02187 0.00059 D41 -1.19978 -0.00003 0.00000 -0.01894 -0.01892 -1.21870 D42 1.54379 0.00018 0.00000 -0.01194 -0.01192 1.53187 D43 0.81307 0.00021 0.00000 -0.01845 -0.01851 0.79457 D44 -2.72654 0.00042 0.00000 -0.01145 -0.01151 -2.73805 D45 2.97754 -0.00003 0.00000 -0.02011 -0.02010 2.95744 D46 -0.56208 0.00018 0.00000 -0.01311 -0.01310 -0.57518 D47 1.41989 0.00052 0.00000 0.03439 0.03423 1.45412 D48 -2.80328 0.00064 0.00000 0.03551 0.03546 -2.76782 D49 -0.78230 0.00099 0.00000 0.03931 0.03922 -0.74308 D50 -2.93729 -0.00004 0.00000 -0.01851 -0.01853 -2.95582 D51 0.59234 -0.00007 0.00000 -0.01804 -0.01806 0.57428 D52 -0.76802 -0.00007 0.00000 -0.02521 -0.02514 -0.79316 D53 2.76161 -0.00010 0.00000 -0.02474 -0.02467 2.73694 D54 1.24223 -0.00002 0.00000 -0.02283 -0.02284 1.21939 D55 -1.51132 -0.00006 0.00000 -0.02236 -0.02236 -1.53369 D56 -0.60182 0.00009 0.00000 0.00166 0.00169 -0.60014 D57 2.70810 -0.00002 0.00000 0.00288 0.00289 2.71099 D58 2.94597 0.00002 0.00000 0.00217 0.00219 2.94816 D59 -0.02730 -0.00010 0.00000 0.00339 0.00340 -0.02390 D60 -2.71158 -0.00002 0.00000 -0.00024 -0.00024 -2.71182 D61 0.60404 -0.00003 0.00000 -0.00316 -0.00318 0.60086 D62 0.01366 0.00018 0.00000 0.00667 0.00667 0.02033 D63 -2.95390 0.00017 0.00000 0.00375 0.00373 -2.95017 D64 -0.00878 -0.00011 0.00000 0.00822 0.00823 -0.00055 D65 2.96504 0.00000 0.00000 0.00710 0.00712 2.97216 D66 -2.97696 -0.00010 0.00000 0.00532 0.00531 -2.97165 D67 -0.00313 0.00001 0.00000 0.00419 0.00420 0.00106 Item Value Threshold Converged? Maximum Force 0.003148 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.081143 0.001800 NO RMS Displacement 0.023532 0.001200 NO Predicted change in Energy=-1.144195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.865861 0.677338 -3.484253 2 6 0 -10.188347 0.213019 -3.631719 3 8 0 -10.334149 -0.998767 -3.645866 4 6 0 -8.895727 2.086438 -3.507065 5 8 0 -7.816412 2.647492 -3.406400 6 6 0 -10.304211 2.540411 -3.658704 7 1 0 -10.526809 3.506766 -4.117337 8 6 0 -11.102909 1.380848 -3.737911 9 1 0 -12.053071 1.292738 -4.270047 10 6 0 -10.990842 1.052239 -0.923085 11 1 0 -11.404153 0.818487 0.098189 12 1 0 -10.354995 0.172125 -1.214504 13 6 0 -10.133051 2.306006 -0.840760 14 1 0 -9.066214 2.060221 -1.094661 15 1 0 -10.126207 2.680881 0.221169 16 6 0 -10.622797 3.418535 -1.702107 17 1 0 -9.938936 4.275467 -1.815741 18 6 0 -12.150478 1.183896 -1.849012 19 1 0 -12.690379 0.252016 -2.077741 20 6 0 -12.778935 2.420683 -1.995943 21 1 0 -13.826672 2.483404 -2.323363 22 6 0 -11.991851 3.571713 -1.920597 23 1 0 -12.412718 4.551889 -2.187048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409364 0.000000 3 O 2.234125 1.220607 0.000000 4 C 1.409601 2.279497 3.406877 0.000000 5 O 2.233588 3.406392 4.437516 1.220588 0.000000 6 C 2.360154 2.330431 3.539328 1.487587 2.502852 7 H 3.341438 3.346513 4.534228 2.247264 2.930877 8 C 2.358739 1.487120 2.502405 2.328691 3.537704 9 H 3.339835 2.247321 2.931773 3.343789 4.531062 10 C 3.348981 2.947031 3.471514 3.483680 4.334593 11 H 4.392806 3.969508 4.297124 4.571407 5.338473 12 H 2.761253 2.423298 2.698693 3.324138 4.168483 13 C 3.353563 3.488998 4.339422 2.947603 3.473606 14 H 2.768151 3.332868 4.180157 2.418563 2.692774 15 H 4.396908 4.575910 5.342004 3.970789 4.300642 16 C 3.711742 3.766628 4.834674 2.831100 3.372672 17 H 4.108765 4.456845 5.596703 2.956469 3.112170 18 C 3.703960 2.823226 3.360320 3.762596 4.832360 19 H 4.097085 2.945595 3.094397 4.450557 5.590992 20 C 4.535027 3.776333 4.515735 4.180254 5.164056 21 H 5.405477 4.483732 5.106098 5.086546 6.109265 22 C 4.538087 4.178683 5.158858 3.782712 4.527260 23 H 5.410645 5.085342 6.103964 4.493342 5.122458 6 7 8 9 10 6 C 0.000000 7 H 1.092582 0.000000 8 C 1.410241 2.235034 0.000000 9 H 2.233594 2.693457 1.092584 0.000000 10 C 3.189002 4.055031 2.836158 3.519705 0.000000 11 H 4.276581 5.076145 3.888787 4.441564 1.126263 12 H 3.403744 4.424453 2.896199 3.670909 1.124200 13 C 2.832852 3.511813 3.192182 4.058718 1.521352 14 H 2.887479 3.655462 3.405356 4.426446 2.179371 15 H 3.886493 4.434546 4.279994 5.080429 2.170112 16 C 2.168149 2.418747 2.920132 3.627535 2.518271 17 H 2.557412 2.496767 3.664476 4.403391 3.506072 18 C 2.919559 3.630059 2.168901 2.425436 1.489776 19 H 3.664696 4.408444 2.559392 2.509077 2.204997 20 C 2.983852 3.279019 2.631497 2.640206 2.494181 21 H 3.767508 3.892905 3.261205 2.890142 3.471447 22 C 2.633007 2.641256 2.982069 3.273742 2.888737 23 H 3.264601 2.893951 3.765140 3.884623 3.983326 11 12 13 14 15 11 H 0.000000 12 H 1.800467 0.000000 13 C 2.170263 2.177703 0.000000 14 H 2.903576 2.289154 1.123840 0.000000 15 H 2.262031 2.899544 1.126175 1.800058 0.000000 16 C 3.257582 3.293729 1.489796 2.153360 2.118897 17 H 4.214345 4.167973 2.206138 2.487753 2.593603 18 C 2.117102 2.156395 2.519071 3.293885 3.259492 19 H 2.590355 2.491100 3.505556 4.167808 4.214184 20 C 2.973625 3.397373 2.889343 3.837518 3.467024 21 H 3.808472 4.315567 3.984020 4.934648 4.495229 22 C 3.464267 3.838627 2.494635 3.395016 2.976806 23 H 4.491971 4.935828 3.471796 4.312866 3.811602 16 17 18 19 20 16 C 0.000000 17 H 1.102230 0.000000 18 C 2.710905 3.801294 0.000000 19 H 3.800374 4.881315 1.101004 0.000000 20 C 2.393947 3.396807 1.395059 2.172015 0.000000 21 H 3.394885 4.310877 2.173328 2.516065 1.099495 22 C 1.394816 2.172723 2.394151 3.396030 1.396442 23 H 2.173356 2.516720 3.395058 4.310215 2.170870 21 22 23 21 H 0.000000 22 C 2.170992 0.000000 23 H 2.509279 1.099486 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 8 0 -2.079156 0.001653 0.271011 2 6 0 -1.423772 1.140594 -0.238490 3 8 0 -1.880751 2.220421 0.100666 4 6 0 -1.425963 -1.138902 -0.238350 5 8 0 -1.888036 -2.217089 0.099046 6 6 0 -0.291670 -0.706152 -1.098014 7 1 0 0.066416 -1.349443 -1.905285 8 6 0 -0.292383 0.704087 -1.099273 9 1 0 0.065172 1.344011 -1.909453 10 6 0 0.966654 0.755624 1.441585 11 1 0 1.695715 1.125608 2.216214 12 1 0 -0.044352 1.135313 1.753882 13 6 0 0.969813 -0.765720 1.437763 14 1 0 -0.039637 -1.153812 1.743398 15 1 0 1.698092 -1.136419 2.212658 16 6 0 1.372631 -1.355707 0.130421 17 1 0 1.215130 -2.441416 0.023936 18 6 0 1.366055 1.355180 0.137575 19 1 0 1.205231 2.439867 0.038581 20 6 0 2.302833 0.702180 -0.663815 21 1 0 2.907394 1.262045 -1.391789 22 6 0 2.305908 -0.694253 -0.667693 23 1 0 2.913757 -1.247217 -1.398186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199587 0.8812443 0.6757496 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 470.5961295880 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.008844 -0.000683 0.008201 Ang= 1.38 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) = -0.504117272387E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 8 0.000333191 -0.000185385 0.000228214 2 6 0.000273006 -0.000501028 -0.000081210 3 8 0.000074518 0.000030262 -0.000048167 4 6 0.000657407 0.000072062 0.000049137 5 8 -0.000006006 0.000023464 0.000006937 6 6 0.000023465 0.000544862 0.000249775 7 1 -0.000047799 -0.000071024 -0.000260553 8 6 -0.001276603 0.000080529 0.000367098 9 1 -0.000083817 -0.000045355 -0.000004549 10 6 -0.000018677 -0.000455792 0.000179740 11 1 0.000069606 0.000019796 0.000031810 12 1 -0.000295923 -0.000051891 -0.000202419 13 6 0.000139491 0.000524223 -0.000004052 14 1 0.000171018 -0.000084109 -0.000012525 15 1 -0.000058874 0.000028305 -0.000027074 16 6 0.000051280 -0.000158080 -0.000293574 17 1 -0.000038694 0.000056979 0.000086006 18 6 0.000513987 0.000904378 -0.000236472 19 1 -0.000404079 -0.000681570 -0.000241319 20 6 0.000105931 0.000007032 -0.000034980 21 1 -0.000020610 0.000000566 0.000100714 22 6 -0.000180759 -0.000070722 0.000102690 23 1 0.000018941 0.000012497 0.000044774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276603 RMS 0.000293193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825157 RMS 0.000170600 Search for a saddle point. Step number 37 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 12 16 17 18 19 20 22 24 25 27 28 29 31 32 33 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38363 0.00078 0.00484 0.00857 0.00899 Eigenvalues --- 0.01188 0.01271 0.01507 0.01760 0.02302 Eigenvalues --- 0.02424 0.02598 0.02794 0.03020 0.03240 Eigenvalues --- 0.03403 0.03539 0.04362 0.04557 0.04690 Eigenvalues --- 0.06004 0.06766 0.06915 0.07542 0.07710 Eigenvalues --- 0.07926 0.08870 0.09479 0.10160 0.10767 Eigenvalues --- 0.10849 0.11081 0.11538 0.15255 0.18924 Eigenvalues --- 0.19906 0.20494 0.21613 0.22621 0.24643 Eigenvalues --- 0.29068 0.29462 0.32350 0.34358 0.37234 Eigenvalues --- 0.38553 0.39795 0.39953 0.40509 0.41226 Eigenvalues --- 0.41836 0.42503 0.43118 0.43949 0.46378 Eigenvalues --- 0.50882 0.58457 0.69339 0.73009 0.79859 Eigenvalues --- 0.91990 1.00747 1.09957 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 R20 1 -0.35377 -0.32201 0.30046 -0.20182 0.18173 R22 R8 D27 D31 R24 1 0.17739 -0.17273 -0.16913 -0.16174 -0.15767 RFO step: Lambda0=2.686457757D-06 Lambda=-2.42217541D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00941526 RMS(Int)= 0.00005137 Iteration 2 RMS(Cart)= 0.00009113 RMS(Int)= 0.00001515 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66331 0.00040 0.00000 0.00083 0.00082 2.66413 R2 2.66376 0.00024 0.00000 0.00006 0.00006 2.66382 R3 2.30661 -0.00004 0.00000 -0.00022 -0.00022 2.30639 R4 2.81025 0.00073 0.00000 0.00387 0.00387 2.81412 R5 4.57937 -0.00037 0.00000 -0.00328 -0.00328 4.57609 R6 2.30658 0.00001 0.00000 -0.00015 -0.00015 2.30643 R7 2.81113 0.00062 0.00000 0.00183 0.00183 2.81296 R8 4.57042 -0.00014 0.00000 -0.00544 -0.00544 4.56498 R9 2.06468 0.00006 0.00000 -0.00006 -0.00006 2.06462 R10 2.66497 0.00060 0.00000 -0.00057 -0.00057 2.66440 R11 2.06468 0.00008 0.00000 0.00013 0.00013 2.06481 R12 2.12833 0.00000 0.00000 -0.00004 -0.00004 2.12829 R13 2.12443 -0.00015 0.00000 -0.00040 -0.00040 2.12403 R14 2.87494 0.00046 0.00000 0.00118 0.00119 2.87613 R15 2.81527 0.00020 0.00000 -0.00020 -0.00020 2.81507 R16 2.12375 0.00014 0.00000 0.00085 0.00086 2.12461 R17 2.12816 -0.00002 0.00000 0.00001 0.00001 2.12817 R18 2.81531 0.00001 0.00000 -0.00037 -0.00037 2.81494 R19 2.08291 0.00001 0.00000 0.00004 0.00004 2.08295 R20 2.63582 0.00001 0.00000 -0.00113 -0.00113 2.63469 R21 2.08060 0.00083 0.00000 0.00421 0.00421 2.08481 R22 2.63628 -0.00006 0.00000 -0.00148 -0.00149 2.63479 R23 2.07774 -0.00001 0.00000 -0.00002 -0.00002 2.07773 R24 2.63889 -0.00015 0.00000 0.00037 0.00037 2.63926 R25 2.07773 -0.00001 0.00000 0.00002 0.00002 2.07775 A1 1.88364 0.00001 0.00000 -0.00029 -0.00029 1.88335 A2 2.02681 -0.00009 0.00000 -0.00100 -0.00099 2.02582 A3 1.90269 0.00020 0.00000 0.00122 0.00122 1.90391 A4 1.53651 0.00006 0.00000 0.01424 0.01420 1.55071 A5 2.35369 -0.00010 0.00000 -0.00021 -0.00023 2.35346 A6 1.55739 0.00010 0.00000 -0.00740 -0.00737 1.55002 A7 1.61300 -0.00028 0.00000 -0.00247 -0.00250 1.61050 A8 2.02576 0.00004 0.00000 0.00087 0.00088 2.02664 A9 1.90369 -0.00003 0.00000 -0.00066 -0.00066 1.90303 A10 1.54531 0.00010 0.00000 -0.01514 -0.01518 1.53013 A11 2.35374 -0.00001 0.00000 -0.00021 -0.00022 2.35351 A12 1.55585 0.00009 0.00000 0.00988 0.00991 1.56576 A13 1.60905 -0.00018 0.00000 0.00145 0.00144 1.61049 A14 2.10088 -0.00001 0.00000 0.00115 0.00114 2.10202 A15 1.86611 0.00017 0.00000 0.00227 0.00226 1.86837 A16 2.19973 -0.00018 0.00000 -0.00053 -0.00054 2.19920 A17 1.86857 -0.00035 0.00000 -0.00257 -0.00257 1.86600 A18 2.10165 0.00010 0.00000 -0.00130 -0.00130 2.10036 A19 2.19715 0.00016 0.00000 0.00292 0.00293 2.20007 A20 1.85473 -0.00006 0.00000 -0.00012 -0.00012 1.85462 A21 1.90592 -0.00004 0.00000 -0.00141 -0.00140 1.90452 A22 1.87158 0.00016 0.00000 0.00139 0.00138 1.87297 A23 1.91804 0.00017 0.00000 0.00416 0.00415 1.92219 A24 1.92659 -0.00005 0.00000 -0.00285 -0.00285 1.92374 A25 1.98197 -0.00017 0.00000 -0.00118 -0.00119 1.98078 A26 1.85903 -0.00028 0.00000 0.00129 0.00123 1.86026 A27 1.92067 -0.00003 0.00000 -0.00112 -0.00112 1.91955 A28 1.90581 -0.00001 0.00000 -0.00065 -0.00064 1.90517 A29 1.98099 0.00000 0.00000 0.00049 0.00047 1.98146 A30 1.85466 0.00003 0.00000 -0.00042 -0.00043 1.85423 A31 1.92278 0.00004 0.00000 0.00253 0.00254 1.92531 A32 1.87402 -0.00003 0.00000 -0.00091 -0.00092 1.87311 A33 1.86491 -0.00035 0.00000 0.00328 0.00327 1.86818 A34 2.02219 -0.00001 0.00000 -0.00013 -0.00013 2.02206 A35 2.08890 -0.00002 0.00000 0.00119 0.00119 2.09010 A36 2.10302 -0.00001 0.00000 -0.00082 -0.00082 2.10220 A37 2.02197 0.00003 0.00000 0.00037 0.00037 2.02234 A38 2.08802 -0.00001 0.00000 0.00040 0.00040 2.08842 A39 2.10317 -0.00005 0.00000 -0.00078 -0.00078 2.10239 A40 2.10740 -0.00004 0.00000 0.00067 0.00067 2.10807 A41 2.06139 0.00010 0.00000 -0.00009 -0.00009 2.06130 A42 2.10151 -0.00005 0.00000 -0.00024 -0.00024 2.10127 A43 2.06140 0.00002 0.00000 0.00011 0.00010 2.06150 A44 2.10782 -0.00004 0.00000 -0.00008 -0.00007 2.10774 A45 2.10132 0.00001 0.00000 0.00000 0.00000 2.10132 D1 3.12907 -0.00007 0.00000 -0.00406 -0.00404 3.12503 D2 -0.01146 -0.00019 0.00000 -0.00301 -0.00300 -0.01446 D3 -1.61509 0.00008 0.00000 -0.00526 -0.00524 -1.62033 D4 -3.12602 0.00010 0.00000 0.00224 0.00223 -3.12379 D5 0.01302 0.00011 0.00000 0.00238 0.00237 0.01539 D6 1.61549 -0.00005 0.00000 -0.00131 -0.00132 1.61417 D7 0.00543 0.00021 0.00000 0.00249 0.00249 0.00792 D8 2.67622 0.00008 0.00000 0.00157 0.00158 2.67781 D9 -3.13482 0.00005 0.00000 0.00382 0.00381 -3.13101 D10 -0.46402 -0.00008 0.00000 0.00290 0.00290 -0.46112 D11 1.55448 0.00018 0.00000 0.01675 0.01671 1.57119 D12 -2.05791 0.00005 0.00000 0.01583 0.01580 -2.04211 D13 1.84064 -0.00006 0.00000 -0.02085 -0.02084 1.81980 D14 -2.41489 -0.00016 0.00000 -0.02198 -0.02201 -2.43690 D15 -0.06103 -0.00026 0.00000 -0.02260 -0.02258 -0.08360 D16 -2.67995 0.00010 0.00000 -0.00604 -0.00606 -2.68600 D17 -0.00963 0.00002 0.00000 -0.00083 -0.00082 -0.01045 D18 0.45842 0.00011 0.00000 -0.00587 -0.00587 0.45254 D19 3.12874 0.00004 0.00000 -0.00066 -0.00064 3.12809 D20 2.04620 0.00006 0.00000 0.00951 0.00954 2.05573 D21 -1.56667 -0.00002 0.00000 0.01472 0.01477 -1.55190 D22 -1.82702 0.00004 0.00000 -0.01687 -0.01690 -1.84392 D23 2.42977 0.00000 0.00000 -0.01783 -0.01779 2.41198 D24 0.07600 0.00001 0.00000 -0.01803 -0.01805 0.05795 D25 0.00248 -0.00014 0.00000 -0.00099 -0.00098 0.00150 D26 -2.63523 0.00003 0.00000 0.00160 0.00159 -2.63364 D27 2.63840 -0.00015 0.00000 0.00527 0.00528 2.64367 D28 0.00068 0.00002 0.00000 0.00785 0.00786 0.00854 D29 2.75841 -0.00014 0.00000 0.01574 0.01577 2.77417 D30 -1.46473 -0.00013 0.00000 0.01618 0.01622 -1.44851 D31 0.73458 -0.00026 0.00000 0.01562 0.01564 0.75022 D32 2.03237 -0.00003 0.00000 0.00563 0.00564 2.03800 D33 0.00296 -0.00005 0.00000 0.00716 0.00716 0.01012 D34 -2.08701 0.00000 0.00000 0.00846 0.00846 -2.07856 D35 0.00430 -0.00003 0.00000 0.00424 0.00423 0.00853 D36 -2.02511 -0.00005 0.00000 0.00577 0.00575 -2.01936 D37 2.16810 0.00000 0.00000 0.00706 0.00705 2.17515 D38 -2.16322 0.00003 0.00000 0.00564 0.00565 -2.15757 D39 2.09056 0.00001 0.00000 0.00717 0.00717 2.09773 D40 0.00059 0.00005 0.00000 0.00847 0.00847 0.00905 D41 -1.21870 -0.00004 0.00000 -0.00688 -0.00688 -1.22558 D42 1.53187 -0.00013 0.00000 -0.00707 -0.00706 1.52480 D43 0.79457 -0.00005 0.00000 -0.00773 -0.00773 0.78684 D44 -2.73805 -0.00014 0.00000 -0.00792 -0.00791 -2.74596 D45 2.95744 0.00001 0.00000 -0.00534 -0.00534 2.95210 D46 -0.57518 -0.00008 0.00000 -0.00552 -0.00553 -0.58071 D47 1.45412 0.00002 0.00000 0.01172 0.01167 1.46578 D48 -2.76782 0.00001 0.00000 0.01011 0.01008 -2.75774 D49 -0.74308 0.00001 0.00000 0.01007 0.01004 -0.73304 D50 -2.95582 -0.00008 0.00000 -0.00663 -0.00662 -2.96244 D51 0.57428 0.00002 0.00000 -0.00707 -0.00707 0.56721 D52 -0.79316 -0.00009 0.00000 -0.00578 -0.00579 -0.79895 D53 2.73694 0.00002 0.00000 -0.00623 -0.00624 2.73071 D54 1.21939 -0.00004 0.00000 -0.00548 -0.00548 1.21391 D55 -1.53369 0.00006 0.00000 -0.00593 -0.00593 -1.53962 D56 -0.60014 -0.00012 0.00000 0.00123 0.00123 -0.59891 D57 2.71099 -0.00009 0.00000 0.00103 0.00103 2.71202 D58 2.94816 -0.00002 0.00000 0.00058 0.00057 2.94873 D59 -0.02390 0.00001 0.00000 0.00038 0.00037 -0.02353 D60 -2.71182 0.00013 0.00000 0.00203 0.00203 -2.70979 D61 0.60086 0.00008 0.00000 -0.00020 -0.00019 0.60067 D62 0.02033 0.00005 0.00000 0.00211 0.00211 0.02245 D63 -2.95017 0.00000 0.00000 -0.00012 -0.00011 -2.95028 D64 -0.00055 0.00005 0.00000 0.00256 0.00256 0.00201 D65 2.97216 0.00002 0.00000 0.00275 0.00275 2.97491 D66 -2.97165 0.00001 0.00000 0.00024 0.00025 -2.97140 D67 0.00106 -0.00003 0.00000 0.00044 0.00044 0.00150 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.038547 0.001800 NO RMS Displacement 0.009428 0.001200 NO Predicted change in Energy=-1.082921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.856409 0.686130 -3.480500 2 6 0 -10.176564 0.213219 -3.625668 3 8 0 -10.313751 -0.999486 -3.636542 4 6 0 -8.894695 2.094885 -3.512215 5 8 0 -7.819128 2.663884 -3.417135 6 6 0 -10.307354 2.538872 -3.664113 7 1 0 -10.538173 3.503035 -4.123215 8 6 0 -11.100863 1.375623 -3.735688 9 1 0 -12.051079 1.276971 -4.266012 10 6 0 -10.998277 1.050340 -0.922866 11 1 0 -11.412475 0.823699 0.099629 12 1 0 -10.372022 0.163065 -1.212526 13 6 0 -10.132367 2.299525 -0.844349 14 1 0 -9.068038 2.046126 -1.103250 15 1 0 -10.117731 2.672897 0.218034 16 6 0 -10.620880 3.416492 -1.700299 17 1 0 -9.935113 4.272245 -1.811526 18 6 0 -12.156305 1.187874 -1.849780 19 1 0 -12.700838 0.256748 -2.081312 20 6 0 -12.780056 2.426297 -1.995517 21 1 0 -13.827713 2.493709 -2.322226 22 6 0 -11.989008 3.574645 -1.917224 23 1 0 -12.406884 4.557050 -2.180205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409797 0.000000 3 O 2.233717 1.220488 0.000000 4 C 1.409633 2.279633 3.406510 0.000000 5 O 2.234162 3.406868 4.437517 1.220510 0.000000 6 C 2.360426 2.329646 3.538471 1.488557 2.503576 7 H 3.343108 3.346821 4.534304 2.248828 2.931881 8 C 2.361799 1.489167 2.504101 2.331191 3.539897 9 H 3.342460 2.248425 2.932030 3.346632 4.533599 10 C 3.355851 2.946374 3.469063 3.495834 4.351079 11 H 4.401105 3.972153 4.300020 4.582635 5.354069 12 H 2.777478 2.421564 2.689009 3.347086 4.199007 13 C 3.343712 3.477120 4.325820 2.948087 3.478945 14 H 2.746943 3.309225 4.152724 2.415686 2.701012 15 H 4.383757 4.563718 5.327530 3.967955 4.300942 16 C 3.706393 3.763698 4.831586 2.830087 3.371017 17 H 4.099914 4.452539 5.591529 2.952237 3.105189 18 C 3.714876 2.832508 3.372250 3.771532 4.842139 19 H 4.113603 2.959542 3.113688 4.462393 5.604446 20 C 4.541846 3.785932 4.528975 4.184045 5.166067 21 H 5.415054 4.497831 5.126185 5.090167 6.109900 22 C 4.538781 4.183649 5.165774 3.782652 4.524060 23 H 5.411161 5.092402 6.113691 4.491322 5.114839 6 7 8 9 10 6 C 0.000000 7 H 1.092549 0.000000 8 C 1.409939 2.234430 0.000000 9 H 2.235006 2.695299 1.092651 0.000000 10 C 3.194924 4.058281 2.833426 3.512318 0.000000 11 H 4.281222 5.076973 3.887336 4.435323 1.126243 12 H 3.414515 4.433409 2.892724 3.658386 1.123990 13 C 2.835309 3.516259 3.186130 4.053992 1.521982 14 H 2.887338 3.661157 3.392887 4.415109 2.179437 15 H 3.889085 4.439858 4.275674 5.078691 2.170186 16 C 2.173724 2.425871 2.922043 3.633992 2.519030 17 H 2.564219 2.509835 3.667668 4.412876 3.507236 18 C 2.921578 3.625855 2.169299 2.420162 1.489670 19 H 3.666349 4.402825 2.559055 2.497189 2.206921 20 C 2.985154 3.272996 2.636627 2.647169 2.493708 21 H 3.767709 3.883732 3.268593 2.900893 3.470913 22 C 2.636742 2.641296 2.988530 3.286329 2.888324 23 H 3.268494 2.894532 3.774479 3.903345 3.982725 11 12 13 14 15 11 H 0.000000 12 H 1.800203 0.000000 13 C 2.169754 2.181158 0.000000 14 H 2.904760 2.293083 1.124294 0.000000 15 H 2.260513 2.900073 1.126178 1.800135 0.000000 16 C 3.254066 3.299188 1.489602 2.155386 2.118040 17 H 4.210413 4.175529 2.205893 2.491802 2.590439 18 C 2.118042 2.154064 2.518529 3.291093 3.261431 19 H 2.595731 2.487358 3.507144 4.166019 4.218675 20 C 2.971235 3.396163 2.889900 3.836633 3.471109 21 H 3.806270 4.313367 3.984647 4.933633 4.499888 22 C 3.459449 3.840588 2.494817 3.395731 2.978952 23 H 4.486023 4.938033 3.471939 4.314216 3.813371 16 17 18 19 20 16 C 0.000000 17 H 1.102252 0.000000 18 C 2.710464 3.801118 0.000000 19 H 3.802024 4.883261 1.103231 0.000000 20 C 2.393676 3.396333 1.394273 2.172689 0.000000 21 H 3.394422 4.310028 2.173020 2.516323 1.099485 22 C 1.394218 2.171705 2.393577 3.397362 1.396635 23 H 2.172784 2.515291 3.394601 4.311472 2.171054 21 22 23 21 H 0.000000 22 C 2.171010 0.000000 23 H 2.509243 1.099499 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 8 0 -2.079559 0.006016 0.273316 2 6 0 -1.421620 1.142612 -0.239316 3 8 0 -1.877473 2.223593 0.097237 4 6 0 -1.431414 -1.136999 -0.237066 5 8 0 -1.896590 -2.213882 0.099951 6 6 0 -0.295715 -0.707286 -1.098074 7 1 0 0.063873 -1.352835 -1.902826 8 6 0 -0.289661 0.702636 -1.101122 9 1 0 0.068356 1.342447 -1.911277 10 6 0 0.975180 0.770528 1.433413 11 1 0 1.710336 1.137230 2.203802 12 1 0 -0.029251 1.169795 1.741729 13 6 0 0.959652 -0.751339 1.443793 14 1 0 -0.056511 -1.123114 1.749133 15 1 0 1.679214 -1.122955 2.226358 16 6 0 1.363924 -1.359041 0.145265 17 1 0 1.199606 -2.444878 0.050843 18 6 0 1.379902 1.351282 0.122673 19 1 0 1.227591 2.438132 0.010077 20 6 0 2.311434 0.682262 -0.670206 21 1 0 2.922150 1.228647 -1.403252 22 6 0 2.303955 -0.714296 -0.657536 23 1 0 2.909795 -1.280454 -1.379563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202261 0.8798183 0.6747971 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 470.4750480938 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003029 0.000185 0.002007 Ang= 0.42 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) = -0.504140926332E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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 8 -0.000339439 0.000119641 -0.000000022 2 6 -0.000143327 0.000306651 0.000093516 3 8 -0.000065108 -0.000008797 -0.000040205 4 6 -0.000493922 0.000009360 -0.000002844 5 8 -0.000032521 -0.000016219 0.000002986 6 6 0.000071116 -0.000120047 0.000033018 7 1 0.000048482 -0.000030359 0.000028789 8 6 0.000862577 -0.000277294 -0.000197886 9 1 0.000039126 0.000083410 0.000027218 10 6 -0.000119049 -0.000101701 0.000018116 11 1 -0.000029464 -0.000031062 -0.000021756 12 1 0.000126097 0.000127590 -0.000057154 13 6 0.000269598 -0.000176784 0.000008070 14 1 -0.000137247 0.000144040 -0.000052362 15 1 -0.000038383 0.000012436 0.000004583 16 6 -0.000067373 0.000204846 0.000113879 17 1 0.000052183 -0.000052062 -0.000077461 18 6 -0.000557535 -0.000601265 0.000099466 19 1 0.000343098 0.000528679 0.000154783 20 6 -0.000167643 -0.000313673 -0.000067010 21 1 -0.000001810 -0.000011923 -0.000003773 22 6 0.000372477 0.000203681 -0.000043042 23 1 0.000008067 0.000000853 -0.000020908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862577 RMS 0.000211851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648034 RMS 0.000118335 Search for a saddle point. Step number 38 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 12 16 17 18 19 20 22 24 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.37913 0.00013 0.00488 0.00807 0.00863 Eigenvalues --- 0.01184 0.01258 0.01537 0.01746 0.02256 Eigenvalues --- 0.02406 0.02587 0.02800 0.03017 0.03244 Eigenvalues --- 0.03383 0.03531 0.04369 0.04558 0.04645 Eigenvalues --- 0.06002 0.06797 0.06924 0.07540 0.07711 Eigenvalues --- 0.07944 0.08878 0.09474 0.10155 0.10778 Eigenvalues --- 0.10856 0.11114 0.11553 0.15250 0.18913 Eigenvalues --- 0.19907 0.20619 0.21643 0.22723 0.24655 Eigenvalues --- 0.29080 0.29501 0.32479 0.34391 0.37264 Eigenvalues --- 0.38574 0.39795 0.39950 0.40510 0.41228 Eigenvalues --- 0.41847 0.42508 0.43123 0.43977 0.46384 Eigenvalues --- 0.51017 0.58473 0.69379 0.73018 0.80373 Eigenvalues --- 0.92173 1.00756 1.09962 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 R20 1 -0.35612 -0.31999 0.30139 -0.19858 0.18348 R22 D27 D31 R8 R24 1 0.17943 -0.17131 -0.16470 -0.16072 -0.15903 RFO step: Lambda0=5.415258276D-07 Lambda=-1.58523600D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02437690 RMS(Int)= 0.00039031 Iteration 2 RMS(Cart)= 0.00067186 RMS(Int)= 0.00011509 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00011509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66413 -0.00029 0.00000 0.00027 0.00011 2.66424 R2 2.66382 -0.00010 0.00000 -0.00015 -0.00030 2.66352 R3 2.30639 0.00002 0.00000 -0.00011 -0.00011 2.30628 R4 2.81412 -0.00053 0.00000 0.00041 0.00042 2.81453 R5 4.57609 0.00011 0.00000 -0.03585 -0.03585 4.54024 R6 2.30643 -0.00004 0.00000 0.00004 0.00004 2.30647 R7 2.81296 -0.00049 0.00000 0.00141 0.00142 2.81439 R8 4.56498 -0.00006 0.00000 0.03734 0.03734 4.60233 R9 2.06462 -0.00005 0.00000 0.00019 0.00019 2.06481 R10 2.66440 -0.00027 0.00000 -0.00103 -0.00101 2.66339 R11 2.06481 -0.00005 0.00000 -0.00017 -0.00017 2.06464 R12 2.12829 0.00000 0.00000 -0.00026 -0.00026 2.12803 R13 2.12403 -0.00002 0.00000 0.00021 0.00026 2.12429 R14 2.87613 0.00009 0.00000 -0.00046 -0.00026 2.87587 R15 2.81507 -0.00005 0.00000 0.00057 0.00058 2.81565 R16 2.12461 -0.00022 0.00000 0.00035 0.00042 2.12502 R17 2.12817 0.00001 0.00000 0.00029 0.00029 2.12846 R18 2.81494 0.00003 0.00000 -0.00044 -0.00043 2.81451 R19 2.08295 0.00000 0.00000 -0.00003 -0.00003 2.08293 R20 2.63469 -0.00008 0.00000 0.00024 0.00023 2.63492 R21 2.08481 -0.00065 0.00000 0.00181 0.00181 2.08662 R22 2.63479 -0.00007 0.00000 -0.00002 -0.00003 2.63476 R23 2.07773 0.00000 0.00000 0.00015 0.00015 2.07788 R24 2.63926 0.00042 0.00000 -0.00066 -0.00068 2.63858 R25 2.07775 0.00000 0.00000 -0.00010 -0.00010 2.07765 A1 1.88335 0.00004 0.00000 -0.00016 -0.00010 1.88324 A2 2.02582 0.00011 0.00000 -0.00028 -0.00023 2.02559 A3 1.90391 -0.00017 0.00000 -0.00009 -0.00009 1.90382 A4 1.55071 -0.00003 0.00000 -0.03496 -0.03520 1.51551 A5 2.35346 0.00005 0.00000 0.00037 0.00032 2.35378 A6 1.55002 -0.00004 0.00000 0.02685 0.02702 1.57704 A7 1.61050 0.00016 0.00000 -0.00050 -0.00056 1.60993 A8 2.02664 0.00000 0.00000 -0.00060 -0.00048 2.02616 A9 1.90303 0.00001 0.00000 0.00023 0.00020 1.90323 A10 1.53013 -0.00006 0.00000 0.04126 0.04103 1.57115 A11 2.35351 -0.00001 0.00000 0.00037 0.00028 2.35380 A12 1.56576 -0.00009 0.00000 -0.03334 -0.03317 1.53259 A13 1.61049 0.00014 0.00000 0.00157 0.00150 1.61199 A14 2.10202 0.00003 0.00000 -0.00127 -0.00126 2.10076 A15 1.86837 -0.00014 0.00000 -0.00041 -0.00046 1.86791 A16 2.19920 0.00009 0.00000 -0.00033 -0.00026 2.19894 A17 1.86600 0.00026 0.00000 0.00055 0.00050 1.86649 A18 2.10036 -0.00005 0.00000 0.00030 0.00030 2.10066 A19 2.20007 -0.00017 0.00000 0.00154 0.00160 2.20168 A20 1.85462 0.00007 0.00000 -0.00076 -0.00086 1.85376 A21 1.90452 0.00003 0.00000 0.00023 0.00024 1.90476 A22 1.87297 -0.00009 0.00000 0.00180 0.00187 1.87484 A23 1.92219 -0.00012 0.00000 -0.00135 -0.00098 1.92121 A24 1.92374 0.00000 0.00000 -0.00034 -0.00049 1.92325 A25 1.98078 0.00011 0.00000 0.00044 0.00023 1.98101 A26 1.86026 0.00008 0.00000 0.01851 0.01849 1.87874 A27 1.91955 0.00008 0.00000 0.00155 0.00193 1.92147 A28 1.90517 -0.00002 0.00000 -0.00016 -0.00015 1.90501 A29 1.98146 0.00000 0.00000 -0.00084 -0.00106 1.98040 A30 1.85423 0.00000 0.00000 -0.00013 -0.00022 1.85401 A31 1.92531 -0.00010 0.00000 0.00073 0.00058 1.92589 A32 1.87311 0.00003 0.00000 -0.00119 -0.00112 1.87199 A33 1.86818 0.00007 0.00000 -0.01965 -0.01968 1.84850 A34 2.02206 0.00002 0.00000 0.00139 0.00142 2.02348 A35 2.09010 -0.00005 0.00000 -0.00296 -0.00299 2.08711 A36 2.10220 0.00005 0.00000 -0.00018 -0.00019 2.10200 A37 2.02234 -0.00002 0.00000 -0.00077 -0.00074 2.02160 A38 2.08842 -0.00002 0.00000 0.00339 0.00337 2.09179 A39 2.10239 0.00007 0.00000 -0.00146 -0.00147 2.10092 A40 2.10807 0.00001 0.00000 -0.00074 -0.00074 2.10734 A41 2.06130 -0.00006 0.00000 0.00064 0.00062 2.06192 A42 2.10127 0.00004 0.00000 -0.00013 -0.00011 2.10116 A43 2.06150 0.00006 0.00000 -0.00120 -0.00121 2.06029 A44 2.10774 -0.00003 0.00000 0.00078 0.00078 2.10853 A45 2.10132 -0.00002 0.00000 0.00057 0.00058 2.10191 D1 3.12503 -0.00002 0.00000 0.00245 0.00252 3.12754 D2 -0.01446 0.00007 0.00000 0.00262 0.00264 -0.01183 D3 -1.62033 -0.00008 0.00000 0.01523 0.01538 -1.60495 D4 -3.12379 -0.00001 0.00000 -0.00948 -0.00955 -3.13334 D5 0.01539 -0.00002 0.00000 -0.00846 -0.00848 0.00692 D6 1.61417 0.00011 0.00000 0.00739 0.00725 1.62142 D7 0.00792 -0.00009 0.00000 0.00448 0.00448 0.01240 D8 2.67781 -0.00005 0.00000 0.00937 0.00944 2.68725 D9 -3.13101 0.00002 0.00000 0.00471 0.00463 -3.12638 D10 -0.46112 0.00006 0.00000 0.00959 0.00960 -0.45153 D11 1.57119 -0.00008 0.00000 -0.03271 -0.03298 1.53821 D12 -2.04211 -0.00004 0.00000 -0.02783 -0.02802 -2.07012 D13 1.81980 -0.00002 0.00000 0.04434 0.04474 1.86454 D14 -2.43690 0.00010 0.00000 0.04433 0.04422 -2.39268 D15 -0.08360 0.00015 0.00000 0.04565 0.04583 -0.03777 D16 -2.68600 -0.00001 0.00000 0.01517 0.01509 -2.67091 D17 -0.01045 -0.00004 0.00000 0.01131 0.01132 0.00087 D18 0.45254 -0.00002 0.00000 0.01646 0.01645 0.46900 D19 3.12809 -0.00004 0.00000 0.01260 0.01268 3.14077 D20 2.05573 0.00000 0.00000 -0.02904 -0.02886 2.02687 D21 -1.55190 -0.00002 0.00000 -0.03290 -0.03264 -1.58454 D22 -1.84392 0.00001 0.00000 0.04486 0.04436 -1.79956 D23 2.41198 0.00000 0.00000 0.04493 0.04514 2.45712 D24 0.05795 0.00001 0.00000 0.04620 0.04602 0.10398 D25 0.00150 0.00007 0.00000 -0.00934 -0.00934 -0.00784 D26 -2.63364 -0.00002 0.00000 -0.01412 -0.01420 -2.64783 D27 2.64367 0.00002 0.00000 -0.01381 -0.01374 2.62994 D28 0.00854 -0.00007 0.00000 -0.01859 -0.01859 -0.01006 D29 2.77417 0.00007 0.00000 -0.03380 -0.03379 2.74039 D30 -1.44851 0.00009 0.00000 -0.03468 -0.03451 -1.48302 D31 0.75022 0.00014 0.00000 -0.03533 -0.03527 0.71494 D32 2.03800 0.00003 0.00000 -0.03973 -0.03962 1.99838 D33 0.01012 0.00000 0.00000 -0.04036 -0.04036 -0.03024 D34 -2.07856 -0.00003 0.00000 -0.03819 -0.03815 -2.11671 D35 0.00853 -0.00001 0.00000 -0.03818 -0.03817 -0.02964 D36 -2.01936 -0.00004 0.00000 -0.03881 -0.03891 -2.05827 D37 2.17515 -0.00007 0.00000 -0.03664 -0.03670 2.13845 D38 -2.15757 0.00001 0.00000 -0.03701 -0.03693 -2.19451 D39 2.09773 -0.00003 0.00000 -0.03764 -0.03767 2.06005 D40 0.00905 -0.00006 0.00000 -0.03547 -0.03547 -0.02641 D41 -1.22558 0.00002 0.00000 0.02493 0.02493 -1.20065 D42 1.52480 0.00011 0.00000 0.02764 0.02764 1.55245 D43 0.78684 0.00006 0.00000 0.02484 0.02470 0.81154 D44 -2.74596 0.00014 0.00000 0.02756 0.02741 -2.71855 D45 2.95210 -0.00002 0.00000 0.02313 0.02320 2.97529 D46 -0.58071 0.00006 0.00000 0.02584 0.02591 -0.55480 D47 1.46578 0.00001 0.00000 -0.03447 -0.03462 1.43117 D48 -2.75774 0.00003 0.00000 -0.03392 -0.03391 -2.79166 D49 -0.73304 0.00002 0.00000 -0.03503 -0.03506 -0.76811 D50 -2.96244 0.00005 0.00000 0.02275 0.02268 -2.93976 D51 0.56721 -0.00002 0.00000 0.02746 0.02740 0.59461 D52 -0.79895 0.00008 0.00000 0.02473 0.02488 -0.77407 D53 2.73071 0.00001 0.00000 0.02945 0.02960 2.76031 D54 1.21391 0.00005 0.00000 0.02430 0.02430 1.23821 D55 -1.53962 -0.00002 0.00000 0.02901 0.02902 -1.51060 D56 -0.59891 0.00008 0.00000 -0.00452 -0.00445 -0.60336 D57 2.71202 0.00004 0.00000 -0.00557 -0.00554 2.70648 D58 2.94873 0.00001 0.00000 0.00010 0.00017 2.94890 D59 -0.02353 -0.00002 0.00000 -0.00094 -0.00092 -0.02445 D60 -2.70979 -0.00005 0.00000 -0.00437 -0.00439 -2.71418 D61 0.60067 -0.00004 0.00000 -0.00284 -0.00290 0.59777 D62 0.02245 0.00001 0.00000 -0.00130 -0.00132 0.02113 D63 -2.95028 0.00002 0.00000 0.00023 0.00017 -2.95011 D64 0.00201 -0.00004 0.00000 -0.00758 -0.00758 -0.00557 D65 2.97491 -0.00001 0.00000 -0.00651 -0.00647 2.96844 D66 -2.97140 -0.00003 0.00000 -0.00599 -0.00603 -2.97744 D67 0.00150 0.00000 0.00000 -0.00493 -0.00492 -0.00342 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.079394 0.001800 NO RMS Displacement 0.024378 0.001200 NO Predicted change in Energy=-7.934589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.873769 0.660126 -3.486186 2 6 0 -10.199586 0.206666 -3.641978 3 8 0 -10.352610 -1.003860 -3.667794 4 6 0 -8.893680 2.069408 -3.497914 5 8 0 -7.811952 2.622510 -3.381124 6 6 0 -10.299310 2.534296 -3.659546 7 1 0 -10.511470 3.502092 -4.120240 8 6 0 -11.107866 1.382820 -3.741799 9 1 0 -12.061205 1.301107 -4.269205 10 6 0 -10.976550 1.055353 -0.930999 11 1 0 -11.376130 0.799243 0.090203 12 1 0 -10.333763 0.187591 -1.243213 13 6 0 -10.135867 2.320274 -0.834912 14 1 0 -9.060604 2.088139 -1.068267 15 1 0 -10.153530 2.695879 0.226802 16 6 0 -10.627048 3.426283 -1.703084 17 1 0 -9.947064 4.285898 -1.819738 18 6 0 -12.144370 1.186180 -1.847031 19 1 0 -12.685107 0.250542 -2.073799 20 6 0 -12.778291 2.419556 -1.991514 21 1 0 -13.828168 2.477647 -2.313116 22 6 0 -11.996305 3.574156 -1.920908 23 1 0 -12.421478 4.551938 -2.189143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409854 0.000000 3 O 2.233562 1.220432 0.000000 4 C 1.409472 2.279463 3.406216 0.000000 5 O 2.233707 3.406633 4.437081 1.220532 0.000000 6 C 2.361087 2.329832 3.538567 1.489309 2.504446 7 H 3.340788 3.344524 4.531396 2.248804 2.933830 8 C 2.361951 1.489387 2.504422 2.330987 3.539770 9 H 3.344207 2.248742 2.931530 3.349386 4.537725 10 C 3.332697 2.945055 3.481337 3.457702 4.298113 11 H 4.367118 3.957851 4.292006 4.544278 5.298847 12 H 2.717682 2.402590 2.701574 3.270894 4.105974 13 C 3.373164 3.514402 4.372878 2.949159 3.460509 14 H 2.814332 3.385442 4.241141 2.435447 2.682162 15 H 4.423614 4.600627 5.375461 3.981607 4.301802 16 C 3.728949 3.782588 4.854026 2.840262 3.374409 17 H 4.132219 4.474871 5.617947 2.972999 3.124658 18 C 3.695996 2.821962 3.364797 3.751331 4.815219 19 H 4.085204 2.939205 3.091099 4.439741 5.575211 20 C 4.535960 3.777650 4.518144 4.181154 5.161079 21 H 5.406065 4.482169 5.102504 5.091127 6.111995 22 C 4.548835 4.186917 5.168324 3.791767 4.532844 23 H 5.423538 5.092045 6.110116 4.507903 5.137240 6 7 8 9 10 6 C 0.000000 7 H 1.092648 0.000000 8 C 1.409406 2.233881 0.000000 9 H 2.235333 2.695960 1.092561 0.000000 10 C 3.176617 4.046491 2.832856 3.518593 0.000000 11 H 4.269727 5.077486 3.885456 4.441356 1.126104 12 H 3.368513 4.392583 2.875889 3.657951 1.124128 13 C 2.837442 3.511574 3.205244 4.066939 1.521843 14 H 2.906575 3.663171 3.440426 4.457470 2.180903 15 H 3.892437 4.435638 4.287736 5.079242 2.170067 16 C 2.175040 2.421106 2.926309 3.627417 2.517851 17 H 2.564583 2.495039 3.670102 4.402098 3.505157 18 C 2.916655 3.632807 2.168675 2.426325 1.489978 19 H 3.663626 4.414205 2.559681 2.512519 2.207461 20 C 2.990125 3.292695 2.632231 2.636858 2.496400 21 H 3.777423 3.913524 3.261874 2.886640 3.473456 22 C 2.642719 2.654617 2.984447 3.268863 2.892091 23 H 3.276670 2.911948 3.765585 3.876127 3.987086 11 12 13 14 15 11 H 0.000000 12 H 1.799625 0.000000 13 C 2.169706 2.180415 0.000000 14 H 2.892225 2.294259 1.124514 0.000000 15 H 2.260671 2.912892 1.126334 1.800288 0.000000 16 C 3.267772 3.284299 1.489374 2.155775 2.117113 17 H 4.224555 4.156687 2.206628 2.486094 2.599830 18 C 2.119620 2.154084 2.518856 3.305997 3.247063 19 H 2.587934 2.494526 3.509595 4.186273 4.204916 20 C 2.987476 3.393721 2.886172 3.844921 3.447702 21 H 3.821710 4.312762 3.980319 4.942776 4.472334 22 C 3.482718 3.833033 2.492556 3.399056 2.963081 23 H 4.513412 4.929591 3.469623 4.315338 3.798070 16 17 18 19 20 16 C 0.000000 17 H 1.102237 0.000000 18 C 2.709436 3.799625 0.000000 19 H 3.802416 4.883189 1.104192 0.000000 20 C 2.392601 3.395378 1.394255 2.172574 0.000000 21 H 3.393997 4.310008 2.172624 2.514728 1.099565 22 C 1.394338 2.171682 2.393701 3.397680 1.396276 23 H 2.173323 2.515942 3.394430 4.311011 2.171043 21 22 23 21 H 0.000000 22 C 2.170687 0.000000 23 H 2.509349 1.099446 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 8 0 -2.082163 -0.023573 0.269293 2 6 0 -1.443026 1.128056 -0.233641 3 8 0 -1.919375 2.198255 0.108735 4 6 0 -1.409986 -1.151145 -0.243903 5 8 0 -1.850591 -2.238266 0.093342 6 6 0 -0.284723 -0.695297 -1.106472 7 1 0 0.077367 -1.326657 -1.921430 8 6 0 -0.300633 0.713972 -1.094889 9 1 0 0.054303 1.369065 -1.893990 10 6 0 0.939877 0.735214 1.451826 11 1 0 1.641483 1.115518 2.246326 12 1 0 -0.087893 1.079616 1.749717 13 6 0 0.993923 -0.785431 1.424934 14 1 0 0.002415 -1.212841 1.739205 15 1 0 1.745320 -1.141921 2.184503 16 6 0 1.402367 -1.341178 0.104876 17 1 0 1.266135 -2.427353 -0.023927 18 6 0 1.340652 1.366926 0.163279 19 1 0 1.161066 2.453516 0.083836 20 6 0 2.292827 0.748710 -0.646116 21 1 0 2.890688 1.334981 -1.358781 22 6 0 2.322791 -0.646851 -0.679285 23 1 0 2.941718 -1.173100 -1.420077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204625 0.8798151 0.6749055 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 470.4779952364 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.009138 0.000104 -0.009464 Ang= -1.51 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) = -0.503853782595E-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 8 -0.000517646 0.000132952 0.000192185 2 6 -0.000079235 0.000447297 -0.000123047 3 8 -0.000157768 -0.000077516 -0.000051628 4 6 -0.000762259 0.000247415 -0.000035311 5 8 -0.000086013 0.000033899 -0.000121564 6 6 0.000573264 0.000299290 0.000014879 7 1 0.000009554 -0.000006381 0.000161540 8 6 0.001061302 -0.000898370 -0.000001386 9 1 0.000071424 0.000108908 -0.000022773 10 6 -0.000246787 -0.000125262 -0.000056467 11 1 -0.000124925 0.000051954 -0.000036729 12 1 0.000042842 0.000037781 0.000133565 13 6 0.000575572 -0.000159793 -0.000069396 14 1 -0.000417522 0.000035928 -0.000264694 15 1 0.000011704 0.000008368 -0.000013112 16 6 -0.000112505 0.000472913 0.000158521 17 1 0.000072923 -0.000125934 -0.000048232 18 6 -0.000934051 -0.001184561 0.000115285 19 1 0.000686171 0.000967900 0.000258200 20 6 -0.000466191 -0.000636713 -0.000034556 21 1 -0.000002198 -0.000024897 0.000008979 22 6 0.000786225 0.000398217 -0.000137078 23 1 0.000016120 -0.000003394 -0.000027180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184561 RMS 0.000377590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001209204 RMS 0.000211320 Search for a saddle point. Step number 39 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 17 18 19 24 25 27 28 29 31 32 33 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.37377 0.00145 0.00466 0.00771 0.00948 Eigenvalues --- 0.01154 0.01254 0.01533 0.01702 0.02280 Eigenvalues --- 0.02449 0.02588 0.02800 0.03017 0.03234 Eigenvalues --- 0.03390 0.03512 0.04366 0.04547 0.04669 Eigenvalues --- 0.05998 0.06807 0.06997 0.07545 0.07713 Eigenvalues --- 0.07957 0.08902 0.09476 0.10161 0.10783 Eigenvalues --- 0.10851 0.11129 0.11527 0.15280 0.18892 Eigenvalues --- 0.19915 0.20607 0.21659 0.22763 0.24668 Eigenvalues --- 0.29085 0.29492 0.32739 0.34387 0.37317 Eigenvalues --- 0.38554 0.39800 0.39955 0.40520 0.41240 Eigenvalues --- 0.41865 0.42500 0.43134 0.44037 0.46394 Eigenvalues --- 0.51152 0.58491 0.69389 0.72995 0.80779 Eigenvalues --- 0.92394 1.00759 1.09963 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 R20 1 -0.34997 -0.31785 0.29950 -0.20562 0.18432 R22 D27 D31 R24 D26 1 0.17977 -0.16977 -0.16792 -0.15994 0.14744 RFO step: Lambda0=2.812319167D-07 Lambda=-6.88865457D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01691949 RMS(Int)= 0.00019433 Iteration 2 RMS(Cart)= 0.00031709 RMS(Int)= 0.00006109 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66424 -0.00040 0.00000 -0.00059 -0.00067 2.66356 R2 2.66352 0.00005 0.00000 0.00042 0.00032 2.66384 R3 2.30628 0.00010 0.00000 0.00023 0.00023 2.30651 R4 2.81453 -0.00084 0.00000 -0.00266 -0.00266 2.81187 R5 4.54024 0.00023 0.00000 0.02993 0.02992 4.57016 R6 2.30647 -0.00007 0.00000 0.00000 0.00000 2.30647 R7 2.81439 -0.00088 0.00000 -0.00236 -0.00235 2.81203 R8 4.60233 -0.00024 0.00000 -0.03208 -0.03208 4.57025 R9 2.06481 -0.00008 0.00000 -0.00013 -0.00013 2.06467 R10 2.66339 0.00012 0.00000 0.00172 0.00173 2.66512 R11 2.06464 -0.00006 0.00000 0.00001 0.00001 2.06465 R12 2.12803 0.00000 0.00000 0.00024 0.00024 2.12827 R13 2.12429 -0.00001 0.00000 -0.00020 -0.00016 2.12413 R14 2.87587 0.00025 0.00000 -0.00014 -0.00003 2.87584 R15 2.81565 -0.00015 0.00000 -0.00056 -0.00056 2.81509 R16 2.12502 -0.00044 0.00000 -0.00099 -0.00097 2.12406 R17 2.12846 -0.00001 0.00000 -0.00024 -0.00024 2.12823 R18 2.81451 0.00002 0.00000 0.00070 0.00070 2.81521 R19 2.08293 -0.00005 0.00000 -0.00005 -0.00005 2.08288 R20 2.63492 -0.00015 0.00000 0.00010 0.00009 2.63501 R21 2.08662 -0.00121 0.00000 -0.00443 -0.00443 2.08219 R22 2.63476 -0.00008 0.00000 0.00029 0.00028 2.63504 R23 2.07788 0.00000 0.00000 -0.00014 -0.00014 2.07774 R24 2.63858 0.00091 0.00000 0.00102 0.00101 2.63959 R25 2.07765 0.00000 0.00000 0.00007 0.00007 2.07773 A1 1.88324 0.00013 0.00000 0.00036 0.00039 1.88363 A2 2.02559 0.00027 0.00000 0.00101 0.00102 2.02661 A3 1.90382 -0.00032 0.00000 -0.00069 -0.00068 1.90313 A4 1.51551 0.00008 0.00000 0.02237 0.02225 1.53776 A5 2.35378 0.00005 0.00000 -0.00033 -0.00034 2.35344 A6 1.57704 -0.00002 0.00000 -0.01799 -0.01791 1.55913 A7 1.60993 0.00002 0.00000 0.00126 0.00123 1.61116 A8 2.02616 0.00002 0.00000 -0.00001 0.00005 2.02620 A9 1.90323 0.00007 0.00000 0.00023 0.00021 1.90344 A10 1.57115 -0.00014 0.00000 -0.02902 -0.02914 1.54202 A11 2.35380 -0.00009 0.00000 -0.00022 -0.00026 2.35354 A12 1.53259 0.00004 0.00000 0.02289 0.02297 1.55556 A13 1.61199 0.00001 0.00000 -0.00099 -0.00102 1.61097 A14 2.10076 0.00014 0.00000 0.00095 0.00096 2.10172 A15 1.86791 -0.00034 0.00000 -0.00103 -0.00106 1.86685 A16 2.19894 0.00017 0.00000 -0.00017 -0.00013 2.19881 A17 1.86649 0.00046 0.00000 0.00113 0.00110 1.86759 A18 2.10066 -0.00010 0.00000 0.00114 0.00115 2.10181 A19 2.20168 -0.00031 0.00000 -0.00346 -0.00342 2.19826 A20 1.85376 0.00014 0.00000 0.00090 0.00084 1.85460 A21 1.90476 0.00004 0.00000 0.00031 0.00031 1.90507 A22 1.87484 -0.00018 0.00000 -0.00223 -0.00219 1.87265 A23 1.92121 -0.00023 0.00000 -0.00130 -0.00109 1.92012 A24 1.92325 0.00000 0.00000 0.00160 0.00151 1.92476 A25 1.98101 0.00024 0.00000 0.00072 0.00061 1.98162 A26 1.87874 -0.00008 0.00000 -0.01493 -0.01492 1.86382 A27 1.92147 0.00019 0.00000 -0.00059 -0.00038 1.92109 A28 1.90501 -0.00008 0.00000 -0.00009 -0.00009 1.90492 A29 1.98040 0.00003 0.00000 0.00102 0.00092 1.98132 A30 1.85401 0.00001 0.00000 0.00058 0.00053 1.85455 A31 1.92589 -0.00022 0.00000 -0.00195 -0.00204 1.92385 A32 1.87199 0.00008 0.00000 0.00107 0.00111 1.87310 A33 1.84850 -0.00002 0.00000 0.01475 0.01473 1.86323 A34 2.02348 0.00001 0.00000 -0.00163 -0.00161 2.02187 A35 2.08711 -0.00013 0.00000 0.00181 0.00180 2.08890 A36 2.10200 0.00015 0.00000 0.00106 0.00106 2.10306 A37 2.02160 -0.00005 0.00000 0.00037 0.00039 2.02198 A38 2.09179 -0.00009 0.00000 -0.00273 -0.00273 2.08906 A39 2.10092 0.00018 0.00000 0.00214 0.00213 2.10305 A40 2.10734 0.00003 0.00000 0.00035 0.00035 2.10768 A41 2.06192 -0.00012 0.00000 -0.00032 -0.00033 2.06160 A42 2.10116 0.00009 0.00000 0.00004 0.00004 2.10120 A43 2.06029 0.00015 0.00000 0.00134 0.00133 2.06163 A44 2.10853 -0.00008 0.00000 -0.00073 -0.00073 2.10780 A45 2.10191 -0.00006 0.00000 -0.00078 -0.00077 2.10113 D1 3.12754 -0.00007 0.00000 -0.00316 -0.00312 3.12442 D2 -0.01183 -0.00001 0.00000 -0.00325 -0.00324 -0.01507 D3 -1.60495 -0.00007 0.00000 -0.01233 -0.01223 -1.61718 D4 -3.13334 0.00004 0.00000 0.00823 0.00820 -3.12514 D5 0.00692 0.00010 0.00000 0.00803 0.00803 0.01495 D6 1.62142 0.00006 0.00000 -0.00304 -0.00310 1.61832 D7 0.01240 -0.00007 0.00000 -0.00300 -0.00300 0.00940 D8 2.68725 -0.00006 0.00000 -0.00627 -0.00623 2.68102 D9 -3.12638 0.00000 0.00000 -0.00311 -0.00315 -3.12953 D10 -0.45153 0.00002 0.00000 -0.00638 -0.00638 -0.45791 D11 1.53821 0.00001 0.00000 0.02109 0.02095 1.55916 D12 -2.07012 0.00002 0.00000 0.01782 0.01772 -2.05240 D13 1.86454 -0.00013 0.00000 -0.03001 -0.02980 1.83474 D14 -2.39268 0.00013 0.00000 -0.02840 -0.02842 -2.42110 D15 -0.03777 0.00018 0.00000 -0.02977 -0.02967 -0.06745 D16 -2.67091 -0.00012 0.00000 -0.00938 -0.00942 -2.68033 D17 0.00087 -0.00014 0.00000 -0.00995 -0.00994 -0.00907 D18 0.46900 -0.00005 0.00000 -0.00962 -0.00963 0.45937 D19 3.14077 -0.00007 0.00000 -0.01019 -0.01015 3.13062 D20 2.02687 0.00002 0.00000 0.02168 0.02178 2.04865 D21 -1.58454 0.00000 0.00000 0.02112 0.02125 -1.56328 D22 -1.79956 -0.00004 0.00000 -0.02959 -0.02984 -1.82940 D23 2.45712 -0.00006 0.00000 -0.03039 -0.03029 2.42684 D24 0.10398 0.00002 0.00000 -0.03064 -0.03074 0.07324 D25 -0.00784 0.00013 0.00000 0.00764 0.00765 -0.00019 D26 -2.64783 0.00002 0.00000 0.00945 0.00941 -2.63842 D27 2.62994 0.00008 0.00000 0.00740 0.00744 2.63738 D28 -0.01006 -0.00004 0.00000 0.00921 0.00921 -0.00085 D29 2.74039 0.00015 0.00000 0.02314 0.02314 2.76353 D30 -1.48302 0.00015 0.00000 0.02334 0.02342 -1.45961 D31 0.71494 0.00029 0.00000 0.02447 0.02449 0.73943 D32 1.99838 0.00012 0.00000 0.02935 0.02941 2.02779 D33 -0.03024 0.00005 0.00000 0.02903 0.02904 -0.00121 D34 -2.11671 -0.00001 0.00000 0.02708 0.02710 -2.08960 D35 -0.02964 0.00006 0.00000 0.02882 0.02883 -0.00081 D36 -2.05827 0.00000 0.00000 0.02851 0.02846 -2.02981 D37 2.13845 -0.00006 0.00000 0.02655 0.02653 2.16498 D38 -2.19451 0.00007 0.00000 0.02720 0.02725 -2.16726 D39 2.06005 0.00000 0.00000 0.02689 0.02687 2.08693 D40 -0.02641 -0.00006 0.00000 0.02493 0.02494 -0.00147 D41 -1.20065 0.00000 0.00000 -0.01827 -0.01827 -1.21892 D42 1.55245 0.00014 0.00000 -0.01834 -0.01834 1.53411 D43 0.81154 0.00006 0.00000 -0.01761 -0.01771 0.79383 D44 -2.71855 0.00020 0.00000 -0.01768 -0.01777 -2.73632 D45 2.97529 -0.00007 0.00000 -0.01757 -0.01753 2.95776 D46 -0.55480 0.00007 0.00000 -0.01764 -0.01759 -0.57239 D47 1.43117 0.00019 0.00000 0.02469 0.02463 1.45580 D48 -2.79166 0.00019 0.00000 0.02461 0.02462 -2.76703 D49 -0.76811 0.00017 0.00000 0.02521 0.02520 -0.74291 D50 -2.93976 0.00004 0.00000 -0.01658 -0.01662 -2.95638 D51 0.59461 -0.00009 0.00000 -0.02010 -0.02013 0.57448 D52 -0.77407 0.00013 0.00000 -0.01811 -0.01803 -0.79210 D53 2.76031 0.00001 0.00000 -0.02163 -0.02154 2.73877 D54 1.23821 0.00007 0.00000 -0.01784 -0.01784 1.22037 D55 -1.51060 -0.00005 0.00000 -0.02135 -0.02135 -1.53195 D56 -0.60336 0.00017 0.00000 0.00413 0.00418 -0.59918 D57 2.70648 0.00008 0.00000 0.00538 0.00539 2.71187 D58 2.94890 0.00008 0.00000 0.00106 0.00110 2.95000 D59 -0.02445 -0.00002 0.00000 0.00230 0.00231 -0.02214 D60 -2.71418 -0.00007 0.00000 0.00193 0.00192 -2.71227 D61 0.59777 -0.00006 0.00000 0.00152 0.00148 0.59925 D62 0.02113 0.00002 0.00000 0.00140 0.00139 0.02251 D63 -2.95011 0.00003 0.00000 0.00099 0.00095 -2.94916 D64 -0.00557 -0.00009 0.00000 0.00498 0.00498 -0.00059 D65 2.96844 0.00000 0.00000 0.00375 0.00378 2.97222 D66 -2.97744 -0.00007 0.00000 0.00455 0.00452 -2.97292 D67 -0.00342 0.00002 0.00000 0.00331 0.00331 -0.00011 Item Value Threshold Converged? Maximum Force 0.001209 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.055341 0.001800 NO RMS Displacement 0.016900 0.001200 NO Predicted change in Energy=-3.524730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.863361 0.678985 -3.480764 2 6 0 -10.184813 0.212251 -3.631119 3 8 0 -10.327866 -0.999770 -3.648157 4 6 0 -8.895351 2.088028 -3.506652 5 8 0 -7.817410 2.651421 -3.405026 6 6 0 -10.304938 2.539318 -3.660722 7 1 0 -10.529669 3.504274 -4.121249 8 6 0 -11.102493 1.378708 -3.737533 9 1 0 -12.053577 1.287907 -4.267530 10 6 0 -10.991890 1.051558 -0.924302 11 1 0 -11.402190 0.816935 0.097951 12 1 0 -10.359284 0.170525 -1.219359 13 6 0 -10.133043 2.305174 -0.841938 14 1 0 -9.065808 2.058854 -1.094370 15 1 0 -10.127419 2.679895 0.220087 16 6 0 -10.622130 3.418529 -1.702507 17 1 0 -9.937582 4.275002 -1.815274 18 6 0 -12.153243 1.185651 -1.847578 19 1 0 -12.694936 0.253912 -2.076711 20 6 0 -12.779597 2.422763 -1.994544 21 1 0 -13.827753 2.487234 -2.320262 22 6 0 -11.990723 3.573076 -1.920173 23 1 0 -12.410648 4.553614 -2.186773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409497 0.000000 3 O 2.234058 1.220553 0.000000 4 C 1.409643 2.279636 3.406848 0.000000 5 O 2.233887 3.406650 4.437645 1.220531 0.000000 6 C 2.360375 2.330354 3.539185 1.488065 2.503147 7 H 3.342015 3.346128 4.533316 2.248217 2.932010 8 C 2.359927 1.487979 2.503036 2.329789 3.538662 9 H 3.341746 2.248185 2.931752 3.345672 4.533012 10 C 3.347378 2.946636 3.473939 3.484003 4.334845 11 H 4.389975 3.969082 4.299757 4.570895 5.337306 12 H 2.758671 2.418422 2.696226 3.324398 4.170505 13 C 3.349624 3.487482 4.339985 2.946139 3.471522 14 H 2.764036 3.331247 4.179688 2.418473 2.692353 15 H 4.392924 4.574314 5.342604 3.969494 4.298650 16 C 3.709523 3.767096 4.836684 2.829653 3.369492 17 H 4.105989 4.456945 5.597767 2.954634 3.107806 18 C 3.707740 2.829001 3.368998 3.765724 4.834623 19 H 4.102807 2.952735 3.105508 4.454836 5.594885 20 C 4.537237 3.781223 4.523179 4.181613 5.163821 21 H 5.409410 4.490536 5.115829 5.088760 6.109656 22 C 4.537796 4.181363 5.163520 3.782011 4.524464 23 H 5.410213 5.088016 6.108493 4.492049 5.118624 6 7 8 9 10 6 C 0.000000 7 H 1.092579 0.000000 8 C 1.410323 2.234592 0.000000 9 H 2.234275 2.693692 1.092567 0.000000 10 C 3.189566 4.055852 2.834347 3.515709 0.000000 11 H 4.277638 5.077867 3.887974 4.438867 1.126230 12 H 3.402115 4.423108 2.890201 3.662037 1.124041 13 C 2.833710 3.514119 3.191025 4.056841 1.521826 14 H 2.890061 3.659798 3.405436 4.426066 2.180220 15 H 3.887410 4.437184 4.278623 5.078033 2.169890 16 C 2.169845 2.422027 2.921121 3.628765 2.518904 17 H 2.559927 2.502421 3.666145 4.406101 3.506564 18 C 2.921668 3.630646 2.171008 2.424162 1.489684 19 H 3.666642 4.408330 2.561127 2.506028 2.205595 20 C 2.985577 3.279439 2.634528 2.642247 2.494297 21 H 3.769585 3.892979 3.265659 2.894467 3.471597 22 C 2.634395 2.642754 2.984460 3.276589 2.889200 23 H 3.265566 2.895063 3.767778 3.888687 3.983855 11 12 13 14 15 11 H 0.000000 12 H 1.800224 0.000000 13 C 2.170018 2.179531 0.000000 14 H 2.902183 2.292267 1.124004 0.000000 15 H 2.260659 2.902190 1.126208 1.800140 0.000000 16 C 3.258594 3.294245 1.489747 2.154224 2.118180 17 H 4.214704 4.168894 2.205858 2.488173 2.592893 18 C 2.117808 2.154862 2.519098 3.295764 3.257602 19 H 2.591783 2.489433 3.506513 4.170537 4.213409 20 C 2.975646 3.395792 2.889044 3.838616 3.464788 21 H 3.810644 4.313863 3.983651 4.935832 4.492546 22 C 3.466339 3.837980 2.494222 3.395577 2.974960 23 H 4.494410 4.935124 3.471534 4.313365 3.810109 16 17 18 19 20 16 C 0.000000 17 H 1.102210 0.000000 18 C 2.711291 3.801880 0.000000 19 H 3.801494 4.882675 1.101848 0.000000 20 C 2.394056 3.397054 1.394405 2.172057 0.000000 21 H 3.394842 4.310981 2.172909 2.516013 1.099491 22 C 1.394385 2.172347 2.394052 3.396656 1.396809 23 H 2.172954 2.516285 3.394773 4.310495 2.171083 21 22 23 21 H 0.000000 22 C 2.171130 0.000000 23 H 2.509169 1.099485 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 8 0 -2.078334 -0.000950 0.272976 2 6 0 -1.426315 1.139382 -0.238098 3 8 0 -1.887358 2.218109 0.098853 4 6 0 -1.424700 -1.140253 -0.238731 5 8 0 -1.884136 -2.219535 0.098562 6 6 0 -0.291749 -0.704816 -1.099633 7 1 0 0.066841 -1.346080 -1.908288 8 6 0 -0.292843 0.705507 -1.098956 9 1 0 0.065573 1.347611 -1.907004 10 6 0 0.965606 0.758724 1.440139 11 1 0 1.692100 1.128349 2.217299 12 1 0 -0.045699 1.141151 1.747515 13 6 0 0.968343 -0.763099 1.437824 14 1 0 -0.040937 -1.151109 1.744724 15 1 0 1.697126 -1.132301 2.213007 16 6 0 1.372370 -1.354929 0.131744 17 1 0 1.214958 -2.440805 0.027046 18 6 0 1.369343 1.356357 0.136686 19 1 0 1.209437 2.441859 0.035771 20 6 0 2.305366 0.701613 -0.663025 21 1 0 2.912202 1.259862 -1.390340 22 6 0 2.306668 -0.695192 -0.665843 23 1 0 2.914484 -1.249301 -1.395494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199966 0.8807229 0.6753357 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 470.5458697893 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.006352 -0.000132 0.007049 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504188556180E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-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 8 0.000128826 -0.000026081 0.000047769 2 6 -0.000054139 -0.000049470 0.000017216 3 8 0.000037614 0.000015512 -0.000003204 4 6 0.000101169 0.000020903 0.000111548 5 8 0.000030823 0.000005890 -0.000042174 6 6 -0.000162167 -0.000206459 -0.000054614 7 1 0.000008798 -0.000014516 -0.000044196 8 6 -0.000084756 0.000257492 -0.000016454 9 1 -0.000011963 -0.000028923 0.000013103 10 6 0.000013366 -0.000169329 0.000102125 11 1 0.000003880 0.000005106 0.000002726 12 1 -0.000041148 -0.000000833 -0.000080694 13 6 0.000093068 0.000161995 0.000057908 14 1 -0.000008098 -0.000068104 -0.000049585 15 1 -0.000009309 0.000025696 -0.000004966 16 6 -0.000045600 -0.000029999 0.000047834 17 1 -0.000001423 0.000030104 -0.000026531 18 6 0.000130753 0.000291611 -0.000003073 19 1 -0.000128500 -0.000209739 -0.000092462 20 6 0.000052223 -0.000007850 -0.000047641 21 1 -0.000008708 0.000003455 0.000027545 22 6 -0.000042285 -0.000016163 0.000013892 23 1 -0.000002423 0.000009702 0.000023926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291611 RMS 0.000083619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259759 RMS 0.000047575 Search for a saddle point. Step number 40 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 12 16 17 18 19 20 22 24 25 27 28 29 31 32 33 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.37420 0.00116 0.00475 0.00802 0.00869 Eigenvalues --- 0.01117 0.01255 0.01552 0.01694 0.02249 Eigenvalues --- 0.02437 0.02580 0.02799 0.03028 0.03215 Eigenvalues --- 0.03378 0.03480 0.04369 0.04502 0.04617 Eigenvalues --- 0.06000 0.06818 0.07044 0.07565 0.07720 Eigenvalues --- 0.07959 0.08912 0.09473 0.10156 0.10786 Eigenvalues --- 0.10896 0.11166 0.11558 0.15271 0.18915 Eigenvalues --- 0.19913 0.20717 0.21717 0.22811 0.24654 Eigenvalues --- 0.29093 0.29542 0.32958 0.34416 0.37349 Eigenvalues --- 0.38563 0.39803 0.39953 0.40513 0.41246 Eigenvalues --- 0.41879 0.42501 0.43134 0.44019 0.46396 Eigenvalues --- 0.51315 0.58513 0.69419 0.73006 0.81226 Eigenvalues --- 0.92638 1.00767 1.09967 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 R20 1 -0.35056 -0.32136 0.29921 -0.18813 0.18583 R22 D31 D27 R24 R8 1 0.18187 -0.17237 -0.17152 -0.16190 -0.14861 RFO step: Lambda0=6.311958184D-08 Lambda=-2.48690169D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237871 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66356 0.00011 0.00000 0.00038 0.00038 2.66394 R2 2.66384 0.00000 0.00000 -0.00002 -0.00002 2.66382 R3 2.30651 -0.00002 0.00000 -0.00005 -0.00005 2.30646 R4 2.81187 0.00011 0.00000 0.00065 0.00065 2.81253 R5 4.57016 -0.00006 0.00000 -0.00045 -0.00045 4.56970 R6 2.30647 0.00003 0.00000 0.00002 0.00002 2.30649 R7 2.81203 0.00013 0.00000 0.00041 0.00041 2.81244 R8 4.57025 0.00003 0.00000 -0.00564 -0.00564 4.56461 R9 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R10 2.66512 -0.00015 0.00000 -0.00087 -0.00087 2.66425 R11 2.06465 0.00001 0.00000 0.00005 0.00005 2.06470 R12 2.12827 0.00000 0.00000 -0.00004 -0.00004 2.12823 R13 2.12413 -0.00002 0.00000 -0.00004 -0.00003 2.12410 R14 2.87584 0.00012 0.00000 0.00032 0.00032 2.87616 R15 2.81509 0.00007 0.00000 0.00016 0.00016 2.81525 R16 2.12406 0.00003 0.00000 0.00008 0.00008 2.12414 R17 2.12823 0.00000 0.00000 -0.00005 -0.00005 2.12818 R18 2.81521 0.00001 0.00000 -0.00003 -0.00003 2.81519 R19 2.08288 0.00003 0.00000 0.00011 0.00011 2.08298 R20 2.63501 -0.00001 0.00000 -0.00010 -0.00010 2.63491 R21 2.08219 0.00026 0.00000 0.00097 0.00097 2.08316 R22 2.63504 -0.00002 0.00000 -0.00009 -0.00009 2.63496 R23 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 R24 2.63959 -0.00005 0.00000 -0.00014 -0.00014 2.63944 R25 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 A1 1.88363 -0.00005 0.00000 -0.00019 -0.00019 1.88344 A2 2.02661 -0.00005 0.00000 -0.00033 -0.00033 2.02628 A3 1.90313 0.00005 0.00000 0.00014 0.00014 1.90327 A4 1.53776 -0.00004 0.00000 0.00273 0.00273 1.54049 A5 2.35344 0.00000 0.00000 0.00019 0.00019 2.35363 A6 1.55913 -0.00003 0.00000 -0.00226 -0.00226 1.55687 A7 1.61116 0.00006 0.00000 0.00037 0.00037 1.61153 A8 2.02620 0.00000 0.00000 0.00007 0.00007 2.02627 A9 1.90344 -0.00003 0.00000 -0.00016 -0.00016 1.90328 A10 1.54202 -0.00001 0.00000 -0.00417 -0.00417 1.53785 A11 2.35354 0.00004 0.00000 0.00009 0.00009 2.35363 A12 1.55556 -0.00001 0.00000 0.00337 0.00337 1.55893 A13 1.61097 0.00007 0.00000 0.00047 0.00047 1.61145 A14 2.10172 -0.00005 0.00000 -0.00020 -0.00020 2.10152 A15 1.86685 0.00010 0.00000 0.00052 0.00052 1.86737 A16 2.19881 -0.00005 0.00000 -0.00001 -0.00001 2.19880 A17 1.86759 -0.00006 0.00000 -0.00031 -0.00031 1.86728 A18 2.10181 0.00000 0.00000 -0.00080 -0.00080 2.10101 A19 2.19826 0.00005 0.00000 0.00106 0.00106 2.19932 A20 1.85460 -0.00002 0.00000 0.00025 0.00025 1.85485 A21 1.90507 0.00002 0.00000 -0.00007 -0.00007 1.90500 A22 1.87265 0.00002 0.00000 0.00010 0.00010 1.87276 A23 1.92012 0.00003 0.00000 0.00080 0.00080 1.92091 A24 1.92476 0.00002 0.00000 -0.00065 -0.00065 1.92411 A25 1.98162 -0.00007 0.00000 -0.00041 -0.00041 1.98121 A26 1.86382 0.00013 0.00000 -0.00083 -0.00083 1.86300 A27 1.92109 -0.00006 0.00000 -0.00096 -0.00095 1.92014 A28 1.90492 0.00004 0.00000 0.00026 0.00026 1.90518 A29 1.98132 0.00000 0.00000 -0.00011 -0.00011 1.98121 A30 1.85455 0.00001 0.00000 0.00045 0.00045 1.85500 A31 1.92385 0.00006 0.00000 0.00060 0.00060 1.92445 A32 1.87310 -0.00005 0.00000 -0.00019 -0.00019 1.87291 A33 1.86323 0.00013 0.00000 0.00221 0.00221 1.86544 A34 2.02187 0.00001 0.00000 0.00038 0.00038 2.02225 A35 2.08890 0.00002 0.00000 0.00039 0.00039 2.08930 A36 2.10306 -0.00003 0.00000 -0.00043 -0.00043 2.10263 A37 2.02198 0.00001 0.00000 0.00026 0.00026 2.02224 A38 2.08906 0.00001 0.00000 -0.00022 -0.00022 2.08884 A39 2.10305 -0.00003 0.00000 -0.00035 -0.00035 2.10270 A40 2.10768 -0.00001 0.00000 0.00019 0.00019 2.10788 A41 2.06160 0.00003 0.00000 -0.00013 -0.00013 2.06146 A42 2.10120 -0.00002 0.00000 0.00008 0.00008 2.10128 A43 2.06163 -0.00002 0.00000 -0.00019 -0.00019 2.06144 A44 2.10780 0.00000 0.00000 0.00004 0.00004 2.10784 A45 2.10113 0.00001 0.00000 0.00017 0.00017 2.10131 D1 3.12442 0.00000 0.00000 -0.00081 -0.00081 3.12361 D2 -0.01507 0.00000 0.00000 -0.00064 -0.00064 -0.01571 D3 -1.61718 -0.00005 0.00000 -0.00197 -0.00197 -1.61914 D4 -3.12514 0.00003 0.00000 0.00173 0.00173 -3.12342 D5 0.01495 -0.00003 0.00000 0.00095 0.00095 0.01590 D6 1.61832 0.00004 0.00000 0.00002 0.00002 1.61834 D7 0.00940 0.00002 0.00000 0.00007 0.00007 0.00947 D8 2.68102 0.00001 0.00000 0.00032 0.00032 2.68134 D9 -3.12953 0.00002 0.00000 0.00028 0.00028 -3.12925 D10 -0.45791 0.00001 0.00000 0.00052 0.00052 -0.45738 D11 1.55916 0.00000 0.00000 0.00309 0.00309 1.56225 D12 -2.05240 -0.00001 0.00000 0.00334 0.00334 -2.04906 D13 1.83474 0.00002 0.00000 -0.00451 -0.00450 1.83024 D14 -2.42110 -0.00003 0.00000 -0.00482 -0.00482 -2.42592 D15 -0.06745 -0.00003 0.00000 -0.00472 -0.00472 -0.07217 D16 -2.68033 0.00004 0.00000 -0.00150 -0.00150 -2.68183 D17 -0.00907 0.00004 0.00000 -0.00091 -0.00091 -0.00998 D18 0.45937 -0.00003 0.00000 -0.00249 -0.00249 0.45688 D19 3.13062 -0.00003 0.00000 -0.00189 -0.00189 3.12873 D20 2.04865 0.00003 0.00000 0.00275 0.00275 2.05140 D21 -1.56328 0.00003 0.00000 0.00334 0.00334 -1.55994 D22 -1.82940 -0.00002 0.00000 -0.00462 -0.00463 -1.83402 D23 2.42684 -0.00002 0.00000 -0.00469 -0.00468 2.42215 D24 0.07324 -0.00006 0.00000 -0.00493 -0.00493 0.06831 D25 -0.00019 -0.00003 0.00000 0.00049 0.00049 0.00030 D26 -2.63842 0.00000 0.00000 0.00091 0.00091 -2.63751 D27 2.63738 -0.00003 0.00000 0.00108 0.00108 2.63846 D28 -0.00085 0.00000 0.00000 0.00150 0.00150 0.00065 D29 2.76353 0.00000 0.00000 0.00290 0.00290 2.76642 D30 -1.45961 0.00003 0.00000 0.00337 0.00338 -1.45623 D31 0.73943 -0.00003 0.00000 0.00296 0.00296 0.74239 D32 2.02779 0.00000 0.00000 0.00386 0.00386 2.03165 D33 -0.00121 -0.00001 0.00000 0.00370 0.00370 0.00249 D34 -2.08960 0.00003 0.00000 0.00383 0.00383 -2.08578 D35 -0.00081 0.00000 0.00000 0.00314 0.00314 0.00234 D36 -2.02981 -0.00001 0.00000 0.00299 0.00299 -2.02682 D37 2.16498 0.00003 0.00000 0.00311 0.00311 2.16809 D38 -2.16726 0.00000 0.00000 0.00368 0.00368 -2.16358 D39 2.08693 -0.00001 0.00000 0.00352 0.00352 2.09045 D40 -0.00147 0.00003 0.00000 0.00365 0.00365 0.00218 D41 -1.21892 -0.00001 0.00000 -0.00257 -0.00257 -1.22149 D42 1.53411 -0.00003 0.00000 -0.00347 -0.00347 1.53063 D43 0.79383 -0.00001 0.00000 -0.00255 -0.00255 0.79128 D44 -2.73632 -0.00003 0.00000 -0.00345 -0.00345 -2.73977 D45 2.95776 -0.00001 0.00000 -0.00230 -0.00230 2.95546 D46 -0.57239 -0.00003 0.00000 -0.00320 -0.00320 -0.57559 D47 1.45580 -0.00008 0.00000 0.00287 0.00286 1.45866 D48 -2.76703 -0.00005 0.00000 0.00293 0.00293 -2.76410 D49 -0.74291 -0.00007 0.00000 0.00327 0.00327 -0.73964 D50 -2.95638 0.00000 0.00000 -0.00112 -0.00112 -2.95751 D51 0.57448 0.00001 0.00000 -0.00194 -0.00194 0.57254 D52 -0.79210 -0.00003 0.00000 -0.00200 -0.00200 -0.79409 D53 2.73877 -0.00003 0.00000 -0.00282 -0.00282 2.73595 D54 1.22037 -0.00001 0.00000 -0.00125 -0.00125 1.21912 D55 -1.53195 -0.00001 0.00000 -0.00207 -0.00207 -1.53402 D56 -0.59918 -0.00005 0.00000 -0.00076 -0.00076 -0.59994 D57 2.71187 -0.00002 0.00000 -0.00094 -0.00094 2.71093 D58 2.95000 -0.00005 0.00000 -0.00181 -0.00181 2.94819 D59 -0.02214 -0.00002 0.00000 -0.00200 -0.00200 -0.02413 D60 -2.71227 0.00003 0.00000 0.00154 0.00154 -2.71072 D61 0.59925 0.00002 0.00000 0.00061 0.00061 0.59986 D62 0.02251 0.00002 0.00000 0.00074 0.00074 0.02325 D63 -2.94916 0.00001 0.00000 -0.00019 -0.00020 -2.94935 D64 -0.00059 0.00003 0.00000 0.00136 0.00136 0.00077 D65 2.97222 0.00000 0.00000 0.00153 0.00153 2.97375 D66 -2.97292 0.00001 0.00000 0.00042 0.00042 -2.97250 D67 -0.00011 -0.00001 0.00000 0.00059 0.00059 0.00048 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007441 0.001800 NO RMS Displacement 0.002380 0.001200 NO Predicted change in Energy=-1.212002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.861560 0.680901 -3.478756 2 6 0 -10.182635 0.212467 -3.628998 3 8 0 -10.323938 -0.999750 -3.644719 4 6 0 -8.895253 2.089841 -3.507283 5 8 0 -7.817890 2.654782 -3.408006 6 6 0 -10.305719 2.538985 -3.661656 7 1 0 -10.531678 3.503422 -4.122682 8 6 0 -11.101929 1.377930 -3.737199 9 1 0 -12.052699 1.284375 -4.267332 10 6 0 -10.993516 1.051244 -0.924203 11 1 0 -11.405129 0.819000 0.098042 12 1 0 -10.362983 0.168314 -1.217953 13 6 0 -10.132548 2.303687 -0.843006 14 1 0 -9.066475 2.054916 -1.098125 15 1 0 -10.123964 2.678077 0.219089 16 6 0 -10.622015 3.418151 -1.701899 17 1 0 -9.937238 4.274453 -1.815128 18 6 0 -12.153804 1.186482 -1.848783 19 1 0 -12.696177 0.254876 -2.079312 20 6 0 -12.779774 2.423852 -1.994777 21 1 0 -13.827964 2.489090 -2.320236 22 6 0 -11.990587 3.573742 -1.918614 23 1 0 -12.410249 4.555007 -2.182971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409696 0.000000 3 O 2.233984 1.220526 0.000000 4 C 1.409631 2.279627 3.406700 0.000000 5 O 2.233933 3.406723 4.437558 1.220543 0.000000 6 C 2.360408 2.330001 3.538823 1.488280 2.503406 7 H 3.342238 3.346033 4.533229 2.248292 2.931825 8 C 2.360486 1.488326 2.503435 2.330043 3.538875 9 H 3.342065 2.248021 2.931466 3.346030 4.533218 10 C 3.347855 2.945673 3.472192 3.486214 4.338803 11 H 4.391161 3.969030 4.299428 4.573060 5.341419 12 H 2.761928 2.418183 2.693527 3.329794 4.178080 13 C 3.346046 3.483886 4.335773 2.945336 3.472771 14 H 2.756323 3.323515 4.171013 2.415487 2.693391 15 H 4.388215 4.570607 5.338110 3.967568 4.298179 16 C 3.707959 3.766056 4.835417 2.829404 3.369963 17 H 4.103456 4.455342 5.595905 2.953244 3.106805 18 C 3.708274 2.829024 3.369481 3.766276 4.836035 19 H 4.104172 2.953171 3.106783 4.455695 5.596665 20 C 4.537893 3.782332 4.524875 4.181955 5.164383 21 H 5.410812 4.492693 5.119029 5.089216 6.109967 22 C 4.537993 4.182376 5.164687 3.782449 4.524840 23 H 5.411187 5.090276 6.111034 4.492888 5.118724 6 7 8 9 10 6 C 0.000000 7 H 1.092584 0.000000 8 C 1.409860 2.234166 0.000000 9 H 2.234464 2.694178 1.092592 0.000000 10 C 3.190625 4.056690 2.833976 3.514645 0.000000 11 H 4.278128 5.077751 3.887596 4.437613 1.126209 12 H 3.405150 4.425930 2.890642 3.660525 1.124023 13 C 2.833751 3.514960 3.189527 4.056105 1.521996 14 H 2.888208 3.659636 3.400897 4.422120 2.179700 15 H 3.887488 4.438288 4.277735 5.078425 2.170213 16 C 2.171088 2.423969 2.921518 3.630607 2.518943 17 H 2.560721 2.504527 3.666157 4.407838 3.506928 18 C 2.920821 3.629066 2.170071 2.422640 1.489766 19 H 3.665414 4.406072 2.559583 2.502272 2.206249 20 C 2.985413 3.278321 2.635366 2.644154 2.494173 21 H 3.769365 3.891425 3.267067 2.897255 3.471369 22 C 2.635848 2.644102 2.986395 3.280477 2.888944 23 H 3.268012 2.897817 3.771093 3.894796 3.983464 11 12 13 14 15 11 H 0.000000 12 H 1.800362 0.000000 13 C 2.170099 2.180254 0.000000 14 H 2.903034 2.292283 1.124048 0.000000 15 H 2.261018 2.901919 1.126182 1.800462 0.000000 16 C 3.257091 3.295868 1.489733 2.154683 2.118008 17 H 4.213677 4.171121 2.206147 2.489712 2.592551 18 C 2.117943 2.154449 2.518970 3.293823 3.259019 19 H 2.593436 2.488619 3.506890 4.168646 4.215546 20 C 2.974070 3.395849 2.889433 3.837798 3.466867 21 H 3.808858 4.313597 3.984054 4.934961 4.494831 22 C 3.463852 3.838875 2.494450 3.395654 2.975950 23 H 4.491218 4.936156 3.471580 4.313719 3.810493 16 17 18 19 20 16 C 0.000000 17 H 1.102266 0.000000 18 C 2.710775 3.801297 0.000000 19 H 3.801434 4.882472 1.102362 0.000000 20 C 2.393812 3.396617 1.394360 2.172232 0.000000 21 H 3.394644 4.310499 2.172986 2.516088 1.099491 22 C 1.394333 2.172083 2.393852 3.396845 1.396734 23 H 2.172936 2.515909 3.394762 4.310874 2.171126 21 22 23 21 H 0.000000 22 C 2.171112 0.000000 23 H 2.509338 1.099491 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 8 0 -2.077822 0.000417 0.273780 2 6 0 -1.424998 1.140021 -0.238436 3 8 0 -1.885304 2.219149 0.098144 4 6 0 -1.425812 -1.139606 -0.238362 5 8 0 -1.887009 -2.218408 0.098103 6 6 0 -0.292436 -0.705148 -1.099572 7 1 0 0.065941 -1.347336 -1.907595 8 6 0 -0.292051 0.704712 -1.099858 9 1 0 0.066018 1.346842 -1.908074 10 6 0 0.967164 0.761967 1.438354 11 1 0 1.695902 1.130867 2.213726 12 1 0 -0.042411 1.149071 1.745495 13 6 0 0.965100 -0.760028 1.439273 14 1 0 -0.046545 -1.143209 1.744612 15 1 0 1.690837 -1.130144 2.216838 16 6 0 1.370456 -1.355748 0.135391 17 1 0 1.211076 -2.441567 0.032503 18 6 0 1.371303 1.355026 0.132844 19 1 0 1.212767 2.440903 0.028252 20 6 0 2.307068 0.696938 -0.664342 21 1 0 2.915472 1.252297 -1.392560 22 6 0 2.306944 -0.699794 -0.662657 23 1 0 2.915588 -1.257039 -1.389233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201759 0.8806272 0.6752744 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 470.5445673122 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000702 0.000120 0.000535 Ang= 0.10 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) = -0.504195001606E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -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 8 -0.000084433 -0.000002552 -0.000001373 2 6 0.000042681 0.000042603 0.000045227 3 8 -0.000007989 0.000016878 -0.000007600 4 6 -0.000028135 0.000019569 0.000013374 5 8 -0.000031729 -0.000000667 -0.000007429 6 6 0.000134769 0.000125344 -0.000052333 7 1 0.000005978 0.000006217 0.000026969 8 6 -0.000032400 -0.000210175 -0.000035092 9 1 -0.000001892 0.000038638 -0.000012362 10 6 -0.000083603 -0.000080714 0.000023706 11 1 0.000005707 -0.000005808 -0.000004557 12 1 0.000031112 0.000049346 -0.000028938 13 6 0.000049537 0.000001206 0.000001332 14 1 -0.000011895 0.000034720 0.000000303 15 1 0.000002385 -0.000009049 -0.000002462 16 6 0.000021007 0.000056775 0.000004390 17 1 0.000005949 -0.000019520 0.000012171 18 6 -0.000101440 -0.000080892 0.000037865 19 1 0.000043857 0.000054468 0.000029391 20 6 -0.000048412 -0.000065425 0.000004442 21 1 0.000002457 -0.000004061 0.000001141 22 6 0.000081001 0.000035758 -0.000039187 23 1 0.000005487 -0.000002660 -0.000008978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210175 RMS 0.000049326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140693 RMS 0.000027171 Search for a saddle point. Step number 41 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 12 16 17 18 19 20 22 24 27 28 29 31 32 33 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.37234 0.00040 0.00477 0.00690 0.00862 Eigenvalues --- 0.01139 0.01230 0.01549 0.01654 0.02152 Eigenvalues --- 0.02445 0.02570 0.02784 0.03019 0.03149 Eigenvalues --- 0.03358 0.03409 0.04339 0.04452 0.04609 Eigenvalues --- 0.06001 0.06826 0.07086 0.07570 0.07730 Eigenvalues --- 0.07968 0.08921 0.09467 0.10160 0.10789 Eigenvalues --- 0.10918 0.11202 0.11590 0.15297 0.18905 Eigenvalues --- 0.19900 0.20780 0.21751 0.22871 0.24613 Eigenvalues --- 0.29095 0.29592 0.33035 0.34432 0.37388 Eigenvalues --- 0.38557 0.39804 0.39949 0.40512 0.41248 Eigenvalues --- 0.41888 0.42495 0.43129 0.44057 0.46407 Eigenvalues --- 0.51448 0.58526 0.69423 0.72995 0.81450 Eigenvalues --- 0.92758 1.00772 1.09970 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R20 R22 1 -0.35518 -0.32119 0.30139 0.18762 0.18341 R5 D27 D31 R24 D26 1 -0.18328 -0.17184 -0.16911 -0.16313 0.14524 RFO step: Lambda0=8.257622780D-09 Lambda=-7.28533783D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111434 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66394 -0.00005 0.00000 -0.00020 -0.00020 2.66374 R2 2.66382 0.00000 0.00000 0.00003 0.00003 2.66385 R3 2.30646 -0.00002 0.00000 0.00002 0.00002 2.30648 R4 2.81253 -0.00004 0.00000 -0.00027 -0.00027 2.81226 R5 4.56970 0.00003 0.00000 -0.00167 -0.00167 4.56803 R6 2.30649 -0.00003 0.00000 -0.00004 -0.00004 2.30646 R7 2.81244 -0.00007 0.00000 -0.00032 -0.00032 2.81212 R8 4.56461 0.00000 0.00000 -0.00118 -0.00118 4.56343 R9 2.06468 -0.00001 0.00000 -0.00003 -0.00003 2.06466 R10 2.66425 0.00014 0.00000 0.00080 0.00080 2.66505 R11 2.06470 0.00000 0.00000 -0.00003 -0.00003 2.06467 R12 2.12823 -0.00001 0.00000 -0.00006 -0.00006 2.12817 R13 2.12410 -0.00002 0.00000 -0.00008 -0.00008 2.12402 R14 2.87616 0.00006 0.00000 0.00008 0.00008 2.87624 R15 2.81525 -0.00002 0.00000 -0.00009 -0.00009 2.81516 R16 2.12414 -0.00003 0.00000 -0.00004 -0.00004 2.12410 R17 2.12818 -0.00001 0.00000 -0.00001 -0.00001 2.12817 R18 2.81519 -0.00001 0.00000 0.00006 0.00006 2.81525 R19 2.08298 -0.00001 0.00000 -0.00004 -0.00004 2.08294 R20 2.63491 0.00000 0.00000 0.00005 0.00005 2.63496 R21 2.08316 -0.00007 0.00000 -0.00039 -0.00039 2.08277 R22 2.63496 -0.00001 0.00000 -0.00004 -0.00004 2.63492 R23 2.07774 0.00000 0.00000 -0.00002 -0.00002 2.07772 R24 2.63944 0.00011 0.00000 0.00016 0.00016 2.63960 R25 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 A1 1.88344 0.00004 0.00000 0.00005 0.00005 1.88349 A2 2.02628 0.00001 0.00000 -0.00006 -0.00006 2.02623 A3 1.90327 -0.00001 0.00000 0.00016 0.00016 1.90343 A4 1.54049 -0.00001 0.00000 0.00083 0.00083 1.54132 A5 2.35363 0.00000 0.00000 -0.00011 -0.00011 2.35353 A6 1.55687 -0.00002 0.00000 -0.00061 -0.00061 1.55626 A7 1.61153 0.00005 0.00000 0.00007 0.00007 1.61159 A8 2.02627 0.00002 0.00000 0.00010 0.00010 2.02637 A9 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A10 1.53785 -0.00003 0.00000 -0.00225 -0.00225 1.53560 A11 2.35363 -0.00002 0.00000 -0.00012 -0.00012 2.35351 A12 1.55893 -0.00001 0.00000 0.00144 0.00144 1.56038 A13 1.61145 0.00005 0.00000 0.00028 0.00028 1.61172 A14 2.10152 0.00000 0.00000 0.00020 0.00020 2.10172 A15 1.86737 -0.00003 0.00000 -0.00005 -0.00005 1.86732 A16 2.19880 0.00003 0.00000 0.00003 0.00003 2.19883 A17 1.86728 -0.00001 0.00000 -0.00020 -0.00020 1.86707 A18 2.10101 0.00004 0.00000 0.00096 0.00096 2.10197 A19 2.19932 -0.00003 0.00000 -0.00098 -0.00098 2.19834 A20 1.85485 0.00003 0.00000 0.00025 0.00025 1.85510 A21 1.90500 0.00000 0.00000 0.00002 0.00002 1.90502 A22 1.87276 -0.00002 0.00000 0.00019 0.00019 1.87295 A23 1.92091 -0.00005 0.00000 -0.00039 -0.00039 1.92053 A24 1.92411 0.00001 0.00000 -0.00012 -0.00012 1.92400 A25 1.98121 0.00003 0.00000 0.00007 0.00007 1.98128 A26 1.86300 0.00003 0.00000 0.00044 0.00044 1.86344 A27 1.92014 0.00003 0.00000 0.00033 0.00033 1.92047 A28 1.90518 -0.00001 0.00000 -0.00010 -0.00010 1.90508 A29 1.98121 0.00000 0.00000 0.00021 0.00021 1.98141 A30 1.85500 -0.00001 0.00000 -0.00026 -0.00026 1.85474 A31 1.92445 -0.00003 0.00000 -0.00039 -0.00039 1.92406 A32 1.87291 0.00002 0.00000 0.00018 0.00018 1.87309 A33 1.86544 0.00003 0.00000 0.00011 0.00011 1.86555 A34 2.02225 0.00000 0.00000 -0.00031 -0.00031 2.02193 A35 2.08930 -0.00002 0.00000 -0.00001 -0.00001 2.08929 A36 2.10263 0.00003 0.00000 0.00020 0.00020 2.10283 A37 2.02224 -0.00001 0.00000 -0.00011 -0.00011 2.02213 A38 2.08884 -0.00001 0.00000 0.00003 0.00003 2.08887 A39 2.10270 0.00003 0.00000 0.00026 0.00026 2.10296 A40 2.10788 0.00000 0.00000 -0.00003 -0.00003 2.10785 A41 2.06146 -0.00002 0.00000 0.00002 0.00002 2.06149 A42 2.10128 0.00001 0.00000 0.00000 0.00000 2.10129 A43 2.06144 0.00003 0.00000 0.00025 0.00025 2.06169 A44 2.10784 -0.00002 0.00000 -0.00014 -0.00014 2.10770 A45 2.10131 -0.00001 0.00000 -0.00008 -0.00008 2.10123 D1 3.12361 -0.00001 0.00000 -0.00106 -0.00106 3.12255 D2 -0.01571 0.00002 0.00000 -0.00098 -0.00098 -0.01669 D3 -1.61914 -0.00003 0.00000 -0.00133 -0.00133 -1.62047 D4 -3.12342 -0.00001 0.00000 0.00112 0.00112 -3.12229 D5 0.01590 -0.00001 0.00000 0.00111 0.00111 0.01701 D6 1.61834 0.00002 0.00000 0.00063 0.00063 1.61897 D7 0.00947 -0.00002 0.00000 0.00046 0.00046 0.00993 D8 2.68134 -0.00002 0.00000 -0.00030 -0.00030 2.68105 D9 -3.12925 0.00001 0.00000 0.00057 0.00057 -3.12868 D10 -0.45738 0.00001 0.00000 -0.00018 -0.00018 -0.45757 D11 1.56225 -0.00001 0.00000 0.00137 0.00137 1.56362 D12 -2.04906 -0.00002 0.00000 0.00061 0.00061 -2.04845 D13 1.83024 0.00001 0.00000 -0.00154 -0.00154 1.82869 D14 -2.42592 0.00002 0.00000 -0.00160 -0.00160 -2.42752 D15 -0.07217 0.00001 0.00000 -0.00173 -0.00173 -0.07390 D16 -2.68183 -0.00001 0.00000 -0.00115 -0.00115 -2.68298 D17 -0.00998 0.00000 0.00000 -0.00082 -0.00082 -0.01080 D18 0.45688 -0.00002 0.00000 -0.00117 -0.00117 0.45571 D19 3.12873 0.00000 0.00000 -0.00084 -0.00084 3.12789 D20 2.05140 0.00001 0.00000 0.00114 0.00114 2.05253 D21 -1.55994 0.00002 0.00000 0.00147 0.00147 -1.55847 D22 -1.83402 0.00002 0.00000 -0.00142 -0.00142 -1.83544 D23 2.42215 0.00000 0.00000 -0.00152 -0.00152 2.42063 D24 0.06831 0.00002 0.00000 -0.00147 -0.00147 0.06684 D25 0.00030 0.00001 0.00000 0.00022 0.00022 0.00052 D26 -2.63751 -0.00001 0.00000 0.00033 0.00033 -2.63717 D27 2.63846 0.00002 0.00000 0.00063 0.00063 2.63908 D28 0.00065 0.00000 0.00000 0.00075 0.00075 0.00140 D29 2.76642 0.00003 0.00000 0.00168 0.00168 2.76810 D30 -1.45623 0.00002 0.00000 0.00164 0.00164 -1.45459 D31 0.74239 0.00004 0.00000 0.00138 0.00138 0.74377 D32 2.03165 0.00000 0.00000 -0.00004 -0.00004 2.03161 D33 0.00249 0.00000 0.00000 0.00015 0.00015 0.00264 D34 -2.08578 -0.00002 0.00000 -0.00014 -0.00014 -2.08592 D35 0.00234 -0.00001 0.00000 -0.00014 -0.00013 0.00220 D36 -2.02682 -0.00001 0.00000 0.00005 0.00005 -2.02677 D37 2.16809 -0.00002 0.00000 -0.00024 -0.00024 2.16786 D38 -2.16358 0.00000 0.00000 0.00026 0.00026 -2.16332 D39 2.09045 0.00000 0.00000 0.00045 0.00045 2.09090 D40 0.00218 -0.00002 0.00000 0.00016 0.00016 0.00233 D41 -1.22149 0.00001 0.00000 -0.00013 -0.00013 -1.22163 D42 1.53063 0.00003 0.00000 0.00043 0.00043 1.53106 D43 0.79128 0.00003 0.00000 0.00021 0.00021 0.79149 D44 -2.73977 0.00006 0.00000 0.00077 0.00077 -2.73900 D45 2.95546 -0.00001 0.00000 -0.00034 -0.00034 2.95513 D46 -0.57559 0.00002 0.00000 0.00023 0.00023 -0.57537 D47 1.45866 0.00001 0.00000 0.00144 0.00144 1.46010 D48 -2.76410 0.00001 0.00000 0.00134 0.00134 -2.76276 D49 -0.73964 0.00002 0.00000 0.00121 0.00121 -0.73843 D50 -2.95751 0.00000 0.00000 -0.00114 -0.00114 -2.95865 D51 0.57254 -0.00001 0.00000 -0.00086 -0.00086 0.57168 D52 -0.79409 0.00001 0.00000 -0.00085 -0.00085 -0.79494 D53 2.73595 0.00000 0.00000 -0.00056 -0.00056 2.73539 D54 1.21912 0.00000 0.00000 -0.00126 -0.00126 1.21786 D55 -1.53402 -0.00001 0.00000 -0.00098 -0.00098 -1.53500 D56 -0.59994 0.00003 0.00000 0.00109 0.00109 -0.59885 D57 2.71093 0.00001 0.00000 0.00090 0.00090 2.71183 D58 2.94819 0.00002 0.00000 0.00150 0.00150 2.94969 D59 -0.02413 0.00000 0.00000 0.00132 0.00132 -0.02281 D60 -2.71072 -0.00001 0.00000 -0.00004 -0.00004 -2.71077 D61 0.59986 -0.00001 0.00000 -0.00004 -0.00004 0.59982 D62 0.02325 0.00000 0.00000 0.00046 0.00046 0.02371 D63 -2.94935 0.00001 0.00000 0.00046 0.00046 -2.94889 D64 0.00077 -0.00002 0.00000 -0.00057 -0.00057 0.00020 D65 2.97375 0.00000 0.00000 -0.00039 -0.00039 2.97336 D66 -2.97250 -0.00002 0.00000 -0.00056 -0.00056 -2.97306 D67 0.00048 0.00000 0.00000 -0.00038 -0.00038 0.00009 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004118 0.001800 NO RMS Displacement 0.001114 0.001200 YES Predicted change in Energy=-3.601085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.861058 0.682321 -3.477421 2 6 0 -10.181640 0.212943 -3.628053 3 8 0 -10.321986 -0.999398 -3.643700 4 6 0 -8.895530 2.091228 -3.507500 5 8 0 -7.818503 2.656961 -3.409326 6 6 0 -10.306132 2.539414 -3.661768 7 1 0 -10.532951 3.503646 -4.122761 8 6 0 -11.101832 1.377463 -3.736809 9 1 0 -12.052403 1.284045 -4.267294 10 6 0 -10.994454 1.050722 -0.924029 11 1 0 -11.405684 0.818888 0.098428 12 1 0 -10.364376 0.167624 -1.218098 13 6 0 -10.132552 2.302617 -0.843455 14 1 0 -9.066702 2.053431 -1.099008 15 1 0 -10.123087 2.676965 0.218642 16 6 0 -10.621373 3.417436 -1.702308 17 1 0 -9.936153 4.273459 -1.814747 18 6 0 -12.154900 1.186390 -1.848267 19 1 0 -12.697575 0.255118 -2.078455 20 6 0 -12.779960 2.424140 -1.994731 21 1 0 -13.828182 2.489974 -2.319925 22 6 0 -11.989853 3.573555 -1.919398 23 1 0 -12.408837 4.554903 -2.184521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409589 0.000000 3 O 2.233861 1.220538 0.000000 4 C 1.409650 2.279597 3.406654 0.000000 5 O 2.234001 3.406681 4.437490 1.220524 0.000000 6 C 2.360300 2.330043 3.538893 1.488109 2.503167 7 H 3.342389 3.346174 4.533367 2.248248 2.931569 8 C 2.360418 1.488183 2.503257 2.330196 3.539013 9 H 3.342253 2.248476 2.932120 3.345845 4.532871 10 C 3.347672 2.945214 3.471573 3.487472 4.340895 11 H 4.390952 3.968893 4.299312 4.574105 5.343287 12 H 2.762140 2.417298 2.692078 3.331535 4.180879 13 C 3.343626 3.481828 4.333654 2.944834 3.473339 14 H 2.753012 3.320624 4.167848 2.414863 2.694405 15 H 4.385453 4.568576 5.336000 3.966626 4.298099 16 C 3.705481 3.764390 4.833949 2.827735 3.368726 17 H 4.100803 4.453777 5.594368 2.951346 3.104865 18 C 3.709127 2.830016 3.370582 3.767662 4.837750 19 H 4.105906 2.955158 3.109216 4.457467 5.598697 20 C 4.537631 3.782644 4.525632 4.181877 5.164430 21 H 5.411074 4.493700 5.120694 5.089242 6.109904 22 C 4.536080 4.181249 5.164000 3.780767 4.523294 23 H 5.408809 5.088890 6.110189 4.490356 5.116004 6 7 8 9 10 6 C 0.000000 7 H 1.092569 0.000000 8 C 1.410283 2.234556 0.000000 9 H 2.234295 2.693743 1.092578 0.000000 10 C 3.191427 4.057303 2.833730 3.514416 0.000000 11 H 4.278820 5.078192 3.887593 4.437809 1.126177 12 H 3.405922 4.426571 2.889889 3.659703 1.123983 13 C 2.833565 3.515202 3.188560 4.055366 1.522040 14 H 2.887924 3.660067 3.399512 4.420905 2.179970 15 H 3.887159 4.438375 4.276943 5.078002 2.170171 16 C 2.170204 2.423602 2.920878 3.630201 2.519175 17 H 2.560329 2.505137 3.666050 4.407958 3.507051 18 C 2.921883 3.629562 2.170726 2.423166 1.489718 19 H 3.666590 4.406554 2.560506 2.503189 2.205971 20 C 2.985318 3.277636 2.635618 2.644560 2.494135 21 H 3.769326 3.890539 3.267755 2.898258 3.471309 22 C 2.634429 2.642397 2.985697 3.279997 2.888990 23 H 3.265857 2.894972 3.770144 3.894033 3.983542 11 12 13 14 15 11 H 0.000000 12 H 1.800474 0.000000 13 C 2.170129 2.179976 0.000000 14 H 2.903237 2.292250 1.124028 0.000000 15 H 2.260964 2.901592 1.126177 1.800263 0.000000 16 C 3.257338 3.295723 1.489764 2.154410 2.118167 17 H 4.213528 4.171001 2.205946 2.489327 2.591988 18 C 2.118019 2.154292 2.519028 3.293951 3.259170 19 H 2.593383 2.488309 3.506681 4.168510 4.215446 20 C 2.974354 3.395595 2.889458 3.837711 3.467263 21 H 3.809128 4.313384 3.984061 4.934866 4.495221 22 C 3.464255 3.838536 2.494495 3.395383 2.976558 23 H 4.491768 4.935789 3.471703 4.313417 3.811364 16 17 18 19 20 16 C 0.000000 17 H 1.102245 0.000000 18 C 2.711195 3.801836 0.000000 19 H 3.801626 4.882833 1.102157 0.000000 20 C 2.394086 3.397001 1.394337 2.172200 0.000000 21 H 3.394888 4.310907 2.172939 2.516180 1.099480 22 C 1.394360 2.172212 2.393920 3.396791 1.396817 23 H 2.172876 2.515972 3.394765 4.310773 2.171152 21 22 23 21 H 0.000000 22 C 2.171180 0.000000 23 H 2.509343 1.099492 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 8 0 -2.076938 0.002158 0.274418 2 6 0 -1.423602 1.140844 -0.238889 3 8 0 -1.883265 2.220514 0.096873 4 6 0 -1.426613 -1.138751 -0.237945 5 8 0 -1.889198 -2.216972 0.098409 6 6 0 -0.292885 -0.705894 -1.099203 7 1 0 0.065287 -1.348840 -1.906692 8 6 0 -0.291209 0.704388 -1.100215 9 1 0 0.067488 1.344901 -1.909415 10 6 0 0.968443 0.763665 1.437458 11 1 0 1.697603 1.131983 2.212664 12 1 0 -0.040584 1.152831 1.743646 13 6 0 0.963189 -0.758363 1.440210 14 1 0 -0.049232 -1.139402 1.745583 15 1 0 1.687731 -1.128952 2.218656 16 6 0 1.367626 -1.356796 0.137250 17 1 0 1.206841 -2.442593 0.036571 18 6 0 1.373951 1.354386 0.131368 19 1 0 1.217359 2.440216 0.025536 20 6 0 2.308221 0.693365 -0.665103 21 1 0 2.917837 1.246600 -1.393907 22 6 0 2.305001 -0.703445 -0.661938 23 1 0 2.912148 -1.262730 -1.388199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200972 0.8808375 0.6753903 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 470.5594457132 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000464 0.000029 0.000526 Ang= 0.08 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) = -0.504194901352E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 8 0.000031313 0.000036228 -0.000028715 2 6 -0.000067558 -0.000028189 0.000011311 3 8 -0.000008852 -0.000014501 0.000004451 4 6 0.000011638 -0.000022692 0.000012400 5 8 0.000026432 0.000003063 0.000007542 6 6 -0.000128924 -0.000144827 -0.000007856 7 1 0.000004328 -0.000009086 -0.000020508 8 6 0.000111682 0.000194887 -0.000031044 9 1 0.000005645 -0.000035427 0.000012379 10 6 0.000009189 -0.000015500 0.000007429 11 1 -0.000000904 -0.000012204 -0.000000194 12 1 0.000032994 -0.000002301 -0.000003742 13 6 0.000025815 0.000032435 0.000048985 14 1 -0.000002879 -0.000018239 0.000000957 15 1 -0.000015429 0.000005762 -0.000001089 16 6 -0.000033351 -0.000020545 0.000011017 17 1 0.000002756 0.000005166 -0.000018949 18 6 0.000034355 0.000055532 0.000004040 19 1 -0.000032768 -0.000040431 -0.000014758 20 6 0.000032410 0.000040591 -0.000020982 21 1 0.000000618 0.000003177 -0.000008139 22 6 -0.000033965 -0.000013428 0.000031104 23 1 -0.000004546 0.000000529 0.000004361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194887 RMS 0.000042170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155555 RMS 0.000022218 Search for a saddle point. Step number 42 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 12 16 17 18 19 20 22 24 27 28 29 31 32 33 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.37198 -0.00129 0.00424 0.00673 0.00869 Eigenvalues --- 0.01158 0.01217 0.01509 0.01631 0.02120 Eigenvalues --- 0.02511 0.02557 0.02773 0.03023 0.03080 Eigenvalues --- 0.03358 0.03395 0.04334 0.04433 0.04610 Eigenvalues --- 0.06020 0.06826 0.07270 0.07584 0.07757 Eigenvalues --- 0.07978 0.08950 0.09469 0.10180 0.10790 Eigenvalues --- 0.10958 0.11277 0.11658 0.15492 0.18939 Eigenvalues --- 0.19910 0.20801 0.21783 0.22897 0.24657 Eigenvalues --- 0.29098 0.29642 0.33236 0.34438 0.37418 Eigenvalues --- 0.38562 0.39810 0.39951 0.40516 0.41250 Eigenvalues --- 0.41893 0.42494 0.43129 0.44215 0.46446 Eigenvalues --- 0.51627 0.58555 0.69450 0.73010 0.81641 Eigenvalues --- 0.92852 1.00782 1.09979 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R20 R22 1 -0.35700 -0.32451 0.29649 0.18836 0.18506 D27 D31 R5 R24 D18 1 -0.17383 -0.17325 -0.16986 -0.16563 0.14444 RFO step: Lambda0=3.452929043D-08 Lambda=-1.29379587D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.08726134 RMS(Int)= 0.00437756 Iteration 2 RMS(Cart)= 0.00784561 RMS(Int)= 0.00122955 Iteration 3 RMS(Cart)= 0.00004097 RMS(Int)= 0.00122926 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00122926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66374 0.00003 0.00000 -0.00660 -0.00699 2.65675 R2 2.66385 -0.00002 0.00000 0.00242 0.00190 2.66575 R3 2.30648 0.00002 0.00000 -0.00029 -0.00029 2.30619 R4 2.81226 0.00000 0.00000 -0.00219 -0.00217 2.81009 R5 4.56803 0.00000 0.00000 0.03316 0.03246 4.60050 R6 2.30646 0.00003 0.00000 -0.00057 -0.00057 2.30589 R7 2.81212 0.00004 0.00000 -0.00378 -0.00377 2.80835 R8 4.56343 0.00004 0.00000 0.07253 0.07321 4.63664 R9 2.06466 0.00000 0.00000 -0.00048 -0.00048 2.06418 R10 2.66505 -0.00016 0.00000 0.01593 0.01598 2.68103 R11 2.06467 -0.00001 0.00000 -0.00069 -0.00069 2.06398 R12 2.12817 0.00000 0.00000 0.00098 0.00098 2.12915 R13 2.12402 0.00002 0.00000 -0.00306 -0.00311 2.12091 R14 2.87624 0.00000 0.00000 -0.00445 -0.00381 2.87243 R15 2.81516 0.00002 0.00000 -0.00059 -0.00053 2.81463 R16 2.12410 0.00001 0.00000 0.00155 0.00192 2.12602 R17 2.12817 0.00000 0.00000 0.00231 0.00231 2.13048 R18 2.81525 0.00001 0.00000 -0.00337 -0.00334 2.81190 R19 2.08294 0.00001 0.00000 -0.00180 -0.00180 2.08114 R20 2.63496 -0.00001 0.00000 -0.00181 -0.00192 2.63304 R21 2.08277 0.00005 0.00000 -0.00563 -0.00563 2.07715 R22 2.63492 0.00001 0.00000 -0.00321 -0.00321 2.63171 R23 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R24 2.63960 -0.00006 0.00000 0.00509 0.00499 2.64459 R25 2.07774 0.00000 0.00000 -0.00024 -0.00024 2.07750 A1 1.88349 -0.00001 0.00000 -0.00131 -0.00070 1.88280 A2 2.02623 0.00001 0.00000 -0.00227 -0.00103 2.02520 A3 1.90343 -0.00002 0.00000 0.00430 0.00359 1.90702 A4 1.54132 -0.00002 0.00000 -0.11441 -0.11726 1.42406 A5 2.35353 0.00001 0.00000 -0.00201 -0.00257 2.35096 A6 1.55626 -0.00002 0.00000 0.09224 0.09382 1.65008 A7 1.61159 0.00004 0.00000 -0.01345 -0.01343 1.59817 A8 2.02637 0.00000 0.00000 -0.00246 0.00107 2.02744 A9 1.90330 -0.00002 0.00000 0.00502 0.00391 1.90721 A10 1.53560 0.00000 0.00000 0.17585 0.17412 1.70971 A11 2.35351 0.00002 0.00000 -0.00253 -0.00506 2.34845 A12 1.56038 -0.00002 0.00000 -0.14349 -0.14188 1.41850 A13 1.61172 0.00003 0.00000 -0.00122 -0.00264 1.60909 A14 2.10172 -0.00001 0.00000 0.00424 0.00436 2.10608 A15 1.86732 0.00002 0.00000 -0.00545 -0.00570 1.86162 A16 2.19883 -0.00001 0.00000 -0.00117 -0.00065 2.19818 A17 1.86707 0.00003 0.00000 -0.00183 -0.00199 1.86508 A18 2.10197 -0.00005 0.00000 0.02246 0.02239 2.12436 A19 2.19834 0.00002 0.00000 -0.01459 -0.01410 2.18424 A20 1.85510 -0.00002 0.00000 -0.00037 -0.00088 1.85422 A21 1.90502 0.00001 0.00000 -0.00534 -0.00419 1.90083 A22 1.87295 0.00001 0.00000 -0.00562 -0.00564 1.86730 A23 1.92053 0.00002 0.00000 -0.00701 -0.00659 1.91394 A24 1.92400 0.00001 0.00000 0.00955 0.01008 1.93408 A25 1.98128 -0.00003 0.00000 0.00812 0.00656 1.98784 A26 1.86344 0.00005 0.00000 0.02342 0.02296 1.88640 A27 1.92047 -0.00003 0.00000 0.02946 0.03069 1.95116 A28 1.90508 0.00002 0.00000 -0.00675 -0.00629 1.89880 A29 1.98141 0.00000 0.00000 0.00019 -0.00079 1.98062 A30 1.85474 0.00001 0.00000 -0.01694 -0.01671 1.83803 A31 1.92406 0.00003 0.00000 -0.01035 -0.01145 1.91261 A32 1.87309 -0.00002 0.00000 0.00232 0.00240 1.87549 A33 1.86555 0.00006 0.00000 -0.04602 -0.04904 1.81650 A34 2.02193 0.00000 0.00000 0.00335 0.00335 2.02528 A35 2.08929 0.00002 0.00000 -0.00767 -0.00771 2.08158 A36 2.10283 -0.00002 0.00000 0.00359 0.00367 2.10650 A37 2.02213 0.00000 0.00000 -0.00436 -0.00431 2.01782 A38 2.08887 0.00001 0.00000 0.00453 0.00434 2.09322 A39 2.10296 -0.00002 0.00000 0.00324 0.00331 2.10627 A40 2.10785 0.00000 0.00000 -0.00164 -0.00153 2.10632 A41 2.06149 0.00001 0.00000 0.00139 0.00108 2.06257 A42 2.10129 -0.00001 0.00000 -0.00189 -0.00180 2.09949 A43 2.06169 -0.00002 0.00000 0.00396 0.00353 2.06521 A44 2.10770 0.00001 0.00000 -0.00037 -0.00022 2.10748 A45 2.10123 0.00000 0.00000 -0.00110 -0.00095 2.10028 D1 3.12255 0.00001 0.00000 0.03131 0.03211 -3.12853 D2 -0.01669 0.00002 0.00000 0.02429 0.02431 0.00762 D3 -1.62047 -0.00001 0.00000 0.07803 0.07965 -1.54083 D4 -3.12229 -0.00001 0.00000 -0.06279 -0.06346 3.09743 D5 0.01701 -0.00002 0.00000 -0.04848 -0.04897 -0.03196 D6 1.61897 0.00001 0.00000 0.01066 0.00983 1.62880 D7 0.00993 -0.00001 0.00000 0.01034 0.01052 0.02045 D8 2.68105 0.00001 0.00000 0.01635 0.01744 2.69849 D9 -3.12868 0.00000 0.00000 0.00144 0.00065 -3.12803 D10 -0.45757 0.00002 0.00000 0.00745 0.00758 -0.44999 D11 1.56362 -0.00002 0.00000 -0.11526 -0.11826 1.44536 D12 -2.04845 0.00000 0.00000 -0.10925 -0.11134 -2.15979 D13 1.82869 0.00000 0.00000 0.15523 0.15874 1.98743 D14 -2.42752 0.00001 0.00000 0.15277 0.15077 -2.27675 D15 -0.07390 0.00002 0.00000 0.15447 0.15467 0.08077 D16 -2.68298 0.00002 0.00000 0.06022 0.05977 -2.62321 D17 -0.01080 0.00002 0.00000 0.05511 0.05552 0.04472 D18 0.45571 0.00000 0.00000 0.07834 0.07804 0.53375 D19 3.12789 -0.00001 0.00000 0.07324 0.07378 -3.08151 D20 2.05253 0.00001 0.00000 -0.12566 -0.12424 1.92829 D21 -1.55847 0.00001 0.00000 -0.13076 -0.12850 -1.68697 D22 -1.83544 -0.00001 0.00000 0.17626 0.17037 -1.66507 D23 2.42063 0.00000 0.00000 0.17743 0.18331 2.60395 D24 0.06684 -0.00003 0.00000 0.18680 0.18465 0.25148 D25 0.00052 -0.00001 0.00000 -0.03870 -0.03900 -0.03849 D26 -2.63717 0.00000 0.00000 -0.05832 -0.05908 -2.69625 D27 2.63908 -0.00001 0.00000 -0.04239 -0.04193 2.59716 D28 0.00140 0.00000 0.00000 -0.06202 -0.06200 -0.06061 D29 2.76810 -0.00001 0.00000 -0.10626 -0.10427 2.66383 D30 -1.45459 0.00000 0.00000 -0.11649 -0.11315 -1.56774 D31 0.74377 -0.00001 0.00000 -0.10424 -0.10221 0.64156 D32 2.03161 0.00000 0.00000 -0.08729 -0.08607 1.94554 D33 0.00264 -0.00001 0.00000 -0.07966 -0.07956 -0.07692 D34 -2.08592 0.00001 0.00000 -0.07801 -0.07772 -2.16364 D35 0.00220 0.00000 0.00000 -0.07977 -0.07893 -0.07673 D36 -2.02677 0.00000 0.00000 -0.07215 -0.07242 -2.09919 D37 2.16786 0.00001 0.00000 -0.07049 -0.07058 2.09727 D38 -2.16332 0.00000 0.00000 -0.09289 -0.09194 -2.25526 D39 2.09090 -0.00001 0.00000 -0.08526 -0.08542 2.00547 D40 0.00233 0.00001 0.00000 -0.08361 -0.08359 -0.08125 D41 -1.22163 0.00000 0.00000 0.05357 0.05385 -1.16777 D42 1.53106 0.00000 0.00000 0.06335 0.06356 1.59463 D43 0.79149 -0.00001 0.00000 0.05496 0.05488 0.84637 D44 -2.73900 -0.00001 0.00000 0.06475 0.06459 -2.67441 D45 2.95513 0.00000 0.00000 0.05911 0.05897 3.01410 D46 -0.57537 0.00000 0.00000 0.06889 0.06868 -0.50669 D47 1.46010 -0.00004 0.00000 -0.12612 -0.12776 1.33234 D48 -2.76276 -0.00003 0.00000 -0.12830 -0.12892 -2.89168 D49 -0.73843 -0.00003 0.00000 -0.14015 -0.14068 -0.87911 D50 -2.95865 0.00001 0.00000 0.04822 0.04815 -2.91050 D51 0.57168 0.00001 0.00000 0.04924 0.04908 0.62076 D52 -0.79494 -0.00001 0.00000 0.07914 0.07912 -0.71582 D53 2.73539 -0.00001 0.00000 0.08016 0.08005 2.81544 D54 1.21786 0.00000 0.00000 0.05496 0.05486 1.27272 D55 -1.53500 0.00000 0.00000 0.05599 0.05579 -1.47921 D56 -0.59885 -0.00002 0.00000 0.01185 0.01179 -0.58706 D57 2.71183 0.00000 0.00000 -0.00473 -0.00468 2.70715 D58 2.94969 -0.00002 0.00000 0.01313 0.01300 2.96269 D59 -0.02281 -0.00001 0.00000 -0.00344 -0.00347 -0.02629 D60 -2.71077 0.00000 0.00000 -0.02390 -0.02384 -2.73460 D61 0.59982 0.00000 0.00000 -0.00943 -0.00936 0.59046 D62 0.02371 0.00000 0.00000 -0.01533 -0.01532 0.00840 D63 -2.94889 0.00000 0.00000 -0.00086 -0.00084 -2.94973 D64 0.00020 0.00002 0.00000 -0.03155 -0.03145 -0.03125 D65 2.97336 0.00000 0.00000 -0.01497 -0.01498 2.95838 D66 -2.97306 0.00002 0.00000 -0.01716 -0.01706 -2.99012 D67 0.00009 0.00000 0.00000 -0.00058 -0.00058 -0.00049 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.308975 0.001800 NO RMS Displacement 0.087708 0.001200 NO Predicted change in Energy=-3.597839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.923860 0.582581 -3.523561 2 6 0 -10.261566 0.191732 -3.708774 3 8 0 -10.464328 -1.009891 -3.774552 4 6 0 -8.889822 1.991159 -3.454993 5 8 0 -7.797476 2.493459 -3.246616 6 6 0 -10.263282 2.525021 -3.647687 7 1 0 -10.421139 3.506546 -4.100282 8 6 0 -11.122253 1.402725 -3.771961 9 1 0 -12.080583 1.399361 -4.295911 10 6 0 -10.924613 1.076727 -0.941172 11 1 0 -11.298285 0.782872 0.080330 12 1 0 -10.241754 0.250992 -1.275098 13 6 0 -10.140104 2.373417 -0.824508 14 1 0 -9.042746 2.216408 -1.016541 15 1 0 -10.206359 2.743623 0.238312 16 6 0 -10.650913 3.456890 -1.707281 17 1 0 -9.992369 4.330955 -1.830483 18 6 0 -12.116041 1.170303 -1.830085 19 1 0 -12.631848 0.221495 -2.034782 20 6 0 -12.779412 2.385912 -1.977338 21 1 0 -13.832139 2.415943 -2.293141 22 6 0 -12.021763 3.561719 -1.933526 23 1 0 -12.473067 4.523897 -2.214854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405889 0.000000 3 O 2.229800 1.220384 0.000000 4 C 1.410656 2.276845 3.404040 0.000000 5 O 2.235373 3.403421 4.434442 1.220223 0.000000 6 C 2.362738 2.334089 3.542897 1.486113 2.498409 7 H 3.335269 3.341666 4.528374 2.248939 2.939165 8 C 2.359507 1.487037 2.500718 2.330338 3.538337 9 H 3.350903 2.260955 2.947642 3.352361 4.543464 10 C 3.303925 2.980346 3.548785 3.360931 4.135358 11 H 4.320422 3.972599 4.332390 4.445128 5.123509 12 H 2.627238 2.434477 2.808315 3.099652 3.858761 13 C 3.459947 3.618493 4.500517 2.937478 3.371784 14 H 2.994774 3.582311 4.476218 2.453604 2.569181 15 H 4.524002 4.700498 5.500772 3.992490 4.243822 16 C 3.813560 3.849522 4.925501 2.881720 3.382286 17 H 4.249533 4.553417 5.703226 3.054389 3.193647 18 C 3.661052 2.815342 3.355943 3.704406 4.733635 19 H 4.011984 2.901959 3.039942 4.376239 5.477363 20 C 4.528586 3.761893 4.485651 4.179499 5.142209 21 H 5.382040 4.438482 5.027233 5.094787 6.110015 22 C 4.582628 4.196023 5.168617 3.819762 4.550823 23 H 5.462925 5.088239 6.090197 4.559863 5.200803 6 7 8 9 10 6 C 0.000000 7 H 1.092315 0.000000 8 C 1.418740 2.241745 0.000000 9 H 2.233805 2.689285 1.092213 0.000000 10 C 3.140085 4.017148 2.856344 3.562952 0.000000 11 H 4.243162 5.066093 3.905811 4.488155 1.126698 12 H 3.286465 4.314218 2.887229 3.718246 1.122338 13 C 2.829928 3.477593 3.254895 4.094493 1.520023 14 H 2.916827 3.615782 3.546656 4.544258 2.201358 15 H 3.892560 4.410395 4.326565 5.087134 2.164629 16 C 2.187194 2.404520 2.950367 3.602553 2.515355 17 H 2.576242 2.452648 3.690597 4.362707 3.499993 18 C 2.927739 3.672127 2.193745 2.476695 1.489438 19 H 3.676656 4.465992 2.586884 2.608441 2.200467 20 C 3.023298 3.365140 2.633155 2.614847 2.495573 21 H 3.818827 4.011247 3.249154 2.848241 3.474914 22 C 2.665586 2.694415 2.974932 3.203141 2.892005 23 H 3.306307 2.966521 3.740454 3.774594 3.987851 11 12 13 14 15 11 H 0.000000 12 H 1.798984 0.000000 13 C 2.165629 2.172108 0.000000 14 H 2.888876 2.316750 1.125044 0.000000 15 H 2.249846 2.916312 1.127400 1.790700 0.000000 16 C 3.281008 3.260671 1.487994 2.145255 2.119366 17 H 4.236215 4.125136 2.205848 2.456745 2.616358 18 C 2.113887 2.160115 2.522498 3.346839 3.224980 19 H 2.562662 2.508095 3.507751 4.230620 4.172659 20 C 2.999579 3.389798 2.880124 3.861934 3.414333 21 H 3.836757 4.314429 3.973640 4.960626 4.434176 22 C 3.507282 3.816134 2.486488 3.394888 2.946499 23 H 4.543484 4.911173 3.464150 4.304365 3.784886 16 17 18 19 20 16 C 0.000000 17 H 1.101294 0.000000 18 C 2.718485 3.807847 0.000000 19 H 3.807774 4.888379 1.099179 0.000000 20 C 2.398006 3.401818 1.392641 2.170202 0.000000 21 H 3.398088 4.315688 2.170491 2.514568 1.099486 22 C 1.393343 2.172736 2.395508 3.396992 1.399455 23 H 2.171722 2.517703 3.394422 4.309095 2.172842 21 22 23 21 H 0.000000 22 C 2.172461 0.000000 23 H 2.509318 1.099366 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 8 0 -2.099388 -0.103180 0.248062 2 6 0 -1.512119 1.085748 -0.218939 3 8 0 -2.037215 2.123615 0.150447 4 6 0 -1.352984 -1.185080 -0.264113 5 8 0 -1.706699 -2.298073 0.089545 6 6 0 -0.265206 -0.663419 -1.131952 7 1 0 0.107456 -1.252405 -1.973005 8 6 0 -0.343955 0.752046 -1.076444 9 1 0 0.010851 1.432492 -1.853641 10 6 0 0.872510 0.608537 1.503928 11 1 0 1.515842 0.981198 2.350509 12 1 0 -0.189955 0.807212 1.806148 13 6 0 1.087371 -0.887666 1.343678 14 1 0 0.172928 -1.474558 1.635352 15 1 0 1.893610 -1.217514 2.059366 16 6 0 1.517202 -1.281644 -0.025319 17 1 0 1.467554 -2.357174 -0.256876 18 6 0 1.237121 1.402979 0.297966 19 1 0 0.977207 2.470321 0.335658 20 6 0 2.231383 0.943688 -0.562233 21 1 0 2.777911 1.642331 -1.211905 22 6 0 2.362213 -0.437837 -0.743199 23 1 0 3.011801 -0.834916 -1.536275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210221 0.8771372 0.6732493 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 470.1889245156 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998733 -0.036444 -0.001081 -0.034672 Ang= -5.77 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) = -0.496558742324E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 8 0.002212800 0.002154228 0.001277884 2 6 -0.003603461 -0.000561350 0.000638085 3 8 -0.000484701 -0.001185903 -0.000509725 4 6 0.000450941 0.000678324 0.000630768 5 8 0.001569587 -0.000223176 -0.000982396 6 6 -0.008729161 -0.010071202 -0.003350382 7 1 -0.000165441 -0.000028759 0.000654411 8 6 0.009159702 0.011207660 -0.000468817 9 1 0.000096001 -0.001589383 0.001407440 10 6 0.001048628 -0.000240725 0.000817216 11 1 0.000104435 -0.000231529 0.000068810 12 1 -0.000148995 -0.001174838 -0.001095636 13 6 0.001937390 0.002612858 0.001411524 14 1 -0.001227912 -0.002928214 -0.000758899 15 1 -0.000553138 0.000559855 -0.000181880 16 6 -0.004349307 0.000305307 0.001766836 17 1 0.000113741 0.000159762 -0.000418829 18 6 -0.000619552 0.003133194 0.001592712 19 1 -0.000836576 -0.001603512 -0.001246327 20 6 0.001749172 -0.001752967 -0.001801205 21 1 -0.000126110 0.000146677 0.000157506 22 6 0.002491557 0.000775339 0.000850647 23 1 -0.000089600 -0.000141644 -0.000459743 ------------------------------------------------------------------- Cartesian Forces: Max 0.011207660 RMS 0.002746208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010827140 RMS 0.001221362 Search for a saddle point. Step number 43 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 18 25 26 27 32 36 39 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.36203 0.00149 0.00345 0.00761 0.00873 Eigenvalues --- 0.01089 0.01220 0.01484 0.01607 0.02110 Eigenvalues --- 0.02513 0.02561 0.02765 0.02984 0.03079 Eigenvalues --- 0.03348 0.03376 0.04310 0.04428 0.04608 Eigenvalues --- 0.06007 0.06826 0.07334 0.07566 0.07801 Eigenvalues --- 0.07977 0.08952 0.09491 0.10190 0.10803 Eigenvalues --- 0.10836 0.11274 0.11666 0.15751 0.18820 Eigenvalues --- 0.19907 0.20703 0.21656 0.22758 0.24389 Eigenvalues --- 0.29085 0.29569 0.33232 0.34358 0.37365 Eigenvalues --- 0.38470 0.39803 0.39947 0.40532 0.41215 Eigenvalues --- 0.41814 0.42472 0.43110 0.44251 0.46477 Eigenvalues --- 0.51576 0.58517 0.69421 0.72913 0.81300 Eigenvalues --- 0.92746 1.00770 1.09977 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R20 R22 1 -0.33253 -0.33065 0.29362 0.18946 0.18392 D27 R5 D31 R24 D18 1 -0.17666 -0.17237 -0.16556 -0.16491 0.14758 RFO step: Lambda0=1.374967278D-04 Lambda=-1.27473083D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04944420 RMS(Int)= 0.00139404 Iteration 2 RMS(Cart)= 0.00237654 RMS(Int)= 0.00042762 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00042761 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65675 0.00191 0.00000 0.00758 0.00765 2.66440 R2 2.66575 -0.00109 0.00000 -0.00117 -0.00124 2.66452 R3 2.30619 0.00128 0.00000 0.00022 0.00022 2.30641 R4 2.81009 -0.00070 0.00000 0.00280 0.00277 2.81286 R5 4.60050 -0.00066 0.00000 -0.03891 -0.03927 4.56122 R6 2.30589 0.00115 0.00000 0.00055 0.00055 2.30643 R7 2.80835 0.00182 0.00000 0.00616 0.00620 2.81455 R8 4.63664 0.00137 0.00000 -0.02029 -0.01993 4.61671 R9 2.06418 -0.00027 0.00000 0.00055 0.00055 2.06473 R10 2.68103 -0.01083 0.00000 -0.01770 -0.01768 2.66335 R11 2.06398 -0.00075 0.00000 0.00065 0.00065 2.06463 R12 2.12915 0.00009 0.00000 -0.00112 -0.00112 2.12803 R13 2.12091 0.00073 0.00000 0.00343 0.00344 2.12435 R14 2.87243 0.00035 0.00000 0.00251 0.00250 2.87493 R15 2.81463 0.00077 0.00000 0.00140 0.00142 2.81605 R16 2.12602 -0.00013 0.00000 -0.00256 -0.00259 2.12343 R17 2.13048 0.00004 0.00000 -0.00192 -0.00192 2.12856 R18 2.81190 0.00025 0.00000 0.00255 0.00253 2.81443 R19 2.08114 0.00024 0.00000 0.00138 0.00138 2.08253 R20 2.63304 -0.00297 0.00000 0.00016 0.00011 2.63315 R21 2.07715 0.00201 0.00000 0.00630 0.00630 2.08345 R22 2.63171 -0.00133 0.00000 0.00256 0.00261 2.63432 R23 2.07773 0.00008 0.00000 0.00009 0.00009 2.07782 R24 2.64459 0.00006 0.00000 -0.00399 -0.00399 2.64060 R25 2.07750 0.00003 0.00000 0.00011 0.00011 2.07761 A1 1.88280 -0.00109 0.00000 0.00087 0.00109 1.88389 A2 2.02520 0.00084 0.00000 0.00331 0.00370 2.02890 A3 1.90702 -0.00137 0.00000 -0.00523 -0.00551 1.90151 A4 1.42406 -0.00007 0.00000 0.06363 0.06285 1.48692 A5 2.35096 0.00053 0.00000 0.00197 0.00183 2.35278 A6 1.65008 -0.00058 0.00000 -0.04989 -0.04956 1.60052 A7 1.59817 0.00065 0.00000 0.00856 0.00875 1.60691 A8 2.02744 -0.00063 0.00000 -0.00499 -0.00355 2.02389 A9 1.90721 -0.00106 0.00000 -0.00266 -0.00321 1.90400 A10 1.70971 -0.00032 0.00000 -0.10172 -0.10196 1.60775 A11 2.34845 0.00171 0.00000 0.00782 0.00685 2.35530 A12 1.41850 0.00041 0.00000 0.08930 0.08954 1.50803 A13 1.60909 0.00062 0.00000 -0.00114 -0.00175 1.60733 A14 2.10608 -0.00040 0.00000 -0.00545 -0.00543 2.10065 A15 1.86162 0.00126 0.00000 0.00339 0.00339 1.86501 A16 2.19818 -0.00059 0.00000 -0.00052 -0.00046 2.19772 A17 1.86508 0.00225 0.00000 0.00526 0.00518 1.87026 A18 2.12436 -0.00221 0.00000 -0.02362 -0.02363 2.10073 A19 2.18424 0.00022 0.00000 0.01424 0.01436 2.19860 A20 1.85422 -0.00051 0.00000 -0.00004 -0.00023 1.85399 A21 1.90083 0.00021 0.00000 0.00452 0.00498 1.90581 A22 1.86730 0.00065 0.00000 0.00606 0.00599 1.87329 A23 1.91394 0.00123 0.00000 0.00352 0.00337 1.91730 A24 1.93408 -0.00031 0.00000 -0.00833 -0.00789 1.92619 A25 1.98784 -0.00124 0.00000 -0.00509 -0.00560 1.98224 A26 1.88640 0.00087 0.00000 -0.00978 -0.00958 1.87682 A27 1.95116 -0.00123 0.00000 -0.02658 -0.02650 1.92466 A28 1.89880 0.00047 0.00000 0.00554 0.00571 1.90451 A29 1.98062 0.00010 0.00000 -0.00042 -0.00053 1.98009 A30 1.83803 0.00083 0.00000 0.01571 0.01598 1.85400 A31 1.91261 0.00067 0.00000 0.01061 0.01021 1.92282 A32 1.87549 -0.00077 0.00000 -0.00276 -0.00282 1.87267 A33 1.81650 0.00144 0.00000 0.02705 0.02563 1.84213 A34 2.02528 -0.00039 0.00000 -0.00254 -0.00256 2.02272 A35 2.08158 0.00120 0.00000 0.00519 0.00517 2.08675 A36 2.10650 -0.00051 0.00000 -0.00309 -0.00303 2.10346 A37 2.01782 0.00020 0.00000 0.00328 0.00328 2.02110 A38 2.09322 0.00062 0.00000 -0.00172 -0.00179 2.09142 A39 2.10627 -0.00057 0.00000 -0.00400 -0.00397 2.10230 A40 2.10632 -0.00013 0.00000 0.00082 0.00083 2.10716 A41 2.06257 0.00060 0.00000 -0.00067 -0.00075 2.06182 A42 2.09949 -0.00042 0.00000 0.00192 0.00192 2.10141 A43 2.06521 -0.00071 0.00000 -0.00418 -0.00438 2.06084 A44 2.10748 0.00052 0.00000 0.00154 0.00157 2.10905 A45 2.10028 0.00011 0.00000 0.00044 0.00047 2.10075 D1 -3.12853 0.00003 0.00000 -0.02346 -0.02330 3.13136 D2 0.00762 0.00011 0.00000 -0.01653 -0.01661 -0.00899 D3 -1.54083 -0.00077 0.00000 -0.04896 -0.04840 -1.58923 D4 3.09743 0.00047 0.00000 0.04422 0.04399 3.14143 D5 -0.03196 -0.00015 0.00000 0.03230 0.03212 0.00016 D6 1.62880 0.00022 0.00000 -0.00638 -0.00634 1.62246 D7 0.02045 0.00011 0.00000 -0.00581 -0.00568 0.01477 D8 2.69849 0.00083 0.00000 -0.00858 -0.00823 2.69025 D9 -3.12803 0.00021 0.00000 0.00296 0.00278 -3.12525 D10 -0.44999 0.00093 0.00000 0.00018 0.00022 -0.44977 D11 1.44536 0.00029 0.00000 0.06472 0.06390 1.50926 D12 -2.15979 0.00102 0.00000 0.06195 0.06134 -2.09845 D13 1.98743 -0.00041 0.00000 -0.08439 -0.08331 1.90412 D14 -2.27675 0.00051 0.00000 -0.07368 -0.07424 -2.35100 D15 0.08077 0.00107 0.00000 -0.07641 -0.07638 0.00439 D16 -2.62321 -0.00009 0.00000 -0.03117 -0.03119 -2.65440 D17 0.04472 0.00028 0.00000 -0.03578 -0.03560 0.00912 D18 0.53375 -0.00083 0.00000 -0.04602 -0.04614 0.48761 D19 -3.08151 -0.00046 0.00000 -0.05064 -0.05055 -3.13206 D20 1.92829 0.00013 0.00000 0.07770 0.07790 2.00619 D21 -1.68697 0.00050 0.00000 0.07308 0.07349 -1.61348 D22 -1.66507 -0.00102 0.00000 -0.09640 -0.09835 -1.76343 D23 2.60395 -0.00045 0.00000 -0.10918 -0.10679 2.49716 D24 0.25148 -0.00203 0.00000 -0.10855 -0.10901 0.14247 D25 -0.03849 -0.00024 0.00000 0.02452 0.02435 -0.01413 D26 -2.69625 -0.00020 0.00000 0.04038 0.04020 -2.65605 D27 2.59716 0.00026 0.00000 0.01795 0.01797 2.61513 D28 -0.06061 0.00030 0.00000 0.03380 0.03382 -0.02679 D29 2.66383 -0.00002 0.00000 0.04617 0.04698 2.71082 D30 -1.56774 0.00058 0.00000 0.05329 0.05448 -1.51326 D31 0.64156 -0.00035 0.00000 0.04325 0.04403 0.68559 D32 1.94554 0.00039 0.00000 0.04158 0.04200 1.98754 D33 -0.07692 -0.00020 0.00000 0.03425 0.03433 -0.04259 D34 -2.16364 0.00039 0.00000 0.03417 0.03427 -2.12937 D35 -0.07673 0.00020 0.00000 0.03714 0.03757 -0.03916 D36 -2.09919 -0.00039 0.00000 0.02981 0.02990 -2.06929 D37 2.09727 0.00020 0.00000 0.02972 0.02984 2.12712 D38 -2.25526 0.00057 0.00000 0.04916 0.04947 -2.20578 D39 2.00547 -0.00003 0.00000 0.04183 0.04180 2.04727 D40 -0.08125 0.00056 0.00000 0.04175 0.04175 -0.03951 D41 -1.16777 -0.00019 0.00000 -0.02442 -0.02431 -1.19208 D42 1.59463 0.00035 0.00000 -0.03199 -0.03193 1.56270 D43 0.84637 -0.00059 0.00000 -0.02536 -0.02532 0.82105 D44 -2.67441 -0.00004 0.00000 -0.03294 -0.03294 -2.70736 D45 3.01410 -0.00014 0.00000 -0.03116 -0.03125 2.98285 D46 -0.50669 0.00041 0.00000 -0.03873 -0.03887 -0.54556 D47 1.33234 -0.00079 0.00000 0.07296 0.07266 1.40501 D48 -2.89168 -0.00037 0.00000 0.07511 0.07493 -2.81675 D49 -0.87911 -0.00052 0.00000 0.08512 0.08517 -0.79394 D50 -2.91050 0.00033 0.00000 -0.02091 -0.02084 -2.93134 D51 0.62076 -0.00034 0.00000 -0.01897 -0.01896 0.60180 D52 -0.71582 -0.00069 0.00000 -0.04801 -0.04824 -0.76406 D53 2.81544 -0.00136 0.00000 -0.04607 -0.04636 2.76908 D54 1.27272 0.00021 0.00000 -0.02571 -0.02573 1.24699 D55 -1.47921 -0.00046 0.00000 -0.02376 -0.02385 -1.50306 D56 -0.58706 -0.00004 0.00000 -0.01090 -0.01098 -0.59804 D57 2.70715 0.00058 0.00000 0.00538 0.00539 2.71253 D58 2.96269 -0.00079 0.00000 -0.00911 -0.00924 2.95345 D59 -0.02629 -0.00017 0.00000 0.00717 0.00713 -0.01916 D60 -2.73460 -0.00027 0.00000 0.02316 0.02321 -2.71139 D61 0.59046 -0.00057 0.00000 0.01022 0.01030 0.60076 D62 0.00840 0.00049 0.00000 0.01682 0.01684 0.02524 D63 -2.94973 0.00019 0.00000 0.00388 0.00393 -2.94580 D64 -0.03125 0.00053 0.00000 0.01519 0.01524 -0.01601 D65 2.95838 -0.00005 0.00000 -0.00092 -0.00095 2.95743 D66 -2.99012 0.00020 0.00000 0.00241 0.00249 -2.98763 D67 -0.00049 -0.00038 0.00000 -0.01369 -0.01370 -0.01419 Item Value Threshold Converged? Maximum Force 0.010827 0.000450 NO RMS Force 0.001221 0.000300 NO Maximum Displacement 0.201012 0.001800 NO RMS Displacement 0.049061 0.001200 NO Predicted change in Energy=-6.766259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.890754 0.638691 -3.497065 2 6 0 -10.221976 0.203418 -3.659268 3 8 0 -10.393839 -1.004241 -3.699828 4 6 0 -8.893024 2.048656 -3.487124 5 8 0 -7.804298 2.583757 -3.352987 6 6 0 -10.291373 2.534701 -3.650449 7 1 0 -10.488248 3.505546 -4.111416 8 6 0 -11.112524 1.393096 -3.744310 9 1 0 -12.067879 1.331303 -4.270766 10 6 0 -10.960813 1.061318 -0.931139 11 1 0 -11.357495 0.793224 0.088115 12 1 0 -10.302699 0.206392 -1.246925 13 6 0 -10.137422 2.336413 -0.827928 14 1 0 -9.057226 2.121486 -1.050682 15 1 0 -10.171170 2.712510 0.233278 16 6 0 -10.633511 3.434747 -1.702953 17 1 0 -9.959376 4.298650 -1.819882 18 6 0 -12.131205 1.180061 -1.845875 19 1 0 -12.661951 0.240178 -2.070527 20 6 0 -12.775593 2.407579 -1.991685 21 1 0 -13.827156 2.455923 -2.309261 22 6 0 -12.001996 3.569503 -1.928034 23 1 0 -12.434194 4.540934 -2.207792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409938 0.000000 3 O 2.235979 1.220501 0.000000 4 C 1.410002 2.280493 3.408499 0.000000 5 O 2.232583 3.406609 4.438439 1.220512 0.000000 6 C 2.362226 2.332332 3.540769 1.489393 2.505280 7 H 3.338903 3.343559 4.529514 2.248779 2.937430 8 C 2.359347 1.488502 2.503140 2.328536 3.537678 9 H 3.342522 2.247980 2.929701 3.347894 4.537519 10 C 3.323813 2.953737 3.500518 3.432732 4.259901 11 H 4.354562 3.959817 4.302095 4.520184 5.260456 12 H 2.691394 2.413695 2.736909 3.224843 4.040961 13 C 3.400109 3.545886 4.412882 2.950027 3.446821 14 H 2.865516 3.440981 4.309835 2.443055 2.661603 15 H 4.455968 4.631419 5.416008 3.989456 4.298833 16 C 3.751529 3.799739 4.873353 2.851983 3.383968 17 H 4.165357 4.497024 5.643014 2.996544 3.152084 18 C 3.676960 2.808448 3.350635 3.732824 4.792064 19 H 4.051635 2.911859 3.057373 4.413858 5.543812 20 C 4.526269 3.762993 4.497890 4.176063 5.157321 21 H 5.392706 4.460226 5.068932 5.089094 6.113961 22 C 4.553169 4.182842 5.161837 3.795977 4.541240 23 H 5.426389 5.080820 6.094110 4.515310 5.155381 6 7 8 9 10 6 C 0.000000 7 H 1.092608 0.000000 8 C 1.409383 2.233144 0.000000 9 H 2.233593 2.692204 1.092556 0.000000 10 C 3.164435 4.038778 2.836728 3.528682 0.000000 11 H 4.259838 5.074282 3.886816 4.449047 1.126104 12 H 3.346353 4.373118 2.881148 3.677622 1.124159 13 C 2.833663 3.503034 3.216514 4.073088 1.521346 14 H 2.907345 3.651238 3.465607 4.478545 2.182176 15 H 3.889653 4.427845 4.295138 5.078548 2.169295 16 C 2.172529 2.413878 2.926591 3.616014 2.517139 17 H 2.563731 2.481904 3.670888 4.388368 3.503293 18 C 2.911447 3.638663 2.164984 2.430428 1.490187 19 H 3.657954 4.421859 2.555679 2.526762 2.205979 20 C 2.989818 3.306167 2.620433 2.617907 2.496117 21 H 3.782427 3.936721 3.249338 2.864843 3.472760 22 C 2.638894 2.657571 2.970988 3.240721 2.892897 23 H 3.270767 2.912476 3.743873 3.832985 3.988536 11 12 13 14 15 11 H 0.000000 12 H 1.799805 0.000000 13 C 2.170056 2.177124 0.000000 14 H 2.890048 2.292880 1.123671 0.000000 15 H 2.260995 2.913577 1.126386 1.799649 0.000000 16 C 3.272571 3.277145 1.489332 2.152855 2.117635 17 H 4.228854 4.146412 2.205912 2.479029 2.603107 18 C 2.118628 2.156434 2.519630 3.311791 3.242378 19 H 2.582092 2.499106 3.508775 4.192069 4.198087 20 C 2.990436 3.393390 2.884327 3.846244 3.438963 21 H 3.822460 4.314017 3.977784 4.944502 4.460557 22 C 3.491126 3.829104 2.491461 3.396788 2.959329 23 H 4.525019 4.924915 3.469740 4.312371 3.797794 16 17 18 19 20 16 C 0.000000 17 H 1.102025 0.000000 18 C 2.710558 3.800410 0.000000 19 H 3.801967 4.882410 1.102515 0.000000 20 C 2.393106 3.396579 1.394022 2.171810 0.000000 21 H 3.394860 4.312176 2.172280 2.514801 1.099534 22 C 1.393403 2.171555 2.394343 3.397094 1.397344 23 H 2.172780 2.516725 3.393855 4.308969 2.171280 21 22 23 21 H 0.000000 22 C 2.171774 0.000000 23 H 2.509563 1.099426 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 8 0 -2.085034 -0.043023 0.264890 2 6 0 -1.457425 1.119248 -0.228224 3 8 0 -1.944568 2.183651 0.117261 4 6 0 -1.395227 -1.160304 -0.248877 5 8 0 -1.820964 -2.252980 0.089439 6 6 0 -0.275331 -0.687835 -1.109630 7 1 0 0.086503 -1.306780 -1.934115 8 6 0 -0.307811 0.720972 -1.085780 9 1 0 0.045880 1.384541 -1.878407 10 6 0 0.922313 0.699057 1.470260 11 1 0 1.610104 1.081833 2.275577 12 1 0 -0.116887 1.000152 1.775447 13 6 0 1.022869 -0.817593 1.405819 14 1 0 0.049952 -1.285900 1.716880 15 1 0 1.792892 -1.168224 2.149370 16 6 0 1.434076 -1.328037 0.068483 17 1 0 1.322057 -2.413168 -0.087725 18 6 0 1.306310 1.376330 0.199628 19 1 0 1.100250 2.458340 0.151318 20 6 0 2.270943 0.803183 -0.627586 21 1 0 2.855903 1.423333 -1.322001 22 6 0 2.330230 -0.590869 -0.702920 23 1 0 2.952187 -1.080239 -1.466087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199454 0.8805585 0.6752862 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 470.5215090176 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 0.020914 0.000551 0.019878 Ang= 3.31 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) = -0.503167563888E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 8 -0.000680622 -0.000225026 0.000336581 2 6 0.000413694 0.000787874 0.000033570 3 8 0.000269034 0.000255600 0.000003144 4 6 -0.000464035 0.000025508 0.000057920 5 8 -0.000077602 0.000240591 -0.000250759 6 6 0.001305671 0.000227145 -0.000131213 7 1 0.000071599 0.000090687 0.000081175 8 6 -0.000259289 -0.001228849 -0.000035288 9 1 -0.000012797 -0.000031239 -0.000160656 10 6 0.000046194 -0.000438707 -0.000029862 11 1 -0.000040042 0.000086069 0.000013515 12 1 -0.000294327 -0.000175025 -0.000155891 13 6 0.000216243 0.000488602 0.000234328 14 1 0.000047217 -0.000409216 -0.000310220 15 1 0.000024080 0.000067243 -0.000008368 16 6 0.000790768 -0.000052434 -0.000005350 17 1 0.000077488 0.000047987 -0.000104535 18 6 0.000111404 -0.000623940 0.000216334 19 1 0.000017585 0.000009908 0.000086754 20 6 -0.000282080 0.001159922 0.000106444 21 1 0.000041577 0.000038033 -0.000128959 22 6 -0.001277153 -0.000380965 -0.000025113 23 1 -0.000044606 0.000040234 0.000176450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305671 RMS 0.000392545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001361989 RMS 0.000295948 Search for a saddle point. Step number 44 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 17 18 19 24 25 27 28 29 31 32 33 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.36414 0.00029 0.00510 0.00715 0.00945 Eigenvalues --- 0.01039 0.01261 0.01385 0.01650 0.02144 Eigenvalues --- 0.02513 0.02586 0.02742 0.02927 0.03070 Eigenvalues --- 0.03342 0.03396 0.04272 0.04433 0.04614 Eigenvalues --- 0.06000 0.06823 0.07371 0.07586 0.07824 Eigenvalues --- 0.07990 0.08960 0.09481 0.10186 0.10790 Eigenvalues --- 0.10909 0.11340 0.11706 0.15698 0.18899 Eigenvalues --- 0.19923 0.20846 0.21713 0.22814 0.24411 Eigenvalues --- 0.29093 0.29638 0.33344 0.34429 0.37423 Eigenvalues --- 0.38529 0.39807 0.39954 0.40541 0.41237 Eigenvalues --- 0.41858 0.42482 0.43120 0.44345 0.46497 Eigenvalues --- 0.51744 0.58573 0.69460 0.72971 0.81908 Eigenvalues --- 0.93166 1.00784 1.09989 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R5 R20 1 -0.34905 -0.31937 0.29821 -0.20565 0.19189 R22 R24 D27 D31 D60 1 0.18657 -0.16684 -0.16326 -0.16034 0.14207 RFO step: Lambda0=1.728847458D-06 Lambda=-4.65340890D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08486535 RMS(Int)= 0.00413881 Iteration 2 RMS(Cart)= 0.00713220 RMS(Int)= 0.00122237 Iteration 3 RMS(Cart)= 0.00003531 RMS(Int)= 0.00122217 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00122217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66440 -0.00062 0.00000 -0.00234 -0.00364 2.66075 R2 2.66452 -0.00008 0.00000 0.00006 -0.00129 2.66323 R3 2.30641 -0.00029 0.00000 0.00032 0.00032 2.30673 R4 2.81286 -0.00067 0.00000 -0.00945 -0.00941 2.80345 R5 4.56122 0.00013 0.00000 0.07813 0.07770 4.63892 R6 2.30643 0.00001 0.00000 0.00051 0.00051 2.30694 R7 2.81455 -0.00085 0.00000 -0.01044 -0.01050 2.80405 R8 4.61671 -0.00004 0.00000 -0.09792 -0.09749 4.51922 R9 2.06473 0.00003 0.00000 0.00081 0.00081 2.06554 R10 2.66335 0.00085 0.00000 0.01271 0.01269 2.67604 R11 2.06463 0.00009 0.00000 0.00009 0.00009 2.06472 R12 2.12803 0.00001 0.00000 0.00040 0.00040 2.12843 R13 2.12435 0.00020 0.00000 -0.00091 -0.00037 2.12398 R14 2.87493 0.00040 0.00000 0.00106 0.00304 2.87796 R15 2.81605 0.00011 0.00000 -0.00211 -0.00200 2.81405 R16 2.12343 0.00031 0.00000 -0.00020 0.00041 2.12384 R17 2.12856 0.00001 0.00000 -0.00133 -0.00133 2.12723 R18 2.81443 0.00017 0.00000 0.00317 0.00330 2.81773 R19 2.08253 0.00010 0.00000 0.00149 0.00149 2.08401 R20 2.63315 0.00104 0.00000 0.01239 0.01224 2.64539 R21 2.08345 -0.00003 0.00000 -0.00063 -0.00063 2.08282 R22 2.63432 0.00085 0.00000 0.00757 0.00742 2.64174 R23 2.07782 0.00000 0.00000 -0.00015 -0.00015 2.07767 R24 2.64060 -0.00055 0.00000 -0.00746 -0.00778 2.63282 R25 2.07761 0.00001 0.00000 0.00026 0.00026 2.07787 A1 1.88389 0.00015 0.00000 -0.00203 -0.00135 1.88253 A2 2.02890 -0.00025 0.00000 -0.01349 -0.01218 2.01672 A3 1.90151 0.00015 0.00000 0.00761 0.00732 1.90882 A4 1.48692 -0.00004 0.00000 0.12601 0.12266 1.60957 A5 2.35278 0.00010 0.00000 0.00589 0.00484 2.35762 A6 1.60052 -0.00016 0.00000 -0.11111 -0.10873 1.49179 A7 1.60691 0.00029 0.00000 0.00995 0.00938 1.61630 A8 2.02389 0.00017 0.00000 0.00695 0.00878 2.03267 A9 1.90400 -0.00003 0.00000 -0.00090 -0.00131 1.90269 A10 1.60775 -0.00039 0.00000 -0.13783 -0.13991 1.46784 A11 2.35530 -0.00014 0.00000 -0.00604 -0.00765 2.34765 A12 1.50803 0.00001 0.00000 0.12158 0.12398 1.63201 A13 1.60733 0.00037 0.00000 -0.00207 -0.00302 1.60432 A14 2.10065 -0.00009 0.00000 -0.00519 -0.00503 2.09562 A15 1.86501 -0.00005 0.00000 0.00466 0.00422 1.86923 A16 2.19772 0.00014 0.00000 -0.00066 0.00007 2.19779 A17 1.87026 -0.00022 0.00000 -0.00874 -0.00920 1.86106 A18 2.10073 0.00008 0.00000 0.00614 0.00617 2.10690 A19 2.19860 0.00011 0.00000 -0.00124 -0.00043 2.19817 A20 1.85399 -0.00001 0.00000 0.00883 0.00804 1.86203 A21 1.90581 0.00020 0.00000 -0.00191 -0.00159 1.90422 A22 1.87329 -0.00031 0.00000 -0.00510 -0.00466 1.86863 A23 1.91730 -0.00041 0.00000 -0.00763 -0.00478 1.91252 A24 1.92619 0.00051 0.00000 0.00864 0.00755 1.93374 A25 1.98224 0.00002 0.00000 -0.00207 -0.00384 1.97840 A26 1.87682 0.00136 0.00000 -0.04416 -0.04462 1.83220 A27 1.92466 -0.00020 0.00000 -0.01060 -0.00780 1.91685 A28 1.90451 0.00020 0.00000 0.00284 0.00300 1.90751 A29 1.98009 -0.00008 0.00000 0.00449 0.00303 1.98312 A30 1.85400 -0.00011 0.00000 0.00728 0.00679 1.86079 A31 1.92282 0.00037 0.00000 -0.00127 -0.00271 1.92010 A32 1.87267 -0.00019 0.00000 -0.00216 -0.00173 1.87094 A33 1.84213 0.00129 0.00000 0.05664 0.05522 1.89735 A34 2.02272 0.00004 0.00000 0.00112 0.00123 2.02394 A35 2.08675 -0.00012 0.00000 0.00049 0.00047 2.08722 A36 2.10346 0.00004 0.00000 -0.00087 -0.00096 2.10250 A37 2.02110 -0.00006 0.00000 0.00459 0.00473 2.02583 A38 2.09142 -0.00001 0.00000 -0.00706 -0.00712 2.08430 A39 2.10230 0.00004 0.00000 0.00237 0.00230 2.10460 A40 2.10716 0.00008 0.00000 0.00142 0.00156 2.10872 A41 2.06182 -0.00006 0.00000 -0.00016 -0.00046 2.06136 A42 2.10141 -0.00003 0.00000 -0.00069 -0.00049 2.10091 A43 2.06084 0.00007 0.00000 0.00094 0.00065 2.06149 A44 2.10905 -0.00003 0.00000 -0.00397 -0.00384 2.10520 A45 2.10075 -0.00004 0.00000 0.00403 0.00421 2.10495 D1 3.13136 -0.00007 0.00000 0.01260 0.01364 -3.13819 D2 -0.00899 0.00004 0.00000 0.00485 0.00527 -0.00372 D3 -1.58923 -0.00024 0.00000 -0.04825 -0.04721 -1.63644 D4 3.14143 0.00008 0.00000 0.03823 0.03738 -3.10438 D5 0.00016 0.00000 0.00000 0.02012 0.01976 0.01992 D6 1.62246 0.00026 0.00000 -0.03015 -0.03172 1.59074 D7 0.01477 -0.00007 0.00000 -0.02923 -0.02924 -0.01447 D8 2.69025 -0.00010 0.00000 -0.03733 -0.03637 2.65388 D9 -3.12525 0.00006 0.00000 -0.03902 -0.03992 3.11801 D10 -0.44977 0.00004 0.00000 -0.04711 -0.04705 -0.49682 D11 1.50926 -0.00001 0.00000 0.10748 0.10424 1.61349 D12 -2.09845 -0.00004 0.00000 0.09938 0.09711 -2.00134 D13 1.90412 0.00008 0.00000 -0.14309 -0.13833 1.76579 D14 -2.35100 -0.00016 0.00000 -0.14889 -0.15123 -2.50223 D15 0.00439 -0.00005 0.00000 -0.15116 -0.14992 -0.14553 D16 -2.65440 -0.00008 0.00000 -0.03643 -0.03719 -2.69159 D17 0.00912 -0.00005 0.00000 -0.03848 -0.03820 -0.02908 D18 0.48761 -0.00018 0.00000 -0.05944 -0.05932 0.42828 D19 -3.13206 -0.00015 0.00000 -0.06149 -0.06033 3.09079 D20 2.00619 0.00020 0.00000 0.11038 0.11197 2.11816 D21 -1.61348 0.00023 0.00000 0.10834 0.11097 -1.50251 D22 -1.76343 -0.00011 0.00000 -0.15070 -0.15585 -1.91927 D23 2.49716 -0.00030 0.00000 -0.16611 -0.16243 2.33473 D24 0.14247 -0.00014 0.00000 -0.15882 -0.16069 -0.01822 D25 -0.01413 0.00007 0.00000 0.04006 0.03991 0.02578 D26 -2.65605 0.00012 0.00000 0.04639 0.04546 -2.61060 D27 2.61513 0.00002 0.00000 0.03640 0.03713 2.65226 D28 -0.02679 0.00007 0.00000 0.04273 0.04268 0.01589 D29 2.71082 0.00049 0.00000 0.11585 0.11661 2.82743 D30 -1.51326 0.00051 0.00000 0.11458 0.11674 -1.39651 D31 0.68559 0.00061 0.00000 0.11260 0.11374 0.79933 D32 1.98754 -0.00009 0.00000 0.10768 0.10880 2.09634 D33 -0.04259 0.00003 0.00000 0.10326 0.10332 0.06072 D34 -2.12937 0.00018 0.00000 0.10111 0.10145 -2.02792 D35 -0.03916 0.00003 0.00000 0.10245 0.10274 0.06358 D36 -2.06929 0.00016 0.00000 0.09803 0.09725 -1.97204 D37 2.12712 0.00031 0.00000 0.09589 0.09538 2.22250 D38 -2.20578 -0.00033 0.00000 0.09851 0.09932 -2.10646 D39 2.04727 -0.00021 0.00000 0.09409 0.09383 2.14111 D40 -0.03951 -0.00006 0.00000 0.09195 0.09196 0.05246 D41 -1.19208 0.00001 0.00000 -0.07758 -0.07743 -1.26951 D42 1.56270 -0.00007 0.00000 -0.07720 -0.07707 1.48563 D43 0.82105 0.00009 0.00000 -0.06544 -0.06654 0.75451 D44 -2.70736 0.00000 0.00000 -0.06506 -0.06618 -2.77354 D45 2.98285 -0.00004 0.00000 -0.07034 -0.06987 2.91298 D46 -0.54556 -0.00012 0.00000 -0.06996 -0.06951 -0.61507 D47 1.40501 -0.00025 0.00000 0.12381 0.12216 1.52717 D48 -2.81675 -0.00018 0.00000 0.12578 0.12547 -2.69128 D49 -0.79394 -0.00028 0.00000 0.12660 0.12579 -0.66815 D50 -2.93134 0.00005 0.00000 -0.05643 -0.05691 -2.98825 D51 0.60180 0.00016 0.00000 -0.05818 -0.05865 0.54315 D52 -0.76406 0.00002 0.00000 -0.06806 -0.06704 -0.83110 D53 2.76908 0.00013 0.00000 -0.06981 -0.06877 2.70031 D54 1.24699 -0.00003 0.00000 -0.06128 -0.06136 1.18563 D55 -1.50306 0.00009 0.00000 -0.06303 -0.06310 -1.56615 D56 -0.59804 -0.00021 0.00000 -0.01462 -0.01426 -0.61230 D57 2.71253 -0.00017 0.00000 -0.02174 -0.02160 2.69094 D58 2.95345 -0.00008 0.00000 -0.01692 -0.01659 2.93686 D59 -0.01916 -0.00005 0.00000 -0.02403 -0.02392 -0.04308 D60 -2.71139 0.00004 0.00000 0.00167 0.00152 -2.70987 D61 0.60076 0.00012 0.00000 -0.00210 -0.00249 0.59827 D62 0.02524 -0.00007 0.00000 0.00242 0.00230 0.02754 D63 -2.94580 0.00001 0.00000 -0.00135 -0.00171 -2.94751 D64 -0.01601 0.00005 0.00000 0.04495 0.04493 0.02892 D65 2.95743 0.00002 0.00000 0.05123 0.05146 3.00889 D66 -2.98763 0.00012 0.00000 0.04098 0.04073 -2.94690 D67 -0.01419 0.00009 0.00000 0.04726 0.04726 0.03307 Item Value Threshold Converged? Maximum Force 0.001362 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.287603 0.001800 NO RMS Displacement 0.084890 0.001200 NO Predicted change in Energy=-3.554398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.826236 0.729102 -3.478591 2 6 0 -10.136734 0.228932 -3.600728 3 8 0 -10.241646 -0.986722 -3.565857 4 6 0 -8.893443 2.135703 -3.534649 5 8 0 -7.830352 2.733611 -3.483167 6 6 0 -10.312560 2.546842 -3.671921 7 1 0 -10.563182 3.501805 -4.140929 8 6 0 -11.085071 1.361735 -3.735842 9 1 0 -12.028026 1.239026 -4.273950 10 6 0 -11.036862 1.038466 -0.908160 11 1 0 -11.469508 0.858823 0.116111 12 1 0 -10.427969 0.129386 -1.165288 13 6 0 -10.131430 2.262059 -0.859201 14 1 0 -9.086246 1.975017 -1.156388 15 1 0 -10.072853 2.639236 0.199792 16 6 0 -10.609740 3.393541 -1.704357 17 1 0 -9.911975 4.239965 -1.817876 18 6 0 -12.183305 1.189619 -1.846418 19 1 0 -12.735614 0.267163 -2.088964 20 6 0 -12.788475 2.440969 -1.995277 21 1 0 -13.831845 2.525698 -2.331435 22 6 0 -11.983414 3.574408 -1.904289 23 1 0 -12.389237 4.569463 -2.137120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408010 0.000000 3 O 2.225995 1.220671 0.000000 4 C 1.409321 2.277260 3.401200 0.000000 5 O 2.238272 3.406852 4.434192 1.220782 0.000000 6 C 2.355996 2.325659 3.535867 1.483837 2.496371 7 H 3.338196 3.344454 4.536625 2.240946 2.913954 8 C 2.359818 1.483523 2.501102 2.332968 3.541057 9 H 3.338275 2.247333 2.940495 3.343083 4.525438 10 C 3.404363 2.952202 3.434692 3.563231 4.448133 11 H 4.463810 3.998492 4.297740 4.646997 5.450972 12 H 2.876905 2.454810 2.653893 3.463228 4.347663 13 C 3.303739 3.413151 4.229978 2.950695 3.521721 14 H 2.648119 3.182316 3.989034 2.391468 2.750752 15 H 4.328183 4.500844 5.230314 3.948494 4.312993 16 C 3.664427 3.719504 4.773613 2.806742 3.365214 17 H 4.032736 4.395164 5.521085 2.900454 3.061935 18 C 3.761114 2.861639 3.385702 3.816856 4.900108 19 H 4.174648 3.006837 3.158057 4.510402 5.664694 20 C 4.563994 3.808189 4.549959 4.199300 5.184827 21 H 5.440574 4.532116 5.172081 5.097807 6.114542 22 C 4.532324 4.180949 5.157371 3.778341 4.521915 23 H 5.407670 5.104520 6.125735 4.482951 5.095648 6 7 8 9 10 6 C 0.000000 7 H 1.093039 0.000000 8 C 1.416099 2.239724 0.000000 9 H 2.239563 2.698820 1.092603 0.000000 10 C 3.230818 4.091847 2.846508 3.514424 0.000000 11 H 4.305476 5.092070 3.903621 4.441749 1.126315 12 H 3.484340 4.499548 2.925443 3.668142 1.123962 13 C 2.832897 3.534561 3.161499 4.037844 1.522953 14 H 2.856351 3.663319 3.320391 4.349132 2.177992 15 H 3.880227 4.452675 4.259790 5.079140 2.172404 16 C 2.162527 2.439421 2.912234 3.640917 2.522448 17 H 2.542562 2.523000 3.652254 4.417647 3.513197 18 C 2.945200 3.638102 2.192183 2.432996 1.489129 19 H 3.684274 4.403740 2.575769 2.493865 2.207932 20 C 2.992072 3.268199 2.663812 2.686131 2.493388 21 H 3.765994 3.861504 3.297262 2.946634 3.471239 22 C 2.640486 2.650451 3.009573 3.327355 2.884308 23 H 3.280122 2.913696 3.813958 3.973452 3.975827 11 12 13 14 15 11 H 0.000000 12 H 1.805233 0.000000 13 C 2.170428 2.174838 0.000000 14 H 2.923197 2.281810 1.123887 0.000000 15 H 2.264403 2.879045 1.125682 1.803830 0.000000 16 C 3.236990 3.313359 1.491080 2.152560 2.117311 17 H 4.195038 4.193922 2.208921 2.499876 2.580543 18 C 2.114344 2.160842 2.516926 3.268756 3.277556 19 H 2.610640 2.489455 3.503384 4.135741 4.237385 20 C 2.949715 3.406506 2.895266 3.824571 3.497462 21 H 3.788085 4.323029 3.991246 4.919827 4.533213 22 C 3.423524 3.851455 2.498862 3.392784 2.991980 23 H 4.437544 4.950284 3.472014 4.313089 3.814783 16 17 18 19 20 16 C 0.000000 17 H 1.102813 0.000000 18 C 2.711745 3.803205 0.000000 19 H 3.800198 4.881555 1.102179 0.000000 20 C 2.395603 3.397368 1.397950 2.176465 0.000000 21 H 3.395341 4.309042 2.176702 2.522200 1.099456 22 C 1.399881 2.177451 2.393851 3.396730 1.393229 23 H 2.176393 2.519388 3.398567 4.316488 2.170252 21 22 23 21 H 0.000000 22 C 2.167705 0.000000 23 H 2.509153 1.099562 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 8 0 -2.079388 0.075456 0.274136 2 6 0 -1.376031 1.172720 -0.258585 3 8 0 -1.780792 2.272920 0.081660 4 6 0 -1.479173 -1.101800 -0.215756 5 8 0 -1.995619 -2.155903 0.119591 6 6 0 -0.327420 -0.735199 -1.076478 7 1 0 0.005279 -1.415077 -1.865028 8 6 0 -0.275527 0.679204 -1.122399 9 1 0 0.091037 1.280792 -1.957566 10 6 0 1.045765 0.829180 1.394406 11 1 0 1.833097 1.164598 2.126655 12 1 0 0.083006 1.315525 1.710403 13 6 0 0.903069 -0.684943 1.474732 14 1 0 -0.148626 -0.953820 1.765876 15 1 0 1.573172 -1.078979 2.288893 16 6 0 1.279485 -1.388270 0.214985 17 1 0 1.050009 -2.466267 0.176802 18 6 0 1.465537 1.312033 0.049731 19 1 0 1.367906 2.395370 -0.128171 20 6 0 2.352635 0.543597 -0.709761 21 1 0 2.985773 1.009472 -1.478461 22 6 0 2.269520 -0.843668 -0.611395 23 1 0 2.858567 -1.488535 -1.279383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218772 0.8768626 0.6732509 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 470.3002520458 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998734 0.034931 -0.000182 0.036195 Ang= 5.77 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) = -0.500219489632E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-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 8 0.002727023 0.001852115 0.000511093 2 6 -0.000168330 -0.003633475 0.000974641 3 8 -0.001031130 -0.001396382 -0.000597510 4 6 0.002749490 -0.000289404 -0.001170769 5 8 0.000128679 -0.000936546 0.000871502 6 6 -0.006713149 -0.001880315 0.000536072 7 1 -0.000646798 -0.000212052 0.000390692 8 6 0.000331175 0.006546870 0.001842407 9 1 0.000130798 0.000147877 0.000758116 10 6 0.000462320 0.001461533 -0.000128568 11 1 0.000350779 -0.000477121 0.000004397 12 1 -0.001030475 -0.000288149 -0.000402705 13 6 -0.000632285 0.001086899 -0.000918924 14 1 0.000320697 0.000093770 0.000794607 15 1 0.000169507 -0.000368595 0.000137547 16 6 -0.003559001 -0.000194672 -0.001622125 17 1 -0.000497382 -0.000167381 0.000615820 18 6 0.000051597 0.002402688 -0.002693369 19 1 0.000141393 0.000408649 0.000005984 20 6 0.000845657 -0.005173001 -0.000125479 21 1 -0.000104803 -0.000303764 0.000323130 22 6 0.005761422 0.001494094 0.000514027 23 1 0.000212818 -0.000173637 -0.000620588 ------------------------------------------------------------------- Cartesian Forces: Max 0.006713149 RMS 0.001850435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009252153 RMS 0.001740182 Search for a saddle point. Step number 45 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 12 15 16 17 20 22 23 24 28 29 30 31 33 34 35 37 38 39 40 41 42 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.37358 0.00159 0.00385 0.00626 0.00826 Eigenvalues --- 0.01140 0.01218 0.01492 0.01622 0.02143 Eigenvalues --- 0.02487 0.02571 0.02775 0.02930 0.03071 Eigenvalues --- 0.03328 0.03407 0.04264 0.04404 0.04590 Eigenvalues --- 0.06007 0.06781 0.07396 0.07608 0.07823 Eigenvalues --- 0.08009 0.08955 0.09445 0.10200 0.10803 Eigenvalues --- 0.10998 0.11427 0.11728 0.15657 0.19138 Eigenvalues --- 0.19934 0.20930 0.21758 0.22837 0.24491 Eigenvalues --- 0.29108 0.29714 0.33474 0.34530 0.37472 Eigenvalues --- 0.38630 0.39814 0.39958 0.40516 0.41288 Eigenvalues --- 0.41905 0.42504 0.43121 0.44523 0.46520 Eigenvalues --- 0.51993 0.58583 0.69493 0.73047 0.82594 Eigenvalues --- 0.93835 1.00800 1.10003 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R20 R22 1 -0.36608 -0.32072 0.29747 0.19169 0.18842 R5 R8 R24 D27 D31 1 -0.18026 -0.16844 -0.16791 -0.16427 -0.15305 RFO step: Lambda0=1.631945046D-04 Lambda=-9.39788164D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03591287 RMS(Int)= 0.00071536 Iteration 2 RMS(Cart)= 0.00113800 RMS(Int)= 0.00022817 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00022817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66075 0.00259 0.00000 0.00374 0.00346 2.66422 R2 2.66323 -0.00005 0.00000 0.00037 0.00015 2.66338 R3 2.30673 0.00146 0.00000 -0.00027 -0.00027 2.30647 R4 2.80345 0.00359 0.00000 0.01000 0.01000 2.81345 R5 4.63892 -0.00283 0.00000 -0.05538 -0.05549 4.58343 R6 2.30694 -0.00031 0.00000 -0.00061 -0.00061 2.30633 R7 2.80405 0.00467 0.00000 0.00935 0.00935 2.81339 R8 4.51922 -0.00149 0.00000 0.03291 0.03302 4.55224 R9 2.06554 -0.00020 0.00000 -0.00090 -0.00090 2.06464 R10 2.67604 -0.00466 0.00000 -0.01298 -0.01299 2.66305 R11 2.06472 -0.00050 0.00000 -0.00019 -0.00019 2.06453 R12 2.12843 -0.00005 0.00000 -0.00009 -0.00009 2.12833 R13 2.12398 -0.00140 0.00000 -0.00028 -0.00025 2.12373 R14 2.87796 -0.00019 0.00000 -0.00159 -0.00122 2.87675 R15 2.81405 -0.00022 0.00000 0.00089 0.00090 2.81495 R16 2.12384 -0.00141 0.00000 0.00067 0.00086 2.12470 R17 2.12723 0.00001 0.00000 0.00067 0.00067 2.12790 R18 2.81773 -0.00041 0.00000 -0.00217 -0.00214 2.81560 R19 2.08401 -0.00051 0.00000 -0.00107 -0.00107 2.08295 R20 2.64539 -0.00473 0.00000 -0.01128 -0.01129 2.63410 R21 2.08282 -0.00041 0.00000 -0.00032 -0.00032 2.08249 R22 2.64174 -0.00388 0.00000 -0.00802 -0.00806 2.63368 R23 2.07767 -0.00002 0.00000 0.00004 0.00004 2.07771 R24 2.63282 0.00245 0.00000 0.00757 0.00751 2.64033 R25 2.07787 -0.00010 0.00000 -0.00015 -0.00015 2.07772 A1 1.88253 -0.00082 0.00000 0.00099 0.00114 1.88367 A2 2.01672 0.00134 0.00000 0.00978 0.01008 2.02679 A3 1.90882 -0.00059 0.00000 -0.00578 -0.00588 1.90294 A4 1.60957 0.00177 0.00000 -0.05224 -0.05293 1.55665 A5 2.35762 -0.00076 0.00000 -0.00392 -0.00417 2.35345 A6 1.49179 0.00136 0.00000 0.05211 0.05256 1.54435 A7 1.61630 -0.00356 0.00000 -0.00465 -0.00466 1.61164 A8 2.03267 -0.00076 0.00000 -0.00615 -0.00589 2.02678 A9 1.90269 0.00027 0.00000 0.00041 0.00031 1.90299 A10 1.46784 0.00164 0.00000 0.05109 0.05090 1.51874 A11 2.34765 0.00052 0.00000 0.00609 0.00576 2.35341 A12 1.63201 0.00029 0.00000 -0.06119 -0.06076 1.57125 A13 1.60432 -0.00271 0.00000 0.00713 0.00692 1.61124 A14 2.09562 0.00070 0.00000 0.00554 0.00558 2.10120 A15 1.86923 0.00007 0.00000 -0.00151 -0.00161 1.86762 A16 2.19779 -0.00079 0.00000 0.00095 0.00105 2.19884 A17 1.86106 0.00106 0.00000 0.00639 0.00629 1.86735 A18 2.10690 -0.00022 0.00000 -0.00453 -0.00454 2.10236 A19 2.19817 -0.00089 0.00000 0.00039 0.00055 2.19872 A20 1.86203 -0.00013 0.00000 -0.00705 -0.00723 1.85480 A21 1.90422 -0.00111 0.00000 0.00019 0.00022 1.90444 A22 1.86863 0.00192 0.00000 0.00390 0.00397 1.87260 A23 1.91252 0.00252 0.00000 0.00806 0.00860 1.92112 A24 1.93374 -0.00283 0.00000 -0.00880 -0.00899 1.92475 A25 1.97840 -0.00038 0.00000 0.00301 0.00270 1.98111 A26 1.83220 -0.00841 0.00000 0.02371 0.02380 1.85600 A27 1.91685 0.00102 0.00000 0.00130 0.00192 1.91878 A28 1.90751 -0.00100 0.00000 -0.00151 -0.00157 1.90594 A29 1.98312 0.00010 0.00000 -0.00157 -0.00181 1.98131 A30 1.86079 0.00051 0.00000 -0.00698 -0.00709 1.85370 A31 1.92010 -0.00192 0.00000 0.00460 0.00425 1.92435 A32 1.87094 0.00133 0.00000 0.00375 0.00386 1.87481 A33 1.89735 -0.00925 0.00000 -0.02520 -0.02540 1.87195 A34 2.02394 -0.00019 0.00000 -0.00242 -0.00240 2.02155 A35 2.08722 0.00052 0.00000 0.00321 0.00321 2.09043 A36 2.10250 -0.00019 0.00000 -0.00050 -0.00053 2.10198 A37 2.02583 0.00011 0.00000 -0.00384 -0.00380 2.02203 A38 2.08430 0.00012 0.00000 0.00436 0.00432 2.08862 A39 2.10460 -0.00019 0.00000 -0.00095 -0.00096 2.10364 A40 2.10872 -0.00053 0.00000 -0.00091 -0.00088 2.10784 A41 2.06136 0.00037 0.00000 0.00018 0.00011 2.06146 A42 2.10091 0.00019 0.00000 0.00021 0.00026 2.10117 A43 2.06149 -0.00018 0.00000 0.00036 0.00031 2.06180 A44 2.10520 0.00001 0.00000 0.00251 0.00252 2.10772 A45 2.10495 0.00016 0.00000 -0.00390 -0.00388 2.10107 D1 -3.13819 -0.00057 0.00000 -0.02167 -0.02147 3.12353 D2 -0.00372 -0.00140 0.00000 -0.01256 -0.01243 -0.01614 D3 -1.63644 0.00178 0.00000 0.01125 0.01118 -1.62526 D4 -3.10438 0.00013 0.00000 -0.01781 -0.01784 -3.12222 D5 0.01992 0.00127 0.00000 -0.00028 -0.00034 0.01957 D6 1.59074 -0.00108 0.00000 0.02487 0.02448 1.61522 D7 -0.01447 0.00094 0.00000 0.02080 0.02082 0.00635 D8 2.65388 0.00062 0.00000 0.02549 0.02565 2.67953 D9 3.11801 -0.00011 0.00000 0.03252 0.03236 -3.13281 D10 -0.49682 -0.00042 0.00000 0.03721 0.03719 -0.45963 D11 1.61349 0.00152 0.00000 -0.03670 -0.03723 1.57626 D12 -2.00134 0.00120 0.00000 -0.03202 -0.03241 -2.03375 D13 1.76579 -0.00108 0.00000 0.04309 0.04397 1.80976 D14 -2.50223 0.00015 0.00000 0.05679 0.05623 -2.44599 D15 -0.14553 -0.00040 0.00000 0.05240 0.05264 -0.09289 D16 -2.69159 -0.00040 0.00000 0.00426 0.00415 -2.68744 D17 -0.02908 -0.00071 0.00000 0.01336 0.01346 -0.01563 D18 0.42828 0.00101 0.00000 0.02607 0.02612 0.45440 D19 3.09079 0.00071 0.00000 0.03517 0.03542 3.12622 D20 2.11816 -0.00121 0.00000 -0.05222 -0.05207 2.06610 D21 -1.50251 -0.00151 0.00000 -0.04312 -0.04276 -1.54528 D22 -1.91927 0.00019 0.00000 0.06439 0.06333 -1.85594 D23 2.33473 0.00096 0.00000 0.06448 0.06510 2.39982 D24 -0.01822 0.00073 0.00000 0.06411 0.06379 0.04557 D25 0.02578 -0.00016 0.00000 -0.02022 -0.02029 0.00549 D26 -2.61060 -0.00010 0.00000 -0.02363 -0.02382 -2.63442 D27 2.65226 0.00007 0.00000 -0.00887 -0.00878 2.64348 D28 0.01589 0.00012 0.00000 -0.01229 -0.01231 0.00358 D29 2.82743 -0.00263 0.00000 -0.04544 -0.04531 2.78212 D30 -1.39651 -0.00268 0.00000 -0.04492 -0.04461 -1.44112 D31 0.79933 -0.00336 0.00000 -0.04148 -0.04135 0.75798 D32 2.09634 0.00055 0.00000 -0.05011 -0.04989 2.04645 D33 0.06072 -0.00007 0.00000 -0.04155 -0.04154 0.01919 D34 -2.02792 -0.00113 0.00000 -0.04423 -0.04416 -2.07208 D35 0.06358 -0.00009 0.00000 -0.04630 -0.04618 0.01740 D36 -1.97204 -0.00070 0.00000 -0.03773 -0.03782 -2.00986 D37 2.22250 -0.00176 0.00000 -0.04042 -0.04045 2.18205 D38 -2.10646 0.00196 0.00000 -0.04314 -0.04298 -2.14944 D39 2.14111 0.00135 0.00000 -0.03458 -0.03462 2.10648 D40 0.05246 0.00029 0.00000 -0.03726 -0.03725 0.01521 D41 -1.26951 0.00002 0.00000 0.03781 0.03784 -1.23167 D42 1.48563 0.00011 0.00000 0.03636 0.03639 1.52202 D43 0.75451 -0.00052 0.00000 0.02701 0.02679 0.78130 D44 -2.77354 -0.00044 0.00000 0.02556 0.02534 -2.74820 D45 2.91298 0.00033 0.00000 0.03309 0.03318 2.94616 D46 -0.61507 0.00042 0.00000 0.03164 0.03173 -0.58333 D47 1.52717 0.00171 0.00000 -0.05217 -0.05230 1.47486 D48 -2.69128 0.00135 0.00000 -0.05726 -0.05717 -2.74845 D49 -0.66815 0.00222 0.00000 -0.05434 -0.05438 -0.72252 D50 -2.98825 -0.00028 0.00000 0.01991 0.01977 -2.96848 D51 0.54315 -0.00059 0.00000 0.01930 0.01917 0.56232 D52 -0.83110 -0.00035 0.00000 0.02400 0.02424 -0.80686 D53 2.70031 -0.00066 0.00000 0.02339 0.02364 2.72395 D54 1.18563 -0.00001 0.00000 0.02018 0.02019 1.20582 D55 -1.56615 -0.00032 0.00000 0.01958 0.01959 -1.54656 D56 -0.61230 0.00056 0.00000 0.01206 0.01214 -0.60017 D57 2.69094 0.00058 0.00000 0.01965 0.01969 2.71062 D58 2.93686 0.00023 0.00000 0.01180 0.01188 2.94874 D59 -0.04308 0.00024 0.00000 0.01940 0.01943 -0.02365 D60 -2.70987 -0.00006 0.00000 -0.00457 -0.00460 -2.71447 D61 0.59827 -0.00034 0.00000 -0.00106 -0.00115 0.59712 D62 0.02754 0.00010 0.00000 -0.00665 -0.00668 0.02086 D63 -2.94751 -0.00018 0.00000 -0.00314 -0.00322 -2.95073 D64 0.02892 -0.00007 0.00000 -0.02154 -0.02155 0.00737 D65 3.00889 -0.00010 0.00000 -0.02852 -0.02846 2.98043 D66 -2.94690 -0.00027 0.00000 -0.01794 -0.01800 -2.96490 D67 0.03307 -0.00030 0.00000 -0.02491 -0.02491 0.00816 Item Value Threshold Converged? Maximum Force 0.009252 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.120082 0.001800 NO RMS Displacement 0.035820 0.001200 NO Predicted change in Energy=-4.338614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.853658 0.693750 -3.476327 2 6 0 -10.171785 0.215033 -3.621332 3 8 0 -10.305190 -0.998159 -3.629085 4 6 0 -8.896970 2.101982 -3.513934 5 8 0 -7.823549 2.675334 -3.421466 6 6 0 -10.311825 2.540391 -3.663796 7 1 0 -10.546398 3.502527 -4.125275 8 6 0 -11.099423 1.373970 -3.734994 9 1 0 -12.049946 1.272670 -4.263962 10 6 0 -11.003209 1.048870 -0.920767 11 1 0 -11.419548 0.828772 0.102314 12 1 0 -10.380121 0.157988 -1.205525 13 6 0 -10.130966 2.294313 -0.846690 14 1 0 -9.069532 2.035358 -1.112103 15 1 0 -10.107327 2.667268 0.215525 16 6 0 -10.618195 3.413174 -1.701504 17 1 0 -9.931103 4.268063 -1.811140 18 6 0 -12.159912 1.187890 -1.849012 19 1 0 -12.704306 0.258256 -2.081034 20 6 0 -12.779606 2.427271 -1.998240 21 1 0 -13.825412 2.496896 -2.330340 22 6 0 -11.985792 3.574241 -1.917612 23 1 0 -12.401951 4.557988 -2.178206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409843 0.000000 3 O 2.234467 1.220530 0.000000 4 C 1.409400 2.279750 3.406937 0.000000 5 O 2.234011 3.406940 4.438040 1.220458 0.000000 6 C 2.360398 2.329958 3.538727 1.488783 2.503688 7 H 3.343012 3.346925 4.534376 2.248527 2.931468 8 C 2.360735 1.488813 2.503801 2.330165 3.538814 9 H 3.342420 2.249234 2.933241 3.345378 4.532074 10 C 3.358209 2.946116 3.465912 3.502827 4.359945 11 H 4.405530 3.974811 4.301489 4.589304 5.362651 12 H 2.788130 2.425444 2.686249 3.362677 4.217047 13 C 3.332912 3.467521 4.314215 2.945152 3.478336 14 H 2.726915 3.290102 4.130893 2.408942 2.700963 15 H 4.369923 4.554018 5.315593 3.961486 4.294579 16 C 3.695789 3.756744 4.824252 2.822541 3.363439 17 H 4.087719 4.445421 5.583723 2.942931 3.093820 18 C 3.718016 2.835527 3.374532 3.775488 4.846560 19 H 4.118737 2.964464 3.119423 4.466356 5.608994 20 C 4.539042 3.785386 4.529455 4.180670 5.162326 21 H 5.411373 4.496948 5.127778 5.083934 6.102848 22 C 4.531786 4.180617 5.163371 3.775792 4.515958 23 H 5.404428 5.090924 6.113283 4.483416 5.104101 6 7 8 9 10 6 C 0.000000 7 H 1.092562 0.000000 8 C 1.409226 2.233587 0.000000 9 H 2.233468 2.692982 1.092502 0.000000 10 C 3.197946 4.061770 2.834576 3.510370 0.000000 11 H 4.282555 5.077781 3.889043 4.433826 1.126266 12 H 3.423975 4.442806 2.897278 3.658533 1.123832 13 C 2.833611 3.518733 3.182332 4.050183 1.522309 14 H 2.882618 3.662365 3.381929 4.404403 2.179191 15 H 3.886779 4.442182 4.273579 5.077842 2.170939 16 C 2.169379 2.426479 2.919764 3.632886 2.519469 17 H 2.561666 2.513931 3.666328 4.413412 3.507902 18 C 2.922007 3.625236 2.171679 2.418938 1.489606 19 H 3.665685 4.400089 2.560478 2.494473 2.205680 20 C 2.979399 3.266140 2.636053 2.645563 2.493295 21 H 3.758363 3.871048 3.265736 2.896533 3.471096 22 C 2.630622 2.636432 2.988264 3.287355 2.887329 23 H 3.262867 2.889317 3.775996 3.907378 3.981399 11 12 13 14 15 11 H 0.000000 12 H 1.800223 0.000000 13 C 2.169992 2.180533 0.000000 14 H 2.907445 2.291481 1.124341 0.000000 15 H 2.261595 2.896599 1.126036 1.799701 0.000000 16 C 3.251932 3.301350 1.489950 2.155023 2.119519 17 H 4.207790 4.178648 2.205855 2.493176 2.588623 18 C 2.117729 2.154630 2.519016 3.288112 3.265574 19 H 2.596748 2.485641 3.505883 4.160349 4.221590 20 C 2.969391 3.396405 2.891200 3.834511 3.478423 21 H 3.806393 4.313436 3.986376 4.931076 4.509392 22 C 3.455189 3.841358 2.495089 3.394344 2.983539 23 H 4.480284 4.939019 3.471964 4.313380 3.817076 16 17 18 19 20 16 C 0.000000 17 H 1.102247 0.000000 18 C 2.711188 3.802168 0.000000 19 H 3.801239 4.882832 1.102007 0.000000 20 C 2.394109 3.396688 1.393683 2.171900 0.000000 21 H 3.394296 4.309553 2.172341 2.516056 1.099477 22 C 1.393904 2.171284 2.393677 3.396870 1.397205 23 H 2.172471 2.514733 3.394777 4.311445 2.171398 21 22 23 21 H 0.000000 22 C 2.171455 0.000000 23 H 2.509480 1.099480 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 8 0 -2.076600 0.010743 0.274509 2 6 0 -1.417071 1.145213 -0.240910 3 8 0 -1.869216 2.228246 0.094199 4 6 0 -1.433414 -1.134475 -0.236566 5 8 0 -1.901692 -2.209670 0.101352 6 6 0 -0.295221 -0.708899 -1.096726 7 1 0 0.062140 -1.356460 -1.900872 8 6 0 -0.287967 0.700293 -1.103310 9 1 0 0.073125 1.336464 -1.914766 10 6 0 0.981678 0.778726 1.429805 11 1 0 1.723071 1.141673 2.196018 12 1 0 -0.017709 1.188865 1.739660 13 6 0 0.950337 -0.743149 1.448223 14 1 0 -0.071528 -1.101961 1.750194 15 1 0 1.661075 -1.118705 2.236744 16 6 0 1.352720 -1.361874 0.153921 17 1 0 1.182785 -2.447492 0.067288 18 6 0 1.388636 1.348798 0.115146 19 1 0 1.241833 2.434462 -0.004029 20 6 0 2.312935 0.668369 -0.675450 21 1 0 2.923316 1.205419 -1.415626 22 6 0 2.297446 -0.728551 -0.651909 23 1 0 2.901481 -1.303522 -1.368434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197983 0.8811440 0.6756093 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 470.5749509043 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 -0.015760 0.000694 -0.018298 Ang= -2.77 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) = -0.504059672745E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 8 -0.000133338 -0.000259988 -0.000172060 2 6 -0.000256047 0.000358509 0.000072710 3 8 0.000089602 0.000151994 -0.000020474 4 6 -0.000466039 0.000108810 0.000305197 5 8 0.000088130 0.000038372 -0.000093590 6 6 0.000986176 0.000141718 -0.000514792 7 1 0.000004156 0.000055845 0.000049981 8 6 0.000013952 -0.000599221 -0.000157243 9 1 -0.000007020 -0.000112670 -0.000082468 10 6 0.000028808 0.000213430 0.000241511 11 1 -0.000019282 -0.000037289 -0.000018322 12 1 0.000081565 0.000021143 -0.000159913 13 6 0.000179399 -0.000296607 -0.000251529 14 1 -0.000090313 0.000138634 0.000053885 15 1 -0.000172280 0.000061461 -0.000030891 16 6 0.000116299 0.000085932 0.000615257 17 1 0.000101844 -0.000019270 -0.000082746 18 6 0.000143243 -0.000289501 0.000272118 19 1 -0.000107216 -0.000108698 -0.000033104 20 6 -0.000091770 0.000366289 0.000029405 21 1 -0.000040428 0.000055402 0.000116836 22 6 -0.000449834 -0.000069185 -0.000022134 23 1 0.000000393 -0.000005112 -0.000117633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986176 RMS 0.000232927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001372468 RMS 0.000240997 Search for a saddle point. Step number 46 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 12 16 17 18 19 20 22 24 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.37122 0.00158 0.00476 0.00753 0.00867 Eigenvalues --- 0.01128 0.01273 0.01505 0.01661 0.02205 Eigenvalues --- 0.02486 0.02580 0.02779 0.02938 0.03066 Eigenvalues --- 0.03350 0.03407 0.04244 0.04405 0.04587 Eigenvalues --- 0.06020 0.06797 0.07393 0.07600 0.07822 Eigenvalues --- 0.08008 0.08961 0.09438 0.10201 0.10792 Eigenvalues --- 0.10974 0.11432 0.11747 0.15795 0.19194 Eigenvalues --- 0.19936 0.21005 0.21769 0.22893 0.24522 Eigenvalues --- 0.29109 0.29704 0.33505 0.34524 0.37495 Eigenvalues --- 0.38628 0.39814 0.39966 0.40541 0.41287 Eigenvalues --- 0.41901 0.42500 0.43137 0.44597 0.46558 Eigenvalues --- 0.52143 0.58626 0.69503 0.73023 0.83006 Eigenvalues --- 0.94238 1.00811 1.10010 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R20 R22 1 -0.35557 -0.32384 0.29893 0.19340 0.18963 R5 R24 D27 D31 R8 1 -0.18016 -0.16870 -0.16342 -0.15425 -0.15003 RFO step: Lambda0=5.344519161D-06 Lambda=-3.67635627D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01286814 RMS(Int)= 0.00009597 Iteration 2 RMS(Cart)= 0.00016297 RMS(Int)= 0.00002671 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66422 -0.00013 0.00000 -0.00037 -0.00040 2.66382 R2 2.66338 0.00008 0.00000 0.00073 0.00070 2.66408 R3 2.30647 -0.00016 0.00000 0.00000 0.00000 2.30647 R4 2.81345 -0.00047 0.00000 -0.00186 -0.00186 2.81159 R5 4.58343 0.00034 0.00000 -0.01692 -0.01691 4.56651 R6 2.30633 0.00009 0.00000 0.00025 0.00025 2.30658 R7 2.81339 -0.00059 0.00000 -0.00184 -0.00184 2.81155 R8 4.55224 0.00030 0.00000 0.01244 0.01244 4.56468 R9 2.06464 0.00003 0.00000 0.00005 0.00005 2.06469 R10 2.66305 0.00054 0.00000 0.00307 0.00307 2.66612 R11 2.06453 0.00006 0.00000 0.00021 0.00021 2.06474 R12 2.12833 0.00000 0.00000 -0.00029 -0.00029 2.12804 R13 2.12373 0.00022 0.00000 0.00050 0.00051 2.12425 R14 2.87675 -0.00014 0.00000 -0.00102 -0.00098 2.87577 R15 2.81495 -0.00008 0.00000 0.00023 0.00023 2.81518 R16 2.12470 0.00012 0.00000 -0.00092 -0.00091 2.12379 R17 2.12790 -0.00001 0.00000 0.00026 0.00026 2.12816 R18 2.81560 -0.00012 0.00000 -0.00042 -0.00042 2.81517 R19 2.08295 0.00006 0.00000 0.00002 0.00002 2.08296 R20 2.63410 0.00037 0.00000 0.00155 0.00155 2.63564 R21 2.08249 0.00015 0.00000 0.00050 0.00050 2.08300 R22 2.63368 0.00035 0.00000 0.00213 0.00213 2.63581 R23 2.07771 0.00001 0.00000 0.00000 0.00000 2.07771 R24 2.64033 -0.00016 0.00000 -0.00136 -0.00137 2.63897 R25 2.07772 0.00002 0.00000 0.00002 0.00002 2.07774 A1 1.88367 0.00006 0.00000 -0.00030 -0.00028 1.88339 A2 2.02679 -0.00014 0.00000 -0.00121 -0.00119 2.02561 A3 1.90294 0.00004 0.00000 0.00068 0.00068 1.90362 A4 1.55665 -0.00031 0.00000 -0.01823 -0.01830 1.53835 A5 2.35345 0.00010 0.00000 0.00053 0.00051 2.35395 A6 1.54435 -0.00017 0.00000 0.01514 0.01517 1.55953 A7 1.61164 0.00056 0.00000 -0.00022 -0.00023 1.61140 A8 2.02678 0.00004 0.00000 -0.00080 -0.00079 2.02599 A9 1.90299 -0.00003 0.00000 0.00047 0.00046 1.90346 A10 1.51874 -0.00019 0.00000 0.02081 0.02074 1.53948 A11 2.35341 -0.00001 0.00000 0.00033 0.00032 2.35373 A12 1.57125 -0.00006 0.00000 -0.01202 -0.01196 1.55929 A13 1.61124 0.00042 0.00000 -0.00001 -0.00003 1.61120 A14 2.10120 -0.00003 0.00000 0.00087 0.00087 2.10206 A15 1.86762 0.00002 0.00000 -0.00044 -0.00045 1.86717 A16 2.19884 0.00007 0.00000 -0.00052 -0.00050 2.19833 A17 1.86735 -0.00009 0.00000 -0.00034 -0.00036 1.86699 A18 2.10236 -0.00008 0.00000 -0.00139 -0.00139 2.10098 A19 2.19872 0.00016 0.00000 0.00049 0.00051 2.19923 A20 1.85480 -0.00001 0.00000 0.00074 0.00073 1.85553 A21 1.90444 0.00016 0.00000 0.00105 0.00106 1.90550 A22 1.87260 -0.00026 0.00000 0.00053 0.00054 1.87314 A23 1.92112 -0.00019 0.00000 -0.00109 -0.00102 1.92010 A24 1.92475 0.00020 0.00000 -0.00119 -0.00123 1.92353 A25 1.98111 0.00010 0.00000 0.00009 0.00005 1.98116 A26 1.85600 0.00125 0.00000 0.00850 0.00848 1.86448 A27 1.91878 -0.00023 0.00000 0.00109 0.00116 1.91994 A28 1.90594 0.00011 0.00000 -0.00125 -0.00124 1.90470 A29 1.98131 0.00000 0.00000 0.00015 0.00011 1.98141 A30 1.85370 -0.00002 0.00000 0.00234 0.00233 1.85603 A31 1.92435 0.00037 0.00000 0.00009 0.00006 1.92441 A32 1.87481 -0.00024 0.00000 -0.00238 -0.00237 1.87244 A33 1.87195 0.00137 0.00000 -0.00711 -0.00714 1.86481 A34 2.02155 -0.00002 0.00000 0.00040 0.00041 2.02196 A35 2.09043 -0.00002 0.00000 -0.00150 -0.00151 2.08892 A36 2.10198 0.00005 0.00000 0.00101 0.00100 2.10298 A37 2.02203 0.00006 0.00000 0.00059 0.00059 2.02262 A38 2.08862 -0.00008 0.00000 -0.00011 -0.00011 2.08851 A39 2.10364 0.00000 0.00000 -0.00107 -0.00107 2.10257 A40 2.10784 0.00006 0.00000 0.00014 0.00014 2.10798 A41 2.06146 -0.00004 0.00000 -0.00018 -0.00019 2.06128 A42 2.10117 -0.00003 0.00000 0.00026 0.00027 2.10144 A43 2.06180 -0.00002 0.00000 -0.00029 -0.00030 2.06150 A44 2.10772 0.00003 0.00000 0.00004 0.00005 2.10777 A45 2.10107 -0.00002 0.00000 0.00025 0.00026 2.10133 D1 3.12353 0.00008 0.00000 -0.00144 -0.00142 3.12210 D2 -0.01614 0.00023 0.00000 -0.00001 -0.00001 -0.01616 D3 -1.62526 -0.00025 0.00000 0.00651 0.00655 -1.61871 D4 -3.12222 -0.00006 0.00000 0.00023 0.00020 -3.12201 D5 0.01957 -0.00027 0.00000 -0.00377 -0.00378 0.01579 D6 1.61522 0.00011 0.00000 0.00335 0.00331 1.61853 D7 0.00635 -0.00009 0.00000 0.00397 0.00397 0.01032 D8 2.67953 -0.00005 0.00000 0.00183 0.00186 2.68138 D9 -3.13281 0.00009 0.00000 0.00578 0.00576 -3.12705 D10 -0.45963 0.00014 0.00000 0.00364 0.00365 -0.45599 D11 1.57626 -0.00023 0.00000 -0.01538 -0.01546 1.56080 D12 -2.03375 -0.00018 0.00000 -0.01752 -0.01757 -2.05132 D13 1.80976 0.00022 0.00000 0.02361 0.02370 1.83347 D14 -2.44599 0.00009 0.00000 0.02262 0.02257 -2.42342 D15 -0.09289 0.00019 0.00000 0.02362 0.02367 -0.06923 D16 -2.68744 0.00007 0.00000 0.00666 0.00664 -2.68080 D17 -0.01563 0.00021 0.00000 0.00628 0.00629 -0.00934 D18 0.45440 -0.00019 0.00000 0.00159 0.00159 0.45600 D19 3.12622 -0.00006 0.00000 0.00122 0.00124 3.12745 D20 2.06610 0.00014 0.00000 -0.01537 -0.01532 2.05078 D21 -1.54528 0.00027 0.00000 -0.01574 -0.01567 -1.56095 D22 -1.85594 0.00008 0.00000 0.02405 0.02395 -1.83199 D23 2.39982 0.00004 0.00000 0.02468 0.02471 2.42453 D24 0.04557 0.00003 0.00000 0.02504 0.02501 0.07058 D25 0.00549 -0.00007 0.00000 -0.00606 -0.00606 -0.00058 D26 -2.63442 -0.00003 0.00000 -0.00310 -0.00312 -2.63753 D27 2.64348 0.00004 0.00000 -0.00598 -0.00596 2.63752 D28 0.00358 0.00008 0.00000 -0.00302 -0.00302 0.00056 D29 2.78212 0.00031 0.00000 -0.01739 -0.01738 2.76475 D30 -1.44112 0.00040 0.00000 -0.01629 -0.01624 -1.45736 D31 0.75798 0.00053 0.00000 -0.01782 -0.01779 0.74019 D32 2.04645 -0.00014 0.00000 -0.01728 -0.01726 2.02918 D33 0.01919 -0.00004 0.00000 -0.02001 -0.02001 -0.00082 D34 -2.07208 0.00017 0.00000 -0.01621 -0.01621 -2.08829 D35 0.01740 -0.00011 0.00000 -0.01817 -0.01817 -0.00077 D36 -2.00986 -0.00001 0.00000 -0.02090 -0.02092 -2.03078 D37 2.18205 0.00021 0.00000 -0.01710 -0.01711 2.16494 D38 -2.14944 -0.00030 0.00000 -0.01582 -0.01581 -2.16525 D39 2.10648 -0.00020 0.00000 -0.01855 -0.01856 2.08793 D40 0.01521 0.00002 0.00000 -0.01475 -0.01475 0.00046 D41 -1.23167 0.00007 0.00000 0.01144 0.01145 -1.22022 D42 1.52202 0.00001 0.00000 0.00964 0.00964 1.53166 D43 0.78130 0.00001 0.00000 0.01199 0.01197 0.79326 D44 -2.74820 -0.00005 0.00000 0.01019 0.01016 -2.73804 D45 2.94616 -0.00001 0.00000 0.00970 0.00971 2.95588 D46 -0.58333 -0.00007 0.00000 0.00790 0.00791 -0.57543 D47 1.47486 -0.00027 0.00000 -0.01666 -0.01671 1.45815 D48 -2.74845 -0.00027 0.00000 -0.01624 -0.01625 -2.76471 D49 -0.72252 -0.00038 0.00000 -0.01770 -0.01773 -0.74025 D50 -2.96848 0.00006 0.00000 0.01156 0.01155 -2.95694 D51 0.56232 0.00002 0.00000 0.01156 0.01155 0.57387 D52 -0.80686 0.00005 0.00000 0.01318 0.01320 -0.79366 D53 2.72395 0.00001 0.00000 0.01318 0.01321 2.73715 D54 1.20582 0.00008 0.00000 0.01468 0.01468 1.22049 D55 -1.54656 0.00004 0.00000 0.01468 0.01468 -1.53188 D56 -0.60017 0.00002 0.00000 0.00114 0.00116 -0.59901 D57 2.71062 0.00003 0.00000 0.00107 0.00108 2.71170 D58 2.94874 -0.00001 0.00000 0.00132 0.00133 2.95007 D59 -0.02365 0.00000 0.00000 0.00124 0.00125 -0.02240 D60 -2.71447 0.00006 0.00000 0.00631 0.00631 -2.70816 D61 0.59712 0.00007 0.00000 0.00481 0.00480 0.60193 D62 0.02086 0.00001 0.00000 0.00480 0.00480 0.02566 D63 -2.95073 0.00002 0.00000 0.00330 0.00330 -2.94743 D64 0.00737 -0.00008 0.00000 -0.00910 -0.00910 -0.00173 D65 2.98043 -0.00009 0.00000 -0.00905 -0.00904 2.97138 D66 -2.96490 -0.00008 0.00000 -0.01058 -0.01059 -2.97549 D67 0.00816 -0.00008 0.00000 -0.01053 -0.01053 -0.00237 Item Value Threshold Converged? Maximum Force 0.001372 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.043922 0.001800 NO RMS Displacement 0.012870 0.001200 NO Predicted change in Energy=-1.595805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.862540 0.679557 -3.478135 2 6 0 -10.184014 0.212733 -3.629274 3 8 0 -10.325679 -0.999415 -3.647348 4 6 0 -8.894698 2.088689 -3.505839 5 8 0 -7.816414 2.652092 -3.407224 6 6 0 -10.304062 2.539563 -3.660702 7 1 0 -10.529161 3.504047 -4.122061 8 6 0 -11.102111 1.378589 -3.736596 9 1 0 -12.052807 1.286204 -4.267115 10 6 0 -10.992721 1.051569 -0.924078 11 1 0 -11.403385 0.817877 0.098112 12 1 0 -10.360907 0.170059 -1.219641 13 6 0 -10.133061 2.304666 -0.842941 14 1 0 -9.066722 2.056457 -1.096664 15 1 0 -10.127035 2.680010 0.218827 16 6 0 -10.622280 3.418161 -1.703218 17 1 0 -9.937542 4.274476 -1.816484 18 6 0 -12.153334 1.185877 -1.848323 19 1 0 -12.695361 0.254156 -2.078779 20 6 0 -12.780276 2.423319 -1.993852 21 1 0 -13.829312 2.488044 -2.316623 22 6 0 -11.991276 3.573194 -1.920168 23 1 0 -12.411025 4.553922 -2.186379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409631 0.000000 3 O 2.233463 1.220532 0.000000 4 C 1.409771 2.279646 3.406482 0.000000 5 O 2.233898 3.406656 4.437067 1.220591 0.000000 6 C 2.360283 2.330138 3.539069 1.487810 2.503059 7 H 3.342156 3.345851 4.532982 2.248208 2.931862 8 C 2.360323 1.487831 2.503141 2.330272 3.539223 9 H 3.341902 2.247570 2.931064 3.346219 4.533441 10 C 3.346532 2.945461 3.473856 3.484653 4.337812 11 H 4.389143 3.968183 4.300287 4.571317 5.340233 12 H 2.757805 2.416494 2.694934 3.325299 4.173781 13 C 3.346558 3.484600 4.338058 2.944692 3.473198 14 H 2.758432 3.325925 4.174843 2.415523 2.693833 15 H 4.389565 4.571497 5.340874 3.967549 4.299766 16 C 3.707690 3.765175 4.835555 2.828689 3.370962 17 H 4.103676 4.454741 5.596127 2.952813 3.108338 18 C 3.707017 2.827900 3.369319 3.765786 4.836200 19 H 4.102400 2.951714 3.106001 4.455004 5.596337 20 C 4.537891 3.781782 4.524842 4.182798 5.166225 21 H 5.411891 4.493139 5.119438 5.091575 6.113204 22 C 4.537553 4.180902 5.163924 3.782447 4.526504 23 H 5.410275 5.087971 6.109226 4.492539 5.120339 6 7 8 9 10 6 C 0.000000 7 H 1.092589 0.000000 8 C 1.410852 2.234821 0.000000 9 H 2.235342 2.694692 1.092615 0.000000 10 C 3.190218 4.056677 2.833579 3.514930 0.000000 11 H 4.278014 5.078350 3.887178 4.438050 1.126113 12 H 3.402435 4.423553 2.888770 3.659972 1.124103 13 C 2.832701 3.513977 3.189031 4.055571 1.521792 14 H 2.887680 3.658861 3.401699 4.422867 2.179234 15 H 3.886105 4.436670 4.276662 5.076905 2.169669 16 C 2.169088 2.422158 2.919712 3.628390 2.518937 17 H 2.558398 2.501851 3.664589 4.405645 3.506696 18 C 2.921813 3.630666 2.169743 2.422958 1.489728 19 H 3.666590 4.407859 2.559522 2.503360 2.206397 20 C 2.987229 3.280970 2.635309 2.643854 2.494287 21 H 3.773141 3.896520 3.268768 2.899105 3.471152 22 C 2.635250 2.644030 2.984345 3.277540 2.889273 23 H 3.266583 2.896638 3.768178 3.890471 3.983901 11 12 13 14 15 11 H 0.000000 12 H 1.800806 0.000000 13 C 2.170218 2.179533 0.000000 14 H 2.901994 2.290969 1.123860 0.000000 15 H 2.260793 2.902368 1.126175 1.800999 0.000000 16 C 3.258281 3.294287 1.489726 2.154508 2.117638 17 H 4.214552 4.169136 2.205938 2.489191 2.592435 18 C 2.118126 2.154048 2.518727 3.293945 3.257519 19 H 2.593422 2.488949 3.506747 4.168917 4.214269 20 C 2.974825 3.395575 2.889017 3.837970 3.464322 21 H 3.808612 4.313497 3.983421 4.935264 4.491349 22 C 3.465666 3.837990 2.494503 3.395831 2.974638 23 H 4.493581 4.935162 3.471757 4.313835 3.809616 16 17 18 19 20 16 C 0.000000 17 H 1.102257 0.000000 18 C 2.710770 3.801341 0.000000 19 H 3.801268 4.882350 1.102274 0.000000 20 C 2.393976 3.396966 1.394811 2.172485 0.000000 21 H 3.395060 4.311305 2.173441 2.516480 1.099476 22 C 1.394723 2.172642 2.393889 3.396602 1.396482 23 H 2.173248 2.516551 3.394763 4.310501 2.170918 21 22 23 21 H 0.000000 22 C 2.170968 0.000000 23 H 2.509254 1.099493 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 8 0 -2.077374 0.001675 0.274058 2 6 0 -1.423849 1.140647 -0.238493 3 8 0 -1.885062 2.219776 0.096858 4 6 0 -1.425968 -1.138998 -0.237792 5 8 0 -1.889004 -2.217289 0.097955 6 6 0 -0.292708 -0.705857 -1.099006 7 1 0 0.064949 -1.347835 -1.907521 8 6 0 -0.291042 0.704994 -1.099072 9 1 0 0.067456 1.346856 -1.907342 10 6 0 0.966756 0.759557 1.439458 11 1 0 1.694058 1.128343 2.216092 12 1 0 -0.044053 1.144664 1.745340 13 6 0 0.965773 -0.762234 1.438166 14 1 0 -0.045137 -1.146304 1.744127 15 1 0 1.693479 -1.132448 2.213831 16 6 0 1.369895 -1.356051 0.133042 17 1 0 1.210455 -2.441749 0.029081 18 6 0 1.371091 1.354718 0.135009 19 1 0 1.212393 2.440599 0.031642 20 6 0 2.307877 0.697755 -0.662693 21 1 0 2.918209 1.254490 -1.388220 22 6 0 2.306459 -0.698725 -0.664469 23 1 0 2.913987 -1.254756 -1.392909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204042 0.8806369 0.6752619 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 470.5578685070 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004362 0.000015 -0.003535 Ang= -0.64 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) = -0.504187259382E-01 A.U. after 14 cycles NFock= 13 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 8 -0.000009951 0.000197355 0.000077870 2 6 0.000225798 -0.000162764 -0.000112687 3 8 -0.000104166 -0.000103857 0.000049974 4 6 0.000321220 -0.000142126 -0.000195424 5 8 -0.000085672 -0.000009070 0.000070396 6 6 -0.000625974 -0.000096622 0.000373458 7 1 0.000036935 -0.000039003 -0.000097287 8 6 -0.000066887 0.000285822 0.000290650 9 1 0.000052436 0.000093229 -0.000057290 10 6 -0.000063598 -0.000245636 -0.000144819 11 1 0.000011123 -0.000016479 0.000014948 12 1 -0.000014960 -0.000004721 0.000068117 13 6 -0.000073535 0.000164262 0.000183210 14 1 0.000103613 0.000046488 0.000029556 15 1 0.000099240 -0.000009448 0.000025538 16 6 0.000093807 -0.000102494 -0.000403923 17 1 -0.000036907 0.000028573 0.000025462 18 6 0.000027600 0.000153332 -0.000300476 19 1 0.000010833 0.000014034 0.000053293 20 6 0.000081290 -0.000006762 -0.000026898 21 1 0.000016555 -0.000031938 -0.000046326 22 6 -0.000009134 -0.000024164 0.000061445 23 1 0.000010333 0.000011988 0.000061216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625974 RMS 0.000151091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835902 RMS 0.000144002 Search for a saddle point. Step number 47 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 12 16 17 18 19 20 22 24 25 27 28 29 31 32 33 35 36 37 38 39 40 41 42 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.37067 0.00135 0.00433 0.00623 0.00844 Eigenvalues --- 0.01133 0.01433 0.01474 0.01679 0.02222 Eigenvalues --- 0.02486 0.02617 0.02769 0.02952 0.03026 Eigenvalues --- 0.03392 0.03427 0.04151 0.04414 0.04609 Eigenvalues --- 0.06019 0.06838 0.07440 0.07631 0.07836 Eigenvalues --- 0.08016 0.08982 0.09439 0.10209 0.10796 Eigenvalues --- 0.10977 0.11420 0.11781 0.15875 0.19259 Eigenvalues --- 0.19940 0.21029 0.21782 0.22942 0.24504 Eigenvalues --- 0.29108 0.29711 0.33616 0.34535 0.37479 Eigenvalues --- 0.38619 0.39814 0.39972 0.40562 0.41283 Eigenvalues --- 0.41889 0.42495 0.43142 0.44741 0.46604 Eigenvalues --- 0.52261 0.58665 0.69531 0.73017 0.83367 Eigenvalues --- 0.94673 1.00826 1.10015 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R20 R22 1 -0.35336 -0.32426 0.29760 0.19651 0.19113 R5 R24 D27 D31 R8 1 -0.17410 -0.17120 -0.16959 -0.15713 -0.14642 RFO step: Lambda0=2.695217794D-06 Lambda=-4.97889289D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109580 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66382 0.00004 0.00000 0.00003 0.00003 2.66385 R2 2.66408 -0.00008 0.00000 -0.00027 -0.00027 2.66381 R3 2.30647 0.00011 0.00000 0.00002 0.00002 2.30649 R4 2.81159 0.00025 0.00000 0.00068 0.00068 2.81227 R5 4.56651 -0.00025 0.00000 -0.00075 -0.00075 4.56577 R6 2.30658 -0.00007 0.00000 -0.00011 -0.00011 2.30647 R7 2.81155 0.00034 0.00000 0.00074 0.00074 2.81230 R8 4.56468 -0.00017 0.00000 0.00141 0.00141 4.56608 R9 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R10 2.66612 -0.00033 0.00000 -0.00157 -0.00157 2.66455 R11 2.06474 -0.00003 0.00000 -0.00008 -0.00008 2.06466 R12 2.12804 0.00001 0.00000 0.00011 0.00011 2.12816 R13 2.12425 -0.00015 0.00000 -0.00014 -0.00014 2.12411 R14 2.87577 0.00021 0.00000 0.00045 0.00046 2.87623 R15 2.81518 0.00011 0.00000 0.00005 0.00005 2.81522 R16 2.12379 -0.00008 0.00000 0.00034 0.00034 2.12413 R17 2.12816 0.00002 0.00000 0.00000 0.00000 2.12817 R18 2.81517 0.00010 0.00000 0.00009 0.00009 2.81526 R19 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R20 2.63564 -0.00005 0.00000 -0.00062 -0.00062 2.63503 R21 2.08300 -0.00003 0.00000 -0.00006 -0.00006 2.08293 R22 2.63581 -0.00008 0.00000 -0.00086 -0.00086 2.63496 R23 2.07771 0.00000 0.00000 0.00003 0.00003 2.07774 R24 2.63897 -0.00004 0.00000 0.00049 0.00049 2.63946 R25 2.07774 -0.00001 0.00000 -0.00001 -0.00001 2.07773 A1 1.88339 -0.00001 0.00000 0.00010 0.00010 1.88349 A2 2.02561 0.00012 0.00000 0.00075 0.00075 2.02635 A3 1.90362 -0.00002 0.00000 -0.00034 -0.00034 1.90327 A4 1.53835 0.00017 0.00000 0.00013 0.00013 1.53848 A5 2.35395 -0.00010 0.00000 -0.00040 -0.00040 2.35355 A6 1.55953 0.00008 0.00000 -0.00117 -0.00117 1.55836 A7 1.61140 -0.00031 0.00000 0.00025 0.00025 1.61165 A8 2.02599 0.00002 0.00000 0.00037 0.00037 2.02636 A9 1.90346 -0.00001 0.00000 -0.00019 -0.00019 1.90327 A10 1.53948 0.00015 0.00000 -0.00103 -0.00103 1.53845 A11 2.35373 -0.00001 0.00000 -0.00018 -0.00018 2.35355 A12 1.55929 0.00001 0.00000 -0.00124 -0.00124 1.55805 A13 1.61120 -0.00023 0.00000 0.00063 0.00063 1.61184 A14 2.10206 -0.00002 0.00000 -0.00054 -0.00054 2.10153 A15 1.86717 0.00000 0.00000 0.00013 0.00013 1.86729 A16 2.19833 -0.00003 0.00000 0.00043 0.00043 2.19877 A17 1.86699 0.00004 0.00000 0.00029 0.00029 1.86729 A18 2.10098 0.00005 0.00000 0.00056 0.00056 2.10153 A19 2.19923 -0.00012 0.00000 -0.00037 -0.00037 2.19885 A20 1.85553 -0.00001 0.00000 -0.00052 -0.00052 1.85501 A21 1.90550 -0.00008 0.00000 -0.00044 -0.00044 1.90506 A22 1.87314 0.00016 0.00000 -0.00009 -0.00009 1.87305 A23 1.92010 0.00013 0.00000 0.00037 0.00037 1.92046 A24 1.92353 -0.00010 0.00000 0.00051 0.00051 1.92403 A25 1.98116 -0.00009 0.00000 0.00011 0.00011 1.98127 A26 1.86448 -0.00076 0.00000 0.00013 0.00013 1.86461 A27 1.91994 0.00015 0.00000 0.00035 0.00035 1.92029 A28 1.90470 -0.00004 0.00000 0.00046 0.00046 1.90516 A29 1.98141 -0.00001 0.00000 -0.00014 -0.00014 1.98127 A30 1.85603 0.00000 0.00000 -0.00100 -0.00100 1.85503 A31 1.92441 -0.00022 0.00000 -0.00017 -0.00017 1.92425 A32 1.87244 0.00012 0.00000 0.00044 0.00044 1.87288 A33 1.86481 -0.00084 0.00000 -0.00062 -0.00062 1.86418 A34 2.02196 0.00001 0.00000 0.00018 0.00018 2.02213 A35 2.08892 0.00000 0.00000 0.00009 0.00009 2.08901 A36 2.10298 -0.00003 0.00000 -0.00019 -0.00019 2.10279 A37 2.02262 -0.00005 0.00000 -0.00051 -0.00051 2.02211 A38 2.08851 0.00005 0.00000 0.00063 0.00063 2.08914 A39 2.10257 0.00000 0.00000 0.00026 0.00026 2.10283 A40 2.10798 -0.00005 0.00000 -0.00019 -0.00019 2.10779 A41 2.06128 0.00004 0.00000 0.00028 0.00028 2.06156 A42 2.10144 0.00001 0.00000 -0.00017 -0.00017 2.10127 A43 2.06150 0.00001 0.00000 -0.00001 -0.00001 2.06149 A44 2.10777 -0.00003 0.00000 0.00002 0.00003 2.10779 A45 2.10133 0.00002 0.00000 -0.00004 -0.00004 2.10130 D1 3.12210 -0.00004 0.00000 0.00044 0.00044 3.12255 D2 -0.01616 -0.00014 0.00000 -0.00050 -0.00051 -0.01666 D3 -1.61871 0.00013 0.00000 -0.00082 -0.00082 -1.61954 D4 -3.12201 0.00004 0.00000 -0.00074 -0.00074 -3.12275 D5 0.01579 0.00015 0.00000 0.00084 0.00084 0.01663 D6 1.61853 -0.00004 0.00000 0.00116 0.00116 1.61969 D7 0.01032 0.00007 0.00000 -0.00004 -0.00004 0.01028 D8 2.68138 -0.00002 0.00000 0.00073 0.00073 2.68211 D9 -3.12705 -0.00005 0.00000 -0.00124 -0.00124 -3.12829 D10 -0.45599 -0.00014 0.00000 -0.00048 -0.00048 -0.45646 D11 1.56080 0.00014 0.00000 0.00018 0.00018 1.56098 D12 -2.05132 0.00005 0.00000 0.00095 0.00095 -2.05037 D13 1.83347 -0.00014 0.00000 -0.00144 -0.00144 1.83202 D14 -2.42342 -0.00003 0.00000 -0.00065 -0.00065 -2.42407 D15 -0.06923 -0.00013 0.00000 -0.00110 -0.00110 -0.07032 D16 -2.68080 0.00000 0.00000 -0.00105 -0.00105 -2.68185 D17 -0.00934 -0.00011 0.00000 -0.00086 -0.00086 -0.01020 D18 0.45600 0.00013 0.00000 0.00095 0.00095 0.45695 D19 3.12745 0.00003 0.00000 0.00114 0.00114 3.12859 D20 2.05078 -0.00008 0.00000 -0.00018 -0.00018 2.05060 D21 -1.56095 -0.00019 0.00000 0.00001 0.00001 -1.56094 D22 -1.83199 -0.00001 0.00000 -0.00043 -0.00043 -1.83242 D23 2.42453 -0.00002 0.00000 -0.00089 -0.00089 2.42364 D24 0.07058 0.00000 0.00000 -0.00067 -0.00067 0.06991 D25 -0.00058 0.00002 0.00000 0.00053 0.00053 -0.00004 D26 -2.63753 0.00006 0.00000 -0.00063 -0.00063 -2.63816 D27 2.63752 -0.00009 0.00000 0.00039 0.00039 2.63791 D28 0.00056 -0.00005 0.00000 -0.00077 -0.00077 -0.00021 D29 2.76475 -0.00021 0.00000 0.00067 0.00067 2.76541 D30 -1.45736 -0.00025 0.00000 0.00004 0.00004 -1.45732 D31 0.74019 -0.00035 0.00000 0.00081 0.00081 0.74100 D32 2.02918 0.00008 0.00000 -0.00027 -0.00027 2.02891 D33 -0.00082 0.00001 0.00000 0.00047 0.00047 -0.00036 D34 -2.08829 -0.00011 0.00000 -0.00032 -0.00032 -2.08861 D35 -0.00077 0.00006 0.00000 0.00040 0.00040 -0.00037 D36 -2.03078 0.00000 0.00000 0.00114 0.00114 -2.02964 D37 2.16494 -0.00013 0.00000 0.00035 0.00035 2.16529 D38 -2.16525 0.00017 0.00000 -0.00063 -0.00063 -2.16588 D39 2.08793 0.00010 0.00000 0.00011 0.00011 2.08804 D40 0.00046 -0.00002 0.00000 -0.00068 -0.00068 -0.00022 D41 -1.22022 -0.00001 0.00000 0.00024 0.00024 -1.21998 D42 1.53166 -0.00002 0.00000 0.00131 0.00131 1.53297 D43 0.79326 0.00001 0.00000 -0.00017 -0.00017 0.79310 D44 -2.73804 0.00000 0.00000 0.00090 0.00090 -2.73714 D45 2.95588 0.00003 0.00000 0.00078 0.00079 2.95666 D46 -0.57543 0.00003 0.00000 0.00186 0.00186 -0.57357 D47 1.45815 0.00011 0.00000 -0.00049 -0.00049 1.45766 D48 -2.76471 0.00015 0.00000 -0.00033 -0.00033 -2.76504 D49 -0.74025 0.00018 0.00000 -0.00045 -0.00045 -0.74070 D50 -2.95694 -0.00003 0.00000 0.00030 0.00030 -2.95664 D51 0.57387 0.00002 0.00000 0.00015 0.00015 0.57402 D52 -0.79366 -0.00001 0.00000 0.00053 0.00053 -0.79313 D53 2.73715 0.00004 0.00000 0.00038 0.00038 2.73754 D54 1.22049 -0.00006 0.00000 -0.00050 -0.00050 1.21999 D55 -1.53188 -0.00001 0.00000 -0.00065 -0.00065 -1.53253 D56 -0.59901 -0.00005 0.00000 -0.00085 -0.00085 -0.59987 D57 2.71170 -0.00004 0.00000 -0.00070 -0.00070 2.71101 D58 2.95007 -0.00001 0.00000 -0.00109 -0.00109 2.94897 D59 -0.02240 0.00000 0.00000 -0.00094 -0.00094 -0.02334 D60 -2.70816 0.00000 0.00000 -0.00312 -0.00312 -2.71128 D61 0.60193 -0.00001 0.00000 -0.00255 -0.00255 0.59938 D62 0.02566 -0.00002 0.00000 -0.00217 -0.00216 0.02350 D63 -2.94743 -0.00002 0.00000 -0.00160 -0.00159 -2.94903 D64 -0.00173 0.00005 0.00000 0.00200 0.00200 0.00026 D65 2.97138 0.00003 0.00000 0.00185 0.00185 2.97323 D66 -2.97549 0.00004 0.00000 0.00257 0.00257 -2.97292 D67 -0.00237 0.00003 0.00000 0.00242 0.00242 0.00005 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.006090 0.001800 NO RMS Displacement 0.001096 0.001200 YES Predicted change in Energy=-1.141846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.862345 0.680280 -3.477483 2 6 0 -10.183369 0.212281 -3.629085 3 8 0 -10.325027 -0.999895 -3.645841 4 6 0 -8.895446 2.089225 -3.506383 5 8 0 -7.817956 2.653840 -3.406762 6 6 0 -10.305600 2.538873 -3.661412 7 1 0 -10.531000 3.503294 -4.122756 8 6 0 -11.102219 1.377924 -3.737268 9 1 0 -12.053010 1.285286 -4.267486 10 6 0 -10.992810 1.051281 -0.924484 11 1 0 -11.403181 0.817411 0.097850 12 1 0 -10.361405 0.169534 -1.219934 13 6 0 -10.132814 2.304397 -0.842675 14 1 0 -9.066217 2.056466 -1.096381 15 1 0 -10.125896 2.679210 0.219276 16 6 0 -10.621892 3.418253 -1.702645 17 1 0 -9.937100 4.274518 -1.815896 18 6 0 -12.153846 1.186339 -1.848127 19 1 0 -12.696124 0.254681 -2.078090 20 6 0 -12.779749 2.423677 -1.994669 21 1 0 -13.828039 2.488714 -2.319846 22 6 0 -11.990524 3.573618 -1.919557 23 1 0 -12.410153 4.554639 -2.184853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409649 0.000000 3 O 2.234003 1.220540 0.000000 4 C 1.409629 2.279631 3.406730 0.000000 5 O 2.233984 3.406731 4.437605 1.220532 0.000000 6 C 2.360335 2.330025 3.538856 1.488204 2.503284 7 H 3.342184 3.345942 4.533055 2.248231 2.931693 8 C 2.360345 1.488191 2.503279 2.330043 3.538866 9 H 3.342226 2.248211 2.931623 3.346013 4.533152 10 C 3.345793 2.945163 3.472613 3.484604 4.337003 11 H 4.388355 3.967892 4.298865 4.571295 5.339346 12 H 2.757639 2.416099 2.693309 3.325974 4.174102 13 C 3.345752 3.484765 4.337399 2.944948 3.472063 14 H 2.757735 3.326205 4.174409 2.416267 2.693116 15 H 4.388429 4.571535 5.339906 3.967698 4.298300 16 C 3.707094 3.765864 4.835718 2.828498 3.369035 17 H 4.102988 4.455342 5.596304 2.952676 3.106159 18 C 3.707408 2.829025 3.369862 3.765924 4.835581 19 H 4.103328 2.953189 3.107074 4.455415 5.596236 20 C 4.536984 3.781901 4.524696 4.181501 5.163949 21 H 5.410052 4.492201 5.118569 5.089001 6.109807 22 C 4.536964 4.181732 5.164393 3.781659 4.524168 23 H 5.410035 5.089248 6.110244 4.491978 5.118043 6 7 8 9 10 6 C 0.000000 7 H 1.092589 0.000000 8 C 1.410021 2.234299 0.000000 9 H 2.234334 2.693886 1.092574 0.000000 10 C 3.189978 4.056425 2.833799 3.514889 0.000000 11 H 4.277870 5.078207 3.887529 4.438169 1.126173 12 H 3.402602 4.423698 2.888941 3.659782 1.124029 13 C 2.833745 3.514945 3.190104 4.056484 1.522033 14 H 2.889320 3.660307 3.402941 4.423975 2.179841 15 H 3.887380 4.438070 4.277943 5.078172 2.170226 16 C 2.170280 2.423310 2.921189 3.629883 2.519061 17 H 2.560114 2.503818 3.665983 4.407139 3.506907 18 C 2.921193 3.629856 2.170594 2.423480 1.489753 19 H 3.665931 4.407030 2.560289 2.503836 2.206050 20 C 2.985418 3.278903 2.635215 2.643819 2.494377 21 H 3.769601 3.892342 3.266961 2.896941 3.471566 22 C 2.635095 2.643718 2.985671 3.279198 2.889253 23 H 3.266907 2.896897 3.769907 3.892760 3.983830 11 12 13 14 15 11 H 0.000000 12 H 1.800443 0.000000 13 C 2.170149 2.179958 0.000000 14 H 2.902213 2.292006 1.124040 0.000000 15 H 2.261084 2.902631 1.126177 1.800467 0.000000 16 C 3.258309 3.294699 1.489772 2.154564 2.118013 17 H 4.214666 4.169665 2.206092 2.489156 2.592794 18 C 2.118121 2.154383 2.519039 3.294799 3.258130 19 H 2.592891 2.488894 3.506871 4.169701 4.214536 20 C 2.975512 3.395551 2.889218 3.838240 3.465514 21 H 3.810308 4.313461 3.983803 4.935448 4.493250 22 C 3.465773 3.838136 2.494330 3.395724 2.975132 23 H 4.493507 4.935340 3.471498 4.313647 3.809842 16 17 18 19 20 16 C 0.000000 17 H 1.102251 0.000000 18 C 2.710994 3.801560 0.000000 19 H 3.801524 4.882628 1.102240 0.000000 20 C 2.393911 3.396797 1.394358 2.172210 0.000000 21 H 3.394754 4.310739 2.172929 2.516064 1.099491 22 C 1.394397 2.172224 2.393925 3.396814 1.396740 23 H 2.172964 2.516066 3.394779 4.310779 2.171122 21 22 23 21 H 0.000000 22 C 2.171107 0.000000 23 H 2.509317 1.099487 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 8 0 -2.077026 -0.000333 0.274329 2 6 0 -1.425362 1.139658 -0.238374 3 8 0 -1.886649 2.218528 0.097739 4 6 0 -1.424862 -1.139973 -0.238464 5 8 0 -1.885520 -2.219077 0.097731 6 6 0 -0.291946 -0.704872 -1.099824 7 1 0 0.066376 -1.346645 -1.908207 8 6 0 -0.292237 0.705150 -1.099734 9 1 0 0.065965 1.347242 -1.907896 10 6 0 0.965722 0.761056 1.438934 11 1 0 1.692524 1.130563 2.215780 12 1 0 -0.045119 1.145991 1.744659 13 6 0 0.965902 -0.760976 1.438833 14 1 0 -0.044806 -1.146015 1.744906 15 1 0 1.693046 -1.130520 2.215347 16 6 0 1.370707 -1.355331 0.134113 17 1 0 1.211961 -2.441163 0.030547 18 6 0 1.370665 1.355663 0.134393 19 1 0 1.211697 2.441465 0.030962 20 6 0 2.306605 0.698637 -0.663458 21 1 0 2.914922 1.255005 -1.390978 22 6 0 2.306766 -0.698104 -0.663502 23 1 0 2.915234 -1.254312 -1.391013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200952 0.8808456 0.6754031 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 470.5604231832 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 0.000002 -0.000391 Ang= 0.05 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) = -0.504198154392E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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 8 -0.000000139 -0.000009668 -0.000025679 2 6 -0.000002249 -0.000011500 0.000014123 3 8 0.000007799 0.000017974 0.000007390 4 6 -0.000004593 -0.000000866 0.000024253 5 8 0.000002639 -0.000003625 -0.000002549 6 6 0.000040915 0.000064957 -0.000033552 7 1 0.000002034 -0.000000703 0.000000284 8 6 -0.000034895 -0.000049769 -0.000017264 9 1 -0.000003113 0.000000149 -0.000001165 10 6 -0.000025306 -0.000029419 0.000007865 11 1 -0.000004329 -0.000004556 -0.000003645 12 1 0.000009511 0.000011416 0.000007389 13 6 0.000031944 0.000024808 0.000001833 14 1 -0.000014097 0.000008781 -0.000001533 15 1 0.000003222 -0.000006717 0.000000268 16 6 -0.000027013 0.000007796 0.000021457 17 1 0.000001337 -0.000004369 0.000001576 18 6 -0.000007632 0.000004932 -0.000002217 19 1 -0.000004190 -0.000002425 0.000002002 20 6 -0.000024061 -0.000037600 0.000010324 21 1 -0.000000406 -0.000000990 0.000001669 22 6 0.000052217 0.000021009 -0.000013814 23 1 0.000000407 0.000000384 0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064957 RMS 0.000018617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064777 RMS 0.000012182 Search for a saddle point. Step number 48 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 12 16 17 18 19 20 22 24 25 27 28 29 31 32 33 35 36 37 38 39 40 41 42 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.37058 0.00140 0.00423 0.00773 0.00836 Eigenvalues --- 0.01101 0.01441 0.01444 0.01666 0.02199 Eigenvalues --- 0.02479 0.02616 0.02737 0.02969 0.03014 Eigenvalues --- 0.03391 0.03450 0.04143 0.04410 0.04639 Eigenvalues --- 0.06024 0.06904 0.07453 0.07637 0.07842 Eigenvalues --- 0.08031 0.08991 0.09431 0.10209 0.10797 Eigenvalues --- 0.10991 0.11424 0.11805 0.15955 0.19282 Eigenvalues --- 0.19941 0.21053 0.21780 0.22997 0.24526 Eigenvalues --- 0.29111 0.29730 0.33713 0.34554 0.37520 Eigenvalues --- 0.38627 0.39813 0.39974 0.40575 0.41271 Eigenvalues --- 0.41894 0.42495 0.43142 0.44859 0.46650 Eigenvalues --- 0.52593 0.58692 0.69593 0.73027 0.83672 Eigenvalues --- 0.95158 1.00845 1.10022 Eigenvectors required to have negative eigenvalues: A33 A26 R10 R20 R22 1 -0.35146 -0.32667 0.29815 0.19839 0.19346 R24 D27 R5 D31 D60 1 -0.17359 -0.16865 -0.15941 -0.15812 0.14198 RFO step: Lambda0=9.490896402D-09 Lambda=-6.81887685D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014333 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66385 0.00000 0.00000 -0.00001 -0.00001 2.66384 R2 2.66381 0.00000 0.00000 0.00002 0.00002 2.66383 R3 2.30649 -0.00002 0.00000 -0.00001 -0.00001 2.30648 R4 2.81227 0.00001 0.00000 0.00001 0.00001 2.81228 R5 4.56577 0.00002 0.00000 0.00030 0.00030 4.56606 R6 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R7 2.81230 0.00000 0.00000 -0.00001 -0.00001 2.81228 R8 4.56608 0.00002 0.00000 0.00026 0.00026 4.56634 R9 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06468 R10 2.66455 0.00006 0.00000 0.00018 0.00018 2.66474 R11 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R12 2.12816 0.00000 0.00000 0.00000 0.00000 2.12816 R13 2.12411 0.00000 0.00000 -0.00001 -0.00001 2.12410 R14 2.87623 0.00003 0.00000 0.00001 0.00001 2.87623 R15 2.81522 0.00000 0.00000 0.00000 0.00000 2.81523 R16 2.12413 -0.00001 0.00000 -0.00002 -0.00002 2.12411 R17 2.12817 0.00000 0.00000 -0.00001 -0.00001 2.12816 R18 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R19 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R20 2.63503 -0.00002 0.00000 -0.00005 -0.00005 2.63498 R21 2.08293 0.00000 0.00000 0.00002 0.00002 2.08295 R22 2.63496 -0.00001 0.00000 0.00001 0.00001 2.63497 R23 2.07774 0.00000 0.00000 0.00000 0.00000 2.07773 R24 2.63946 0.00004 0.00000 0.00004 0.00004 2.63950 R25 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 1.88349 0.00001 0.00000 0.00000 0.00000 1.88349 A2 2.02635 -0.00001 0.00000 -0.00007 -0.00007 2.02628 A3 1.90327 0.00000 0.00000 0.00004 0.00004 1.90331 A4 1.53848 -0.00001 0.00000 0.00028 0.00028 1.53876 A5 2.35355 0.00001 0.00000 0.00003 0.00003 2.35358 A6 1.55836 -0.00002 0.00000 -0.00037 -0.00037 1.55799 A7 1.61165 0.00003 0.00000 0.00005 0.00005 1.61171 A8 2.02636 0.00000 0.00000 -0.00005 -0.00005 2.02631 A9 1.90327 0.00001 0.00000 0.00004 0.00004 1.90331 A10 1.53845 -0.00001 0.00000 0.00019 0.00019 1.53864 A11 2.35355 0.00000 0.00000 0.00001 0.00001 2.35356 A12 1.55805 0.00000 0.00000 0.00006 0.00006 1.55811 A13 1.61184 0.00003 0.00000 -0.00013 -0.00013 1.61171 A14 2.10153 0.00000 0.00000 0.00003 0.00003 2.10155 A15 1.86729 -0.00001 0.00000 -0.00003 -0.00003 1.86726 A16 2.19877 0.00001 0.00000 -0.00001 -0.00001 2.19876 A17 1.86729 -0.00001 0.00000 -0.00004 -0.00004 1.86725 A18 2.10153 0.00000 0.00000 0.00004 0.00004 2.10157 A19 2.19885 0.00001 0.00000 -0.00005 -0.00005 2.19880 A20 1.85501 0.00000 0.00000 -0.00002 -0.00002 1.85498 A21 1.90506 0.00001 0.00000 0.00006 0.00006 1.90512 A22 1.87305 -0.00001 0.00000 -0.00004 -0.00004 1.87300 A23 1.92046 -0.00002 0.00000 -0.00010 -0.00010 1.92036 A24 1.92403 0.00001 0.00000 0.00010 0.00010 1.92414 A25 1.98127 0.00000 0.00000 0.00000 0.00000 1.98127 A26 1.86461 0.00004 0.00000 -0.00019 -0.00019 1.86442 A27 1.92029 -0.00001 0.00000 0.00002 0.00002 1.92031 A28 1.90516 0.00000 0.00000 -0.00001 -0.00001 1.90515 A29 1.98127 0.00000 0.00000 0.00000 0.00000 1.98127 A30 1.85503 0.00000 0.00000 -0.00004 -0.00004 1.85498 A31 1.92425 0.00001 0.00000 -0.00005 -0.00005 1.92420 A32 1.87288 0.00000 0.00000 0.00009 0.00009 1.87297 A33 1.86418 0.00005 0.00000 0.00011 0.00011 1.86429 A34 2.02213 0.00000 0.00000 -0.00004 -0.00004 2.02209 A35 2.08901 0.00000 0.00000 0.00005 0.00005 2.08906 A36 2.10279 0.00000 0.00000 0.00001 0.00001 2.10280 A37 2.02211 0.00000 0.00000 0.00000 0.00000 2.02211 A38 2.08914 -0.00001 0.00000 -0.00004 -0.00004 2.08910 A39 2.10283 0.00000 0.00000 -0.00003 -0.00003 2.10280 A40 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A41 2.06156 -0.00001 0.00000 -0.00003 -0.00003 2.06153 A42 2.10127 0.00000 0.00000 0.00001 0.00001 2.10128 A43 2.06149 0.00001 0.00000 0.00002 0.00002 2.06152 A44 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A45 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 D1 3.12255 0.00001 0.00000 0.00054 0.00054 3.12309 D2 -0.01666 0.00002 0.00000 0.00042 0.00042 -0.01624 D3 -1.61954 -0.00001 0.00000 0.00027 0.00027 -1.61927 D4 -3.12275 -0.00001 0.00000 -0.00028 -0.00028 -3.12304 D5 0.01663 -0.00002 0.00000 -0.00037 -0.00037 0.01627 D6 1.61969 0.00000 0.00000 -0.00044 -0.00044 1.61925 D7 0.01028 -0.00001 0.00000 -0.00031 -0.00031 0.00996 D8 2.68211 -0.00001 0.00000 -0.00043 -0.00043 2.68168 D9 -3.12829 0.00000 0.00000 -0.00047 -0.00047 -3.12876 D10 -0.45646 0.00001 0.00000 -0.00059 -0.00059 -0.45705 D11 1.56098 -0.00001 0.00000 0.00000 0.00000 1.56098 D12 -2.05037 0.00000 0.00000 -0.00012 -0.00012 -2.05049 D13 1.83202 0.00001 0.00000 0.00019 0.00019 1.83221 D14 -2.42407 0.00000 0.00000 0.00012 0.00012 -2.42394 D15 -0.07032 0.00001 0.00000 0.00014 0.00014 -0.07018 D16 -2.68185 0.00001 0.00000 0.00020 0.00020 -2.68165 D17 -0.01020 0.00001 0.00000 0.00017 0.00017 -0.01003 D18 0.45695 -0.00001 0.00000 0.00009 0.00009 0.45704 D19 3.12859 0.00000 0.00000 0.00006 0.00006 3.12866 D20 2.05060 0.00001 0.00000 0.00005 0.00005 2.05065 D21 -1.56094 0.00002 0.00000 0.00002 0.00002 -1.56092 D22 -1.83242 0.00000 0.00000 0.00005 0.00005 -1.83237 D23 2.42364 0.00001 0.00000 0.00010 0.00010 2.42375 D24 0.06991 0.00001 0.00000 0.00010 0.00010 0.07001 D25 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D26 -2.63816 0.00000 0.00000 0.00018 0.00018 -2.63798 D27 2.63791 0.00000 0.00000 0.00006 0.00006 2.63797 D28 -0.00021 0.00000 0.00000 0.00016 0.00016 -0.00006 D29 2.76541 0.00001 0.00000 -0.00015 -0.00015 2.76526 D30 -1.45732 0.00001 0.00000 -0.00014 -0.00014 -1.45746 D31 0.74100 0.00001 0.00000 -0.00014 -0.00014 0.74086 D32 2.02891 0.00000 0.00000 0.00021 0.00021 2.02912 D33 -0.00036 0.00000 0.00000 0.00026 0.00026 -0.00010 D34 -2.08861 0.00000 0.00000 0.00016 0.00016 -2.08846 D35 -0.00037 0.00000 0.00000 0.00026 0.00026 -0.00011 D36 -2.02964 0.00001 0.00000 0.00031 0.00031 -2.02933 D37 2.16529 0.00001 0.00000 0.00021 0.00021 2.16550 D38 -2.16588 0.00000 0.00000 0.00020 0.00020 -2.16568 D39 2.08804 0.00000 0.00000 0.00025 0.00025 2.08829 D40 -0.00022 0.00000 0.00000 0.00015 0.00015 -0.00007 D41 -1.21998 0.00001 0.00000 0.00009 0.00009 -1.21990 D42 1.53297 0.00001 0.00000 -0.00011 -0.00011 1.53286 D43 0.79310 0.00001 0.00000 0.00009 0.00009 0.79319 D44 -2.73714 0.00001 0.00000 -0.00011 -0.00011 -2.73724 D45 2.95666 0.00000 0.00000 0.00004 0.00004 2.95670 D46 -0.57357 0.00000 0.00000 -0.00016 -0.00016 -0.57373 D47 1.45766 -0.00001 0.00000 -0.00004 -0.00004 1.45761 D48 -2.76504 -0.00001 0.00000 -0.00007 -0.00007 -2.76511 D49 -0.74070 -0.00001 0.00000 -0.00002 -0.00002 -0.74072 D50 -2.95664 0.00000 0.00000 -0.00009 -0.00009 -2.95673 D51 0.57402 0.00000 0.00000 -0.00015 -0.00015 0.57387 D52 -0.79313 0.00000 0.00000 -0.00010 -0.00010 -0.79323 D53 2.73754 0.00000 0.00000 -0.00017 -0.00017 2.73737 D54 1.21999 0.00000 0.00000 -0.00013 -0.00013 1.21986 D55 -1.53253 0.00000 0.00000 -0.00020 -0.00020 -1.53273 D56 -0.59987 0.00000 0.00000 0.00017 0.00017 -0.59969 D57 2.71101 0.00000 0.00000 0.00004 0.00004 2.71104 D58 2.94897 0.00000 0.00000 0.00012 0.00012 2.94909 D59 -0.02334 0.00000 0.00000 -0.00002 -0.00002 -0.02336 D60 -2.71128 0.00000 0.00000 0.00011 0.00011 -2.71117 D61 0.59938 0.00000 0.00000 0.00018 0.00018 0.59955 D62 0.02350 0.00000 0.00000 -0.00009 -0.00009 0.02341 D63 -2.94903 0.00000 0.00000 -0.00002 -0.00002 -2.94905 D64 0.00026 -0.00001 0.00000 -0.00019 -0.00019 0.00007 D65 2.97323 0.00000 0.00000 -0.00005 -0.00005 2.97318 D66 -2.97292 0.00000 0.00000 -0.00012 -0.00012 -2.97304 D67 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000933 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-2.934907D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4096 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,8) 1.4882 -DE/DX = 0.0 ! ! R5 R(2,12) 2.4161 -DE/DX = 0.0 ! ! R6 R(4,5) 1.2205 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4882 -DE/DX = 0.0 ! ! R8 R(4,14) 2.4163 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R10 R(6,8) 1.41 -DE/DX = 0.0001 ! ! R11 R(8,9) 1.0926 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1262 -DE/DX = 0.0 ! ! R13 R(10,12) 1.124 -DE/DX = 0.0 ! ! R14 R(10,13) 1.522 -DE/DX = 0.0 ! ! R15 R(10,18) 1.4898 -DE/DX = 0.0 ! ! R16 R(13,14) 1.124 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R18 R(13,16) 1.4898 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1023 -DE/DX = 0.0 ! ! R20 R(16,22) 1.3944 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1022 -DE/DX = 0.0 ! ! R22 R(18,20) 1.3944 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0995 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3967 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.9162 -DE/DX = 0.0 ! ! A2 A(1,2,3) 116.1016 -DE/DX = 0.0 ! ! A3 A(1,2,8) 109.0496 -DE/DX = 0.0 ! ! A4 A(1,2,12) 88.1486 -DE/DX = 0.0 ! ! A5 A(3,2,8) 134.8486 -DE/DX = 0.0 ! ! A6 A(3,2,12) 89.2875 -DE/DX = 0.0 ! ! A7 A(8,2,12) 92.341 -DE/DX = 0.0 ! ! A8 A(1,4,5) 116.1019 -DE/DX = 0.0 ! ! A9 A(1,4,6) 109.0493 -DE/DX = 0.0 ! ! A10 A(1,4,14) 88.1467 -DE/DX = 0.0 ! ! A11 A(5,4,6) 134.8486 -DE/DX = 0.0 ! ! A12 A(5,4,14) 89.2698 -DE/DX = 0.0 ! ! A13 A(6,4,14) 92.3515 -DE/DX = 0.0 ! ! A14 A(4,6,7) 120.4087 -DE/DX = 0.0 ! ! A15 A(4,6,8) 106.9881 -DE/DX = 0.0 ! ! A16 A(7,6,8) 125.98 -DE/DX = 0.0 ! ! A17 A(2,8,6) 106.9876 -DE/DX = 0.0 ! ! A18 A(2,8,9) 120.4091 -DE/DX = 0.0 ! ! A19 A(6,8,9) 125.985 -DE/DX = 0.0 ! ! A20 A(11,10,12) 106.284 -DE/DX = 0.0 ! ! A21 A(11,10,13) 109.1521 -DE/DX = 0.0 ! ! A22 A(11,10,18) 107.3176 -DE/DX = 0.0 ! ! A23 A(12,10,13) 110.0344 -DE/DX = 0.0 ! ! A24 A(12,10,18) 110.239 -DE/DX = 0.0 ! ! A25 A(13,10,18) 113.5182 -DE/DX = 0.0 ! ! A26 A(2,12,10) 106.8344 -DE/DX = 0.0 ! ! A27 A(10,13,14) 110.0246 -DE/DX = 0.0 ! ! A28 A(10,13,15) 109.1578 -DE/DX = 0.0 ! ! A29 A(10,13,16) 113.5186 -DE/DX = 0.0 ! ! A30 A(14,13,15) 106.2851 -DE/DX = 0.0 ! ! A31 A(14,13,16) 110.2512 -DE/DX = 0.0 ! ! A32 A(15,13,16) 107.3079 -DE/DX = 0.0 ! ! A33 A(4,14,13) 106.8099 -DE/DX = 0.0001 ! ! A34 A(13,16,17) 115.8597 -DE/DX = 0.0 ! ! A35 A(13,16,22) 119.6913 -DE/DX = 0.0 ! ! A36 A(17,16,22) 120.4808 -DE/DX = 0.0 ! ! A37 A(10,18,19) 115.8583 -DE/DX = 0.0 ! ! A38 A(10,18,20) 119.699 -DE/DX = 0.0 ! ! A39 A(19,18,20) 120.4835 -DE/DX = 0.0 ! ! A40 A(18,20,21) 120.7673 -DE/DX = 0.0 ! ! A41 A(18,20,22) 118.1186 -DE/DX = 0.0 ! ! A42 A(21,20,22) 120.3937 -DE/DX = 0.0 ! ! A43 A(16,22,20) 118.1148 -DE/DX = 0.0 ! ! A44 A(16,22,23) 120.7676 -DE/DX = 0.0 ! ! A45 A(20,22,23) 120.3954 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 178.9087 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -0.9547 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -92.7927 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -178.9206 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 0.9531 -DE/DX = 0.0 ! ! D6 D(2,1,4,14) 92.8015 -DE/DX = 0.0 ! ! D7 D(1,2,8,6) 0.5889 -DE/DX = 0.0 ! ! D8 D(1,2,8,9) 153.6736 -DE/DX = 0.0 ! ! D9 D(3,2,8,6) -179.238 -DE/DX = 0.0 ! ! D10 D(3,2,8,9) -26.1533 -DE/DX = 0.0 ! ! D11 D(12,2,8,6) 89.4377 -DE/DX = 0.0 ! ! D12 D(12,2,8,9) -117.4776 -DE/DX = 0.0 ! ! D13 D(1,2,12,10) 104.9672 -DE/DX = 0.0 ! ! D14 D(3,2,12,10) -138.8888 -DE/DX = 0.0 ! ! D15 D(8,2,12,10) -4.0292 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -153.6587 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.5847 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 26.1813 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.2553 -DE/DX = 0.0 ! ! D20 D(14,4,6,7) 117.491 -DE/DX = 0.0 ! ! D21 D(14,4,6,8) -89.4351 -DE/DX = 0.0 ! ! D22 D(1,4,14,13) -104.9902 -DE/DX = 0.0 ! ! D23 D(5,4,14,13) 138.8646 -DE/DX = 0.0 ! ! D24 D(6,4,14,13) 4.0056 -DE/DX = 0.0 ! ! D25 D(4,6,8,2) -0.0025 -DE/DX = 0.0 ! ! D26 D(4,6,8,9) -151.1557 -DE/DX = 0.0 ! ! D27 D(7,6,8,2) 151.1409 -DE/DX = 0.0 ! ! D28 D(7,6,8,9) -0.0123 -DE/DX = 0.0 ! ! D29 D(11,10,12,2) 158.4464 -DE/DX = 0.0 ! ! D30 D(13,10,12,2) -83.4983 -DE/DX = 0.0 ! ! D31 D(18,10,12,2) 42.4561 -DE/DX = 0.0 ! ! D32 D(11,10,13,14) 116.248 -DE/DX = 0.0 ! ! D33 D(11,10,13,15) -0.0204 -DE/DX = 0.0 ! ! D34 D(11,10,13,16) -119.6688 -DE/DX = 0.0 ! ! D35 D(12,10,13,14) -0.0213 -DE/DX = 0.0 ! ! D36 D(12,10,13,15) -116.2896 -DE/DX = 0.0 ! ! D37 D(12,10,13,16) 124.062 -DE/DX = 0.0 ! ! D38 D(18,10,13,14) -124.0957 -DE/DX = 0.0 ! ! D39 D(18,10,13,15) 119.636 -DE/DX = 0.0 ! ! D40 D(18,10,13,16) -0.0124 -DE/DX = 0.0 ! ! D41 D(11,10,18,19) -69.8998 -DE/DX = 0.0 ! ! D42 D(11,10,18,20) 87.8328 -DE/DX = 0.0 ! ! D43 D(12,10,18,19) 45.441 -DE/DX = 0.0 ! ! D44 D(12,10,18,20) -156.8263 -DE/DX = 0.0 ! ! D45 D(13,10,18,19) 169.4043 -DE/DX = 0.0 ! ! D46 D(13,10,18,20) -32.8631 -DE/DX = 0.0 ! ! D47 D(10,13,14,4) 83.5175 -DE/DX = 0.0 ! ! D48 D(15,13,14,4) -158.4249 -DE/DX = 0.0 ! ! D49 D(16,13,14,4) -42.4391 -DE/DX = 0.0 ! ! D50 D(10,13,16,17) -169.403 -DE/DX = 0.0 ! ! D51 D(10,13,16,22) 32.8891 -DE/DX = 0.0 ! ! D52 D(14,13,16,17) -45.4428 -DE/DX = 0.0 ! ! D53 D(14,13,16,22) 156.8492 -DE/DX = 0.0 ! ! D54 D(15,13,16,17) 69.9004 -DE/DX = 0.0 ! ! D55 D(15,13,16,22) -87.8076 -DE/DX = 0.0 ! ! D56 D(13,16,22,20) -34.3697 -DE/DX = 0.0 ! ! D57 D(13,16,22,23) 155.3292 -DE/DX = 0.0 ! ! D58 D(17,16,22,20) 168.9638 -DE/DX = 0.0 ! ! D59 D(17,16,22,23) -1.3373 -DE/DX = 0.0 ! ! D60 D(10,18,20,21) -155.3451 -DE/DX = 0.0 ! ! D61 D(10,18,20,22) 34.3417 -DE/DX = 0.0 ! ! D62 D(19,18,20,21) 1.3464 -DE/DX = 0.0 ! ! D63 D(19,18,20,22) -168.9668 -DE/DX = 0.0 ! ! D64 D(18,20,22,16) 0.015 -DE/DX = 0.0 ! ! D65 D(18,20,22,23) 170.3536 -DE/DX = 0.0 ! ! D66 D(21,20,22,16) -170.3358 -DE/DX = 0.0 ! ! D67 D(21,20,22,23) 0.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.862345 0.680280 -3.477483 2 6 0 -10.183369 0.212281 -3.629085 3 8 0 -10.325027 -0.999895 -3.645841 4 6 0 -8.895446 2.089225 -3.506383 5 8 0 -7.817956 2.653840 -3.406762 6 6 0 -10.305600 2.538873 -3.661412 7 1 0 -10.531000 3.503294 -4.122756 8 6 0 -11.102219 1.377924 -3.737268 9 1 0 -12.053010 1.285286 -4.267486 10 6 0 -10.992810 1.051281 -0.924484 11 1 0 -11.403181 0.817411 0.097850 12 1 0 -10.361405 0.169534 -1.219934 13 6 0 -10.132814 2.304397 -0.842675 14 1 0 -9.066217 2.056466 -1.096381 15 1 0 -10.125896 2.679210 0.219276 16 6 0 -10.621892 3.418253 -1.702645 17 1 0 -9.937100 4.274518 -1.815896 18 6 0 -12.153846 1.186339 -1.848127 19 1 0 -12.696124 0.254681 -2.078090 20 6 0 -12.779749 2.423677 -1.994669 21 1 0 -13.828039 2.488714 -2.319846 22 6 0 -11.990524 3.573618 -1.919557 23 1 0 -12.410153 4.554639 -2.184853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409649 0.000000 3 O 2.234003 1.220540 0.000000 4 C 1.409629 2.279631 3.406730 0.000000 5 O 2.233984 3.406731 4.437605 1.220532 0.000000 6 C 2.360335 2.330025 3.538856 1.488204 2.503284 7 H 3.342184 3.345942 4.533055 2.248231 2.931693 8 C 2.360345 1.488191 2.503279 2.330043 3.538866 9 H 3.342226 2.248211 2.931623 3.346013 4.533152 10 C 3.345793 2.945163 3.472613 3.484604 4.337003 11 H 4.388355 3.967892 4.298865 4.571295 5.339346 12 H 2.757639 2.416099 2.693309 3.325974 4.174102 13 C 3.345752 3.484765 4.337399 2.944948 3.472063 14 H 2.757735 3.326205 4.174409 2.416267 2.693116 15 H 4.388429 4.571535 5.339906 3.967698 4.298300 16 C 3.707094 3.765864 4.835718 2.828498 3.369035 17 H 4.102988 4.455342 5.596304 2.952676 3.106159 18 C 3.707408 2.829025 3.369862 3.765924 4.835581 19 H 4.103328 2.953189 3.107074 4.455415 5.596236 20 C 4.536984 3.781901 4.524696 4.181501 5.163949 21 H 5.410052 4.492201 5.118569 5.089001 6.109807 22 C 4.536964 4.181732 5.164393 3.781659 4.524168 23 H 5.410035 5.089248 6.110244 4.491978 5.118043 6 7 8 9 10 6 C 0.000000 7 H 1.092589 0.000000 8 C 1.410021 2.234299 0.000000 9 H 2.234334 2.693886 1.092574 0.000000 10 C 3.189978 4.056425 2.833799 3.514889 0.000000 11 H 4.277870 5.078207 3.887529 4.438169 1.126173 12 H 3.402602 4.423698 2.888941 3.659782 1.124029 13 C 2.833745 3.514945 3.190104 4.056484 1.522033 14 H 2.889320 3.660307 3.402941 4.423975 2.179841 15 H 3.887380 4.438070 4.277943 5.078172 2.170226 16 C 2.170280 2.423310 2.921189 3.629883 2.519061 17 H 2.560114 2.503818 3.665983 4.407139 3.506907 18 C 2.921193 3.629856 2.170594 2.423480 1.489753 19 H 3.665931 4.407030 2.560289 2.503836 2.206050 20 C 2.985418 3.278903 2.635215 2.643819 2.494377 21 H 3.769601 3.892342 3.266961 2.896941 3.471566 22 C 2.635095 2.643718 2.985671 3.279198 2.889253 23 H 3.266907 2.896897 3.769907 3.892760 3.983830 11 12 13 14 15 11 H 0.000000 12 H 1.800443 0.000000 13 C 2.170149 2.179958 0.000000 14 H 2.902213 2.292006 1.124040 0.000000 15 H 2.261084 2.902631 1.126177 1.800467 0.000000 16 C 3.258309 3.294699 1.489772 2.154564 2.118013 17 H 4.214666 4.169665 2.206092 2.489156 2.592794 18 C 2.118121 2.154383 2.519039 3.294799 3.258130 19 H 2.592891 2.488894 3.506871 4.169701 4.214536 20 C 2.975512 3.395551 2.889218 3.838240 3.465514 21 H 3.810308 4.313461 3.983803 4.935448 4.493250 22 C 3.465773 3.838136 2.494330 3.395724 2.975132 23 H 4.493507 4.935340 3.471498 4.313647 3.809842 16 17 18 19 20 16 C 0.000000 17 H 1.102251 0.000000 18 C 2.710994 3.801560 0.000000 19 H 3.801524 4.882628 1.102240 0.000000 20 C 2.393911 3.396797 1.394358 2.172210 0.000000 21 H 3.394754 4.310739 2.172929 2.516064 1.099491 22 C 1.394397 2.172224 2.393925 3.396814 1.396740 23 H 2.172964 2.516066 3.394779 4.310779 2.171122 21 22 23 21 H 0.000000 22 C 2.171107 0.000000 23 H 2.509317 1.099487 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 8 0 -2.077026 -0.000333 0.274329 2 6 0 -1.425362 1.139658 -0.238374 3 8 0 -1.886649 2.218528 0.097739 4 6 0 -1.424862 -1.139973 -0.238464 5 8 0 -1.885520 -2.219077 0.097731 6 6 0 -0.291946 -0.704872 -1.099824 7 1 0 0.066376 -1.346645 -1.908207 8 6 0 -0.292237 0.705150 -1.099734 9 1 0 0.065965 1.347242 -1.907896 10 6 0 0.965722 0.761056 1.438934 11 1 0 1.692524 1.130563 2.215780 12 1 0 -0.045119 1.145991 1.744659 13 6 0 0.965902 -0.760976 1.438833 14 1 0 -0.044806 -1.146015 1.744906 15 1 0 1.693046 -1.130520 2.215347 16 6 0 1.370707 -1.355331 0.134113 17 1 0 1.211961 -2.441163 0.030547 18 6 0 1.370665 1.355663 0.134393 19 1 0 1.211697 2.441465 0.030962 20 6 0 2.306605 0.698637 -0.663458 21 1 0 2.914922 1.255005 -1.390978 22 6 0 2.306766 -0.698104 -0.663502 23 1 0 2.915234 -1.254312 -1.391013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200952 0.8808456 0.6754031 ********************************************************************** 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 -- -1.55557 -1.45667 -1.44457 -1.36912 -1.23241 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81030 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58330 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54277 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46963 -0.45537 -0.45531 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36671 -0.34273 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10605 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13833 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264537 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.677295 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.263245 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677297 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.263249 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205110 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829384 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205235 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829370 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151504 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897104 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892510 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 4.151502 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892497 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897111 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080774 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861885 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080720 19 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861891 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.148989 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859926 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.148939 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859926 Mulliken charges: 1 1 O -0.264537 2 C 0.322705 3 O -0.263245 4 C 0.322703 5 O -0.263249 6 C -0.205110 7 H 0.170616 8 C -0.205235 9 H 0.170630 10 C -0.151504 11 H 0.102896 12 H 0.107490 13 C -0.151502 14 H 0.107503 15 H 0.102889 16 C -0.080774 17 H 0.138115 18 C -0.080720 19 H 0.138109 20 C -0.148989 21 H 0.140074 22 C -0.148939 23 H 0.140074 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264537 2 C 0.322705 3 O -0.263245 4 C 0.322703 5 O -0.263249 6 C -0.034494 8 C -0.034605 10 C 0.058882 13 C 0.058890 16 C 0.057342 18 C 0.057389 20 C -0.008915 22 C -0.008865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2715 Y= 0.0008 Z= -1.7786 Tot= 5.5635 N-N= 4.705604231832D+02 E-N=-8.432721020683D+02 KE=-4.715051862430D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RAM1|ZDO|C10H10O3|OI513|14-Dec-2015 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|O,-8.8623452444,0.6802804964,-3.4 774833255|C,-10.1833690435,0.2122808128,-3.6290849723|O,-10.325027181, -0.999894692,-3.6458412534|C,-8.8954463426,2.0892246669,-3.5063829118| O,-7.8179564597,2.6538398145,-3.4067622121|C,-10.3055998075,2.53887341 95,-3.6614115852|H,-10.5309995254,3.5032943422,-4.1227559108|C,-11.102 218686,1.3779237952,-3.7372675012|H,-12.0530099229,1.2852858242,-4.267 4857035|C,-10.9928102535,1.0512812821,-0.924483828|H,-11.4031807156,0. 8174108379,0.0978504805|H,-10.3614054433,0.169533656,-1.2199335827|C,- 10.1328143323,2.3043966655,-0.8426750669|H,-9.0662171188,2.0564655789, -1.0963805084|H,-10.1258956827,2.6792103843,0.2192762744|C,-10.6218918 685,3.4182526382,-1.7026451263|H,-9.9370997027,4.2745183717,-1.8158963 507|C,-12.1538464802,1.1863385404,-1.8481272375|H,-12.6961244126,0.254 6810325,-2.0780900536|C,-12.7797494365,2.423676687,-1.9946689593|H,-13 .8280387259,2.488713851,-2.3198456282|C,-11.990524145,3.5736177413,-1. 9195568123|H,-12.4101525693,4.5546389533,-2.1848528352||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0504198|RMSD=6.507e-009|RMSF=1.862e-005|Dip ole=-1.7717299,1.1830752,0.502278|PG=C01 [X(C10H10O3)]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 19:55:44 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-8.8623452444,0.6802804964,-3.4774833255 C,0,-10.1833690435,0.2122808128,-3.6290849723 O,0,-10.325027181,-0.999894692,-3.6458412534 C,0,-8.8954463426,2.0892246669,-3.5063829118 O,0,-7.8179564597,2.6538398145,-3.4067622121 C,0,-10.3055998075,2.5388734195,-3.6614115852 H,0,-10.5309995254,3.5032943422,-4.1227559108 C,0,-11.102218686,1.3779237952,-3.7372675012 H,0,-12.0530099229,1.2852858242,-4.2674857035 C,0,-10.9928102535,1.0512812821,-0.924483828 H,0,-11.4031807156,0.8174108379,0.0978504805 H,0,-10.3614054433,0.169533656,-1.2199335827 C,0,-10.1328143323,2.3043966655,-0.8426750669 H,0,-9.0662171188,2.0564655789,-1.0963805084 H,0,-10.1258956827,2.6792103843,0.2192762744 C,0,-10.6218918685,3.4182526382,-1.7026451263 H,0,-9.9370997027,4.2745183717,-1.8158963507 C,0,-12.1538464802,1.1863385404,-1.8481272375 H,0,-12.6961244126,0.2546810325,-2.0780900536 C,0,-12.7797494365,2.423676687,-1.9946689593 H,0,-13.8280387259,2.488713851,-2.3198456282 C,0,-11.990524145,3.5736177413,-1.9195568123 H,0,-12.4101525693,4.5546389533,-2.1848528352 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.4882 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.4161 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.2205 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4882 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.4163 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.41 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.1262 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.124 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.522 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.4898 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.1262 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.4898 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1023 calculate D2E/DX2 analytically ! ! R20 R(16,22) 1.3944 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1022 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.3944 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0995 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3967 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.9162 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 116.1016 calculate D2E/DX2 analytically ! ! A3 A(1,2,8) 109.0496 calculate D2E/DX2 analytically ! ! A4 A(1,2,12) 88.1486 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 134.8486 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 89.2875 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 92.341 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 116.1019 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 109.0493 calculate D2E/DX2 analytically ! ! A10 A(1,4,14) 88.1467 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 134.8486 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 89.2698 calculate D2E/DX2 analytically ! ! A13 A(6,4,14) 92.3515 calculate D2E/DX2 analytically ! ! A14 A(4,6,7) 120.4087 calculate D2E/DX2 analytically ! ! A15 A(4,6,8) 106.9881 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 125.98 calculate D2E/DX2 analytically ! ! A17 A(2,8,6) 106.9876 calculate D2E/DX2 analytically ! ! A18 A(2,8,9) 120.4091 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 125.985 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 106.284 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 109.1521 calculate D2E/DX2 analytically ! ! A22 A(11,10,18) 107.3176 calculate D2E/DX2 analytically ! ! A23 A(12,10,13) 110.0344 calculate D2E/DX2 analytically ! ! A24 A(12,10,18) 110.239 calculate D2E/DX2 analytically ! ! A25 A(13,10,18) 113.5182 calculate D2E/DX2 analytically ! ! A26 A(2,12,10) 106.8344 calculate D2E/DX2 analytically ! ! A27 A(10,13,14) 110.0246 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 109.1578 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 113.5186 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 106.2851 calculate D2E/DX2 analytically ! ! A31 A(14,13,16) 110.2512 calculate D2E/DX2 analytically ! ! A32 A(15,13,16) 107.3079 calculate D2E/DX2 analytically ! ! A33 A(4,14,13) 106.8099 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 115.8597 calculate D2E/DX2 analytically ! ! A35 A(13,16,22) 119.6913 calculate D2E/DX2 analytically ! ! A36 A(17,16,22) 120.4808 calculate D2E/DX2 analytically ! ! A37 A(10,18,19) 115.8583 calculate D2E/DX2 analytically ! ! A38 A(10,18,20) 119.699 calculate D2E/DX2 analytically ! ! A39 A(19,18,20) 120.4835 calculate D2E/DX2 analytically ! ! A40 A(18,20,21) 120.7673 calculate D2E/DX2 analytically ! ! A41 A(18,20,22) 118.1186 calculate D2E/DX2 analytically ! ! A42 A(21,20,22) 120.3937 calculate D2E/DX2 analytically ! ! A43 A(16,22,20) 118.1148 calculate D2E/DX2 analytically ! ! A44 A(16,22,23) 120.7676 calculate D2E/DX2 analytically ! ! A45 A(20,22,23) 120.3954 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 178.9087 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -0.9547 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -92.7927 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -178.9206 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.9531 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,14) 92.8015 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,6) 0.5889 calculate D2E/DX2 analytically ! ! D8 D(1,2,8,9) 153.6736 calculate D2E/DX2 analytically ! ! D9 D(3,2,8,6) -179.238 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,9) -26.1533 calculate D2E/DX2 analytically ! ! D11 D(12,2,8,6) 89.4377 calculate D2E/DX2 analytically ! ! D12 D(12,2,8,9) -117.4776 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,10) 104.9672 calculate D2E/DX2 analytically ! ! D14 D(3,2,12,10) -138.8888 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,10) -4.0292 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -153.6587 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.5847 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 26.1813 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 179.2553 calculate D2E/DX2 analytically ! ! D20 D(14,4,6,7) 117.491 calculate D2E/DX2 analytically ! ! D21 D(14,4,6,8) -89.4351 calculate D2E/DX2 analytically ! ! D22 D(1,4,14,13) -104.9902 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,13) 138.8646 calculate D2E/DX2 analytically ! ! D24 D(6,4,14,13) 4.0056 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,2) -0.0025 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,9) -151.1557 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,2) 151.1409 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,9) -0.0123 calculate D2E/DX2 analytically ! ! D29 D(11,10,12,2) 158.4464 calculate D2E/DX2 analytically ! ! D30 D(13,10,12,2) -83.4983 calculate D2E/DX2 analytically ! ! D31 D(18,10,12,2) 42.4561 calculate D2E/DX2 analytically ! ! D32 D(11,10,13,14) 116.248 calculate D2E/DX2 analytically ! ! D33 D(11,10,13,15) -0.0204 calculate D2E/DX2 analytically ! ! D34 D(11,10,13,16) -119.6688 calculate D2E/DX2 analytically ! ! D35 D(12,10,13,14) -0.0213 calculate D2E/DX2 analytically ! ! D36 D(12,10,13,15) -116.2896 calculate D2E/DX2 analytically ! ! D37 D(12,10,13,16) 124.062 calculate D2E/DX2 analytically ! ! D38 D(18,10,13,14) -124.0957 calculate D2E/DX2 analytically ! ! D39 D(18,10,13,15) 119.636 calculate D2E/DX2 analytically ! ! D40 D(18,10,13,16) -0.0124 calculate D2E/DX2 analytically ! ! D41 D(11,10,18,19) -69.8998 calculate D2E/DX2 analytically ! ! D42 D(11,10,18,20) 87.8328 calculate D2E/DX2 analytically ! ! D43 D(12,10,18,19) 45.441 calculate D2E/DX2 analytically ! ! D44 D(12,10,18,20) -156.8263 calculate D2E/DX2 analytically ! ! D45 D(13,10,18,19) 169.4043 calculate D2E/DX2 analytically ! ! D46 D(13,10,18,20) -32.8631 calculate D2E/DX2 analytically ! ! D47 D(10,13,14,4) 83.5175 calculate D2E/DX2 analytically ! ! D48 D(15,13,14,4) -158.4249 calculate D2E/DX2 analytically ! ! D49 D(16,13,14,4) -42.4391 calculate D2E/DX2 analytically ! ! D50 D(10,13,16,17) -169.403 calculate D2E/DX2 analytically ! ! D51 D(10,13,16,22) 32.8891 calculate D2E/DX2 analytically ! ! D52 D(14,13,16,17) -45.4428 calculate D2E/DX2 analytically ! ! D53 D(14,13,16,22) 156.8492 calculate D2E/DX2 analytically ! ! D54 D(15,13,16,17) 69.9004 calculate D2E/DX2 analytically ! ! D55 D(15,13,16,22) -87.8076 calculate D2E/DX2 analytically ! ! D56 D(13,16,22,20) -34.3697 calculate D2E/DX2 analytically ! ! D57 D(13,16,22,23) 155.3292 calculate D2E/DX2 analytically ! ! D58 D(17,16,22,20) 168.9638 calculate D2E/DX2 analytically ! ! D59 D(17,16,22,23) -1.3373 calculate D2E/DX2 analytically ! ! D60 D(10,18,20,21) -155.3451 calculate D2E/DX2 analytically ! ! D61 D(10,18,20,22) 34.3417 calculate D2E/DX2 analytically ! ! D62 D(19,18,20,21) 1.3464 calculate D2E/DX2 analytically ! ! D63 D(19,18,20,22) -168.9668 calculate D2E/DX2 analytically ! ! D64 D(18,20,22,16) 0.015 calculate D2E/DX2 analytically ! ! D65 D(18,20,22,23) 170.3536 calculate D2E/DX2 analytically ! ! D66 D(21,20,22,16) -170.3358 calculate D2E/DX2 analytically ! ! D67 D(21,20,22,23) 0.0028 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -8.862345 0.680280 -3.477483 2 6 0 -10.183369 0.212281 -3.629085 3 8 0 -10.325027 -0.999895 -3.645841 4 6 0 -8.895446 2.089225 -3.506383 5 8 0 -7.817956 2.653840 -3.406762 6 6 0 -10.305600 2.538873 -3.661412 7 1 0 -10.531000 3.503294 -4.122756 8 6 0 -11.102219 1.377924 -3.737268 9 1 0 -12.053010 1.285286 -4.267486 10 6 0 -10.992810 1.051281 -0.924484 11 1 0 -11.403181 0.817411 0.097850 12 1 0 -10.361405 0.169534 -1.219934 13 6 0 -10.132814 2.304397 -0.842675 14 1 0 -9.066217 2.056466 -1.096381 15 1 0 -10.125896 2.679210 0.219276 16 6 0 -10.621892 3.418253 -1.702645 17 1 0 -9.937100 4.274518 -1.815896 18 6 0 -12.153846 1.186339 -1.848127 19 1 0 -12.696124 0.254681 -2.078090 20 6 0 -12.779749 2.423677 -1.994669 21 1 0 -13.828039 2.488714 -2.319846 22 6 0 -11.990524 3.573618 -1.919557 23 1 0 -12.410153 4.554639 -2.184853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409649 0.000000 3 O 2.234003 1.220540 0.000000 4 C 1.409629 2.279631 3.406730 0.000000 5 O 2.233984 3.406731 4.437605 1.220532 0.000000 6 C 2.360335 2.330025 3.538856 1.488204 2.503284 7 H 3.342184 3.345942 4.533055 2.248231 2.931693 8 C 2.360345 1.488191 2.503279 2.330043 3.538866 9 H 3.342226 2.248211 2.931623 3.346013 4.533152 10 C 3.345793 2.945163 3.472613 3.484604 4.337003 11 H 4.388355 3.967892 4.298865 4.571295 5.339346 12 H 2.757639 2.416099 2.693309 3.325974 4.174102 13 C 3.345752 3.484765 4.337399 2.944948 3.472063 14 H 2.757735 3.326205 4.174409 2.416267 2.693116 15 H 4.388429 4.571535 5.339906 3.967698 4.298300 16 C 3.707094 3.765864 4.835718 2.828498 3.369035 17 H 4.102988 4.455342 5.596304 2.952676 3.106159 18 C 3.707408 2.829025 3.369862 3.765924 4.835581 19 H 4.103328 2.953189 3.107074 4.455415 5.596236 20 C 4.536984 3.781901 4.524696 4.181501 5.163949 21 H 5.410052 4.492201 5.118569 5.089001 6.109807 22 C 4.536964 4.181732 5.164393 3.781659 4.524168 23 H 5.410035 5.089248 6.110244 4.491978 5.118043 6 7 8 9 10 6 C 0.000000 7 H 1.092589 0.000000 8 C 1.410021 2.234299 0.000000 9 H 2.234334 2.693886 1.092574 0.000000 10 C 3.189978 4.056425 2.833799 3.514889 0.000000 11 H 4.277870 5.078207 3.887529 4.438169 1.126173 12 H 3.402602 4.423698 2.888941 3.659782 1.124029 13 C 2.833745 3.514945 3.190104 4.056484 1.522033 14 H 2.889320 3.660307 3.402941 4.423975 2.179841 15 H 3.887380 4.438070 4.277943 5.078172 2.170226 16 C 2.170280 2.423310 2.921189 3.629883 2.519061 17 H 2.560114 2.503818 3.665983 4.407139 3.506907 18 C 2.921193 3.629856 2.170594 2.423480 1.489753 19 H 3.665931 4.407030 2.560289 2.503836 2.206050 20 C 2.985418 3.278903 2.635215 2.643819 2.494377 21 H 3.769601 3.892342 3.266961 2.896941 3.471566 22 C 2.635095 2.643718 2.985671 3.279198 2.889253 23 H 3.266907 2.896897 3.769907 3.892760 3.983830 11 12 13 14 15 11 H 0.000000 12 H 1.800443 0.000000 13 C 2.170149 2.179958 0.000000 14 H 2.902213 2.292006 1.124040 0.000000 15 H 2.261084 2.902631 1.126177 1.800467 0.000000 16 C 3.258309 3.294699 1.489772 2.154564 2.118013 17 H 4.214666 4.169665 2.206092 2.489156 2.592794 18 C 2.118121 2.154383 2.519039 3.294799 3.258130 19 H 2.592891 2.488894 3.506871 4.169701 4.214536 20 C 2.975512 3.395551 2.889218 3.838240 3.465514 21 H 3.810308 4.313461 3.983803 4.935448 4.493250 22 C 3.465773 3.838136 2.494330 3.395724 2.975132 23 H 4.493507 4.935340 3.471498 4.313647 3.809842 16 17 18 19 20 16 C 0.000000 17 H 1.102251 0.000000 18 C 2.710994 3.801560 0.000000 19 H 3.801524 4.882628 1.102240 0.000000 20 C 2.393911 3.396797 1.394358 2.172210 0.000000 21 H 3.394754 4.310739 2.172929 2.516064 1.099491 22 C 1.394397 2.172224 2.393925 3.396814 1.396740 23 H 2.172964 2.516066 3.394779 4.310779 2.171122 21 22 23 21 H 0.000000 22 C 2.171107 0.000000 23 H 2.509317 1.099487 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 8 0 -2.077026 -0.000333 0.274329 2 6 0 -1.425362 1.139658 -0.238374 3 8 0 -1.886649 2.218528 0.097739 4 6 0 -1.424862 -1.139973 -0.238464 5 8 0 -1.885520 -2.219077 0.097731 6 6 0 -0.291946 -0.704872 -1.099824 7 1 0 0.066376 -1.346645 -1.908207 8 6 0 -0.292237 0.705150 -1.099734 9 1 0 0.065965 1.347242 -1.907896 10 6 0 0.965722 0.761056 1.438934 11 1 0 1.692524 1.130563 2.215780 12 1 0 -0.045119 1.145991 1.744659 13 6 0 0.965902 -0.760976 1.438833 14 1 0 -0.044806 -1.146015 1.744906 15 1 0 1.693046 -1.130520 2.215347 16 6 0 1.370707 -1.355331 0.134113 17 1 0 1.211961 -2.441163 0.030547 18 6 0 1.370665 1.355663 0.134393 19 1 0 1.211697 2.441465 0.030962 20 6 0 2.306605 0.698637 -0.663458 21 1 0 2.914922 1.255005 -1.390978 22 6 0 2.306766 -0.698104 -0.663502 23 1 0 2.915234 -1.254312 -1.391013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200952 0.8808456 0.6754031 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 470.5604231832 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: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\Part iii)\TSGuess3_Exo_T1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198154387E-01 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.43D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.42D-09 Max=8.90D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45667 -1.44457 -1.36912 -1.23241 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81030 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58330 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54277 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46963 -0.45537 -0.45531 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36671 -0.34273 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10605 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13833 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264537 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.677295 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.263245 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677297 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.263249 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205110 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829384 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205235 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829370 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151504 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897104 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892510 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 4.151502 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892497 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897111 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080774 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861885 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080720 19 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861891 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.148989 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859926 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.148939 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859926 Mulliken charges: 1 1 O -0.264537 2 C 0.322705 3 O -0.263245 4 C 0.322703 5 O -0.263249 6 C -0.205110 7 H 0.170616 8 C -0.205235 9 H 0.170630 10 C -0.151504 11 H 0.102896 12 H 0.107490 13 C -0.151502 14 H 0.107503 15 H 0.102889 16 C -0.080774 17 H 0.138115 18 C -0.080720 19 H 0.138109 20 C -0.148989 21 H 0.140074 22 C -0.148939 23 H 0.140074 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264537 2 C 0.322705 3 O -0.263245 4 C 0.322703 5 O -0.263249 6 C -0.034494 8 C -0.034605 10 C 0.058882 13 C 0.058890 16 C 0.057342 18 C 0.057389 20 C -0.008915 22 C -0.008865 APT charges: 1 1 O -0.819619 2 C 1.155144 3 O -0.718201 4 C 1.154925 5 O -0.718132 6 C -0.135755 7 H 0.094419 8 C -0.136226 9 H 0.094465 10 C -0.063190 11 H 0.058143 12 H 0.057109 13 C -0.063118 14 H 0.057122 15 H 0.058122 16 C -0.119780 17 H 0.098392 18 C -0.119397 19 H 0.098363 20 C -0.157173 21 H 0.140645 22 C -0.156933 23 H 0.140657 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.819619 2 C 1.155144 3 O -0.718201 4 C 1.154925 5 O -0.718132 6 C -0.041336 8 C -0.041762 10 C 0.052062 13 C 0.052126 16 C -0.021388 18 C -0.021034 20 C -0.016528 22 C -0.016276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2715 Y= 0.0008 Z= -1.7786 Tot= 5.5635 N-N= 4.705604231832D+02 E-N=-8.432721020923D+02 KE=-4.715051862338D+01 Exact polarizability: 112.807 -0.012 122.739 -7.074 0.001 70.262 Approx polarizability: 87.609 -0.017 117.869 -8.113 0.001 51.673 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.0323 -2.8584 -1.5208 -0.3065 -0.0046 0.8309 Low frequencies --- 1.2714 60.8283 123.8367 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3395358 16.5306185 8.9836107 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.0323 60.8283 123.8367 Red. masses -- 7.0430 4.4893 7.1648 Frc consts -- 2.7363 0.0098 0.0647 IR Inten -- 97.0062 0.5526 0.0414 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 0.07 0.00 3 8 -0.01 0.00 0.00 0.01 -0.07 0.19 -0.33 0.01 -0.11 4 6 0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 0.07 0.00 5 8 -0.01 0.00 0.00 -0.01 -0.07 -0.19 0.33 0.01 0.11 6 6 0.25 -0.12 0.23 0.01 0.03 -0.03 0.01 0.18 -0.06 7 1 -0.28 0.12 -0.21 0.07 0.07 -0.04 0.00 0.26 -0.13 8 6 0.25 0.12 0.23 -0.01 0.03 0.03 -0.01 0.18 0.06 9 1 -0.28 -0.12 -0.21 -0.07 0.07 0.04 0.00 0.26 0.13 10 6 0.00 0.00 0.00 0.10 0.18 -0.05 0.05 -0.04 0.00 11 1 0.07 0.03 -0.08 0.19 0.15 -0.12 0.02 -0.09 0.05 12 1 0.02 -0.01 0.08 0.16 0.33 -0.02 0.05 0.02 -0.06 13 6 0.00 0.00 0.00 -0.10 0.18 0.05 -0.04 -0.04 0.00 14 1 0.02 0.01 0.08 -0.16 0.33 0.02 -0.05 0.02 0.06 15 1 0.07 -0.03 -0.08 -0.19 0.15 0.12 -0.02 -0.09 -0.05 16 6 -0.32 0.07 -0.16 -0.10 0.04 0.12 -0.15 -0.06 -0.03 17 1 -0.04 0.02 -0.05 -0.16 0.04 0.22 -0.30 -0.04 -0.05 18 6 -0.32 -0.07 -0.16 0.10 0.04 -0.12 0.15 -0.06 0.03 19 1 -0.04 -0.02 -0.05 0.16 0.04 -0.22 0.30 -0.04 0.05 20 6 0.05 -0.09 -0.05 0.04 -0.10 -0.07 0.08 -0.15 0.02 21 1 0.18 0.05 0.18 0.07 -0.20 -0.13 0.15 -0.21 0.04 22 6 0.05 0.09 -0.05 -0.04 -0.10 0.07 -0.08 -0.15 -0.02 23 1 0.18 -0.05 0.18 -0.07 -0.20 0.13 -0.15 -0.21 -0.04 4 5 6 A A A Frequencies -- 139.2040 167.5401 218.9476 Red. masses -- 8.3678 14.3973 4.4342 Frc consts -- 0.0955 0.2381 0.1252 IR Inten -- 4.1491 0.3657 0.2171 Atom AN X Y Z X Y Z X Y Z 1 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 2 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 3 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 4 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 5 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 6 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 7 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 8 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 9 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 10 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 11 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 12 1 -0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 13 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 14 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 15 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 16 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 17 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 18 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 19 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 20 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 21 1 -0.05 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 22 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 23 1 -0.05 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 7 8 9 A A A Frequencies -- 234.7503 257.8550 359.4604 Red. masses -- 3.8324 1.9109 3.0039 Frc consts -- 0.1244 0.0749 0.2287 IR Inten -- 3.3482 0.1317 2.8159 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 0.01 2 6 -0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 -0.06 3 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 -0.03 -0.02 0.03 4 6 -0.04 0.00 0.04 0.00 0.01 -0.01 -0.04 0.00 -0.06 5 8 -0.06 0.02 0.07 0.03 0.01 0.03 -0.03 0.02 0.03 6 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 -0.09 0.00 -0.13 7 1 -0.04 0.00 0.02 0.04 0.01 0.01 -0.08 -0.01 -0.12 8 6 -0.04 0.00 0.02 0.01 0.01 0.01 -0.09 0.00 -0.13 9 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.01 -0.12 10 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 0.14 0.00 0.05 11 1 -0.23 -0.01 -0.05 0.41 -0.20 -0.14 0.33 0.01 -0.12 12 1 -0.15 0.01 -0.27 0.27 0.11 0.28 0.20 0.00 0.24 13 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 0.14 0.00 0.05 14 1 -0.15 -0.01 -0.26 -0.27 0.11 -0.28 0.20 0.00 0.24 15 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 0.33 -0.01 -0.12 16 6 0.07 0.00 -0.10 0.09 -0.03 0.03 -0.10 0.03 -0.04 17 1 0.09 0.00 -0.13 0.15 -0.03 0.02 -0.23 0.06 -0.12 18 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 -0.10 -0.03 -0.04 19 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 -0.23 -0.06 -0.12 20 6 0.22 0.00 0.08 -0.07 0.02 -0.05 0.08 0.00 0.12 21 1 0.39 0.00 0.22 -0.16 0.03 -0.12 0.20 0.01 0.24 22 6 0.22 0.00 0.08 0.07 0.02 0.05 0.08 0.00 0.12 23 1 0.39 0.00 0.22 0.16 0.03 0.12 0.20 -0.01 0.24 10 11 12 A A A Frequencies -- 390.6217 446.5661 500.8129 Red. masses -- 11.0243 7.0472 2.1238 Frc consts -- 0.9911 0.8280 0.3138 IR Inten -- 19.5779 0.0290 0.0483 Atom AN X Y Z X Y Z X Y Z 1 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 2 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 3 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 4 6 -0.13 0.01 0.12 0.14 0.07 0.26 0.01 0.02 0.04 5 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 6 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 7 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 8 6 -0.16 -0.02 0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 9 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 10 6 0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 11 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 12 1 0.06 0.01 0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 13 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 14 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 15 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 16 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 17 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 18 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 19 1 -0.12 -0.03 -0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 20 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 21 1 0.15 0.00 0.14 -0.14 -0.04 -0.18 0.42 0.06 0.40 22 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 23 1 0.15 0.00 0.14 0.14 -0.04 0.18 -0.42 0.06 -0.40 13 14 15 A A A Frequencies -- 554.8891 581.9256 601.5203 Red. masses -- 6.2303 5.5737 5.5634 Frc consts -- 1.1302 1.1121 1.1860 IR Inten -- 17.4598 0.4704 1.3387 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 0.07 2 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 -0.09 0.00 -0.09 3 8 -0.18 -0.10 0.10 0.02 0.02 0.00 0.02 0.01 0.02 4 6 -0.23 0.13 0.06 0.07 -0.01 0.03 -0.09 0.00 -0.09 5 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 0.02 -0.01 0.02 6 6 -0.19 -0.14 0.01 0.05 0.01 0.02 -0.04 -0.01 -0.04 7 1 -0.35 -0.34 0.10 0.04 0.03 0.00 -0.03 0.00 -0.04 8 6 0.19 -0.14 -0.01 -0.05 0.01 -0.02 -0.04 0.01 -0.04 9 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 -0.03 0.00 -0.04 10 6 -0.02 0.05 0.05 -0.05 0.21 0.21 -0.05 -0.03 0.18 11 1 -0.05 0.05 0.07 0.01 0.14 0.19 -0.22 0.13 0.24 12 1 -0.03 0.02 0.04 -0.02 0.19 0.32 -0.12 0.02 -0.08 13 6 0.02 0.05 -0.05 0.05 0.21 -0.21 -0.05 0.03 0.18 14 1 0.03 0.02 -0.04 0.02 0.19 -0.32 -0.12 -0.02 -0.08 15 1 0.05 0.05 -0.07 -0.01 0.14 -0.19 -0.22 -0.13 0.24 16 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 0.03 0.31 0.04 17 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 0.03 0.30 0.06 18 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 0.03 -0.31 0.04 19 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 0.03 -0.30 0.06 20 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 0.14 -0.02 -0.16 21 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 -0.03 0.19 -0.13 22 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 0.14 0.02 -0.16 23 1 0.15 0.00 0.08 0.19 -0.03 -0.21 -0.03 -0.19 -0.13 16 17 18 A A A Frequencies -- 674.2422 698.1031 734.5791 Red. masses -- 6.7838 12.1764 6.0670 Frc consts -- 1.8170 3.4963 1.9288 IR Inten -- 9.2628 0.8806 4.8130 Atom AN X Y Z X Y Z X Y Z 1 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 0.03 0.00 2 6 0.27 -0.03 0.32 0.05 0.39 0.05 0.09 0.06 0.30 3 8 -0.05 -0.05 -0.08 -0.13 0.37 0.07 -0.09 0.11 -0.02 4 6 0.27 0.03 0.33 0.06 -0.39 0.05 -0.09 0.06 -0.30 5 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 0.09 0.11 0.02 6 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 7 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 8 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 9 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 10 6 -0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 11 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 12 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 13 6 -0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 14 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 0.05 0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 16 6 -0.02 0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 17 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 18 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 0.02 19 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 20 6 0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 21 1 -0.07 0.06 -0.07 0.02 0.01 0.01 0.03 0.00 0.03 22 6 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 23 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 19 20 21 A A A Frequencies -- 771.5362 802.3384 819.8200 Red. masses -- 5.8271 1.1455 1.2139 Frc consts -- 2.0437 0.4345 0.4807 IR Inten -- 7.5768 72.1147 0.3800 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 3 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 5 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 7 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 8 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 9 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 10 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 11 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 12 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 13 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 14 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 15 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 16 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 17 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 18 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 19 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 20 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 21 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.03 0.04 22 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 23 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.04 22 23 24 A A A Frequencies -- 877.5733 891.9618 971.0986 Red. masses -- 1.5089 1.1532 1.4858 Frc consts -- 0.6847 0.5405 0.8256 IR Inten -- 1.2850 13.6277 1.0201 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 3 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 5 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 -0.04 -0.02 0.00 0.02 0.01 0.06 -0.01 0.02 7 1 0.02 -0.07 0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 8 6 0.00 -0.04 0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 9 1 -0.02 -0.07 -0.02 0.38 0.09 0.28 0.41 0.16 0.32 10 6 -0.03 -0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 11 1 0.14 -0.03 -0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 12 1 0.03 -0.03 0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 13 6 0.03 -0.02 0.06 0.02 0.01 0.00 0.02 -0.02 0.07 14 1 -0.03 -0.03 -0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 15 1 -0.14 -0.03 0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 16 6 0.03 0.08 0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 17 1 -0.51 0.18 -0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 18 6 -0.03 0.08 -0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 19 1 0.51 0.18 0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 20 6 -0.08 -0.04 0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 21 1 0.05 -0.01 0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 22 6 0.08 -0.04 -0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 23 1 -0.05 -0.01 -0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 25 26 27 A A A Frequencies -- 976.7723 984.8619 996.8695 Red. masses -- 1.3221 1.4600 2.0535 Frc consts -- 0.7432 0.8344 1.2023 IR Inten -- 0.0547 2.7289 0.1066 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 3 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 5 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 7 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 8 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 9 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.28 -0.11 -0.22 10 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 11 1 0.03 -0.15 0.06 0.03 0.00 -0.04 -0.08 -0.14 0.13 12 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 13 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 14 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 15 1 0.03 0.15 0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 16 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 17 1 -0.37 0.05 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 18 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 19 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 20 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 21 1 0.20 0.00 0.13 -0.41 -0.04 -0.39 0.02 -0.11 0.11 22 6 -0.02 -0.01 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 23 1 0.20 0.00 0.14 0.41 -0.04 0.39 -0.02 -0.11 -0.11 28 29 30 A A A Frequencies -- 1059.1567 1063.9116 1068.9686 Red. masses -- 1.6384 2.0728 2.1184 Frc consts -- 1.0829 1.3824 1.4262 IR Inten -- 0.0538 1.9145 19.0619 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 2 6 0.00 0.00 0.03 0.00 0.01 0.01 0.03 -0.03 -0.05 3 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 4 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 5 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 6 6 0.00 0.00 0.04 0.01 -0.01 -0.04 0.08 -0.03 -0.08 7 1 -0.22 -0.03 -0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 8 6 0.00 0.00 -0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 9 1 0.22 -0.03 0.04 0.12 0.17 0.15 -0.46 0.38 0.23 10 6 0.13 0.00 -0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 11 1 -0.21 0.05 0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 12 1 0.01 0.11 -0.45 -0.01 0.18 0.08 0.01 0.07 -0.14 13 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 14 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 -0.01 0.07 0.14 15 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 0.03 0.04 -0.02 16 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 17 1 -0.16 0.03 -0.17 0.31 -0.08 -0.41 -0.06 0.00 -0.06 18 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 19 1 0.17 0.03 0.17 0.30 0.08 -0.41 0.06 0.00 0.06 20 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 21 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 22 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 23 1 0.13 0.15 -0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 31 32 33 A A A Frequencies -- 1095.9945 1099.5811 1101.8394 Red. masses -- 1.1738 5.1311 1.6994 Frc consts -- 0.8307 3.6552 1.2156 IR Inten -- 3.2108 2.8669 9.3769 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.01 0.23 0.00 -0.17 0.00 0.03 0.00 2 6 0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 -0.01 0.00 3 8 0.01 -0.03 -0.01 0.06 -0.13 -0.04 0.00 -0.01 0.00 4 6 0.03 0.00 0.00 0.01 0.07 -0.04 0.00 -0.01 0.00 5 8 0.01 0.03 -0.01 0.06 0.13 -0.04 0.00 -0.01 0.00 6 6 -0.05 0.03 0.03 -0.23 0.01 0.20 0.04 -0.02 0.01 7 1 0.32 0.56 -0.22 -0.36 -0.22 0.33 -0.11 0.09 -0.14 8 6 -0.05 -0.03 0.03 -0.23 -0.01 0.20 -0.03 -0.02 -0.01 9 1 0.32 -0.56 -0.22 -0.36 0.22 0.33 0.11 0.09 0.14 10 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 -0.01 0.10 11 1 0.01 0.11 -0.05 0.00 0.10 -0.04 -0.12 -0.17 0.27 12 1 -0.02 -0.03 0.03 -0.01 0.00 0.01 -0.07 -0.26 0.12 13 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.01 -0.10 14 1 -0.02 0.03 0.03 -0.01 0.00 0.00 0.07 -0.26 -0.12 15 1 0.01 -0.11 -0.04 0.00 -0.10 -0.04 0.12 -0.17 -0.27 16 6 -0.01 0.01 -0.02 -0.01 0.02 -0.02 0.06 0.08 0.08 17 1 0.13 -0.01 -0.04 0.15 0.00 -0.09 -0.15 0.11 0.02 18 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 -0.06 0.08 -0.08 19 1 0.13 0.01 -0.04 0.15 0.00 -0.09 0.15 0.11 -0.02 20 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 -0.01 21 1 -0.01 0.00 -0.01 -0.01 -0.03 -0.02 0.15 -0.36 -0.20 22 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 0.01 23 1 -0.01 0.00 -0.01 -0.02 0.03 -0.02 -0.15 -0.36 0.20 34 35 36 A A A Frequencies -- 1160.6428 1167.5276 1182.3658 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9209 0.9288 1.0089 IR Inten -- 1.3480 3.2335 0.6751 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 8 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 9 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 10 6 -0.05 0.00 0.02 0.08 0.00 0.02 0.01 0.02 -0.05 11 1 0.09 0.39 -0.29 0.01 0.51 -0.17 0.05 0.10 -0.12 12 1 -0.09 -0.35 0.30 -0.07 -0.41 0.07 -0.02 -0.08 -0.01 13 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 14 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 15 1 0.09 -0.38 -0.29 -0.02 0.51 0.18 0.05 -0.10 -0.12 16 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 17 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 18 6 0.03 0.03 0.01 0.01 0.00 0.01 0.02 -0.04 0.04 19 1 -0.12 0.02 0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 20 6 0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 21 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 22 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 23 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 37 38 39 A A A Frequencies -- 1198.6884 1203.1083 1208.2436 Red. masses -- 1.4815 1.5012 2.0199 Frc consts -- 1.2542 1.2803 1.7373 IR Inten -- 92.6335 0.8594 162.0615 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 2 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 3 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 4 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 5 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 6 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 7 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 8 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 9 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 10 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 11 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 12 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 13 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 14 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 15 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 16 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 17 1 0.31 0.01 -0.47 -0.11 -0.10 0.21 -0.25 -0.01 0.42 18 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 19 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 20 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 21 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 22 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 23 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 40 41 42 A A A Frequencies -- 1242.7829 1303.9809 1335.8987 Red. masses -- 1.1072 2.6339 1.3208 Frc consts -- 1.0075 2.6387 1.3888 IR Inten -- 3.2022 0.0531 0.0014 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 7 1 -0.05 0.00 -0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 8 6 0.01 -0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 9 1 -0.05 0.00 -0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 10 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 11 1 0.07 0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 12 1 0.06 0.40 -0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 13 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 14 1 0.06 -0.40 -0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 15 1 0.07 -0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 16 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 17 1 -0.12 0.01 0.23 0.03 0.00 0.00 0.20 0.02 -0.31 18 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 19 1 -0.12 -0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 20 6 -0.02 0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 21 1 -0.03 0.04 0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 22 6 -0.02 -0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 23 1 -0.03 -0.04 0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 43 44 45 A A A Frequencies -- 1391.5226 1401.5670 1409.5211 Red. masses -- 8.1494 1.1166 3.4996 Frc consts -- 9.2972 1.2924 4.0964 IR Inten -- 220.3889 5.3852 1.5419 Atom AN X Y Z X Y Z X Y Z 1 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 -0.01 0.01 -0.02 8 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.23 0.25 0.20 0.00 -0.01 0.00 -0.01 -0.01 -0.02 10 6 0.00 0.02 0.01 -0.01 0.06 0.03 0.03 0.29 -0.12 11 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 -0.08 -0.18 0.19 12 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 -0.05 -0.27 0.27 13 6 0.00 -0.02 0.01 0.01 0.06 -0.03 0.03 -0.29 -0.12 14 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 -0.05 0.27 0.27 15 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 -0.08 0.18 0.19 16 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 0.01 0.09 0.04 17 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 -0.14 0.07 0.35 18 6 -0.01 0.00 0.01 0.00 -0.02 0.02 0.01 -0.09 0.04 19 1 -0.01 0.01 0.02 0.00 -0.02 0.01 -0.14 -0.07 0.35 20 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.01 21 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 0.04 -0.11 0.01 22 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 0.01 23 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 0.04 0.11 0.01 46 47 48 A A A Frequencies -- 1415.2268 1442.4089 1470.9400 Red. masses -- 1.1216 2.2875 6.0538 Frc consts -- 1.3235 2.8041 7.7173 IR Inten -- 3.2200 2.8761 95.7849 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 4 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 7 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 9 1 -0.02 0.01 0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 10 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 11 1 -0.35 0.25 0.19 0.15 0.28 -0.23 -0.04 -0.19 0.17 12 1 0.23 0.24 0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 13 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 14 1 0.23 -0.24 0.40 0.02 0.33 0.32 -0.02 0.11 0.08 15 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 16 6 0.00 0.01 0.00 -0.02 0.07 0.08 0.02 0.06 -0.18 17 1 0.00 0.01 -0.01 0.05 0.07 -0.02 0.13 0.01 0.11 18 6 0.00 -0.01 0.00 0.02 0.08 -0.08 0.02 -0.06 -0.18 19 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 20 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 21 1 -0.01 0.00 0.01 -0.11 0.23 0.07 0.01 0.06 0.06 22 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 23 1 -0.01 0.00 0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 49 50 51 A A A Frequencies -- 1544.1703 1665.8080 1691.7487 Red. masses -- 4.5795 9.5867 8.3908 Frc consts -- 6.4337 15.6736 14.1490 IR Inten -- 1.8834 14.2982 17.1313 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 3 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 5 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 6 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 7 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 8 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.01 0.01 9 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 10 6 0.03 0.03 -0.08 0.00 0.02 0.02 -0.03 -0.01 0.08 11 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 12 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 13 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 14 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 15 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 16 6 -0.17 -0.01 0.22 0.11 0.12 -0.17 -0.26 -0.13 0.31 17 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 18 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 19 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 20 6 0.09 0.24 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 21 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 22 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 23 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 52 53 54 A A A Frequencies -- 2098.6363 2176.0215 2980.6483 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1403 35.9076 5.6895 IR Inten -- 632.3851 202.3656 0.0428 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 3 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 4 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 5 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 6 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 8 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 9 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 11 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.38 12 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 14 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 15 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3276 3071.8543 3073.0950 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8135 5.8258 5.8517 IR Inten -- 17.0943 11.7046 4.7105 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 11 1 0.34 0.19 0.39 -0.29 -0.13 -0.29 0.31 0.14 0.31 12 1 0.38 -0.16 -0.14 0.49 -0.18 -0.13 -0.51 0.18 0.14 13 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 14 1 0.38 0.16 -0.14 0.51 0.18 -0.14 0.48 0.17 -0.13 15 1 0.34 -0.19 0.39 -0.31 0.14 -0.30 -0.30 0.14 -0.30 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2258 3166.3951 3186.6505 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3682 6.4457 IR Inten -- 57.6335 4.7287 32.5379 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 17 1 0.11 0.70 0.07 -0.10 -0.66 -0.07 0.02 0.11 0.01 18 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 19 1 -0.10 0.66 -0.07 -0.11 0.70 -0.07 -0.02 0.11 -0.01 20 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.03 0.04 21 1 -0.06 -0.05 0.07 -0.08 -0.08 0.10 0.39 0.35 -0.46 22 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 -0.03 -0.04 23 1 0.06 -0.06 -0.07 -0.08 0.07 0.09 -0.39 0.35 0.46 61 62 63 A A A Frequencies -- 3196.8523 3224.4888 3230.5896 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6847 IR Inten -- 59.2380 46.3370 82.8143 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 7 1 0.01 -0.02 -0.02 -0.24 0.42 0.52 -0.23 0.41 0.51 8 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 9 1 0.01 0.02 -0.02 0.23 0.41 -0.51 -0.24 -0.42 0.52 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 18 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 20 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 22 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.180702048.873402672.09481 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22010 0.88085 0.67540 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.7 (Joules/Mol) 116.27837 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.52 178.17 200.28 241.05 315.02 (Kelvin) 337.75 371.00 517.18 562.02 642.51 720.56 798.36 837.26 865.45 970.08 1004.41 1056.89 1110.07 1154.38 1179.54 1262.63 1283.33 1397.19 1405.36 1416.99 1434.27 1523.89 1530.73 1538.01 1576.89 1582.05 1585.30 1669.90 1679.81 1701.16 1724.64 1731.00 1738.39 1788.09 1876.14 1922.06 2002.09 2016.54 2027.98 2036.19 2075.30 2116.35 2221.71 2396.72 2434.05 3019.47 3130.81 4288.48 4321.11 4419.71 4421.49 4554.05 4555.73 4584.87 4599.55 4639.31 4648.09 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134882 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.279 26.396 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165015D-68 -68.782477 -158.377507 Total V=0 0.281876D+17 16.450059 37.877660 Vib (Bot) 0.173447D-82 -82.760834 -190.563862 Vib (Bot) 1 0.339452D+01 0.530778 1.222161 Vib (Bot) 2 0.164873D+01 0.217149 0.500005 Vib (Bot) 3 0.146102D+01 0.164655 0.379132 Vib (Bot) 4 0.120381D+01 0.080559 0.185493 Vib (Bot) 5 0.903827D+00 -0.043915 -0.101117 Vib (Bot) 6 0.837253D+00 -0.077143 -0.177628 Vib (Bot) 7 0.754051D+00 -0.122599 -0.282295 Vib (Bot) 8 0.510088D+00 -0.292355 -0.673172 Vib (Bot) 9 0.459399D+00 -0.337810 -0.777836 Vib (Bot) 10 0.385081D+00 -0.414448 -0.954301 Vib (Bot) 11 0.327936D+00 -0.484211 -1.114937 Vib (Bot) 12 0.281489D+00 -0.550539 -1.267662 Vib (Bot) 13 0.261353D+00 -0.582772 -1.341882 Vib (Bot) 14 0.247849D+00 -0.605813 -1.394936 Vib (V=0) 0.296280D+03 2.471703 5.691305 Vib (V=0) 1 0.393114D+01 0.594519 1.368930 Vib (V=0) 2 0.222288D+01 0.346916 0.798803 Vib (V=0) 3 0.204420D+01 0.310524 0.715008 Vib (V=0) 4 0.180352D+01 0.256121 0.589740 Vib (V=0) 5 0.153291D+01 0.185517 0.427168 Vib (V=0) 6 0.147519D+01 0.168848 0.388786 Vib (V=0) 7 0.140476D+01 0.147603 0.339868 Vib (V=0) 8 0.121428D+01 0.084317 0.194148 Vib (V=0) 9 0.117900D+01 0.071516 0.164671 Vib (V=0) 10 0.113110D+01 0.053501 0.123191 Vib (V=0) 11 0.109795D+01 0.040582 0.093443 Vib (V=0) 12 0.107379D+01 0.030920 0.071195 Vib (V=0) 13 0.106419D+01 0.027017 0.062210 Vib (V=0) 14 0.105806D+01 0.024510 0.056435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101869D+07 6.008041 13.834025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000141 -0.000009668 -0.000025678 2 6 -0.000002247 -0.000011501 0.000014124 3 8 0.000007799 0.000017974 0.000007388 4 6 -0.000004592 -0.000000868 0.000024255 5 8 0.000002638 -0.000003622 -0.000002552 6 6 0.000040915 0.000064957 -0.000033551 7 1 0.000002034 -0.000000703 0.000000284 8 6 -0.000034896 -0.000049769 -0.000017263 9 1 -0.000003113 0.000000149 -0.000001166 10 6 -0.000025307 -0.000029419 0.000007866 11 1 -0.000004329 -0.000004556 -0.000003645 12 1 0.000009511 0.000011416 0.000007388 13 6 0.000031944 0.000024808 0.000001832 14 1 -0.000014097 0.000008781 -0.000001533 15 1 0.000003221 -0.000006717 0.000000268 16 6 -0.000027013 0.000007795 0.000021458 17 1 0.000001336 -0.000004369 0.000001576 18 6 -0.000007631 0.000004931 -0.000002217 19 1 -0.000004190 -0.000002425 0.000002001 20 6 -0.000024062 -0.000037599 0.000010324 21 1 -0.000000406 -0.000000990 0.000001669 22 6 0.000052218 0.000021009 -0.000013815 23 1 0.000000407 0.000000384 0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064957 RMS 0.000018617 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064776 RMS 0.000012182 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.34457 0.00148 0.00488 0.00781 0.00895 Eigenvalues --- 0.01004 0.01348 0.01450 0.01503 0.02022 Eigenvalues --- 0.02078 0.02294 0.02692 0.02722 0.03031 Eigenvalues --- 0.03122 0.03567 0.03912 0.04302 0.04629 Eigenvalues --- 0.06175 0.06295 0.06701 0.07941 0.08157 Eigenvalues --- 0.08807 0.09621 0.09799 0.10895 0.11203 Eigenvalues --- 0.11452 0.11726 0.12350 0.13032 0.16141 Eigenvalues --- 0.18316 0.18810 0.22604 0.23777 0.24679 Eigenvalues --- 0.30381 0.30965 0.31935 0.32329 0.34116 Eigenvalues --- 0.34958 0.35381 0.36083 0.36122 0.36647 Eigenvalues --- 0.36978 0.38317 0.40490 0.40548 0.42493 Eigenvalues --- 0.46356 0.48968 0.57559 0.62867 0.70279 Eigenvalues --- 1.03449 1.17254 1.18309 Eigenvectors required to have negative eigenvalues: A26 A33 R10 R24 R20 1 -0.30637 -0.30629 0.30433 -0.25696 0.25655 R22 A13 A7 D27 D26 1 0.25647 -0.15881 -0.15870 -0.14795 0.14794 Angle between quadratic step and forces= 77.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016586 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66385 0.00000 0.00000 -0.00003 -0.00003 2.66382 R2 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R3 2.30649 -0.00002 0.00000 -0.00001 -0.00001 2.30648 R4 2.81227 0.00001 0.00000 0.00000 0.00000 2.81227 R5 4.56577 0.00002 0.00000 0.00027 0.00027 4.56603 R6 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R7 2.81230 0.00000 0.00000 -0.00003 -0.00003 2.81227 R8 4.56608 0.00002 0.00000 -0.00005 -0.00005 4.56603 R9 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R10 2.66455 0.00006 0.00000 0.00017 0.00017 2.66472 R11 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R12 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R13 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12409 R14 2.87623 0.00003 0.00000 0.00009 0.00009 2.87632 R15 2.81522 0.00000 0.00000 0.00002 0.00002 2.81524 R16 2.12413 -0.00001 0.00000 -0.00004 -0.00004 2.12409 R17 2.12817 0.00000 0.00000 -0.00002 -0.00002 2.12815 R18 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R19 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R20 2.63503 -0.00002 0.00000 -0.00004 -0.00004 2.63499 R21 2.08293 0.00000 0.00000 0.00002 0.00002 2.08295 R22 2.63496 -0.00001 0.00000 0.00003 0.00003 2.63499 R23 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R24 2.63946 0.00004 0.00000 0.00004 0.00004 2.63950 R25 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 1.88349 0.00001 0.00000 0.00002 0.00002 1.88351 A2 2.02635 -0.00001 0.00000 -0.00004 -0.00004 2.02631 A3 1.90327 0.00000 0.00000 0.00002 0.00002 1.90330 A4 1.53848 -0.00001 0.00000 0.00024 0.00024 1.53872 A5 2.35355 0.00001 0.00000 0.00002 0.00002 2.35357 A6 1.55836 -0.00002 0.00000 -0.00037 -0.00037 1.55799 A7 1.61165 0.00003 0.00000 0.00012 0.00012 1.61178 A8 2.02636 0.00000 0.00000 -0.00005 -0.00005 2.02631 A9 1.90327 0.00001 0.00000 0.00003 0.00003 1.90330 A10 1.53845 -0.00001 0.00000 0.00027 0.00027 1.53872 A11 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A12 1.55805 0.00000 0.00000 -0.00006 -0.00006 1.55799 A13 1.61184 0.00003 0.00000 -0.00006 -0.00006 1.61178 A14 2.10153 0.00000 0.00000 0.00003 0.00003 2.10155 A15 1.86729 -0.00001 0.00000 -0.00003 -0.00003 1.86726 A16 2.19877 0.00001 0.00000 0.00001 0.00001 2.19878 A17 1.86729 -0.00001 0.00000 -0.00002 -0.00002 1.86726 A18 2.10153 0.00000 0.00000 0.00002 0.00002 2.10155 A19 2.19885 0.00001 0.00000 -0.00007 -0.00007 2.19878 A20 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A21 1.90506 0.00001 0.00000 0.00007 0.00007 1.90514 A22 1.87305 -0.00001 0.00000 -0.00005 -0.00005 1.87300 A23 1.92046 -0.00002 0.00000 -0.00016 -0.00016 1.92031 A24 1.92403 0.00001 0.00000 0.00012 0.00012 1.92416 A25 1.98127 0.00000 0.00000 -0.00001 -0.00001 1.98125 A26 1.86461 0.00004 0.00000 -0.00023 -0.00023 1.86438 A27 1.92029 -0.00001 0.00000 0.00002 0.00002 1.92031 A28 1.90516 0.00000 0.00000 -0.00003 -0.00003 1.90514 A29 1.98127 0.00000 0.00000 -0.00002 -0.00002 1.98125 A30 1.85503 0.00000 0.00000 0.00001 0.00001 1.85503 A31 1.92425 0.00001 0.00000 -0.00009 -0.00009 1.92416 A32 1.87288 0.00000 0.00000 0.00012 0.00012 1.87300 A33 1.86418 0.00005 0.00000 0.00019 0.00019 1.86438 A34 2.02213 0.00000 0.00000 -0.00004 -0.00004 2.02209 A35 2.08901 0.00000 0.00000 0.00006 0.00006 2.08907 A36 2.10279 0.00000 0.00000 0.00003 0.00003 2.10281 A37 2.02211 0.00000 0.00000 -0.00002 -0.00002 2.02209 A38 2.08914 -0.00001 0.00000 -0.00007 -0.00007 2.08907 A39 2.10283 0.00000 0.00000 -0.00002 -0.00002 2.10281 A40 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A41 2.06156 -0.00001 0.00000 -0.00004 -0.00004 2.06152 A42 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A43 2.06149 0.00001 0.00000 0.00003 0.00003 2.06152 A44 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A45 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 D1 3.12255 0.00001 0.00000 0.00061 0.00061 3.12316 D2 -0.01666 0.00002 0.00000 0.00053 0.00053 -0.01613 D3 -1.61954 -0.00001 0.00000 0.00032 0.00032 -1.61922 D4 -3.12275 -0.00001 0.00000 -0.00040 -0.00040 -3.12316 D5 0.01663 -0.00002 0.00000 -0.00050 -0.00050 0.01613 D6 1.61969 0.00000 0.00000 -0.00047 -0.00047 1.61922 D7 0.01028 -0.00001 0.00000 -0.00036 -0.00036 0.00992 D8 2.68211 -0.00001 0.00000 -0.00052 -0.00052 2.68159 D9 -3.12829 0.00000 0.00000 -0.00045 -0.00045 -3.12875 D10 -0.45646 0.00001 0.00000 -0.00062 -0.00062 -0.45709 D11 1.56098 -0.00001 0.00000 -0.00006 -0.00006 1.56092 D12 -2.05037 0.00000 0.00000 -0.00023 -0.00023 -2.05060 D13 1.83202 0.00001 0.00000 0.00029 0.00029 1.83231 D14 -2.42407 0.00000 0.00000 0.00026 0.00026 -2.42381 D15 -0.07032 0.00001 0.00000 0.00026 0.00026 -0.07006 D16 -2.68185 0.00001 0.00000 0.00026 0.00026 -2.68159 D17 -0.01020 0.00001 0.00000 0.00028 0.00028 -0.00992 D18 0.45695 -0.00001 0.00000 0.00014 0.00014 0.45709 D19 3.12859 0.00000 0.00000 0.00015 0.00015 3.12875 D20 2.05060 0.00001 0.00000 -0.00001 -0.00001 2.05060 D21 -1.56094 0.00002 0.00000 0.00001 0.00001 -1.56092 D22 -1.83242 0.00000 0.00000 0.00011 0.00011 -1.83231 D23 2.42364 0.00001 0.00000 0.00016 0.00016 2.42381 D24 0.06991 0.00001 0.00000 0.00015 0.00015 0.07006 D25 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D26 -2.63816 0.00000 0.00000 0.00019 0.00019 -2.63797 D27 2.63791 0.00000 0.00000 0.00007 0.00007 2.63797 D28 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D29 2.76541 0.00001 0.00000 -0.00025 -0.00025 2.76516 D30 -1.45732 0.00001 0.00000 -0.00023 -0.00023 -1.45755 D31 0.74100 0.00001 0.00000 -0.00027 -0.00027 0.74073 D32 2.02891 0.00000 0.00000 0.00036 0.00036 2.02927 D33 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D34 -2.08861 0.00000 0.00000 0.00023 0.00023 -2.08838 D35 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D36 -2.02964 0.00001 0.00000 0.00037 0.00037 -2.02927 D37 2.16529 0.00001 0.00000 0.00025 0.00025 2.16554 D38 -2.16588 0.00000 0.00000 0.00034 0.00034 -2.16554 D39 2.08804 0.00000 0.00000 0.00034 0.00034 2.08838 D40 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D41 -1.21998 0.00001 0.00000 0.00008 0.00008 -1.21990 D42 1.53297 0.00001 0.00000 -0.00023 -0.00023 1.53274 D43 0.79310 0.00001 0.00000 0.00014 0.00014 0.79324 D44 -2.73714 0.00001 0.00000 -0.00016 -0.00016 -2.73730 D45 2.95666 0.00000 0.00000 0.00002 0.00002 2.95669 D46 -0.57357 0.00000 0.00000 -0.00028 -0.00028 -0.57385 D47 1.45766 -0.00001 0.00000 -0.00011 -0.00011 1.45755 D48 -2.76504 -0.00001 0.00000 -0.00013 -0.00013 -2.76516 D49 -0.74070 -0.00001 0.00000 -0.00003 -0.00003 -0.74073 D50 -2.95664 0.00000 0.00000 -0.00005 -0.00005 -2.95669 D51 0.57402 0.00000 0.00000 -0.00017 -0.00017 0.57385 D52 -0.79313 0.00000 0.00000 -0.00011 -0.00011 -0.79324 D53 2.73754 0.00000 0.00000 -0.00024 -0.00024 2.73730 D54 1.21999 0.00000 0.00000 -0.00009 -0.00009 1.21990 D55 -1.53253 0.00000 0.00000 -0.00021 -0.00021 -1.53274 D56 -0.59987 0.00000 0.00000 0.00019 0.00019 -0.59968 D57 2.71101 0.00000 0.00000 0.00004 0.00004 2.71104 D58 2.94897 0.00000 0.00000 0.00007 0.00007 2.94904 D59 -0.02334 0.00000 0.00000 -0.00008 -0.00008 -0.02342 D60 -2.71128 0.00000 0.00000 0.00024 0.00024 -2.71104 D61 0.59938 0.00000 0.00000 0.00030 0.00030 0.59968 D62 0.02350 0.00000 0.00000 -0.00008 -0.00008 0.02342 D63 -2.94903 0.00000 0.00000 -0.00002 -0.00002 -2.94904 D64 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D65 2.97323 0.00000 0.00000 -0.00011 -0.00011 2.97312 D66 -2.97292 0.00000 0.00000 -0.00020 -0.00020 -2.97312 D67 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001012 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-3.594412D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4096 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,8) 1.4882 -DE/DX = 0.0 ! ! R5 R(2,12) 2.4161 -DE/DX = 0.0 ! ! R6 R(4,5) 1.2205 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4882 -DE/DX = 0.0 ! ! R8 R(4,14) 2.4163 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R10 R(6,8) 1.41 -DE/DX = 0.0001 ! ! R11 R(8,9) 1.0926 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1262 -DE/DX = 0.0 ! ! R13 R(10,12) 1.124 -DE/DX = 0.0 ! ! R14 R(10,13) 1.522 -DE/DX = 0.0 ! ! R15 R(10,18) 1.4898 -DE/DX = 0.0 ! ! R16 R(13,14) 1.124 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R18 R(13,16) 1.4898 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1023 -DE/DX = 0.0 ! ! R20 R(16,22) 1.3944 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1022 -DE/DX = 0.0 ! ! R22 R(18,20) 1.3944 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0995 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3967 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.9162 -DE/DX = 0.0 ! ! A2 A(1,2,3) 116.1016 -DE/DX = 0.0 ! ! A3 A(1,2,8) 109.0496 -DE/DX = 0.0 ! ! A4 A(1,2,12) 88.1486 -DE/DX = 0.0 ! ! A5 A(3,2,8) 134.8486 -DE/DX = 0.0 ! ! A6 A(3,2,12) 89.2875 -DE/DX = 0.0 ! ! A7 A(8,2,12) 92.341 -DE/DX = 0.0 ! ! A8 A(1,4,5) 116.1019 -DE/DX = 0.0 ! ! A9 A(1,4,6) 109.0493 -DE/DX = 0.0 ! ! A10 A(1,4,14) 88.1467 -DE/DX = 0.0 ! ! A11 A(5,4,6) 134.8486 -DE/DX = 0.0 ! ! A12 A(5,4,14) 89.2698 -DE/DX = 0.0 ! ! A13 A(6,4,14) 92.3515 -DE/DX = 0.0 ! ! A14 A(4,6,7) 120.4087 -DE/DX = 0.0 ! ! A15 A(4,6,8) 106.9881 -DE/DX = 0.0 ! ! A16 A(7,6,8) 125.98 -DE/DX = 0.0 ! ! A17 A(2,8,6) 106.9876 -DE/DX = 0.0 ! ! A18 A(2,8,9) 120.4091 -DE/DX = 0.0 ! ! A19 A(6,8,9) 125.985 -DE/DX = 0.0 ! ! A20 A(11,10,12) 106.284 -DE/DX = 0.0 ! ! A21 A(11,10,13) 109.1521 -DE/DX = 0.0 ! ! A22 A(11,10,18) 107.3176 -DE/DX = 0.0 ! ! A23 A(12,10,13) 110.0344 -DE/DX = 0.0 ! ! A24 A(12,10,18) 110.239 -DE/DX = 0.0 ! ! A25 A(13,10,18) 113.5182 -DE/DX = 0.0 ! ! A26 A(2,12,10) 106.8344 -DE/DX = 0.0 ! ! A27 A(10,13,14) 110.0246 -DE/DX = 0.0 ! ! A28 A(10,13,15) 109.1578 -DE/DX = 0.0 ! ! A29 A(10,13,16) 113.5186 -DE/DX = 0.0 ! ! A30 A(14,13,15) 106.2851 -DE/DX = 0.0 ! ! A31 A(14,13,16) 110.2512 -DE/DX = 0.0 ! ! A32 A(15,13,16) 107.3079 -DE/DX = 0.0 ! ! A33 A(4,14,13) 106.8099 -DE/DX = 0.0001 ! ! A34 A(13,16,17) 115.8597 -DE/DX = 0.0 ! ! A35 A(13,16,22) 119.6913 -DE/DX = 0.0 ! ! A36 A(17,16,22) 120.4808 -DE/DX = 0.0 ! ! A37 A(10,18,19) 115.8583 -DE/DX = 0.0 ! ! A38 A(10,18,20) 119.699 -DE/DX = 0.0 ! ! A39 A(19,18,20) 120.4835 -DE/DX = 0.0 ! ! A40 A(18,20,21) 120.7673 -DE/DX = 0.0 ! ! A41 A(18,20,22) 118.1186 -DE/DX = 0.0 ! ! A42 A(21,20,22) 120.3937 -DE/DX = 0.0 ! ! A43 A(16,22,20) 118.1148 -DE/DX = 0.0 ! ! A44 A(16,22,23) 120.7676 -DE/DX = 0.0 ! ! A45 A(20,22,23) 120.3954 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 178.9087 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -0.9547 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -92.7927 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -178.9206 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 0.9531 -DE/DX = 0.0 ! ! D6 D(2,1,4,14) 92.8015 -DE/DX = 0.0 ! ! D7 D(1,2,8,6) 0.5889 -DE/DX = 0.0 ! ! D8 D(1,2,8,9) 153.6736 -DE/DX = 0.0 ! ! D9 D(3,2,8,6) -179.238 -DE/DX = 0.0 ! ! D10 D(3,2,8,9) -26.1533 -DE/DX = 0.0 ! ! D11 D(12,2,8,6) 89.4377 -DE/DX = 0.0 ! ! D12 D(12,2,8,9) -117.4776 -DE/DX = 0.0 ! ! D13 D(1,2,12,10) 104.9672 -DE/DX = 0.0 ! ! D14 D(3,2,12,10) -138.8888 -DE/DX = 0.0 ! ! D15 D(8,2,12,10) -4.0292 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -153.6587 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.5847 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 26.1813 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.2553 -DE/DX = 0.0 ! ! D20 D(14,4,6,7) 117.491 -DE/DX = 0.0 ! ! D21 D(14,4,6,8) -89.4351 -DE/DX = 0.0 ! ! D22 D(1,4,14,13) -104.9902 -DE/DX = 0.0 ! ! D23 D(5,4,14,13) 138.8646 -DE/DX = 0.0 ! ! D24 D(6,4,14,13) 4.0056 -DE/DX = 0.0 ! ! D25 D(4,6,8,2) -0.0025 -DE/DX = 0.0 ! ! D26 D(4,6,8,9) -151.1557 -DE/DX = 0.0 ! ! D27 D(7,6,8,2) 151.1409 -DE/DX = 0.0 ! ! D28 D(7,6,8,9) -0.0123 -DE/DX = 0.0 ! ! D29 D(11,10,12,2) 158.4464 -DE/DX = 0.0 ! ! D30 D(13,10,12,2) -83.4983 -DE/DX = 0.0 ! ! D31 D(18,10,12,2) 42.4561 -DE/DX = 0.0 ! ! D32 D(11,10,13,14) 116.248 -DE/DX = 0.0 ! ! D33 D(11,10,13,15) -0.0204 -DE/DX = 0.0 ! ! D34 D(11,10,13,16) -119.6688 -DE/DX = 0.0 ! ! D35 D(12,10,13,14) -0.0213 -DE/DX = 0.0 ! ! D36 D(12,10,13,15) -116.2896 -DE/DX = 0.0 ! ! D37 D(12,10,13,16) 124.062 -DE/DX = 0.0 ! ! D38 D(18,10,13,14) -124.0957 -DE/DX = 0.0 ! ! D39 D(18,10,13,15) 119.636 -DE/DX = 0.0 ! ! D40 D(18,10,13,16) -0.0124 -DE/DX = 0.0 ! ! D41 D(11,10,18,19) -69.8998 -DE/DX = 0.0 ! ! D42 D(11,10,18,20) 87.8328 -DE/DX = 0.0 ! ! D43 D(12,10,18,19) 45.441 -DE/DX = 0.0 ! ! D44 D(12,10,18,20) -156.8263 -DE/DX = 0.0 ! ! D45 D(13,10,18,19) 169.4043 -DE/DX = 0.0 ! ! D46 D(13,10,18,20) -32.8631 -DE/DX = 0.0 ! ! D47 D(10,13,14,4) 83.5175 -DE/DX = 0.0 ! ! D48 D(15,13,14,4) -158.4249 -DE/DX = 0.0 ! ! D49 D(16,13,14,4) -42.4391 -DE/DX = 0.0 ! ! D50 D(10,13,16,17) -169.403 -DE/DX = 0.0 ! ! D51 D(10,13,16,22) 32.8891 -DE/DX = 0.0 ! ! D52 D(14,13,16,17) -45.4428 -DE/DX = 0.0 ! ! D53 D(14,13,16,22) 156.8492 -DE/DX = 0.0 ! ! D54 D(15,13,16,17) 69.9004 -DE/DX = 0.0 ! ! D55 D(15,13,16,22) -87.8076 -DE/DX = 0.0 ! ! D56 D(13,16,22,20) -34.3697 -DE/DX = 0.0 ! ! D57 D(13,16,22,23) 155.3292 -DE/DX = 0.0 ! ! D58 D(17,16,22,20) 168.9638 -DE/DX = 0.0 ! ! D59 D(17,16,22,23) -1.3373 -DE/DX = 0.0 ! ! D60 D(10,18,20,21) -155.3451 -DE/DX = 0.0 ! ! D61 D(10,18,20,22) 34.3417 -DE/DX = 0.0 ! ! D62 D(19,18,20,21) 1.3464 -DE/DX = 0.0 ! ! D63 D(19,18,20,22) -168.9668 -DE/DX = 0.0 ! ! D64 D(18,20,22,16) 0.015 -DE/DX = 0.0 ! ! D65 D(18,20,22,23) 170.3536 -DE/DX = 0.0 ! ! D66 D(21,20,22,16) -170.3358 -DE/DX = 0.0 ! ! D67 D(21,20,22,23) 0.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RAM1|ZDO|C10H10O3|OI513|14-Dec-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|O,-8.8623452444,0.6802804964,-3.4774833255|C,-1 0.1833690435,0.2122808128,-3.6290849723|O,-10.325027181,-0.999894692,- 3.6458412534|C,-8.8954463426,2.0892246669,-3.5063829118|O,-7.817956459 7,2.6538398145,-3.4067622121|C,-10.3055998075,2.5388734195,-3.66141158 52|H,-10.5309995254,3.5032943422,-4.1227559108|C,-11.102218686,1.37792 37952,-3.7372675012|H,-12.0530099229,1.2852858242,-4.2674857035|C,-10. 9928102535,1.0512812821,-0.924483828|H,-11.4031807156,0.8174108379,0.0 978504805|H,-10.3614054433,0.169533656,-1.2199335827|C,-10.1328143323, 2.3043966655,-0.8426750669|H,-9.0662171188,2.0564655789,-1.0963805084| H,-10.1258956827,2.6792103843,0.2192762744|C,-10.6218918685,3.41825263 82,-1.7026451263|H,-9.9370997027,4.2745183717,-1.8158963507|C,-12.1538 464802,1.1863385404,-1.8481272375|H,-12.6961244126,0.2546810325,-2.078 0900536|C,-12.7797494365,2.423676687,-1.9946689593|H,-13.8280387259,2. 488713851,-2.3198456282|C,-11.990524145,3.5736177413,-1.9195568123|H,- 12.4101525693,4.5546389533,-2.1848528352||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-0.0504198|RMSD=7.237e-010|RMSF=1.862e-005|ZeroPoint=0.18530 14|Thermal=0.1953021|Dipole=-1.7717299,1.1830752,0.502278|DipoleDeriv= -0.9638292,-0.3516075,-0.0155568,-0.3477356,-1.2346596,-0.0688234,-0.0 77161,-0.0266438,-0.2603675,1.3003336,0.3113398,-0.1541763,0.1213392,1 .8784917,0.5436545,0.1225422,-0.0000757,0.2866069,-0.5056546,-0.070547 ,-0.0170065,-0.1096493,-1.3518056,-0.2806811,-0.0357497,-0.006482,-0.2 971426,1.6823634,0.3075435,-0.4515325,0.4391075,1.5231856,0.0866031,0. 1692593,0.0145165,0.2592256,-1.1915744,-0.3895166,0.1668913,-0.3323277 ,-0.6841602,0.0615166,-0.0914274,-0.0226368,-0.2786612,-0.5987652,0.00 6519,0.3023575,-0.1728992,0.0149909,0.4701559,-0.125025,0.2079257,0.17 65093,0.0316173,0.0105524,0.0483747,0.0225235,0.1711745,-0.1271559,0.0 045982,-0.091721,0.0804642,0.0252895,0.0835204,-0.3312741,0.2837168,-0 .5344569,-0.4974011,-0.2237619,-0.0157787,0.1004885,0.127961,0.050897, 0.1440292,0.0449886,0.0580978,0.0010047,0.09434,0.0296569,0.0973352,-0 .0326071,-0.014151,-0.0114296,0.0065302,-0.110981,0.0198959,-0.0125153 ,0.0806177,-0.0459807,0.0444224,0.0267299,-0.0352748,0.0028554,0.05287 35,-0.0275711,-0.0145637,-0.0037057,0.0771325,0.0462214,-0.0278118,-0. 0070608,-0.0258541,0.0791764,-0.0069426,-0.0024305,-0.0143431,0.045929 6,-0.0916631,-0.0154789,-0.026935,-0.0323662,-0.0439486,0.0018186,-0.0 857191,-0.0179263,-0.0537416,0.0918204,-0.0087091,0.0059523,-0.011527, 0.0311938,0.0070425,0.0143402,0.0055563,0.0483513,0.041209,-0.0000333, 0.0107815,0.0233663,0.0504415,0.0419315,-0.0019695,0.0125796,0.082715, -0.163676,0.2299432,0.4823088,0.0357625,-0.161154,-0.2482024,0.1804048 ,0.0020655,-0.0345101,0.0955021,0.0886977,0.0072261,0.0551234,0.142873 4,0.0498947,-0.0264076,0.0000564,0.0568015,-0.2785714,-0.023104,0.3903 805,0.2122159,-0.0272776,-0.3488859,0.0673645,-0.1699959,-0.0523425,0. 0912358,0.0541927,-0.0371353,0.0875126,0.1487654,-0.0111174,0.0002596, 0.0361284,0.0550874,-0.1525897,-0.012374,0.0474814,-0.3124821,-0.03106 62,0.5289061,0.1366751,0.1562716,-0.2878633,0.2219209,-0.0198922,-0.02 36611,-0.0073971,0.0491304,0.007128,-0.0116819,0.0015549,0.1508833,0.0 964621,-0.1760135,-0.4699504,0.0917251,-0.2088178,-0.2210846,-0.064908 9,-0.1875397,-0.3584446,0.0825263,-0.0606956,-0.0248665,-0.0745283,0.1 87876,0.0183602,-0.0165417,0.0099681,0.1515695|Polar=112.9640604,7.465 517,116.8956643,-11.7278114,11.1126187,75.9486749|HyperPolar=19.467114 ,-57.4072356,9.4309368,47.8396898,-171.4581563,115.7648477,-41.0369358 ,272.7678679,-150.4192275,-510.0252661|PG=C01 [X(C10H10O3)]|NImag=1||0 .53833933,0.01082337,0.55241708,0.05601538,-0.00512386,0.05000506,-0.3 0045440,-0.00296841,-0.02940679,0.50622069,-0.02329060,-0.05030421,-0. 00456291,0.06655100,1.41173692,-0.02808413,-0.00056959,-0.05291643,0.0 4184522,0.00788271,0.18067135,-0.02700566,-0.07333355,-0.00407637,-0.0 5504269,-0.09849549,0.00033433,0.08726877,-0.06848124,-0.08322017,-0.0 0711232,-0.07405948,-1.00058131,-0.00885035,0.13770953,1.13673078,-0.0 0399128,-0.00815484,0.01059024,-0.00020103,-0.01351101,-0.05314825,0.0 0692712,0.01830941,0.02455092,-0.07321543,0.06333752,-0.00202058,-0.00 963059,-0.06871400,-0.00016182,-0.00916490,-0.00533663,-0.00119713,1.2 4302459,0.08366270,-0.28048715,0.01398754,-0.13338680,-0.08667416,-0.0 1678969,0.01498965,0.02048475,0.00172755,0.34891340,0.66984337,-0.0034 5818,0.01008445,-0.05002282,0.00347450,-0.00532093,-0.00505338,-0.0020 0643,-0.00168805,0.00381041,0.10409329,0.02304124,0.18584179,-0.028498 03,-0.06910632,-0.00338492,0.01337268,0.00323177,0.00172253,-0.0019960 2,-0.00368528,-0.00027198,-0.81663538,-0.36549308,-0.07104314,0.904472 24,-0.07400117,-0.08193213,-0.00642324,0.02357913,-0.00237675,0.003372 51,-0.00619184,-0.00578721,-0.00077918,-0.39002691,-0.23257793,-0.0370 8236,0.45065003,0.31315007,-0.00281905,-0.00583488,0.01078263,0.000639 04,0.00014809,0.00413644,0.00000090,-0.00014238,-0.00074434,-0.0690636 6,-0.03340540,-0.05958895,0.07956160,0.04035294,0.03096680,-0.02055362 ,0.04707729,-0.00733222,0.00754828,0.00566148,0.00424515,-0.00078740,0 .00699911,-0.00113181,-0.23275376,0.05143640,-0.00968640,-0.06374857,- 0.00343987,-0.00998649,0.58244616,0.04232061,-0.06128021,0.00165083,0. 01211742,-0.10288053,0.01561264,0.00188360,0.00137562,-0.00244443,0.07 089316,-0.07371509,0.02481744,-0.02017748,0.00648276,-0.00450412,0.021 42847,0.75798420,-0.00751232,0.00484184,0.01464029,0.00549059,-0.00512 559,0.01761885,-0.00057251,0.00430120,-0.00124440,-0.02797771,0.015795 58,-0.06983918,-0.00681914,0.00002666,0.01465707,0.05233856,-0.1925015 8,0.14142653,-0.00237923,0.00470291,0.00062507,-0.00395255,-0.00241566 ,-0.00102112,0.00089024,-0.00037179,0.00006237,-0.01052546,0.02440000, -0.01262856,-0.00101335,-0.00055348,0.00088256,-0.04911845,0.04903694, -0.02880146,0.05984206,-0.00052703,0.00042507,0.00009120,-0.00096553,- 0.00165709,0.00130835,0.00024625,-0.00037535,-0.00014615,0.01102350,-0 .00814557,0.00455532,-0.00098650,-0.00057682,0.00009550,0.05382991,-0. 25704495,0.11192136,-0.05926544,0.29837231,0.00040393,0.00000675,0.000 37993,-0.00275975,0.00117253,0.00295267,0.00027392,-0.00096469,-0.0003 7551,-0.00275849,0.00541061,0.00042840,0.00036793,-0.00031882,0.000122 12,-0.02574609,0.13027425,-0.06742488,0.03040483,-0.12336076,0.0896329 2,-0.08505445,0.01732817,-0.00876452,-0.13254576,0.10938957,-0.0208156 0,0.00539169,0.00621916,0.00056687,-0.09358073,-0.02539383,-0.02212591 ,-0.00176711,0.00133674,0.00196104,-0.16221999,-0.12698501,0.03973817, 0.00719509,-0.00555776,-0.00822925,0.69435882,0.02227161,0.00314894,0. 00660783,0.09110150,-0.17266176,-0.00340941,0.02285161,-0.06359315,0.0 0536945,-0.03317171,0.00065533,-0.01310107,0.00678373,0.00234226,0.002 66987,-0.15774090,-0.27144940,0.04799786,-0.01546907,-0.03142962,-0.00 937034,0.05282765,0.61191514,-0.01137467,0.00532832,0.01472058,-0.0206 5963,0.01805309,-0.07112025,-0.00103236,-0.00023617,0.01558698,-0.0029 7280,-0.00636317,0.01521740,-0.00365708,-0.00060144,-0.00123521,-0.047 73176,-0.07654753,-0.10959330,0.00391755,0.01193864,0.00998028,0.23761 902,0.06504096,0.17569793,-0.00136394,-0.00010834,0.00002553,-0.019442 84,0.00798984,-0.00935589,-0.00015341,-0.00063875,0.00015757,-0.000580 21,0.00028311,-0.00178570,-0.00023776,-0.00018431,0.00015124,-0.018910 09,-0.01539889,-0.01288224,-0.00000401,0.00019584,0.00109347,-0.248934 75,-0.01715777,-0.12780749,0.29106534,0.00510686,-0.00053187,-0.000386 65,0.02046925,0.00063371,0.01145364,-0.00018778,-0.00136232,-0.0010037 7,-0.00101389,-0.00496074,-0.00027930,-0.00086712,0.00067127,0.0000338 4,-0.02547476,-0.00490917,-0.01082091,-0.00005382,0.00015533,-0.000018 06,-0.02107561,-0.03839549,-0.01180682,0.02337580,0.04827381,0.0004882 2,-0.00046780,0.00032203,-0.00545767,0.00114972,0.00056574,0.00039851, -0.00040087,0.00004806,-0.00240557,0.00147512,0.00288328,0.00093319,0. 00017067,-0.00029386,0.00174160,0.00878632,0.00956804,0.00049966,-0.00 085984,-0.00147241,-0.14421724,-0.02098759,-0.08628545,0.14086801,0.01 344674,0.10851723,-0.00044685,-0.00025767,0.00070246,0.00068259,-0.000 46262,0.00021924,0.00012018,0.00042304,0.00046850,-0.00098068,0.000161 63,-0.00018267,0.00016900,0.00002456,0.00020876,0.00160996,0.00229682, 0.00257505,0.00006056,-0.00015339,-0.00032411,-0.00084166,-0.00160253, 0.00242935,-0.00016518,0.00000514,0.00002396,0.57840036,-0.00003607,0. 00011827,-0.00019228,0.00033395,-0.00069174,-0.00105736,0.00023800,0.0 0016678,-0.00073110,0.00016441,0.00005701,0.00047766,-0.00018871,0.000 02044,-0.00013056,-0.00033961,-0.00051280,-0.00010776,-0.00001398,-0.0 0002946,0.00002538,0.00018874,0.00108212,0.00159251,-0.00014674,-0.000 08241,0.00013747,-0.00351438,0.56312596,0.00063859,0.00014381,-0.00101 681,0.00019688,-0.00015271,-0.00042172,0.00011603,-0.00053653,-0.00084 845,0.00143650,-0.00012947,0.00129487,-0.00029612,-0.00014899,-0.00039 659,-0.00413358,-0.00763136,-0.00776405,-0.00023716,0.00046048,0.00107 904,0.00833996,0.00829165,-0.02207062,-0.00019684,0.00005502,0.0007484 2,0.03837202,-0.00653686,0.52339935,0.00012888,-0.00001732,0.00006765, -0.00047583,0.00061270,-0.00012007,0.00002361,-0.00024324,0.00006372,0 .00011396,0.00002031,0.00011026,0.00000865,-0.00003269,-0.00001569,-0. 00058091,-0.00090016,-0.00073725,-0.00002830,0.00004559,0.00012532,0.0 0099187,0.00062620,-0.00211679,0.00007144,0.00000167,0.00008246,-0.068 33829,-0.01604118,0.07697355,0.08424970,0.00005956,0.00007853,-0.00004 330,-0.00002805,0.00015871,0.00000967,-0.00002512,-0.00007676,0.000026 82,-0.00026825,-0.00020332,-0.00009090,0.00015578,0.00008784,0.0000569 7,0.00016526,0.00028764,0.00013817,0.00001906,-0.00002664,-0.00003990, -0.00014932,-0.00009931,0.00000182,0.00004880,0.00000640,-0.00002662,- 0.01590306,-0.04586152,0.04082660,0.02505954,0.05900097,-0.00000198,0. 00001468,-0.00003284,-0.00001838,0.00010551,0.00001775,-0.00001984,-0. 00000830,0.00004952,0.00014280,-0.00006803,0.00013321,-0.00005685,-0.0 0001665,-0.00001300,-0.00044640,-0.00084348,-0.00068496,-0.00003022,0. 00005455,0.00010704,0.00035101,0.00069950,-0.00143660,0.00001722,0.000 00612,-0.00001078,0.08046419,0.04298879,-0.23115887,-0.08987336,-0.052 07462,0.28054085,-0.00038220,0.00019463,-0.00047364,0.00127912,-0.0001 0357,-0.00001352,-0.00032390,0.00011625,-0.00000212,0.00004011,-0.0005 5908,-0.00000549,0.00001968,0.00015858,0.00002518,0.00012151,0.0002668 7,0.00019749,-0.00002621,-0.00001643,-0.00004661,-0.00020855,-0.000087 97,0.00054069,-0.00002241,0.00002026,0.00000093,-0.11466058,0.10458115 ,0.03609505,-0.00743688,0.01041123,0.01229930,0.14167239,-0.00015533,- 0.00048107,-0.00010689,-0.00000426,0.00219835,0.00082733,-0.00007582,- 0.00119739,0.00041005,-0.00016020,0.00019078,0.00017026,0.00007450,-0. 00004597,-0.00001098,-0.00001904,-0.00002551,-0.00005253,-0.00000358,- 0.00001154,0.00001612,0.00031953,-0.00018354,-0.00025751,0.00001536,0. 00001058,0.00005901,0.10350097,-0.18312060,-0.05050415,0.00376077,0.00 194722,-0.00461117,-0.12298097,0.22265759,0.00014202,-0.00049558,0.000 05433,0.00063827,0.00088963,-0.00610257,-0.00004396,-0.00109082,-0.000 33428,0.00015517,0.00088879,-0.00019141,-0.00019655,-0.00023421,-0.000 02818,0.00039459,0.00047022,0.00044091,0.00003499,-0.00003257,-0.00009 791,-0.00110002,0.00001280,0.00020299,0.00004699,0.00000779,-0.0001505 1,0.03705319,-0.05084437,-0.05436782,0.02001016,-0.01784820,-0.0143469 9,-0.03942483,0.05904730,0.07002733,0.00010668,0.00018661,0.00052047,- 0.00019163,0.00060119,-0.00055071,0.00007954,-0.00025621,0.00020429,-0 .00054488,-0.00019866,0.00104411,-0.00015039,0.00008148,0.00090505,0.0 0154322,0.00159568,0.00097887,-0.00002786,-0.00009459,-0.00017558,-0.0 0132237,-0.00183181,0.00126644,0.00008248,-0.00000765,-0.00020306,-0.1 2532598,-0.08050040,-0.00407619,-0.00912604,-0.01865314,0.00698234,0.0 0762227,0.00458183,-0.00020505,0.56490798,-0.00000741,-0.00036787,-0.0 0053134,0.00041822,-0.00061014,-0.00014324,-0.00000048,0.00007584,-0.0 0010668,-0.00093378,0.00045355,0.00019439,0.00030827,0.00034573,-0.000 05140,-0.00030299,-0.00003691,-0.00090621,0.00007079,-0.00020251,-0.00 015188,0.00092786,0.00154647,-0.00148778,-0.00012784,-0.00002921,0.000 18814,-0.07986979,-0.18703151,-0.00751384,-0.01412233,-0.01461734,0.00 760730,-0.01073997,-0.03431913,-0.00442969,-0.00770641,0.57963059,0.00 016557,-0.00057948,-0.00108462,0.00059107,-0.00143271,0.00117297,0.000 06072,0.00035775,-0.00036242,0.00012548,-0.00006480,-0.00033860,0.0006 1459,0.00019501,-0.00075812,-0.00331462,-0.00871710,-0.02334987,-0.000 16436,0.00007421,0.00073129,0.00611486,0.00731839,-0.00688715,-0.00058 966,-0.00004211,0.00105709,-0.00509986,-0.00906383,-0.06740778,0.01548 021,0.02105161,-0.00154553,-0.00309299,-0.00915207,0.00358632,0.021933 59,-0.02900531,0.52035825,-0.00050604,-0.00018631,-0.00012318,0.000468 10,0.00002407,-0.00011882,-0.00012579,0.00000421,0.00001382,0.00216635 ,0.00039815,-0.00023795,-0.00113104,-0.00036192,-0.00046544,-0.0002646 3,0.00019772,0.00042657,-0.00000360,0.00002854,-0.00004332,-0.00007731 ,-0.00007573,0.00008256,-0.00000772,0.00000758,-0.00002585,-0.02733359 ,-0.00931766,0.00471604,-0.00053716,-0.00091526,-0.00023529,0.00002323 ,-0.00068058,-0.00015272,-0.25101543,0.04954854,0.05270499,0.30264214, 0.00008360,-0.00042464,0.00044411,-0.00034301,-0.00013490,-0.00007180, 0.00009388,0.00006618,-0.00000543,0.00024500,0.00140721,0.00040155,-0. 00025854,-0.00044649,-0.00017041,-0.00004548,-0.00017913,-0.00045068,0 .00002626,-0.00000148,-0.00000719,0.00022222,0.00024916,-0.00016920,-0 .00001537,-0.00003301,0.00004266,-0.02451886,-0.00045058,0.00430439,-0 .00081651,-0.00144932,-0.00000694,-0.00143319,-0.00079912,-0.00013871, 0.05050990,-0.05117553,-0.01233067,-0.05910175,0.06720812,0.00048864,- 0.00000915,0.00012237,-0.00076582,-0.00045639,-0.00029416,0.00015006,0 .00027630,0.00000522,-0.00007421,-0.00022197,-0.00619725,0.00093361,0. 00039964,-0.00027857,-0.00044305,0.00100316,0.00025795,0.00002111,-0.0 0003164,-0.00015724,-0.00030839,-0.00056001,0.00036516,0.00004742,-0.0 0001482,-0.00009496,-0.00000261,0.00084463,0.00466744,-0.00020854,-0.0 0023340,-0.00003585,-0.00008500,0.00003178,0.00052819,0.05346169,-0.01 316553,-0.04995214,-0.06055458,0.01190180,0.06449341,0.00006748,0.0000 3076,0.00007404,-0.00009167,-0.00034436,0.00008074,0.00003959,0.000166 85,-0.00004093,-0.00011195,0.00011554,-0.00005046,0.00002714,-0.000024 74,-0.00000536,-0.00004374,-0.00048110,-0.00072963,-0.00000548,0.00001 630,0.00005662,0.00040354,0.00053728,-0.00028274,-0.00004938,0.0000040 6,0.00007368,-0.00169668,-0.01430953,-0.01535295,-0.00001087,-0.000945 07,-0.00044116,-0.00074700,-0.00101319,0.00000913,-0.03746254,0.001249 45,0.00177187,-0.00609053,0.01009151,0.02537775,0.04432040,-0.00003616 ,0.00013970,-0.00003471,-0.00005866,0.00000791,-0.00008544,-0.00002152 ,0.00005446,-0.00000097,0.00074945,-0.00020588,0.00013488,-0.00023624, -0.00007352,-0.00009478,0.00011435,0.00086968,0.00219359,-0.00002277,0 .00008681,-0.00006032,-0.00060745,-0.00083505,0.00059008,0.00005001,0. 00000269,-0.00010929,-0.00986333,-0.01786275,-0.02407030,-0.00123031,- 0.00085865,-0.00053881,-0.00089947,-0.00126668,0.00011407,0.00093393,- 0.06177659,-0.07154658,0.00496341,0.00033324,-0.01073372,0.00353002,0. 08114599,-0.00001153,0.00001379,-0.00003259,0.00009678,-0.00014170,0.0 0012794,-0.00000378,0.00007541,-0.00001064,-0.00004705,-0.00003336,0.0 0001832,-0.00002173,0.00000913,0.00004277,-0.00043168,-0.00040310,-0.0 0137081,-0.00000116,-0.00000867,-0.00001432,0.00063932,0.00073938,-0.0 0054725,-0.00006717,-0.00000030,0.00009882,-0.00546380,-0.01158016,-0. 00572570,0.00017932,0.00039268,0.00088708,-0.00020242,0.00005178,-0.00 000986,0.00098894,-0.07557304,-0.24611792,0.00973174,-0.00793897,-0.01 407788,0.00188550,0.08525067,0.29832269,-0.00135707,-0.00173117,-0.003 16952,0.00384972,-0.00819385,0.00987459,0.00001875,0.00362046,-0.00182 090,-0.00057745,0.00568027,0.01456093,-0.00295746,-0.00116485,-0.00191 053,-0.02610913,-0.06757783,-0.06690697,-0.00072759,0.00278595,0.01034 344,0.04547488,0.04739656,-0.04407614,-0.00393568,-0.00069626,0.006904 03,0.01262660,-0.01255968,0.00282831,-0.00187294,-0.00116275,-0.001056 48,-0.00064478,-0.00086799,0.00033830,-0.08751700,0.04912086,-0.053861 64,-0.01797248,0.02452200,-0.01667093,0.00178671,0.00398266,-0.0091153 5,0.75921735,0.00135453,0.00172859,0.00163164,-0.00337832,0.00314140,- 0.00608184,0.00029623,-0.00169989,0.00107843,0.00428268,-0.00380275,-0 .00807494,0.00026686,0.00020765,0.00117794,0.00683876,0.02935497,0.042 14739,0.00086056,-0.00027623,-0.00442932,-0.02881307,-0.03434809,0.018 20831,0.00227622,-0.00015892,-0.00443974,-0.00455843,-0.04460681,0.022 90163,-0.00030342,-0.00119933,-0.00002817,-0.00126618,-0.00124734,-0.0 0015271,0.05453983,-0.19538245,0.10633703,0.01511198,-0.00989104,0.008 92298,0.00200082,0.00283431,0.00870523,0.08166036,0.54597004,0.0009905 6,0.00324931,0.00135496,-0.00409106,0.00554238,-0.00824492,-0.00008569 ,-0.00189961,0.00139608,0.01282958,-0.00699966,-0.00683072,-0.00166123 ,-0.00060160,0.00014006,0.01125306,0.06555171,0.05399216,0.00344387,-0 .00191307,-0.02517633,-0.04366479,-0.05078868,0.03398787,0.00368097,0. 00012495,-0.00681336,0.00395751,0.01362322,0.00615362,-0.00013121,-0.0 0084709,0.00026918,-0.00032130,-0.00037911,-0.00052305,-0.04434650,0.0 9944182,-0.12596006,-0.00584608,0.00200193,0.00218935,-0.01258469,0.01 872998,-0.03216244,0.18230532,-0.19598119,0.23014387,-0.00038992,-0.00 035265,0.00002884,0.00038910,0.00008424,-0.00007962,-0.00011350,0.0000 1136,0.00001917,0.00178872,0.00108564,0.00031291,-0.00060052,-0.000988 73,-0.00056065,0.00027542,0.00037767,0.00009120,0.00001909,0.00002195, -0.00034520,-0.00011368,-0.00018419,0.00028756,-0.00000828,0.00002664, -0.00002749,0.00001518,0.00116663,-0.00094102,0.00002669,0.00002892,0. 00003897,0.00015044,0.00008851,0.00000274,0.00644668,0.00247014,-0.000 14789,0.00018947,0.00039680,-0.00001683,0.00004340,0.00001742,0.000084 29,-0.14271979,-0.13013771,0.01673526,0.16973496,-0.00008809,0.0001611 7,-0.00015629,0.00024530,-0.00067956,0.00033792,-0.00001977,0.00034228 ,-0.00006243,0.00057350,-0.00053969,-0.00000315,-0.00046554,0.00000384 ,0.00010560,-0.00198571,-0.00634253,-0.00555131,-0.00020868,0.00015765 ,-0.00010879,0.00140251,0.00162479,-0.00167148,-0.00018440,-0.00002644 ,0.00016843,0.00077747,-0.00141646,0.00130744,-0.00016212,-0.00002949, -0.00007282,-0.00022984,-0.00024115,0.00002140,-0.01068103,-0.02607020 ,0.01093207,0.00015424,-0.00062860,0.00005479,-0.00001896,-0.00035480, 0.00032434,-0.13536391,-0.20197337,0.02478745,0.14902983,0.23234683,-0 .00004309,-0.00002181,-0.00007148,0.00027155,-0.00063429,0.00040824,0. 00006563,0.00012206,-0.00003138,-0.00145069,-0.00044608,-0.00026719,0. 00018439,0.00060359,0.00015666,-0.00214407,-0.00945616,-0.00679916,-0. 00037903,-0.00051180,-0.00051874,0.00139406,0.00206224,-0.00231080,-0. 00022923,-0.00008647,0.00023274,-0.00233572,0.00086943,-0.00141311,0.0 0034186,0.00057341,0.00010522,0.00011459,0.00010108,0.00000605,0.00626 102,0.01985617,-0.00128831,-0.00004577,0.00022297,0.00003561,-0.000012 77,0.00020523,-0.00019280,0.01504480,0.02226180,-0.03445986,-0.0142211 5,-0.03333071,0.03829652,0.00177529,0.00279488,-0.00240332,-0.00819027 ,0.00131426,0.01287202,0.00020722,0.00149411,-0.00165943,0.00691860,-0 .00309799,0.00993122,-0.00278250,-0.00066794,-0.00198600,-0.02981738,- 0.05816370,-0.04214171,-0.00168527,0.00291743,0.00723623,0.04989769,0. 04103546,-0.06031108,-0.00231329,-0.00013834,0.00928757,-0.20217507,0. 01512440,-0.12239834,0.00257784,0.00208827,-0.00915681,-0.02312792,0.0 1370461,-0.01473307,-0.02928038,-0.01899655,-0.02425620,-0.00047895,-0 .00123341,0.00015888,-0.00081147,0.00012803,-0.00041267,-0.05150200,0. 02148857,0.03485605,-0.00003042,-0.00091400,-0.00119236,0.48767470,-0. 00054648,-0.00109804,0.00213043,0.00292580,0.00404410,-0.00958660,-0.0 0005828,-0.00310400,0.00107459,-0.00594172,0.00029524,-0.00667149,0.00 230042,0.00092502,0.00141792,0.01337791,0.03320952,0.03549806,0.000527 11,-0.00222227,-0.00443406,-0.03843375,-0.03975931,0.03685466,0.002540 40,0.00128025,-0.00558980,0.00848482,-0.06876411,0.01798062,0.00497792 ,0.00270577,0.00882569,0.02167837,-0.00519268,0.01306860,-0.02761576,0 .00138383,-0.01294283,-0.00079382,-0.00144321,-0.00039221,-0.00085816, -0.00238033,0.00071115,0.03205311,-0.02604257,-0.02292885,0.00037073,0 .00043426,-0.00032701,-0.02911973,0.79990830,-0.00270442,-0.00213850,0 .00104545,0.01138657,-0.00845144,-0.00704407,-0.00004307,0.00157486,0. 00028876,-0.00626725,0.00241611,-0.00847192,0.00169213,0.00067545,0.00 157428,0.02893025,0.05539314,0.04175068,0.00158226,-0.00290073,-0.0069 9903,-0.06086569,-0.03978553,0.04700080,0.00466039,-0.00019269,-0.0251 2975,-0.11307576,0.01194415,-0.13796603,-0.01954979,0.00831100,-0.0328 2180,-0.00360944,0.00493335,0.00263982,-0.01593017,-0.01016005,0.00206 614,0.00017050,0.00027881,-0.00049435,0.00060245,0.00019763,0.00038993 ,0.03586289,-0.02242961,-0.03358689,0.00013207,0.00156580,0.00087726,0 .26280901,-0.05167017,0.24794588,0.00022651,0.00013608,0.00018701,-0.0 0079112,-0.00052549,0.00003692,0.00046213,-0.00002190,-0.00028526,-0.0 0066733,-0.00011982,-0.00042173,0.00028554,0.00013318,0.00009672,0.000 95831,0.00177851,0.00202728,0.00004031,-0.00016783,-0.00019439,-0.0057 3870,-0.00477725,0.00486451,0.00018063,-0.00017079,0.00000399,-0.01736 862,-0.01867957,-0.01293079,-0.00027344,-0.00012405,-0.00028873,-0.000 68893,-0.00018178,-0.00011831,-0.00168892,0.00006659,-0.00157601,-0.00 013733,-0.00033053,-0.00005705,0.00004320,-0.00013764,0.00006633,0.000 65173,-0.00063069,-0.00148841,-0.00008817,0.00017886,0.00035464,-0.102 36946,-0.11664730,-0.03164160,0.12007804,-0.00011172,-0.00047001,-0.00 001343,0.00011092,0.00191884,-0.00009003,-0.00057655,-0.00100782,0.000 34723,-0.00037015,0.00036922,-0.00007248,0.00017139,-0.00004904,0.0000 1333,0.00032874,0.00064323,0.00061211,0.00004437,-0.00007945,-0.000059 67,-0.00246725,-0.00178890,0.00219302,0.00003702,-0.00010825,0.0004006 3,-0.00562908,0.00102814,-0.00390928,-0.00008636,0.00001328,-0.0001816 8,0.00007228,0.00027086,0.00002148,0.00054982,0.00026533,0.00059587,-0 .00001887,0.00006659,-0.00000605,0.00006459,0.00002306,-0.00001373,0.0 0065019,-0.00019302,-0.00073994,-0.00007263,-0.00002482,0.00016121,-0. 11145533,-0.23314072,-0.04902133,0.12605944,0.27083004,0.00001337,0.00 002142,-0.00005647,-0.00013411,0.00167917,-0.00014442,-0.00052960,-0.0 0049358,0.00010497,0.00059293,-0.00003823,0.00041576,-0.00005545,-0.00 009833,-0.00003909,-0.00119382,-0.00167124,-0.00240125,-0.00001034,0.0 0020732,0.00023727,0.00791073,0.00553757,-0.00533176,0.00038734,0.0005 6361,-0.00041433,-0.01778917,-0.01389590,-0.00457174,-0.00020881,-0.00 005061,-0.00024358,-0.00026345,-0.00002701,0.00001319,-0.00163105,0.00 202858,-0.00139047,-0.00006353,-0.00015841,-0.00001411,-0.00041030,-0. 00054048,0.00003620,-0.00008330,0.00109916,0.00082340,-0.00000947,-0.0 0034522,-0.00039856,-0.02943261,-0.04685626,-0.04365797,0.04224299,0.0 5362949,0.04947680,0.00078190,0.00123574,-0.00010169,-0.00220654,-0.00 008997,-0.00004327,0.00038990,0.00033920,-0.00001798,0.00121298,-0.001 29350,0.00195180,-0.00024665,0.00016705,-0.00029016,-0.00673401,-0.003 08330,-0.00287075,-0.00010038,0.00044894,0.00045009,-0.00558988,0.0040 3585,0.00921883,0.00020791,0.00024203,0.00098736,-0.02621944,0.0323227 8,-0.01700751,-0.00088746,0.00010712,-0.00005270,-0.00198004,0.0004093 8,-0.00218766,-0.00129634,0.00021401,-0.00041089,0.00008985,-0.0000658 8,0.00011014,0.00005265,-0.00013733,-0.00006078,-0.07467828,-0.0370897 8,-0.00299370,-0.00319306,0.00061318,-0.00087089,-0.15887132,0.1805045 3,-0.03135075,0.00866189,-0.00852710,-0.00054420,0.74466634,0.00101780 ,0.00096979,-0.00306797,-0.00146732,-0.00702798,0.01156940,0.00062704, 0.00377997,-0.00239419,0.00633162,0.00041056,0.01271146,-0.00333937,-0 .00128335,-0.00270233,-0.02989318,-0.08087116,-0.07501712,-0.00190081, 0.00366567,0.01100178,0.08406428,0.05975326,-0.08534872,-0.00483491,-0 .00070320,0.01100894,0.03250752,-0.01147248,0.00182159,-0.00163221,0.0 0010631,-0.00245895,0.00072769,0.00091902,0.00058663,0.00397697,-0.007 48060,-0.00898345,-0.00010028,-0.00077429,0.00053544,-0.00042694,0.001 54661,-0.00150483,-0.12245317,0.04262716,0.05317496,0.00104149,-0.0014 7691,-0.00143132,0.07186861,-0.34035282,0.11303209,0.01223462,-0.03536 256,-0.00132039,0.00964893,0.74325775,-0.00031375,-0.00127700,0.000553 21,0.00090512,0.00159981,-0.00126936,-0.00017693,-0.00092375,0.0003236 6,-0.00177303,0.00137936,-0.00174315,0.00072374,-0.00009571,0.00039096 ,0.00675135,0.00176166,0.00074871,-0.00007316,-0.00031451,0.00000133,0 .00517951,-0.00647593,-0.00636074,0.00133704,-0.00117477,-0.00332651,- 0.01979285,0.02127560,-0.00421315,-0.00095634,0.00000906,-0.00027268,- 0.00158769,-0.00059533,-0.00116395,-0.00047349,-0.00148137,-0.00155307 ,0.00012798,-0.00011405,0.00009551,0.00003242,0.00032373,-0.00005030,- 0.00760237,-0.00919220,0.00500258,-0.00170221,0.00220104,0.00509451,-0 .02565512,0.03787516,-0.06437377,0.00107232,-0.00416974,0.00413710,0.1 4030788,-0.02938308,0.19901045,0.00002331,-0.00033210,0.00007885,0.000 04419,0.00049992,-0.00007334,0.00000007,-0.00038957,0.00001905,-0.0010 3125,0.00031325,-0.00046775,0.00042878,0.00008914,0.00011196,0.0013260 7,0.00092876,0.00086877,0.00003222,-0.00018397,-0.00005977,-0.00141029 ,-0.00082753,0.00113350,0.00016739,0.00000387,-0.00010578,0.00058888,0 .00098753,-0.00017763,-0.00007702,0.00001634,-0.00008959,-0.00008077,0 .00002850,-0.00011811,0.00002340,-0.00000604,0.00022025,0.00000989,0.0 0002684,-0.00001252,0.00002359,-0.00001577,0.00000599,0.00072027,-0.00 209303,-0.00205055,-0.00028599,0.00012922,0.00013514,-0.01824162,0.010 77917,-0.00972834,-0.00000707,0.00029743,0.00055935,-0.28870738,0.0181 2800,-0.07666785,0.33320472,0.00000787,0.00011725,-0.00003375,-0.00006 100,0.00001695,0.00005603,-0.00003076,0.00001508,-0.00002210,0.0001399 7,-0.00021102,0.00006644,-0.00003487,0.00003569,-0.00000530,-0.0001779 1,-0.00005051,-0.00003519,-0.00003535,0.00003048,-0.00002519,0.0002462 9,-0.00008934,-0.00023444,0.00001559,0.00004184,0.00003602,0.00089323, -0.00264846,-0.00031052,0.00009046,0.00000664,-0.00001112,0.00040421,- 0.00002715,0.00045706,-0.00001602,-0.00010050,-0.00004722,-0.00001126, -0.00000630,0.00000574,0.00000590,-0.00003108,0.00001170,-0.00155881,- 0.00288353,0.00046131,-0.00061979,0.00027678,0.00010974,0.02910007,-0. 00783516,0.01071026,0.00038332,-0.00028235,0.00015476,0.01653080,-0.03 906867,0.00268183,-0.01719486,0.05535733,-0.00015998,-0.00007335,-0.00 016578,0.00011187,-0.00016563,0.00058752,-0.00006031,0.00013466,-0.000 13662,0.00010947,0.00019693,0.00045053,-0.00017209,-0.00005917,-0.0001 1330,-0.00100202,-0.00301598,-0.00293314,0.00001058,0.00009388,0.00040 360,0.00302502,0.00277942,-0.00307536,-0.00015877,-0.00001236,0.000496 59,-0.00307259,-0.00035745,0.00337405,0.00070163,-0.00007122,0.0004590 8,-0.00031162,0.00009472,-0.00026894,0.00040241,0.00006236,-0.00073926 ,-0.00003353,-0.00010530,0.00003896,-0.00007938,0.00002885,-0.00003163 ,-0.00413749,0.00163489,0.00678722,-0.00004390,-0.00010755,-0.00033661 ,-0.01038093,0.00704700,0.00718349,0.00090499,0.00004373,-0.00134959,- 0.07782738,-0.00339124,-0.06563908,0.09374620,-0.00620746,0.05177382,- 0.00005331,0.00048451,0.00284079,-0.00039384,0.00628315,-0.01054120,-0 .00024272,-0.00342791,0.00207884,-0.00512781,-0.00180798,-0.01124449,0 .00281611,0.00139430,0.00251159,0.01583777,0.08672646,0.09232182,0.001 45751,-0.00361239,-0.00997273,-0.06400700,-0.05563915,0.06023601,0.004 24347,0.00042563,-0.00983516,-0.00862915,0.00058601,0.00787597,0.00146 921,0.00002790,0.00148097,-0.00058452,-0.00031947,-0.00053051,-0.03306 072,0.02902892,-0.00706488,0.00023229,0.00155537,-0.00112120,0.0003704 2,-0.00134923,0.00220135,-0.39066690,-0.01085265,-0.13801127,-0.031035 67,-0.00302435,-0.00137407,0.08352392,-0.05817131,-0.05120920,-0.00213 337,0.00129582,0.00069574,-0.19252422,-0.06141414,-0.02277112,-0.02682 926,-0.02758044,-0.00200900,0.72541196,0.00083086,0.00137664,0.0013169 6,-0.00165948,0.00321474,-0.00603191,0.00012834,-0.00147540,0.00107966 ,-0.00112966,-0.00283729,-0.00430854,0.00121134,0.00101746,0.00100948, 0.01228787,0.03011614,0.02589656,0.00066551,-0.00095359,-0.00460984,-0 .02516468,-0.02894430,0.02533610,0.00211904,0.00026436,-0.00420395,-0. 00269703,-0.00109404,0.00347240,0.00041960,0.00001427,0.00062642,-0.00 032624,-0.00004202,-0.00032649,0.03026875,-0.00503513,0.01703814,0.001 11448,-0.00154236,0.00187279,0.00060912,-0.00142061,0.00086393,0.09209 133,-0.09752913,-0.00842765,-0.02398208,0.00415629,-0.00047847,0.02333 562,-0.11150789,-0.02514899,0.00116394,-0.00255177,0.00071898,-0.19845 718,-0.29393638,-0.02027541,-0.01090653,-0.00250055,0.00167933,0.00408 481,0.76788876,0.00111758,0.00085414,0.00097649,-0.00200193,0.00199063 ,-0.00293691,0.00032555,-0.00101817,0.00057790,-0.00150284,-0.00166967 ,-0.00253641,0.00105990,0.00064294,0.00065978,0.01039557,0.00600383,0. 00183040,0.00193849,-0.00084080,-0.00432475,-0.00538403,-0.01298341,0. 00610925,0.00071530,0.00023019,-0.00094054,0.00054231,0.00104984,-0.00 060372,-0.00016120,-0.00013864,0.00006500,0.00008283,-0.00011073,0.000 03648,-0.02617478,0.01261479,-0.00381644,0.00016455,0.00176004,-0.0009 1635,-0.00026382,0.00070774,-0.00000423,-0.05642899,0.00684570,-0.0753 2951,0.00001154,0.00030413,0.00431384,0.01270509,-0.00350794,0.0009232 8,-0.00301708,0.00020529,0.00510922,-0.01442106,0.00491180,-0.07075758 ,-0.00776672,-0.00757142,0.00463447,0.11095195,-0.06986936,0.19359771, 0.00020879,0.00006381,0.00008884,-0.00044585,0.00039150,-0.00025214,0. 00006595,-0.00018979,0.00003970,-0.00013192,-0.00011361,-0.00013323,0. 00016119,0.00002479,0.00004808,-0.00002543,0.00092301,0.00089985,0.000 06056,-0.00002970,-0.00010144,-0.00030231,-0.00090427,0.00042801,0.000 11082,-0.00000304,-0.00001620,-0.00009189,-0.00004500,0.00015971,-0.00 001675,-0.00001437,-0.00000914,-0.00001387,-0.00002168,-0.00001508,-0. 00280304,-0.00061007,-0.00020389,-0.00013985,0.00038893,-0.00042857,-0 .00005636,0.00014641,-0.00004042,-0.02110433,0.02814472,-0.01277809,-0 .00050013,0.00024219,0.00013189,-0.00089556,-0.00233498,-0.00185313,0. 00036394,-0.00036738,-0.00004321,0.00717124,-0.01470819,0.00310750,0.0 0007795,-0.00049708,0.00043688,-0.08007729,0.09399067,-0.02288896,0.09 838397,-0.00025580,-0.00008390,-0.00007009,0.00052111,-0.00078767,0.00 033561,-0.00004462,0.00038599,-0.00006109,0.00041426,0.00019029,0.0000 3860,-0.00031549,-0.00013817,-0.00002943,-0.00012822,-0.00102613,-0.00 080253,-0.00003965,0.00013949,0.00005195,0.00017930,0.00126031,-0.0004 1515,-0.00014992,-0.00003959,0.00001621,-0.00004470,0.00004624,-0.0001 2190,-0.00002726,0.00000823,-0.00000789,0.00001128,0.00000629,0.000007 46,-0.00026356,0.00053441,0.00000779,0.00001044,0.00004959,-0.00002385 ,-0.00000064,0.00002109,0.00004870,0.00976561,-0.00462811,0.00481684,0 .00011953,0.00029973,-0.00042462,-0.00260904,-0.00134098,0.00086916,0. 00037995,-0.00037000,-0.00014521,0.00192395,-0.03722821,0.00636563,-0. 00027836,-0.00016369,-0.00022946,0.09530934,-0.25667762,0.05959025,-0. 10447742,0.29954235,0.00001075,0.00018741,-0.00015029,-0.00015292,-0.0 0025952,0.00044053,-0.00000016,0.00021518,-0.00010048,0.00018875,-0.00 008810,0.00059091,-0.00015789,0.00000970,-0.00014465,-0.00132654,-0.00 358679,-0.00352434,-0.00007651,0.00011952,0.00050578,0.00263374,0.0023 3434,-0.00261275,-0.00011520,-0.00008313,0.00039496,0.00012316,-0.0003 3174,-0.00077050,-0.00005733,0.00006668,-0.00003053,0.00008411,0.00006 480,0.00005003,-0.00118182,0.00271351,0.00357986,-0.00019280,0.0003094 2,-0.00028614,0.00028990,-0.00066085,0.00042458,-0.01121932,0.00785736 ,0.00684437,0.00035065,-0.00070071,-0.00143821,-0.00373506,0.00242125, 0.00685747,0.00016156,0.00005410,-0.00034019,-0.00197508,-0.00334649,0 .00536569,0.00043922,-0.00024729,-0.00139956,-0.01751402,0.06276866,-0 .05666728,0.03342317,-0.06981728,0.04241124||0.00000014,0.00000967,0.0 0002568,0.00000225,0.00001150,-0.00001412,-0.00000780,-0.00001797,-0.0 0000739,0.00000459,0.00000087,-0.00002425,-0.00000264,0.00000362,0.000 00255,-0.00004092,-0.00006496,0.00003355,-0.00000203,0.00000070,-0.000 00028,0.00003490,0.00004977,0.00001726,0.00000311,-0.00000015,0.000001 17,0.00002531,0.00002942,-0.00000787,0.00000433,0.00000456,0.00000364, -0.00000951,-0.00001142,-0.00000739,-0.00003194,-0.00002481,-0.0000018 3,0.00001410,-0.00000878,0.00000153,-0.00000322,0.00000672,-0.00000027 ,0.00002701,-0.00000780,-0.00002146,-0.00000134,0.00000437,-0.00000158 ,0.00000763,-0.00000493,0.00000222,0.00000419,0.00000243,-0.00000200,0 .00002406,0.00003760,-0.00001032,0.00000041,0.00000099,-0.00000167,-0. 00005222,-0.00002101,0.00001381,-0.00000041,-0.00000038,-0.00000099||| @ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 19:55:48 2015.