Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7840. 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. 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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 23-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS\exo_TS_opt_631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) b3lyp/6-31g(d) geom=connectivity gfprint integral=gr id=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------- exo_TS_opt_631Gd ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02378 -0.70191 -0.70313 C -1.09509 -1.35482 0.10001 C -1.0932 1.35482 0.10211 C -2.02297 0.70439 -0.70199 C 0.62806 -0.69944 -0.99707 H 0.36734 -1.41492 -1.75357 C 0.62836 0.70144 -0.99554 H 0.36861 1.41826 -1.7512 H -0.93348 2.42874 0.01036 H -0.93617 -2.42864 0.0061 C -0.70279 0.76913 1.43515 H 0.28867 1.15832 1.74258 H -1.42153 1.14052 2.19532 C -0.70339 -0.77184 1.43379 H 0.28798 -1.16235 1.73986 H -1.42189 -1.14402 2.1938 O 1.69772 1.16488 -0.19761 O 1.69679 -1.16519 -0.19986 C 2.36128 -0.00093 0.35908 H 3.40321 -0.00102 0.01209 H 2.21839 -0.00195 1.4473 H -2.6173 1.25047 -1.42761 H -2.61872 -1.24606 -1.42974 Add virtual bond connecting atoms C5 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H21 and H12 Dist= 4.29D+00. Add virtual bond connecting atoms H21 and H15 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1453 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.1437 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5075 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.4009 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.4123 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0735 calculate D2E/DX2 analytically ! ! R16 R(7,17) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.541 calculate D2E/DX2 analytically ! ! R20 R(12,21) 2.2709 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(15,21) 2.2713 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.4523 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9468 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 121.1532 calculate D2E/DX2 analytically ! ! A3 A(4,1,23) 120.1466 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 95.6031 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.6872 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.197 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 98.0394 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 97.2166 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 114.8043 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 95.641 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.6824 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.1802 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 98.0228 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 97.2603 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 114.7989 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9405 calculate D2E/DX2 analytically ! ! A17 A(1,4,22) 120.1506 calculate D2E/DX2 analytically ! ! A18 A(3,4,22) 121.1543 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 87.8043 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.7647 calculate D2E/DX2 analytically ! ! A21 A(2,5,18) 102.6155 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 131.8648 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 111.2115 calculate D2E/DX2 analytically ! ! A24 A(7,5,18) 109.2079 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 107.7689 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 87.8562 calculate D2E/DX2 analytically ! ! A27 A(3,7,17) 102.635 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 131.8317 calculate D2E/DX2 analytically ! ! A29 A(5,7,17) 109.2015 calculate D2E/DX2 analytically ! ! A30 A(8,7,17) 111.209 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 109.9043 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 107.9303 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.8081 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.7652 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.5892 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.5664 calculate D2E/DX2 analytically ! ! A37 A(11,12,21) 122.9928 calculate D2E/DX2 analytically ! ! A38 A(2,14,11) 112.8072 calculate D2E/DX2 analytically ! ! A39 A(2,14,15) 109.9024 calculate D2E/DX2 analytically ! ! A40 A(2,14,16) 107.9341 calculate D2E/DX2 analytically ! ! A41 A(11,14,15) 110.5887 calculate D2E/DX2 analytically ! ! A42 A(11,14,16) 109.5673 calculate D2E/DX2 analytically ! ! A43 A(15,14,16) 105.764 calculate D2E/DX2 analytically ! ! A44 A(14,15,21) 122.9922 calculate D2E/DX2 analytically ! ! A45 A(7,17,19) 107.4018 calculate D2E/DX2 analytically ! ! A46 A(5,18,19) 107.4028 calculate D2E/DX2 analytically ! ! A47 A(17,19,18) 106.6732 calculate D2E/DX2 analytically ! ! A48 A(17,19,20) 108.2065 calculate D2E/DX2 analytically ! ! A49 A(17,19,21) 108.7416 calculate D2E/DX2 analytically ! ! A50 A(18,19,20) 108.2049 calculate D2E/DX2 analytically ! ! A51 A(18,19,21) 108.7386 calculate D2E/DX2 analytically ! ! A52 A(20,19,21) 115.8996 calculate D2E/DX2 analytically ! ! A53 A(12,21,15) 61.4493 calculate D2E/DX2 analytically ! ! A54 A(12,21,19) 103.8318 calculate D2E/DX2 analytically ! ! A55 A(15,21,19) 103.8182 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -66.4476 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -169.2523 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 35.2727 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,5) 103.6215 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,10) 0.8168 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,14) -154.6582 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0131 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,22) 170.1782 calculate D2E/DX2 analytically ! ! D9 D(23,1,4,3) -170.1599 calculate D2E/DX2 analytically ! ! D10 D(23,1,4,22) 0.0052 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -75.2884 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 58.2643 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,18) 173.4606 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) 46.8351 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) -179.6122 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,18) -64.4158 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 163.2554 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -63.1919 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,18) 52.0044 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -33.5876 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -157.5022 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 87.6087 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 67.2226 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -56.692 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -171.5811 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 169.5688 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 45.6541 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -69.2349 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 66.4833 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,22) -103.5781 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 169.291 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,22) -0.7704 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -35.3081 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,22) 154.6305 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -58.2656 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 75.2735 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,17) -173.4654 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) 179.6105 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) -46.8503 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,17) 64.4107 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 63.1898 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -163.2711 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,17) -52.0101 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 157.5658 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -87.5447 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 33.6484 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 56.6879 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 171.5774 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -67.2295 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -45.6602 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 69.2293 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -169.5776 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) -0.0005 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) -103.5408 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,17) 110.7829 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) 103.4785 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) -0.0618 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,17) -145.7381 calculate D2E/DX2 analytically ! ! D59 D(18,5,7,3) -110.7622 calculate D2E/DX2 analytically ! ! D60 D(18,5,7,8) 145.6975 calculate D2E/DX2 analytically ! ! D61 D(18,5,7,17) 0.0212 calculate D2E/DX2 analytically ! ! D62 D(2,5,18,19) -112.0944 calculate D2E/DX2 analytically ! ! D63 D(6,5,18,19) 155.3409 calculate D2E/DX2 analytically ! ! D64 D(7,5,18,19) 2.0516 calculate D2E/DX2 analytically ! ! D65 D(3,7,17,19) 112.0722 calculate D2E/DX2 analytically ! ! D66 D(5,7,17,19) -2.0853 calculate D2E/DX2 analytically ! ! D67 D(8,7,17,19) -155.2988 calculate D2E/DX2 analytically ! ! D68 D(3,11,12,21) -98.6208 calculate D2E/DX2 analytically ! ! D69 D(13,11,12,21) 145.1196 calculate D2E/DX2 analytically ! ! D70 D(14,11,12,21) 26.5786 calculate D2E/DX2 analytically ! ! D71 D(3,11,14,2) -0.0356 calculate D2E/DX2 analytically ! ! D72 D(3,11,14,15) 123.4998 calculate D2E/DX2 analytically ! ! D73 D(3,11,14,16) -120.2992 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,2) -123.5746 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,15) -0.0391 calculate D2E/DX2 analytically ! ! D76 D(12,11,14,16) 116.1618 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,2) 120.2232 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,15) -116.2413 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,16) -0.0404 calculate D2E/DX2 analytically ! ! D80 D(11,12,21,15) -29.1363 calculate D2E/DX2 analytically ! ! D81 D(11,12,21,19) 69.2625 calculate D2E/DX2 analytically ! ! D82 D(2,14,15,21) 98.6861 calculate D2E/DX2 analytically ! ! D83 D(11,14,15,21) -26.5104 calculate D2E/DX2 analytically ! ! D84 D(16,14,15,21) -145.0515 calculate D2E/DX2 analytically ! ! D85 D(14,15,21,12) 29.1062 calculate D2E/DX2 analytically ! ! D86 D(14,15,21,19) -69.3154 calculate D2E/DX2 analytically ! ! D87 D(7,17,19,18) 3.2786 calculate D2E/DX2 analytically ! ! D88 D(7,17,19,20) 119.499 calculate D2E/DX2 analytically ! ! D89 D(7,17,19,21) -113.8344 calculate D2E/DX2 analytically ! ! D90 D(5,18,19,17) -3.2661 calculate D2E/DX2 analytically ! ! D91 D(5,18,19,20) -119.4875 calculate D2E/DX2 analytically ! ! D92 D(5,18,19,21) 113.8489 calculate D2E/DX2 analytically ! ! D93 D(17,19,21,12) 26.1599 calculate D2E/DX2 analytically ! ! D94 D(17,19,21,15) 89.652 calculate D2E/DX2 analytically ! ! D95 D(18,19,21,12) -89.6276 calculate D2E/DX2 analytically ! ! D96 D(18,19,21,15) -26.1355 calculate D2E/DX2 analytically ! ! D97 D(20,19,21,12) 148.2684 calculate D2E/DX2 analytically ! ! D98 D(20,19,21,15) -148.2395 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023784 -0.701913 -0.703133 2 6 0 -1.095085 -1.354821 0.100006 3 6 0 -1.093202 1.354823 0.102112 4 6 0 -2.022966 0.704394 -0.701985 5 6 0 0.628059 -0.699440 -0.997066 6 1 0 0.367341 -1.414917 -1.753571 7 6 0 0.628358 0.701438 -0.995537 8 1 0 0.368610 1.418261 -1.751198 9 1 0 -0.933478 2.428741 0.010362 10 1 0 -0.936171 -2.428635 0.006097 11 6 0 -0.702786 0.769127 1.435152 12 1 0 0.288673 1.158318 1.742580 13 1 0 -1.421533 1.140518 2.195317 14 6 0 -0.703393 -0.771837 1.433790 15 1 0 0.287982 -1.162346 1.739856 16 1 0 -1.421893 -1.144023 2.193801 17 8 0 1.697715 1.164879 -0.197611 18 8 0 1.696786 -1.165185 -0.199861 19 6 0 2.361280 -0.000925 0.359076 20 1 0 3.403213 -0.001016 0.012088 21 1 0 2.218386 -0.001945 1.447299 22 1 0 -2.617302 1.250470 -1.427606 23 1 0 -2.618723 -1.246056 -1.429740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390612 0.000000 3 C 2.396782 2.709645 0.000000 4 C 1.406308 2.396773 1.390716 0.000000 5 C 2.668084 2.145301 2.896710 3.014259 0.000000 6 H 2.707263 2.361789 3.639808 3.363165 1.073397 7 C 3.014756 2.898046 2.143715 2.667527 1.400879 8 H 3.364094 3.641338 2.361287 2.707414 2.262893 9 H 3.390993 3.788073 1.089601 2.160508 3.638520 10 H 2.160435 1.089564 3.787932 3.390925 2.538359 11 C 2.912260 2.539226 1.507468 2.512851 3.137439 12 H 3.845703 3.305859 2.153910 3.394940 3.327478 13 H 3.486871 3.274693 2.129609 2.991034 4.216347 14 C 2.512919 1.507406 2.539291 2.912399 2.772556 15 H 3.394769 2.153841 3.305452 3.845489 2.796547 16 H 2.991648 2.129605 3.275276 3.487623 3.818585 17 O 4.194046 3.773221 2.813384 3.782844 2.293246 18 O 3.782928 2.814325 3.771692 4.193329 1.412314 19 C 4.566011 3.721103 3.719883 4.565626 2.308917 20 H 5.518613 4.698426 4.697249 5.518235 3.034414 21 H 4.807319 3.824207 3.823214 4.807016 2.998426 22 H 2.165392 3.382053 2.161899 1.085339 3.810496 23 H 1.085358 2.161811 3.382064 2.165366 3.320781 6 7 8 9 10 6 H 0.000000 7 C 2.263118 0.000000 8 H 2.833179 1.073465 0.000000 9 H 4.424624 2.536679 2.412384 0.000000 10 H 2.413131 3.639832 4.425963 4.857379 0.000000 11 C 4.010383 2.772143 3.423754 2.199446 3.510320 12 H 4.341751 2.796678 3.504347 2.471479 4.169154 13 H 5.032299 3.817904 4.342434 2.582972 4.215105 14 C 3.423345 3.137791 4.011218 3.510383 2.199425 15 H 3.503444 3.327450 4.342061 4.168815 2.471428 16 H 4.342406 4.216768 5.033311 4.215519 2.583061 17 O 3.293365 1.412440 2.060183 2.926393 4.460067 18 O 2.060050 2.293234 3.293158 4.458563 2.927659 19 C 3.230858 2.308963 3.230802 4.108565 4.109933 20 H 3.785920 3.034563 3.785808 4.970977 4.972286 21 H 3.958336 2.998397 3.958414 4.231698 4.232862 22 H 4.014802 3.320004 3.008078 2.508254 4.291564 23 H 3.008315 3.811142 4.015729 4.291629 2.508207 11 12 13 14 15 11 C 0.000000 12 H 1.108590 0.000000 13 H 1.110126 1.769207 0.000000 14 C 1.540965 2.192041 2.180080 0.000000 15 H 2.192043 2.320666 2.903975 1.108602 0.000000 16 H 2.180093 2.903517 2.284542 1.110127 1.769202 17 O 2.930007 2.397871 3.931464 3.489650 3.340225 18 O 3.488951 3.339839 4.558186 2.929914 2.397340 19 C 3.337577 2.748386 4.357103 3.337894 2.748457 20 H 4.413327 3.746868 5.417358 4.413572 3.746803 21 H 3.021249 2.270945 3.887642 3.021541 2.271251 22 H 3.477419 4.301542 3.816743 3.992538 4.929013 23 H 3.992416 4.929258 4.502226 3.477525 4.301428 16 17 18 19 20 16 H 0.000000 17 O 4.558710 0.000000 18 O 3.931440 2.330065 0.000000 19 C 4.357211 1.452349 1.452399 0.000000 20 H 5.417378 2.076538 2.076561 1.098192 0.000000 21 H 3.887575 2.082860 2.082866 1.097565 1.861087 22 H 4.503020 4.487715 5.094517 5.435485 6.315500 23 H 3.817442 5.095330 4.488069 5.436050 6.316067 21 22 23 21 H 0.000000 22 H 5.763463 0.000000 23 H 5.763921 2.496527 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023784 -0.701913 -0.703133 2 6 0 -1.095085 -1.354821 0.100006 3 6 0 -1.093202 1.354823 0.102112 4 6 0 -2.022966 0.704394 -0.701985 5 6 0 0.628059 -0.699440 -0.997066 6 1 0 0.367341 -1.414917 -1.753571 7 6 0 0.628358 0.701438 -0.995537 8 1 0 0.368610 1.418261 -1.751198 9 1 0 -0.933478 2.428741 0.010362 10 1 0 -0.936171 -2.428635 0.006097 11 6 0 -0.702786 0.769127 1.435152 12 1 0 0.288673 1.158318 1.742580 13 1 0 -1.421533 1.140518 2.195317 14 6 0 -0.703393 -0.771837 1.433790 15 1 0 0.287982 -1.162346 1.739856 16 1 0 -1.421893 -1.144023 2.193801 17 8 0 1.697715 1.164879 -0.197611 18 8 0 1.696786 -1.165185 -0.199861 19 6 0 2.361280 -0.000925 0.359076 20 1 0 3.403213 -0.001016 0.012088 21 1 0 2.218386 -0.001945 1.447299 22 1 0 -2.617302 1.250470 -1.427606 23 1 0 -2.618723 -1.246056 -1.429740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999743 1.0978494 1.0232354 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.824397474894 -1.326423333896 -1.328728781949 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.824397474894 -1.326423333896 -1.328728781949 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.824397474894 -1.326423333896 -1.328728781949 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.824397474894 -1.326423333896 -1.328728781949 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.069410691822 -2.560240625109 0.188983974691 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.069410691822 -2.560240625109 0.188983974691 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.069410691822 -2.560240625109 0.188983974691 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.069410691822 -2.560240625109 0.188983974691 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.065852392241 2.560244452546 0.192963737927 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.065852392241 2.560244452546 0.192963737927 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.065852392241 2.560244452546 0.192963737927 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.065852392241 2.560244452546 0.192963737927 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.822851707321 1.331111754880 -1.326559376348 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.822851707321 1.331111754880 -1.326559376348 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.822851707321 1.331111754880 -1.326559376348 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.822851707321 1.331111754880 -1.326559376348 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.186859542466 -1.321749987610 -1.884181653366 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.186859542466 -1.321749987610 -1.884181653366 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.186859542466 -1.321749987610 -1.884181653366 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.186859542466 -1.321749987610 -1.884181653366 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.694173939003 -2.673805577254 -3.313768921525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.694173939003 -2.673805577254 -3.313768921525 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 1.187424542286 1.325525777981 -1.881292262109 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 1.187424542286 1.325525777981 -1.881292262109 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 1.187424542286 1.325525777981 -1.881292262109 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 1.187424542286 1.325525777981 -1.881292262109 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.696571944243 2.680124928488 -3.309284601412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.696571944243 2.680124928488 -3.309284601412 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.764017797082 4.589655364948 0.019581365234 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.764017797082 4.589655364948 0.019581365234 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.769106731452 -4.589454999558 0.011521683278 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.769106731452 -4.589454999558 0.011521683278 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.328073062515 1.453439423304 2.712044262109 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.328073062515 1.453439423304 2.712044262109 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.328073062515 1.453439423304 2.712044262109 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.328073062515 1.453439423304 2.712044262109 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 0.545512911609 2.188903846713 3.292998987689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 0.545512911609 2.188903846713 3.292998987689 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -2.686308058849 2.155266687006 4.148547927914 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -2.686308058849 2.155266687006 4.148547927914 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.329220095154 -1.458560517344 2.709470455116 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -1.329220095154 -1.458560517344 2.709470455116 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -1.329220095154 -1.458560517344 2.709470455116 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.329220095154 -1.458560517344 2.709470455116 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.544207157722 -2.196515559748 3.287851373703 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.544207157722 -2.196515559748 3.287851373703 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -2.686988314116 -2.161890142350 4.145683103096 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -2.686988314116 -2.161890142350 4.145683103096 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.208216401210 2.201302368330 -0.373430647800 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 3.208216401210 2.201302368330 -0.373430647800 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 3.208216401210 2.201302368330 -0.373430647800 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.208216401210 2.201302368330 -0.373430647800 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 3.206460892694 -2.201880463785 -0.377682531599 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 54 SP 3 bf 153 - 156 3.206460892694 -2.201880463785 -0.377682531599 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 55 SP 1 bf 157 - 160 3.206460892694 -2.201880463785 -0.377682531599 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 3.206460892694 -2.201880463785 -0.377682531599 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 4.462172546124 -0.001747902890 0.678555323937 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 4.462172546124 -0.001747902890 0.678555323937 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 4.462172546124 -0.001747902890 0.678555323937 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 4.462172546124 -0.001747902890 0.678555323937 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 6.431140564942 -0.001919846924 0.022843032540 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 6.431140564942 -0.001919846924 0.022843032540 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 4.192142020112 -0.003675426432 2.734998765445 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 4.192142020112 -0.003675426432 2.734998765445 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.945983989265 2.363045830618 -2.697784342619 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.945983989265 2.363045830618 -2.697784342619 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.948669239676 -2.354704593039 -2.701817018186 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.948669239676 -2.354704593039 -2.701817018186 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4948667524 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481852292 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.23D-07 7.97D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.12D-10 3.58D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.41D-13 7.83D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.43D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17045 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76055 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40648 -0.39956 Alpha occ. eigenvalues -- -0.38838 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18387 Alpha virt. eigenvalues -- 0.00072 0.01776 0.08054 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17584 0.19158 0.19228 Alpha virt. eigenvalues -- 0.20307 0.22877 0.23538 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31386 0.32789 0.35849 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47593 0.49325 0.51333 0.52267 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60549 0.61900 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72263 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83405 Alpha virt. eigenvalues -- 0.85085 0.85169 0.85699 0.88177 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91401 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01483 1.02674 Alpha virt. eigenvalues -- 1.03802 1.09771 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18869 1.22328 1.23682 1.28179 1.29236 Alpha virt. eigenvalues -- 1.37841 1.37961 1.42830 1.44446 1.45101 Alpha virt. eigenvalues -- 1.48262 1.50280 1.51874 1.53107 1.62210 Alpha virt. eigenvalues -- 1.64705 1.66559 1.71388 1.73663 1.77196 Alpha virt. eigenvalues -- 1.77558 1.79564 1.85594 1.86280 1.89940 Alpha virt. eigenvalues -- 1.91559 1.93143 1.96922 1.98778 1.99394 Alpha virt. eigenvalues -- 2.00536 2.02754 2.03242 2.05749 2.10422 Alpha virt. eigenvalues -- 2.12863 2.15873 2.16380 2.21803 2.24014 Alpha virt. eigenvalues -- 2.25826 2.27019 2.30436 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38543 2.40986 2.41150 2.44510 2.45768 Alpha virt. eigenvalues -- 2.48412 2.52544 2.54761 2.59563 2.62922 Alpha virt. eigenvalues -- 2.67333 2.69127 2.69856 2.70413 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83400 2.84921 2.85995 2.94541 Alpha virt. eigenvalues -- 3.11853 3.14241 4.01456 4.14541 4.14963 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37382 4.41239 4.46801 Alpha virt. eigenvalues -- 4.51207 4.67790 4.94103 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17045 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00005 2 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 3 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 5 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 6 3S -0.00138 0.00037 0.00029 0.00049 -0.00133 7 3PX -0.00056 0.00020 0.00030 0.00006 -0.00070 8 3PY -0.00006 0.00023 0.00026 -0.00011 -0.00045 9 3PZ -0.00034 0.00017 0.00022 -0.00006 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 12 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 13 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00001 14 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 17 2S -0.00015 0.00003 0.00018 -0.00044 -0.00110 18 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 19 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 20 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 21 3S 0.00134 -0.00043 -0.00117 0.00176 0.00518 22 3PX -0.00023 -0.00011 -0.00025 0.00100 0.00112 23 3PY 0.00061 -0.00021 -0.00082 0.00041 0.00185 24 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 25 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00029 27 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 28 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 29 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00007 0.00021 32 2S 0.00004 -0.00015 0.00018 -0.00049 0.00108 33 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 34 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 35 2PZ 0.00000 0.00002 0.00002 -0.00006 0.00017 36 3S -0.00058 0.00128 -0.00118 0.00199 -0.00511 37 3PX -0.00008 -0.00025 -0.00025 0.00105 -0.00108 38 3PY 0.00028 -0.00058 0.00082 -0.00049 0.00183 39 3PZ -0.00015 -0.00032 -0.00040 -0.00010 0.00005 40 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00020 0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 43 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 44 4XZ -0.00001 0.00001 -0.00004 -0.00010 0.00014 45 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 47 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 48 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 49 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 50 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 51 3S 0.00053 -0.00133 0.00030 0.00044 0.00134 52 3PX 0.00027 -0.00053 0.00030 0.00003 0.00070 53 3PY -0.00024 0.00003 -0.00026 0.00013 -0.00044 54 3PZ 0.00021 -0.00032 0.00022 -0.00009 0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 56 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 57 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00000 59 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 60 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 61 5 C 1S 0.00001 0.00000 -0.00014 0.68753 0.71670 62 2S 0.00025 0.00009 -0.00042 0.03396 0.03663 63 2PX 0.00025 -0.00003 0.00001 0.00032 0.00028 64 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 65 2PZ 0.00019 -0.00001 0.00001 0.00057 0.00073 66 3S -0.00216 0.00003 0.00097 -0.00749 -0.02217 67 3PX -0.00100 0.00032 0.00065 0.00012 -0.00052 68 3PY 0.00071 0.00005 0.00051 0.00078 -0.00570 69 3PZ -0.00085 0.00031 0.00076 -0.00103 -0.00437 70 4XX 0.00014 -0.00002 0.00006 -0.00623 -0.00620 71 4YY 0.00010 -0.00009 -0.00004 -0.00626 -0.00585 72 4ZZ 0.00007 -0.00002 -0.00005 -0.00619 -0.00609 73 4XY -0.00009 -0.00002 0.00004 -0.00008 0.00005 74 4XZ 0.00009 -0.00001 0.00016 0.00016 0.00012 75 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00003 76 6 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 77 2S 0.00007 0.00009 0.00033 0.00145 0.00020 78 7 C 1S 0.00000 0.00001 -0.00014 0.71633 -0.68792 79 2S 0.00006 0.00026 -0.00042 0.03543 -0.03521 80 2PX -0.00006 0.00025 0.00001 0.00033 -0.00026 81 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 82 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00070 83 3S 0.00029 -0.00214 0.00098 -0.00841 0.02185 84 3PX 0.00044 -0.00096 0.00065 0.00010 0.00052 85 3PY 0.00003 -0.00071 -0.00051 -0.00054 -0.00574 86 3PZ 0.00041 -0.00081 0.00076 -0.00122 0.00431 87 4XX -0.00004 0.00014 0.00006 -0.00648 0.00593 88 4YY -0.00010 0.00009 -0.00004 -0.00650 0.00558 89 4ZZ -0.00003 0.00006 -0.00005 -0.00643 0.00583 90 4XY 0.00001 0.00009 -0.00004 0.00008 0.00006 91 4XZ -0.00003 0.00009 0.00016 0.00016 -0.00012 92 4YZ 0.00002 0.00008 0.00000 -0.00012 0.00002 93 8 H 1S 0.00004 0.00012 0.00006 -0.00023 0.00015 94 2S 0.00009 0.00008 0.00033 0.00146 -0.00014 95 9 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 96 2S -0.00005 0.00012 -0.00028 -0.00006 -0.00003 97 10 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 98 2S 0.00012 -0.00004 -0.00027 -0.00007 0.00002 99 11 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 100 2S -0.00009 0.00002 -0.00010 -0.00016 0.00035 101 2PX -0.00003 0.00004 -0.00009 -0.00014 0.00013 102 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 103 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 104 3S 0.00073 -0.00017 0.00078 -0.00015 -0.00024 105 3PX 0.00011 0.00005 0.00010 0.00065 -0.00158 106 3PY -0.00019 0.00034 -0.00001 -0.00022 0.00097 107 3PZ -0.00036 0.00048 -0.00057 -0.00027 0.00039 108 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 109 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 110 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 111 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 112 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 113 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00005 114 12 H 1S -0.00006 0.00010 -0.00008 -0.00004 0.00016 115 2S 0.00001 -0.00047 0.00006 -0.00041 0.00042 116 13 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 117 2S 0.00011 -0.00016 0.00018 0.00054 -0.00086 118 14 C 1S 0.00001 -0.00002 -0.00004 -0.00010 -0.00015 119 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 120 2PX 0.00004 -0.00003 -0.00009 -0.00013 -0.00014 121 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 122 2PZ -0.00006 0.00000 0.00002 0.00020 0.00030 123 3S -0.00026 0.00070 0.00077 -0.00016 0.00023 124 3PX 0.00003 0.00012 0.00010 0.00058 0.00160 125 3PY -0.00036 0.00015 0.00001 0.00018 0.00098 126 3PZ 0.00052 -0.00030 -0.00057 -0.00026 -0.00040 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-0.00017 -0.00021 0.00037 147 4YY 0.00047 -0.00828 -0.00050 -0.00007 0.00044 148 4ZZ 0.00053 -0.00819 -0.00007 -0.00016 0.00042 149 4XY -0.00001 0.00001 0.00018 -0.00007 0.00013 150 4XZ -0.00002 -0.00005 -0.00018 -0.00029 0.00033 151 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 152 18 O 1S 0.99090 0.05991 -0.00008 -0.00005 -0.00016 153 2S 0.02566 0.00162 -0.00007 -0.00001 -0.00050 154 2PX -0.00020 -0.00001 -0.00008 0.00008 0.00004 155 2PY 0.00086 0.00004 0.00000 0.00003 -0.00003 156 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 157 3S 0.01305 0.00061 0.00167 0.00060 0.00467 158 3PX -0.00040 0.00008 0.00058 -0.00048 -0.00093 159 3PY 0.00036 0.00011 -0.00011 -0.00054 0.00055 160 3PZ -0.00014 0.00000 0.00044 -0.00018 -0.00018 161 4XX -0.00820 -0.00047 -0.00017 -0.00019 -0.00038 162 4YY -0.00828 -0.00053 -0.00050 -0.00006 -0.00044 163 4ZZ -0.00820 -0.00046 -0.00007 -0.00014 -0.00043 164 4XY -0.00002 0.00001 -0.00018 0.00006 0.00013 165 4XZ -0.00004 -0.00002 -0.00018 -0.00028 -0.00035 166 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4XZ 0.00382 166 4YZ 0.00629 167 19 C 1S 1.99201 168 2S 0.71310 169 2PX 0.70869 170 2PY 0.51736 171 2PZ 0.73272 172 3S 0.47412 173 3PX 0.23614 174 3PY 0.10667 175 3PZ 0.25031 176 4XX 0.01193 177 4YY 0.00118 178 4ZZ 0.01379 179 4XY 0.01803 180 4XZ 0.00776 181 4YZ 0.01627 182 20 H 1S 0.53862 183 2S 0.30640 184 21 H 1S 0.53904 185 2S 0.31146 186 22 H 1S 0.53332 187 2S 0.35121 188 23 H 1S 0.53332 189 2S 0.35120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926382 0.511516 -0.044453 0.551170 -0.034355 -0.006346 2 C 0.511516 5.029606 -0.023859 -0.044518 0.159023 -0.031278 3 C -0.044453 -0.023859 5.029836 0.511240 -0.011955 0.001795 4 C 0.551170 -0.044518 0.511240 4.927008 -0.033059 0.002527 5 C -0.034355 0.159023 -0.011955 -0.033059 4.956472 0.382440 6 H -0.006346 -0.031278 0.001795 0.002527 0.382440 0.551189 7 C -0.032956 -0.011945 0.159226 -0.034569 0.452979 -0.039910 8 H 0.002513 0.001796 -0.031372 -0.006346 -0.039909 -0.001043 9 H 0.007152 0.000207 0.363137 -0.041423 0.001875 -0.000049 10 H -0.041437 0.363146 0.000205 0.007152 -0.014249 -0.001363 11 C -0.030724 -0.035373 0.375258 -0.021539 -0.018660 0.000293 12 H 0.000942 0.001756 -0.034010 0.003920 0.001400 -0.000069 13 H 0.002116 0.002044 -0.038335 -0.006115 0.000377 0.000006 14 C -0.021574 0.375336 -0.035357 -0.030721 -0.009616 0.001362 15 H 0.003915 -0.034005 0.001749 0.000944 -0.012472 0.000687 16 H -0.006106 -0.038355 0.002054 0.002110 0.002672 -0.000098 17 O 0.000991 -0.000628 -0.021093 0.001076 -0.032231 0.002415 18 O 0.001068 -0.021067 -0.000634 0.000995 0.209186 -0.037949 19 C -0.000148 0.000316 0.000314 -0.000148 -0.052125 0.005573 20 H 0.000013 -0.000132 -0.000132 0.000013 0.003050 0.000111 21 H -0.000069 0.000907 0.000910 -0.000070 0.005204 -0.000368 22 H -0.050665 0.006255 -0.053716 0.368712 -0.000002 0.000003 23 H 0.368699 -0.053716 0.006256 -0.050687 0.001183 0.000551 7 8 9 10 11 12 1 C -0.032956 0.002513 0.007152 -0.041437 -0.030724 0.000942 2 C -0.011945 0.001796 0.000207 0.363146 -0.035373 0.001756 3 C 0.159226 -0.031372 0.363137 0.000205 0.375258 -0.034010 4 C -0.034569 -0.006346 -0.041423 0.007152 -0.021539 0.003920 5 C 0.452979 -0.039909 0.001875 -0.014249 -0.018660 0.001400 6 H -0.039910 -0.001043 -0.000049 -0.001363 0.000293 -0.000069 7 C 4.956564 0.382448 -0.014301 0.001864 -0.009689 -0.012439 8 H 0.382448 0.551323 -0.001378 -0.000048 0.001374 0.000686 9 H -0.014301 -0.001378 0.610288 -0.000004 -0.049997 -0.000701 10 H 0.001864 -0.000048 -0.000004 0.610281 0.005445 -0.000175 11 C -0.009689 0.001374 -0.049997 0.005445 5.061553 0.352030 12 H -0.012439 0.000686 -0.000701 -0.000175 0.352030 0.608704 13 H 0.002676 -0.000098 -0.000813 -0.000125 0.372513 -0.040765 14 C -0.018605 0.000291 0.005444 -0.050008 0.339176 -0.030488 15 H 0.001400 -0.000069 -0.000175 -0.000703 -0.030477 -0.014025 16 H 0.000376 0.000006 -0.000125 -0.000809 -0.032927 0.004662 17 O 0.209126 -0.037956 0.001401 -0.000023 -0.007164 0.016347 18 O -0.032257 0.002415 -0.000023 0.001398 0.001093 -0.000047 19 C -0.052125 0.005570 -0.000094 -0.000093 -0.000416 -0.000780 20 H 0.003057 0.000111 0.000001 0.000001 0.000098 0.000316 21 H 0.005191 -0.000368 0.000011 0.000011 0.000552 -0.001632 22 H 0.001181 0.000555 -0.007466 -0.000137 0.005456 -0.000192 23 H -0.000001 0.000003 -0.000136 -0.007466 -0.000188 0.000016 13 14 15 16 17 18 1 C 0.002116 -0.021574 0.003915 -0.006106 0.000991 0.001068 2 C 0.002044 0.375336 -0.034005 -0.038355 -0.000628 -0.021067 3 C -0.038335 -0.035357 0.001749 0.002054 -0.021093 -0.000634 4 C -0.006115 -0.030721 0.000944 0.002110 0.001076 0.000995 5 C 0.000377 -0.009616 -0.012472 0.002672 -0.032231 0.209186 6 H 0.000006 0.001362 0.000687 -0.000098 0.002415 -0.037949 7 C 0.002676 -0.018605 0.001400 0.000376 0.209126 -0.032257 8 H -0.000098 0.000291 -0.000069 0.000006 -0.037956 0.002415 9 H -0.000813 0.005444 -0.000175 -0.000125 0.001401 -0.000023 10 H -0.000125 -0.050008 -0.000703 -0.000809 -0.000023 0.001398 11 C 0.372513 0.339176 -0.030477 -0.032927 -0.007164 0.001093 12 H -0.040765 -0.030488 -0.014025 0.004662 0.016347 -0.000047 13 H 0.604301 -0.032912 0.004664 -0.013178 0.000097 -0.000035 14 C -0.032912 5.061470 0.352010 0.372530 0.001082 -0.007182 15 H 0.004664 0.352010 0.608715 -0.040783 -0.000046 0.016375 16 H -0.013178 0.372530 -0.040783 0.604338 -0.000035 0.000097 17 O 0.000097 0.001082 -0.000046 -0.000035 8.238566 -0.040233 18 O -0.000035 -0.007182 0.016375 0.000097 -0.040233 8.238434 19 C -0.000022 -0.000423 -0.000781 -0.000022 0.246451 0.246418 20 H -0.000002 0.000098 0.000316 -0.000002 -0.037529 -0.037522 21 H 0.000046 0.000559 -0.001635 0.000046 -0.047736 -0.047732 22 H -0.000043 -0.000187 0.000016 0.000006 -0.000032 0.000002 23 H 0.000006 0.005456 -0.000192 -0.000043 0.000002 -0.000032 19 20 21 22 23 1 C -0.000148 0.000013 -0.000069 -0.050665 0.368699 2 C 0.000316 -0.000132 0.000907 0.006255 -0.053716 3 C 0.000314 -0.000132 0.000910 -0.053716 0.006256 4 C -0.000148 0.000013 -0.000070 0.368712 -0.050687 5 C -0.052125 0.003050 0.005204 -0.000002 0.001183 6 H 0.005573 0.000111 -0.000368 0.000003 0.000551 7 C -0.052125 0.003057 0.005191 0.001181 -0.000001 8 H 0.005570 0.000111 -0.000368 0.000555 0.000003 9 H -0.000094 0.000001 0.000011 -0.007466 -0.000136 10 H -0.000093 0.000001 0.000011 -0.000137 -0.007466 11 C -0.000416 0.000098 0.000552 0.005456 -0.000188 12 H -0.000780 0.000316 -0.001632 -0.000192 0.000016 13 H -0.000022 -0.000002 0.000046 -0.000043 0.000006 14 C -0.000423 0.000098 0.000559 -0.000187 0.005456 15 H -0.000781 0.000316 -0.001635 0.000016 -0.000192 16 H -0.000022 -0.000002 0.000046 0.000006 -0.000043 17 O 0.246451 -0.037529 -0.047736 -0.000032 0.000002 18 O 0.246418 -0.037522 -0.047732 0.000002 -0.000032 19 C 4.680552 0.364827 0.357230 0.000000 0.000000 20 H 0.364827 0.610375 -0.062046 0.000000 0.000000 21 H 0.357230 -0.062046 0.641492 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.622238 -0.007451 23 H 0.000000 0.000000 0.000000 -0.007451 0.622258 Mulliken charges: 1 1 C -0.107645 2 C -0.157033 3 C -0.157061 4 C -0.107673 5 C 0.082775 6 H 0.169521 7 C 0.082708 8 H 0.169496 9 H 0.127169 10 H 0.127137 11 C -0.277685 12 H 0.144546 13 H 0.143595 14 C -0.277738 15 H 0.144571 16 H 0.143585 17 O -0.492850 18 O -0.492767 19 C 0.199926 20 H 0.154979 21 H 0.149497 22 H 0.115467 23 H 0.115482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007836 2 C -0.029896 3 C -0.029893 4 C 0.007794 5 C 0.252296 7 C 0.252204 11 C 0.010456 14 C 0.010417 17 O -0.492850 18 O -0.492767 19 C 0.504402 APT charges: 1 1 C -0.484187 2 C -0.592892 3 C -0.593037 4 C -0.484467 5 C -0.365256 6 H 0.517958 7 C -0.365182 8 H 0.518026 9 H 0.460218 10 H 0.460270 11 C -0.861184 12 H 0.334959 13 H 0.546137 14 C -0.861220 15 H 0.334878 16 H 0.546179 17 O -0.345560 18 O -0.345421 19 C -0.539861 20 H 0.630580 21 H 0.319959 22 H 0.584524 23 H 0.584579 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100393 2 C -0.132622 3 C -0.132819 4 C 0.100057 5 C 0.152702 7 C 0.152844 11 C 0.019912 14 C 0.019837 17 O -0.345560 18 O -0.345421 19 C 0.410678 Electronic spatial extent (au): = 1390.8161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3103 Y= -0.0003 Z= -0.2097 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8587 YY= -66.1585 ZZ= -61.7277 XY= -0.0025 XZ= 2.6009 YZ= -0.0050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2771 YY= -1.5769 ZZ= 2.8539 XY= -0.0025 XZ= 2.6009 YZ= -0.0050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8786 YYY= 0.0155 ZZZ= -2.9501 XYY= -5.2695 XXY= -0.0215 XXZ= 1.4966 XZZ= 3.9420 YZZ= -0.0069 YYZ= -5.0901 XYZ= -0.0117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5466 YYYY= -454.7204 ZZZZ= -407.1676 XXXY= -0.0406 XXXZ= 19.5270 YYYX= 0.0081 YYYZ= -0.0083 ZZZX= -0.3719 ZZZY= 0.0271 XXYY= -253.5388 XXZZ= -216.4253 YYZZ= -137.9538 XXYZ= -0.0211 YYXZ= 3.5024 ZZXY= 0.0071 N-N= 6.604948667524D+02 E-N=-2.486043752879D+03 KE= 4.958094432231D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170445 29.026887 2 O -19.170415 29.026911 3 O -10.293254 15.889667 4 O -10.241240 15.882516 5 O -10.240713 15.893942 6 O -10.188208 15.890339 7 O -10.188169 15.886147 8 O -10.180508 15.882655 9 O -10.180311 15.889292 10 O -10.166789 15.876201 11 O -10.166275 15.886093 12 O -1.088068 2.283558 13 O -0.999382 2.767629 14 O -0.835081 1.394715 15 O -0.760555 1.677497 16 O -0.734137 1.497510 17 O -0.732310 1.513678 18 O -0.641311 1.900748 19 O -0.612376 1.610782 20 O -0.599427 1.542471 21 O -0.587122 1.401545 22 O -0.527541 1.247144 23 O -0.511451 1.103895 24 O -0.493560 1.049532 25 O -0.470946 1.359518 26 O -0.443152 1.028126 27 O -0.442931 1.608273 28 O -0.434990 1.690058 29 O -0.406476 1.392590 30 O -0.399561 1.219068 31 O -0.388383 1.811746 32 O -0.385878 1.223374 33 O -0.372182 1.422755 34 O -0.355789 1.385034 35 O -0.347156 2.473996 36 O -0.324461 1.482232 37 O -0.317520 1.405674 38 O -0.313650 1.774056 39 O -0.279437 1.502760 40 O -0.202594 1.352097 41 O -0.183870 1.752010 42 V 0.000719 1.510722 43 V 0.017761 1.637727 44 V 0.080536 0.954784 45 V 0.107049 1.041124 46 V 0.113917 1.991201 47 V 0.120990 0.961777 48 V 0.125971 1.514332 49 V 0.132782 1.334309 50 V 0.144507 1.273814 51 V 0.146388 1.254262 52 V 0.164472 1.925353 53 V 0.168395 1.646445 54 V 0.175840 1.299126 55 V 0.191583 1.262949 56 V 0.192284 1.997666 57 V 0.203073 1.233099 58 V 0.228772 1.228852 59 V 0.235375 1.167294 60 V 0.242941 1.427190 61 V 0.252968 1.464693 62 V 0.309578 1.689256 63 V 0.313856 1.508062 64 V 0.327891 1.919120 65 V 0.358489 2.545471 66 V 0.437483 1.981456 67 V 0.471551 1.808772 68 V 0.475928 1.813618 69 V 0.493248 1.677321 70 V 0.513326 2.067339 71 V 0.522675 1.954645 72 V 0.542354 2.475973 73 V 0.544419 1.920896 74 V 0.552826 1.951916 75 V 0.561826 2.276962 76 V 0.574674 2.142236 77 V 0.605491 2.269785 78 V 0.619001 1.980598 79 V 0.636775 1.989859 80 V 0.646221 2.490599 81 V 0.677821 2.473538 82 V 0.688272 2.500637 83 V 0.708614 2.479210 84 V 0.722634 2.480954 85 V 0.745056 2.569213 86 V 0.771355 2.526492 87 V 0.778568 2.228618 88 V 0.801056 2.668580 89 V 0.807657 2.458897 90 V 0.816152 2.575326 91 V 0.834049 2.514369 92 V 0.850852 2.702891 93 V 0.851692 2.262070 94 V 0.856993 2.778660 95 V 0.881765 2.805970 96 V 0.882709 2.626989 97 V 0.888646 2.727731 98 V 0.893911 2.460825 99 V 0.896012 2.577708 100 V 0.914005 2.683334 101 V 0.924716 2.583959 102 V 0.941923 2.582434 103 V 0.952611 2.695592 104 V 1.007918 2.239775 105 V 1.014833 2.432121 106 V 1.026740 2.835759 107 V 1.038024 2.336627 108 V 1.097711 3.175674 109 V 1.098683 2.941848 110 V 1.129617 2.461315 111 V 1.187422 2.703242 112 V 1.188686 3.035513 113 V 1.223280 2.411682 114 V 1.236821 2.496470 115 V 1.281787 2.619741 116 V 1.292361 2.575543 117 V 1.378410 2.658585 118 V 1.379612 2.833311 119 V 1.428298 2.612279 120 V 1.444461 2.590153 121 V 1.451012 2.632992 122 V 1.482617 2.611960 123 V 1.502803 2.854179 124 V 1.518742 2.815238 125 V 1.531070 2.760519 126 V 1.622099 2.793444 127 V 1.647055 2.764975 128 V 1.665588 2.877695 129 V 1.713876 2.911191 130 V 1.736632 2.905652 131 V 1.771962 2.929481 132 V 1.775577 3.074898 133 V 1.795636 3.099248 134 V 1.855938 3.224028 135 V 1.862800 3.107703 136 V 1.899397 3.317391 137 V 1.915594 3.229658 138 V 1.931428 3.860238 139 V 1.969220 3.391389 140 V 1.987784 3.402578 141 V 1.993935 3.617309 142 V 2.005356 3.415491 143 V 2.027545 3.666019 144 V 2.032420 3.533244 145 V 2.057489 3.452296 146 V 2.104225 3.471013 147 V 2.128634 3.540902 148 V 2.158729 3.709450 149 V 2.163805 3.696002 150 V 2.218031 3.479219 151 V 2.240138 3.497965 152 V 2.258258 3.596285 153 V 2.270190 3.522978 154 V 2.304361 3.965325 155 V 2.314271 3.629637 156 V 2.320756 3.612400 157 V 2.385434 3.744588 158 V 2.409856 3.826024 159 V 2.411504 3.714489 160 V 2.445099 3.898464 161 V 2.457678 3.856336 162 V 2.484122 3.901051 163 V 2.525439 3.951474 164 V 2.547610 4.030014 165 V 2.595629 4.300140 166 V 2.629218 4.423061 167 V 2.673330 4.227667 168 V 2.691275 4.250918 169 V 2.698561 4.367696 170 V 2.704127 4.335403 171 V 2.737015 4.261359 172 V 2.756539 4.301581 173 V 2.834003 4.415726 174 V 2.849211 4.641386 175 V 2.859948 4.635450 176 V 2.945409 4.770614 177 V 3.118531 4.888366 178 V 3.142412 4.867281 179 V 4.014556 10.856335 180 V 4.145407 10.684633 181 V 4.149626 10.153498 182 V 4.251760 10.325560 183 V 4.276317 10.302903 184 V 4.373820 10.564883 185 V 4.412386 10.414778 186 V 4.468006 10.422263 187 V 4.512073 10.458703 188 V 4.677902 10.784217 189 V 4.941026 11.865165 Total kinetic energy from orbitals= 4.958094432231D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.516 -0.013 175.147 1.189 0.014 128.431 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018756576 0.018691137 0.000433231 2 6 0.019811142 0.001099607 -0.007019170 3 6 0.019787465 -0.001089205 -0.007043110 4 6 -0.018785768 -0.018635303 0.000433744 5 6 0.001365997 -0.021249618 0.022368075 6 1 0.003588123 0.005369972 -0.009570661 7 6 0.001323420 0.021180059 0.022377500 8 1 0.003603567 -0.005361522 -0.009546576 9 1 -0.004470331 0.000246431 0.000205105 10 1 -0.004461158 -0.000264291 0.000197465 11 6 0.000893731 0.008972525 0.012543214 12 1 -0.008483399 -0.000233831 -0.003087732 13 1 0.004646566 -0.001708009 -0.004551694 14 6 0.000899694 -0.008990776 0.012523549 15 1 -0.008488426 0.000244388 -0.003085395 16 1 0.004644030 0.001713987 -0.004542825 17 8 0.007520757 -0.017452840 -0.001551576 18 8 0.007573808 0.017449486 -0.001510211 19 6 -0.021046934 0.000025498 -0.021556948 20 1 0.000674689 -0.000008593 0.008315793 21 1 0.007452733 -0.000003156 -0.001846496 22 1 0.000351173 0.000824242 -0.002245573 23 1 0.000355697 -0.000820189 -0.002239710 ------------------------------------------------------------------- Cartesian Forces: Max 0.022377500 RMS 0.010075374 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015332521 RMS 0.003645147 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08439 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16924 0.18887 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28274 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33256 0.33973 0.35162 Eigenvalues --- 0.35183 0.36042 0.36145 0.38801 0.38926 Eigenvalues --- 0.40717 0.40996 0.43345 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55229 -0.55182 -0.18646 0.18643 0.13888 D63 R13 D54 D56 D34 1 -0.13875 0.13842 -0.11768 0.11762 -0.11477 RFO step: Lambda0=4.428581547D-03 Lambda=-1.42296216D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03192023 RMS(Int)= 0.00050432 Iteration 2 RMS(Cart)= 0.00052625 RMS(Int)= 0.00021441 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62788 0.01533 0.00000 -0.00354 -0.00379 2.62409 R2 2.65754 -0.01364 0.00000 -0.00164 -0.00216 2.65538 R3 2.05103 0.00172 0.00000 0.00358 0.00358 2.05461 R4 4.05403 0.00079 0.00000 0.17486 0.17503 4.22906 R5 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R6 2.84858 0.00304 0.00000 0.00835 0.00848 2.85706 R7 2.62807 0.01531 0.00000 -0.00363 -0.00387 2.62420 R8 4.05103 0.00080 0.00000 0.17531 0.17548 4.22651 R9 2.05905 -0.00043 0.00000 -0.00088 -0.00088 2.05817 R10 2.84870 0.00304 0.00000 0.00832 0.00844 2.85715 R11 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R12 2.02843 0.00229 0.00000 0.00381 0.00381 2.03223 R13 2.64728 0.00405 0.00000 -0.01760 -0.01705 2.63023 R14 2.66889 -0.00856 0.00000 -0.02606 -0.02626 2.64263 R15 2.02856 0.00227 0.00000 0.00374 0.00374 2.03230 R16 2.66913 -0.00857 0.00000 -0.02614 -0.02634 2.64279 R17 2.09493 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R18 2.09783 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R19 2.91200 0.00338 0.00000 0.02076 0.02069 2.93269 R20 4.29147 0.00203 0.00000 0.05769 0.05775 4.34922 R21 2.09495 -0.00748 0.00000 -0.01618 -0.01603 2.07892 R22 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R23 4.29204 0.00202 0.00000 0.05762 0.05768 4.34973 R24 2.74454 -0.01322 0.00000 -0.03747 -0.03752 2.70703 R25 2.74464 -0.01322 0.00000 -0.03750 -0.03755 2.70709 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07410 -0.00234 0.00000 -0.00114 -0.00141 2.07268 A1 2.05856 -0.00022 0.00000 0.00588 0.00565 2.06421 A2 2.11452 -0.00009 0.00000 -0.00849 -0.00857 2.10595 A3 2.09695 -0.00005 0.00000 -0.00219 -0.00235 2.09460 A4 1.66859 0.00669 0.00000 0.03139 0.03116 1.69975 A5 2.10639 -0.00134 0.00000 -0.01238 -0.01280 2.09359 A6 2.09783 -0.00052 0.00000 0.00058 0.00108 2.09892 A7 1.71111 0.00003 0.00000 0.00499 0.00550 1.71661 A8 1.69675 -0.00309 0.00000 -0.03392 -0.03399 1.66276 A9 2.00371 0.00024 0.00000 0.01006 0.01001 2.01372 A10 1.66925 0.00669 0.00000 0.03128 0.03105 1.70030 A11 2.10630 -0.00135 0.00000 -0.01236 -0.01278 2.09353 A12 2.09754 -0.00051 0.00000 0.00064 0.00114 2.09868 A13 1.71082 0.00005 0.00000 0.00501 0.00551 1.71633 A14 1.69751 -0.00310 0.00000 -0.03405 -0.03411 1.66340 A15 2.00362 0.00024 0.00000 0.01007 0.01002 2.01364 A16 2.05845 -0.00023 0.00000 0.00587 0.00564 2.06409 A17 2.09702 -0.00005 0.00000 -0.00223 -0.00238 2.09464 A18 2.11454 -0.00008 0.00000 -0.00846 -0.00855 2.10599 A19 1.53247 0.00304 0.00000 0.00507 0.00441 1.53688 A20 1.88085 -0.00064 0.00000 -0.00873 -0.00867 1.87218 A21 1.79098 0.00539 0.00000 0.02002 0.01987 1.81085 A22 2.30147 -0.00511 0.00000 -0.03770 -0.03749 2.26398 A23 1.94101 0.00391 0.00000 0.03391 0.03381 1.97482 A24 1.90604 -0.00242 0.00000 -0.00154 -0.00169 1.90434 A25 1.88092 -0.00061 0.00000 -0.00863 -0.00857 1.87235 A26 1.53338 0.00302 0.00000 0.00489 0.00422 1.53760 A27 1.79132 0.00538 0.00000 0.01989 0.01974 1.81106 A28 2.30090 -0.00510 0.00000 -0.03752 -0.03731 2.26359 A29 1.90593 -0.00243 0.00000 -0.00155 -0.00170 1.90423 A30 1.94096 0.00390 0.00000 0.03383 0.03374 1.97470 A31 1.91819 -0.00015 0.00000 0.00341 0.00380 1.92199 A32 1.88374 0.00037 0.00000 -0.00512 -0.00516 1.87858 A33 1.96887 -0.00115 0.00000 -0.00094 -0.00130 1.96757 A34 1.84595 -0.00035 0.00000 -0.00169 -0.00182 1.84413 A35 1.93015 0.00092 0.00000 0.00722 0.00704 1.93718 A36 1.91229 0.00040 0.00000 -0.00330 -0.00302 1.90928 A37 2.14663 -0.00066 0.00000 0.00472 0.00486 2.15149 A38 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A39 1.91816 -0.00015 0.00000 0.00338 0.00377 1.92193 A40 1.88381 0.00038 0.00000 -0.00509 -0.00512 1.87868 A41 1.93014 0.00093 0.00000 0.00726 0.00708 1.93721 A42 1.91231 0.00039 0.00000 -0.00332 -0.00304 1.90927 A43 1.84593 -0.00035 0.00000 -0.00170 -0.00183 1.84410 A44 2.14662 -0.00067 0.00000 0.00471 0.00484 2.15146 A45 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87001 A46 1.87453 0.00011 0.00000 -0.00454 -0.00454 1.87000 A47 1.86180 0.00452 0.00000 0.01073 0.01080 1.87259 A48 1.88856 0.00115 0.00000 0.01769 0.01732 1.90588 A49 1.89790 -0.00031 0.00000 0.00780 0.00756 1.90546 A50 1.88853 0.00114 0.00000 0.01768 0.01732 1.90585 A51 1.89785 -0.00030 0.00000 0.00783 0.00760 1.90544 A52 2.02283 -0.00536 0.00000 -0.05674 -0.05654 1.96629 A53 1.07249 -0.00008 0.00000 -0.00573 -0.00591 1.06658 A54 1.81221 -0.00010 0.00000 -0.00099 -0.00101 1.81120 A55 1.81197 -0.00011 0.00000 -0.00101 -0.00103 1.81094 D1 -1.15973 0.00333 0.00000 0.01113 0.01144 -1.14829 D2 -2.95401 -0.00061 0.00000 -0.01168 -0.01139 -2.96540 D3 0.61562 0.00369 0.00000 -0.00940 -0.00922 0.60640 D4 1.80854 0.00097 0.00000 -0.02041 -0.02027 1.78827 D5 0.01426 -0.00297 0.00000 -0.04323 -0.04310 -0.02884 D6 -2.69929 0.00134 0.00000 -0.04095 -0.04093 -2.74023 D7 0.00023 0.00000 0.00000 -0.00002 -0.00002 0.00021 D8 2.97017 -0.00234 0.00000 -0.03195 -0.03222 2.93795 D9 -2.96985 0.00234 0.00000 0.03186 0.03213 -2.93772 D10 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00002 D11 -1.31403 0.00195 0.00000 0.02337 0.02343 -1.29060 D12 1.01690 -0.00250 0.00000 -0.01748 -0.01723 0.99968 D13 3.02746 -0.00299 0.00000 -0.01348 -0.01354 3.01392 D14 0.81743 0.00211 0.00000 0.01881 0.01893 0.83636 D15 -3.13482 -0.00234 0.00000 -0.02204 -0.02173 3.12663 D16 -1.12427 -0.00284 0.00000 -0.01804 -0.01804 -1.14230 D17 2.84934 0.00168 0.00000 0.02276 0.02297 2.87231 D18 -1.10291 -0.00277 0.00000 -0.01809 -0.01769 -1.12060 D19 0.90765 -0.00326 0.00000 -0.01409 -0.01400 0.89364 D20 -0.58621 -0.00323 0.00000 0.01115 0.01096 -0.57525 D21 -2.74893 -0.00349 0.00000 -0.00016 -0.00017 -2.74910 D22 1.52906 -0.00320 0.00000 0.00288 0.00285 1.53191 D23 1.17326 0.00265 0.00000 0.02746 0.02704 1.20029 D24 -0.98946 0.00239 0.00000 0.01616 0.01590 -0.97356 D25 -2.99465 0.00268 0.00000 0.01920 0.01892 -2.97574 D26 2.95953 0.00120 0.00000 0.01842 0.01827 2.97780 D27 0.79681 0.00093 0.00000 0.00711 0.00713 0.80395 D28 -1.20838 0.00122 0.00000 0.01015 0.01015 -1.19823 D29 1.16035 -0.00335 0.00000 -0.01129 -0.01160 1.14876 D30 -1.80778 -0.00099 0.00000 0.02031 0.02017 -1.78761 D31 2.95469 0.00061 0.00000 0.01147 0.01118 2.96586 D32 -0.01345 0.00297 0.00000 0.04307 0.04294 0.02950 D33 -0.61624 -0.00370 0.00000 0.00944 0.00926 -0.60698 D34 2.69881 -0.00133 0.00000 0.04104 0.04103 2.73984 D35 -1.01693 0.00248 0.00000 0.01739 0.01714 -0.99979 D36 1.31377 -0.00196 0.00000 -0.02333 -0.02340 1.29037 D37 -3.02754 0.00298 0.00000 0.01341 0.01347 -3.01407 D38 3.13480 0.00233 0.00000 0.02195 0.02164 -3.12675 D39 -0.81769 -0.00210 0.00000 -0.01877 -0.01889 -0.83659 D40 1.12418 0.00283 0.00000 0.01798 0.01797 1.14215 D41 1.10287 0.00276 0.00000 0.01801 0.01762 1.12049 D42 -2.84962 -0.00168 0.00000 -0.02271 -0.02292 -2.87254 D43 -0.90775 0.00326 0.00000 0.01404 0.01395 -0.89380 D44 2.75004 0.00349 0.00000 0.00006 0.00007 2.75011 D45 -1.52794 0.00320 0.00000 -0.00297 -0.00293 -1.53088 D46 0.58728 0.00323 0.00000 -0.01122 -0.01104 0.57624 D47 0.98939 -0.00238 0.00000 -0.01607 -0.01581 0.97358 D48 2.99459 -0.00267 0.00000 -0.01910 -0.01882 2.97577 D49 -1.17338 -0.00264 0.00000 -0.02735 -0.02692 -1.20030 D50 -0.79692 -0.00093 0.00000 -0.00698 -0.00701 -0.80393 D51 1.20828 -0.00122 0.00000 -0.01001 -0.01001 1.19827 D52 -2.95969 -0.00120 0.00000 -0.01827 -0.01812 -2.97780 D53 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D54 -1.80713 -0.00098 0.00000 0.02201 0.02170 -1.78543 D55 1.93353 0.00479 0.00000 0.01812 0.01787 1.95140 D56 1.80604 0.00098 0.00000 -0.02185 -0.02154 1.78450 D57 -0.00108 0.00000 0.00000 0.00013 0.00013 -0.00095 D58 -2.54361 0.00576 0.00000 -0.00376 -0.00370 -2.54731 D59 -1.93317 -0.00479 0.00000 -0.01817 -0.01792 -1.95108 D60 2.54290 -0.00577 0.00000 0.00382 0.00376 2.54666 D61 0.00037 0.00000 0.00000 -0.00008 -0.00008 0.00029 D62 -1.95642 -0.00008 0.00000 0.01356 0.01353 -1.94289 D63 2.71121 -0.00651 0.00000 -0.00818 -0.00844 2.70277 D64 0.03581 0.00082 0.00000 0.01271 0.01263 0.04843 D65 1.95603 0.00010 0.00000 -0.01339 -0.01336 1.94267 D66 -0.03640 -0.00082 0.00000 -0.01259 -0.01251 -0.04890 D67 -2.71048 0.00651 0.00000 0.00811 0.00836 -2.70212 D68 -1.72126 0.00040 0.00000 -0.02543 -0.02545 -1.74670 D69 2.53282 0.00023 0.00000 -0.02019 -0.02028 2.51253 D70 0.46388 -0.00052 0.00000 -0.01907 -0.01933 0.44456 D71 -0.00062 0.00000 0.00000 0.00006 0.00006 -0.00056 D72 2.15548 -0.00034 0.00000 0.00926 0.00941 2.16489 D73 -2.09962 0.00001 0.00000 0.00943 0.00948 -2.09013 D74 -2.15678 0.00034 0.00000 -0.00916 -0.00931 -2.16609 D75 -0.00068 0.00000 0.00000 0.00004 0.00004 -0.00064 D76 2.02741 0.00034 0.00000 0.00021 0.00011 2.02752 D77 2.09829 -0.00001 0.00000 -0.00934 -0.00939 2.08891 D78 -2.02879 -0.00035 0.00000 -0.00014 -0.00003 -2.02883 D79 -0.00071 0.00000 0.00000 0.00004 0.00004 -0.00067 D80 -0.50852 0.00079 0.00000 0.02370 0.02383 -0.48469 D81 1.20886 0.00071 0.00000 0.02208 0.02218 1.23104 D82 1.72240 -0.00041 0.00000 0.02534 0.02536 1.74776 D83 -0.46269 0.00052 0.00000 0.01899 0.01925 -0.44345 D84 -2.53163 -0.00023 0.00000 0.02012 0.02021 -2.51141 D85 0.50800 -0.00079 0.00000 -0.02368 -0.02381 0.48419 D86 -1.20978 -0.00071 0.00000 -0.02209 -0.02219 -1.23197 D87 0.05722 0.00152 0.00000 0.02045 0.02049 0.07771 D88 2.08565 0.00575 0.00000 0.05531 0.05563 2.14128 D89 -1.98679 -0.00038 0.00000 0.00155 0.00164 -1.98514 D90 -0.05700 -0.00152 0.00000 -0.02050 -0.02053 -0.07754 D91 -2.08545 -0.00575 0.00000 -0.05536 -0.05568 -2.14113 D92 1.98704 0.00037 0.00000 -0.00162 -0.00171 1.98533 D93 0.45658 0.00257 0.00000 0.01367 0.01382 0.47039 D94 1.56472 0.00245 0.00000 0.00740 0.00735 1.57207 D95 -1.56430 -0.00246 0.00000 -0.00752 -0.00747 -1.57176 D96 -0.45615 -0.00258 0.00000 -0.01378 -0.01393 -0.47008 D97 2.58777 0.00006 0.00000 0.00307 0.00316 2.59093 D98 -2.58727 -0.00006 0.00000 -0.00320 -0.00330 -2.59057 Item Value Threshold Converged? Maximum Force 0.015333 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121725 0.001800 NO RMS Displacement 0.031923 0.001200 NO Predicted change in Energy=-4.925658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072858 -0.701301 -0.678474 2 6 0 -1.136025 -1.360163 0.106684 3 6 0 -1.134288 1.360263 0.108875 4 6 0 -2.072097 0.703864 -0.677284 5 6 0 0.689328 -0.695031 -1.004162 6 1 0 0.418545 -1.381331 -1.786580 7 6 0 0.689594 0.696824 -1.002687 8 1 0 0.419714 1.384576 -1.784189 9 1 0 -0.997892 2.436136 0.008344 10 1 0 -1.000516 -2.435934 0.004024 11 6 0 -0.709633 0.774625 1.436523 12 1 0 0.276136 1.168109 1.725785 13 1 0 -1.412604 1.140253 2.202992 14 6 0 -0.710203 -0.777288 1.435121 15 1 0 0.275458 -1.172052 1.723036 16 1 0 -1.412935 -1.143781 2.201402 17 8 0 1.747111 1.153493 -0.209643 18 8 0 1.746332 -1.153909 -0.211856 19 6 0 2.384090 -0.000940 0.350346 20 1 0 3.445311 -0.001044 0.067011 21 1 0 2.236918 -0.001938 1.437244 22 1 0 -2.656023 1.248659 -1.415069 23 1 0 -2.657375 -1.244182 -1.417217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388607 0.000000 3 C 2.398099 2.720428 0.000000 4 C 1.405165 2.398133 1.388666 0.000000 5 C 2.781328 2.237922 2.964568 3.112752 0.000000 6 H 2.810236 2.449813 3.677006 3.432473 1.075411 7 C 3.113038 2.965600 2.236575 2.780805 1.391855 8 H 3.433133 3.678222 2.449327 2.810290 2.237387 9 H 3.386854 3.800085 1.089134 2.150528 3.698120 10 H 2.150506 1.089121 3.800000 3.386856 2.627310 11 C 2.917183 2.551000 1.511937 2.515849 3.173945 12 H 3.846158 3.317808 2.154209 3.391823 3.330860 13 H 3.482830 3.274612 2.123956 2.986864 4.251144 14 C 2.515928 1.511891 2.551059 2.917331 2.813460 15 H 3.391673 2.154127 3.317457 3.845986 2.799366 16 H 2.987470 2.123993 3.275142 3.483550 3.859602 17 O 4.272263 3.838099 2.906315 3.873914 2.273149 18 O 3.874119 2.907230 3.836913 4.271808 1.398418 19 C 4.627457 3.781279 3.780233 4.627135 2.277865 20 H 5.612157 4.778851 4.777828 5.611833 3.037181 21 H 4.851757 3.871939 3.871070 4.851494 2.972520 22 H 2.164485 3.381136 2.156511 1.087244 3.890778 23 H 1.087253 2.156439 3.381107 2.164470 3.416519 6 7 8 9 10 6 H 0.000000 7 C 2.237561 0.000000 8 H 2.765908 1.075446 0.000000 9 H 4.449843 2.625833 2.515663 0.000000 10 H 2.516383 3.699204 4.450961 4.872073 0.000000 11 C 4.038480 2.813119 3.467052 2.209844 3.527656 12 H 4.342422 2.799575 3.519573 2.486091 4.193260 13 H 5.062428 3.859047 4.394849 2.582205 4.218340 14 C 3.466742 3.174169 4.039100 3.527684 2.209848 15 H 3.518761 3.330732 4.342555 4.192925 2.486063 16 H 4.394855 4.251428 5.063213 4.218717 2.582289 17 O 3.267591 1.398503 2.072337 3.037719 4.525384 18 O 2.072316 2.273174 3.267423 4.524122 3.038974 19 C 3.214856 2.277914 3.214758 4.182596 4.183861 20 H 3.808189 3.037310 3.808034 5.068071 5.069323 21 H 3.949967 2.972498 3.949972 4.295342 4.296444 22 H 4.062983 3.415806 3.100787 2.487087 4.281443 23 H 3.101052 3.891213 4.063682 4.281454 2.487042 11 12 13 14 15 11 C 0.000000 12 H 1.100110 0.000000 13 H 1.102418 1.755091 0.000000 14 C 1.551913 2.200436 2.181732 0.000000 15 H 2.200465 2.340163 2.902872 1.100118 0.000000 16 H 2.181732 2.902414 2.284035 1.102423 1.755079 17 O 2.981442 2.431021 3.975523 3.531509 3.362912 18 O 3.531028 3.362692 4.590593 2.981433 2.430557 19 C 3.369333 2.775244 4.376014 3.369584 2.775268 20 H 4.443060 3.763259 5.428104 4.443262 3.763197 21 H 3.047165 2.301507 3.899997 3.047407 2.301776 22 H 3.484928 4.297559 3.827298 4.001783 4.929618 23 H 4.001638 4.929817 4.510088 3.485011 4.297429 16 17 18 19 20 16 H 0.000000 17 O 4.590915 0.000000 18 O 3.975536 2.307404 0.000000 19 C 4.376059 1.432496 1.432531 0.000000 20 H 5.428078 2.072046 2.072052 1.098394 0.000000 21 H 3.899893 2.070548 2.070566 1.096817 1.826952 22 H 4.510865 4.566147 5.157595 5.484608 6.401921 23 H 3.827938 5.158156 4.566582 5.485098 6.402429 21 22 23 21 H 0.000000 22 H 5.800048 0.000000 23 H 5.800450 2.492842 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068294 -0.701572 -0.708758 2 6 0 -1.142815 -1.360227 0.089924 3 6 0 -1.141319 1.360200 0.091674 4 6 0 -2.067658 0.703593 -0.707797 5 6 0 0.698296 -0.695139 -0.994632 6 1 0 0.438862 -1.381593 -1.780751 7 6 0 0.698433 0.696716 -0.993392 8 1 0 0.439784 1.384314 -1.778817 9 1 0 -1.003572 2.436067 -0.007067 10 1 0 -1.005759 -2.436004 -0.010589 11 6 0 -0.735784 0.774822 1.425400 12 1 0 0.245686 1.168433 1.728762 13 1 0 -1.449748 1.140524 2.181603 14 6 0 -0.736214 -0.777091 1.424256 15 1 0 0.245228 -1.171729 1.726404 16 1 0 -1.449881 -1.143510 2.180400 17 8 0 1.744385 1.153605 -0.185278 18 8 0 1.743814 -1.153799 -0.187107 19 6 0 2.373321 -0.000683 0.384025 20 1 0 3.438513 -0.000751 0.116003 21 1 0 2.210511 -0.001508 1.468690 22 1 0 -2.640939 1.248216 -1.454010 23 1 0 -2.642069 -1.244625 -1.455749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063009 1.0592500 0.9900020 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3034792930 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS\exo_TS_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000087 0.006236 -0.000037 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486810654 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008258691 0.006051213 0.001199280 2 6 0.008648648 0.000593346 -0.003671784 3 6 0.008632697 -0.000580082 -0.003672716 4 6 -0.008269452 -0.006033799 0.001198526 5 6 -0.000811330 -0.009571457 0.009123962 6 1 0.001635333 0.002794446 -0.004256335 7 6 -0.000819418 0.009534051 0.009121405 8 1 0.001636199 -0.002787907 -0.004248070 9 1 -0.002388077 0.000222665 0.000483045 10 1 -0.002386915 -0.000228438 0.000480167 11 6 -0.000204001 0.002872081 0.004857810 12 1 -0.003325468 0.000545438 -0.001798575 13 1 0.001506270 -0.000581991 -0.001410002 14 6 -0.000203050 -0.002881062 0.004850943 15 1 -0.003327710 -0.000536832 -0.001796951 16 1 0.001505045 0.000583016 -0.001407694 17 8 0.004056905 -0.005746103 -0.001407025 18 8 0.004076560 0.005748359 -0.001396041 19 6 -0.007250917 0.000009606 -0.007836761 20 1 0.000425051 -0.000003146 0.003741781 21 1 0.003957948 -0.000004902 0.000137449 22 1 0.000581499 0.000241075 -0.001147317 23 1 0.000582873 -0.000239576 -0.001145094 ------------------------------------------------------------------- Cartesian Forces: Max 0.009571457 RMS 0.004102473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005758068 RMS 0.001409339 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 --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08400 0.08866 0.09430 0.11209 Eigenvalues --- 0.11790 0.12182 0.12729 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23090 0.23912 0.25534 Eigenvalues --- 0.26075 0.27577 0.28270 0.29836 0.30386 Eigenvalues --- 0.31002 0.32081 0.33289 0.33984 0.35162 Eigenvalues --- 0.35184 0.36042 0.36146 0.38801 0.38925 Eigenvalues --- 0.40714 0.40995 0.43289 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55599 -0.55555 -0.18267 0.18265 0.14316 D63 R13 D54 D56 D34 1 -0.14306 0.13458 -0.11440 0.11435 -0.11014 RFO step: Lambda0=7.658989134D-04 Lambda=-3.69280901D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753298 RMS(Int)= 0.00035373 Iteration 2 RMS(Cart)= 0.00034753 RMS(Int)= 0.00016675 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62409 0.00576 0.00000 -0.00470 -0.00483 2.61926 R2 2.65538 -0.00454 0.00000 0.00384 0.00357 2.65895 R3 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R4 4.22906 0.00084 0.00000 0.12770 0.12783 4.35689 R5 2.05814 -0.00012 0.00000 -0.00019 -0.00019 2.05795 R6 2.85706 0.00125 0.00000 0.00511 0.00516 2.86222 R7 2.62420 0.00575 0.00000 -0.00479 -0.00492 2.61928 R8 4.22651 0.00084 0.00000 0.12898 0.12911 4.35562 R9 2.05817 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R10 2.85715 0.00125 0.00000 0.00506 0.00510 2.86225 R11 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R12 2.03223 0.00090 0.00000 0.00293 0.00293 2.03517 R13 2.63023 0.00240 0.00000 -0.00819 -0.00777 2.62246 R14 2.64263 -0.00220 0.00000 -0.01140 -0.01140 2.63123 R15 2.03230 0.00089 0.00000 0.00288 0.00288 2.03517 R16 2.64279 -0.00220 0.00000 -0.01151 -0.01151 2.63128 R17 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R18 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R19 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R20 4.34922 0.00153 0.00000 0.07408 0.07408 4.42330 R21 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07045 R22 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R23 4.34973 0.00153 0.00000 0.07374 0.07374 4.42346 R24 2.70703 -0.00402 0.00000 -0.01494 -0.01505 2.69197 R25 2.70709 -0.00402 0.00000 -0.01497 -0.01508 2.69201 R26 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R27 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 A1 2.06421 -0.00014 0.00000 0.00343 0.00330 2.06751 A2 2.10595 -0.00008 0.00000 -0.00657 -0.00680 2.09915 A3 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A4 1.69975 0.00292 0.00000 0.02280 0.02267 1.72242 A5 2.09359 -0.00069 0.00000 -0.01171 -0.01214 2.08146 A6 2.09892 -0.00030 0.00000 0.00087 0.00110 2.10002 A7 1.71661 0.00018 0.00000 0.01632 0.01654 1.73315 A8 1.66276 -0.00130 0.00000 -0.02522 -0.02518 1.63758 A9 2.01372 0.00020 0.00000 0.00480 0.00490 2.01862 A10 1.70030 0.00292 0.00000 0.02249 0.02236 1.72267 A11 2.09353 -0.00069 0.00000 -0.01165 -0.01207 2.08146 A12 2.09868 -0.00030 0.00000 0.00098 0.00121 2.09990 A13 1.71633 0.00019 0.00000 0.01632 0.01655 1.73288 A14 1.66340 -0.00130 0.00000 -0.02549 -0.02545 1.63796 A15 2.01364 0.00020 0.00000 0.00485 0.00496 2.01859 A16 2.06409 -0.00015 0.00000 0.00349 0.00336 2.06745 A17 2.09464 0.00001 0.00000 -0.00356 -0.00384 2.09080 A18 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09918 A19 1.53688 0.00144 0.00000 0.00854 0.00805 1.54493 A20 1.87218 -0.00034 0.00000 -0.00649 -0.00647 1.86570 A21 1.81085 0.00234 0.00000 0.03150 0.03143 1.84228 A22 2.26398 -0.00236 0.00000 -0.03667 -0.03649 2.22749 A23 1.97482 0.00161 0.00000 0.02146 0.02096 1.99578 A24 1.90434 -0.00095 0.00000 -0.00066 -0.00091 1.90343 A25 1.87235 -0.00032 0.00000 -0.00656 -0.00654 1.86580 A26 1.53760 0.00143 0.00000 0.00810 0.00760 1.54521 A27 1.81106 0.00234 0.00000 0.03129 0.03122 1.84228 A28 2.26359 -0.00235 0.00000 -0.03639 -0.03621 2.22737 A29 1.90423 -0.00096 0.00000 -0.00060 -0.00083 1.90340 A30 1.97470 0.00160 0.00000 0.02148 0.02100 1.99570 A31 1.92199 -0.00001 0.00000 -0.00740 -0.00715 1.91485 A32 1.87858 0.00009 0.00000 -0.00033 -0.00037 1.87822 A33 1.96757 -0.00039 0.00000 -0.00012 -0.00031 1.96727 A34 1.84413 -0.00013 0.00000 -0.00039 -0.00045 1.84368 A35 1.93718 0.00030 0.00000 0.01026 0.01012 1.94730 A36 1.90928 0.00015 0.00000 -0.00234 -0.00218 1.90710 A37 2.15149 0.00000 0.00000 0.00506 0.00489 2.15638 A38 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A39 1.92193 -0.00001 0.00000 -0.00740 -0.00716 1.91477 A40 1.87868 0.00009 0.00000 -0.00034 -0.00038 1.87831 A41 1.93721 0.00030 0.00000 0.01026 0.01013 1.94734 A42 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90710 A43 1.84410 -0.00013 0.00000 -0.00038 -0.00044 1.84366 A44 2.15146 0.00000 0.00000 0.00512 0.00495 2.15641 A45 1.87001 0.00008 0.00000 -0.00301 -0.00316 1.86684 A46 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86683 A47 1.87259 0.00166 0.00000 0.00327 0.00293 1.87553 A48 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A49 1.90546 -0.00011 0.00000 0.01089 0.01093 1.91639 A50 1.90585 0.00047 0.00000 0.01020 0.01012 1.91597 A51 1.90544 -0.00010 0.00000 0.01091 0.01096 1.91640 A52 1.96629 -0.00221 0.00000 -0.04333 -0.04329 1.92299 A53 1.06658 -0.00019 0.00000 -0.00783 -0.00791 1.05867 A54 1.81120 -0.00015 0.00000 -0.00278 -0.00277 1.80843 A55 1.81094 -0.00015 0.00000 -0.00274 -0.00273 1.80821 D1 -1.14829 0.00143 0.00000 0.00809 0.00820 -1.14009 D2 -2.96540 -0.00042 0.00000 -0.02232 -0.02203 -2.98743 D3 0.60640 0.00163 0.00000 -0.00745 -0.00733 0.59908 D4 1.78827 0.00025 0.00000 -0.02895 -0.02894 1.75933 D5 -0.02884 -0.00160 0.00000 -0.05935 -0.05917 -0.08801 D6 -2.74023 0.00045 0.00000 -0.04448 -0.04447 -2.78469 D7 0.00021 0.00000 0.00000 -0.00015 -0.00014 0.00007 D8 2.93795 -0.00119 0.00000 -0.03725 -0.03741 2.90055 D9 -2.93772 0.00118 0.00000 0.03702 0.03718 -2.90054 D10 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D11 -1.29060 0.00100 0.00000 0.02570 0.02575 -1.26485 D12 0.99968 -0.00105 0.00000 -0.01180 -0.01166 0.98802 D13 3.01392 -0.00119 0.00000 -0.00076 -0.00084 3.01308 D14 0.83636 0.00107 0.00000 0.02329 0.02353 0.85989 D15 3.12663 -0.00098 0.00000 -0.01421 -0.01388 3.11276 D16 -1.14230 -0.00112 0.00000 -0.00317 -0.00306 -1.14537 D17 2.87231 0.00103 0.00000 0.02579 0.02594 2.89825 D18 -1.12060 -0.00101 0.00000 -0.01170 -0.01147 -1.13207 D19 0.89364 -0.00115 0.00000 -0.00067 -0.00065 0.89299 D20 -0.57525 -0.00147 0.00000 0.00817 0.00805 -0.56720 D21 -2.74910 -0.00158 0.00000 0.00046 0.00048 -2.74863 D22 1.53191 -0.00147 0.00000 0.00494 0.00489 1.53680 D23 1.20029 0.00111 0.00000 0.01969 0.01947 1.21977 D24 -0.97356 0.00100 0.00000 0.01199 0.01190 -0.96166 D25 -2.97574 0.00111 0.00000 0.01647 0.01632 -2.95942 D26 2.97780 0.00069 0.00000 0.02625 0.02623 3.00404 D27 0.80395 0.00059 0.00000 0.01854 0.01866 0.82261 D28 -1.19823 0.00070 0.00000 0.02302 0.02308 -1.17515 D29 1.14876 -0.00144 0.00000 -0.00827 -0.00838 1.14038 D30 -1.78761 -0.00026 0.00000 0.02871 0.02870 -1.75891 D31 2.96586 0.00041 0.00000 0.02197 0.02168 2.98754 D32 0.02950 0.00160 0.00000 0.05894 0.05876 0.08826 D33 -0.60698 -0.00163 0.00000 0.00774 0.00762 -0.59936 D34 2.73984 -0.00045 0.00000 0.04472 0.04470 2.78454 D35 -0.99979 0.00104 0.00000 0.01174 0.01160 -0.98819 D36 1.29037 -0.00100 0.00000 -0.02565 -0.02570 1.26468 D37 -3.01407 0.00118 0.00000 0.00075 0.00082 -3.01325 D38 -3.12675 0.00097 0.00000 0.01416 0.01383 -3.11292 D39 -0.83659 -0.00107 0.00000 -0.02323 -0.02347 -0.86005 D40 1.14215 0.00111 0.00000 0.00316 0.00305 1.14521 D41 1.12049 0.00101 0.00000 0.01165 0.01141 1.13190 D42 -2.87254 -0.00103 0.00000 -0.02574 -0.02588 -2.89842 D43 -0.89380 0.00115 0.00000 0.00065 0.00064 -0.89316 D44 2.75011 0.00157 0.00000 -0.00081 -0.00083 2.74929 D45 -1.53088 0.00147 0.00000 -0.00529 -0.00525 -1.53612 D46 0.57624 0.00147 0.00000 -0.00852 -0.00840 0.56784 D47 0.97358 -0.00100 0.00000 -0.01184 -0.01176 0.96182 D48 2.97577 -0.00110 0.00000 -0.01632 -0.01618 2.95960 D49 -1.20030 -0.00110 0.00000 -0.01955 -0.01933 -1.21963 D50 -0.80393 -0.00059 0.00000 -0.01828 -0.01840 -0.82233 D51 1.19827 -0.00070 0.00000 -0.02276 -0.02282 1.17545 D52 -2.97780 -0.00069 0.00000 -0.02599 -0.02597 -3.00378 D53 0.00002 0.00000 0.00000 0.00003 0.00004 0.00006 D54 -1.78543 -0.00053 0.00000 0.01294 0.01290 -1.77253 D55 1.95140 0.00209 0.00000 0.03277 0.03259 1.98399 D56 1.78450 0.00053 0.00000 -0.01231 -0.01227 1.77223 D57 -0.00095 0.00000 0.00000 0.00060 0.00060 -0.00035 D58 -2.54731 0.00262 0.00000 0.02043 0.02029 -2.52702 D59 -1.95108 -0.00209 0.00000 -0.03295 -0.03277 -1.98385 D60 2.54666 -0.00262 0.00000 -0.02004 -0.01990 2.52676 D61 0.00029 0.00000 0.00000 -0.00021 -0.00021 0.00008 D62 -1.94289 0.00021 0.00000 0.01931 0.01923 -1.92365 D63 2.70277 -0.00289 0.00000 -0.01017 -0.01069 2.69208 D64 0.04843 0.00057 0.00000 0.02703 0.02705 0.07548 D65 1.94267 -0.00020 0.00000 -0.01913 -0.01905 1.92362 D66 -0.04890 -0.00057 0.00000 -0.02670 -0.02672 -0.07562 D67 -2.70212 0.00289 0.00000 0.00978 0.01029 -2.69183 D68 -1.74670 -0.00017 0.00000 -0.02750 -0.02754 -1.77424 D69 2.51253 -0.00020 0.00000 -0.02327 -0.02338 2.48915 D70 0.44456 -0.00046 0.00000 -0.02566 -0.02588 0.41868 D71 -0.00056 0.00000 0.00000 0.00019 0.00019 -0.00037 D72 2.16489 -0.00007 0.00000 -0.00180 -0.00171 2.16318 D73 -2.09013 0.00004 0.00000 0.00229 0.00234 -2.08779 D74 -2.16609 0.00007 0.00000 0.00216 0.00208 -2.16402 D75 -0.00064 0.00000 0.00000 0.00018 0.00018 -0.00047 D76 2.02752 0.00011 0.00000 0.00427 0.00423 2.03175 D77 2.08891 -0.00004 0.00000 -0.00191 -0.00196 2.08695 D78 -2.02883 -0.00011 0.00000 -0.00390 -0.00386 -2.03268 D79 -0.00067 0.00000 0.00000 0.00020 0.00020 -0.00047 D80 -0.48469 0.00060 0.00000 0.03156 0.03154 -0.45315 D81 1.23104 0.00047 0.00000 0.02853 0.02853 1.25957 D82 1.74776 0.00017 0.00000 0.02714 0.02718 1.77494 D83 -0.44345 0.00046 0.00000 0.02530 0.02553 -0.41792 D84 -2.51141 0.00020 0.00000 0.02290 0.02301 -2.48840 D85 0.48419 -0.00060 0.00000 -0.03139 -0.03138 0.45281 D86 -1.23197 -0.00048 0.00000 -0.02831 -0.02831 -1.26028 D87 0.07771 0.00102 0.00000 0.04303 0.04320 0.12092 D88 2.14128 0.00278 0.00000 0.06249 0.06256 2.20384 D89 -1.98514 0.00028 0.00000 0.02236 0.02238 -1.96276 D90 -0.07754 -0.00102 0.00000 -0.04316 -0.04333 -0.12086 D91 -2.14113 -0.00278 0.00000 -0.06261 -0.06267 -2.20380 D92 1.98533 -0.00028 0.00000 -0.02250 -0.02252 1.96281 D93 0.47039 0.00105 0.00000 0.01255 0.01259 0.48299 D94 1.57207 0.00081 0.00000 0.00358 0.00355 1.57562 D95 -1.57176 -0.00082 0.00000 -0.00375 -0.00372 -1.57548 D96 -0.47008 -0.00106 0.00000 -0.01272 -0.01276 -0.48285 D97 2.59093 0.00012 0.00000 0.00438 0.00442 2.59535 D98 -2.59057 -0.00012 0.00000 -0.00459 -0.00463 -2.59520 Item Value Threshold Converged? Maximum Force 0.005758 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.118009 0.001800 NO RMS Displacement 0.027491 0.001200 NO Predicted change in Energy=-1.626622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111904 -0.702209 -0.659117 2 6 0 -1.170678 -1.363851 0.113842 3 6 0 -1.169309 1.364152 0.116249 4 6 0 -2.111243 0.704845 -0.657858 5 6 0 0.731241 -0.693130 -1.003512 6 1 0 0.454608 -1.349762 -1.811075 7 6 0 0.731595 0.694614 -1.002158 8 1 0 0.455552 1.352863 -1.808613 9 1 0 -1.060340 2.443209 0.017651 10 1 0 -1.062691 -2.442819 0.013203 11 6 0 -0.720896 0.777862 1.438865 12 1 0 0.262298 1.180133 1.707060 13 1 0 -1.410506 1.139973 2.213971 14 6 0 -0.721394 -0.780390 1.437394 15 1 0 0.261652 -1.183833 1.704367 16 1 0 -1.410872 -1.143524 2.212142 17 8 0 1.798144 1.148214 -0.230448 18 8 0 1.797458 -1.148821 -0.232624 19 6 0 2.415274 -0.001019 0.342004 20 1 0 3.488920 -0.001127 0.109368 21 1 0 2.263372 -0.001995 1.429224 22 1 0 -2.676489 1.246529 -1.413756 23 1 0 -2.677704 -1.242005 -1.415952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386053 0.000000 3 C 2.399901 2.728004 0.000000 4 C 1.407054 2.399935 1.386062 0.000000 5 C 2.863943 2.305568 3.016350 3.186460 0.000000 6 H 2.886748 2.519336 3.703649 3.483520 1.076963 7 C 3.186578 3.016849 2.304897 2.863630 1.387745 8 H 3.483747 3.704186 2.519006 2.886624 2.215915 9 H 3.384886 3.809873 1.089018 2.140705 3.753553 10 H 2.140698 1.089018 3.809857 3.384904 2.704314 11 C 2.920110 2.558306 1.514636 2.516873 3.199645 12 H 3.844326 3.326202 2.148032 3.384145 3.328096 13 H 3.484283 3.276766 2.123410 2.987938 4.277797 14 C 2.516940 1.514620 2.558342 2.920221 2.841793 15 H 3.384049 2.147964 3.325958 3.844197 2.791759 16 H 2.988366 2.123464 3.277126 3.484808 3.889979 17 O 4.346987 3.904217 2.995431 3.957596 2.264168 18 O 3.957837 2.996015 3.903646 4.346820 1.392387 19 C 4.689270 3.842971 3.842381 4.689065 2.263934 20 H 5.696606 4.854780 4.854187 5.696390 3.053222 21 H 4.898419 3.921426 3.920913 4.898244 2.956907 22 H 2.164674 3.378625 2.150894 1.088258 3.942487 23 H 1.088259 2.150870 3.378601 2.164673 3.477395 6 7 8 9 10 6 H 0.000000 7 C 2.215975 0.000000 8 H 2.702627 1.076968 0.000000 9 H 4.475035 2.703447 2.611900 0.000000 10 H 2.612462 3.754185 4.475631 4.886030 0.000000 11 C 4.058411 2.841699 3.501538 2.215502 3.538661 12 H 4.337583 2.792102 3.525215 2.489746 4.213137 13 H 5.087084 3.889785 4.439445 2.577763 4.219093 14 C 3.501388 3.199724 4.058637 3.538664 2.215507 15 H 3.524642 3.327866 4.337448 4.212850 2.489772 16 H 4.439462 4.277925 5.087431 4.219397 2.577737 17 O 3.247053 1.392414 2.082076 3.147935 4.597744 18 O 2.082098 2.264178 3.246980 4.596991 3.148859 19 C 3.209216 2.263947 3.209153 4.261379 4.262246 20 H 3.835879 3.053259 3.835787 5.165168 5.166069 21 H 3.948119 2.956895 3.948094 4.361035 4.361815 22 H 4.086852 3.476932 3.158623 2.468382 4.272217 23 H 3.158973 3.942719 4.087152 4.272222 2.468340 11 12 13 14 15 11 C 0.000000 12 H 1.095637 0.000000 13 H 1.098852 1.748383 0.000000 14 C 1.558253 2.209982 2.183057 0.000000 15 H 2.210009 2.363967 2.907900 1.095637 0.000000 16 H 2.183059 2.907574 2.283497 1.098854 1.748370 17 O 3.044557 2.472606 4.033694 3.584590 3.397463 18 O 3.584423 3.397516 4.638473 3.044555 2.472218 19 C 3.412524 2.809592 4.409390 3.412622 2.809479 20 H 4.482960 3.789338 5.453057 4.483041 3.789205 21 H 3.084498 2.340709 3.926487 3.084606 2.340796 22 H 3.490192 4.287234 3.843758 4.007475 4.925650 23 H 4.007361 4.925806 4.522825 3.490246 4.287142 16 17 18 19 20 16 H 0.000000 17 O 4.638544 0.000000 18 O 4.033645 2.297036 0.000000 19 C 4.409323 1.424530 1.424550 0.000000 20 H 5.452953 2.072482 2.072487 1.098560 0.000000 21 H 3.926337 2.072180 2.072202 1.097781 1.801107 22 H 4.523414 4.629495 5.210468 5.528573 6.472158 23 H 3.844167 5.210737 4.629905 5.528913 6.472529 21 22 23 21 H 0.000000 22 H 5.834688 0.000000 23 H 5.834970 2.488535 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103761 -0.702985 -0.716696 2 6 0 -1.183924 -1.364012 0.082107 3 6 0 -1.183149 1.363993 0.083055 4 6 0 -2.103407 0.704069 -0.716192 5 6 0 0.747747 -0.693500 -0.983119 6 1 0 0.493456 -1.350629 -1.797593 7 6 0 0.747795 0.694244 -0.982517 8 1 0 0.493809 1.351997 -1.796588 9 1 0 -1.071730 2.443019 -0.013115 10 1 0 -1.073013 -2.443011 -0.014945 11 6 0 -0.771005 0.778515 1.417774 12 1 0 0.204398 1.181136 1.712569 13 1 0 -1.481650 1.140902 2.173509 14 6 0 -0.771162 -0.779738 1.417145 15 1 0 0.204284 -1.182831 1.711156 16 1 0 -1.481525 -1.142594 2.172923 17 8 0 1.792726 1.148485 -0.182141 18 8 0 1.792544 -1.148551 -0.183075 19 6 0 2.394173 -0.000308 0.407624 20 1 0 3.473786 -0.000319 0.204473 21 1 0 2.212558 -0.000726 1.490277 22 1 0 -2.647848 1.245224 -1.487581 23 1 0 -2.648521 -1.243310 -1.488443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097594 1.0248065 0.9593908 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1181717340 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS\exo_TS_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000191 0.005305 -0.000055 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546454 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001317735 0.000250159 0.000003102 2 6 0.000985816 -0.000052947 -0.000515192 3 6 0.000990494 0.000063269 -0.000510920 4 6 -0.001325764 -0.000251456 -0.000004380 5 6 -0.000529912 -0.001385093 0.001106454 6 1 0.000291022 0.000357585 -0.000550972 7 6 -0.000534443 0.001374839 0.001111302 8 1 0.000289128 -0.000356059 -0.000553230 9 1 -0.000297731 0.000081989 0.000329469 10 1 -0.000293871 -0.000081451 0.000326980 11 6 -0.000469444 -0.000037278 0.000449613 12 1 -0.000233638 0.000225496 -0.000410920 13 1 0.000005721 -0.000013159 0.000042177 14 6 -0.000470428 0.000034612 0.000445421 15 1 -0.000232313 -0.000221846 -0.000407289 16 1 0.000003608 0.000012518 0.000041048 17 8 0.001353141 -0.000040566 -0.000357772 18 8 0.001352920 0.000042940 -0.000356189 19 6 0.000131819 -0.000000175 -0.000641896 20 1 0.000049584 -0.000000405 0.000215772 21 1 0.000255036 -0.000003016 0.000344853 22 1 -0.000001906 -0.000008927 -0.000053298 23 1 -0.000001104 0.000008972 -0.000054134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385093 RMS 0.000543165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016072 RMS 0.000249157 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 --- -0.04112 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23043 0.23905 0.25520 Eigenvalues --- 0.26042 0.27574 0.28250 0.29812 0.30386 Eigenvalues --- 0.30983 0.32069 0.33290 0.33977 0.35162 Eigenvalues --- 0.35184 0.36041 0.36144 0.38801 0.38923 Eigenvalues --- 0.40706 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.55820 0.55795 -0.18000 0.17997 -0.14544 D63 R13 D56 D54 D3 1 0.14542 -0.13257 -0.11202 0.11197 -0.10537 RFO step: Lambda0=3.097061149D-06 Lambda=-2.24262334D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857712 RMS(Int)= 0.00007676 Iteration 2 RMS(Cart)= 0.00006869 RMS(Int)= 0.00004359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61926 0.00101 0.00000 0.00050 0.00049 2.61975 R2 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 4.35689 0.00064 0.00000 0.02255 0.02258 4.37947 R5 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R6 2.86222 0.00009 0.00000 0.00077 0.00074 2.86296 R7 2.61928 0.00102 0.00000 0.00043 0.00043 2.61971 R8 4.35562 0.00064 0.00000 0.02429 0.02431 4.37994 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05804 R10 2.86225 0.00009 0.00000 0.00071 0.00067 2.86292 R11 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R12 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R13 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R14 2.63123 0.00053 0.00000 0.00110 0.00116 2.63239 R15 2.03517 0.00012 0.00000 0.00056 0.00056 2.03574 R16 2.63128 0.00053 0.00000 0.00096 0.00103 2.63231 R17 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R18 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R19 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R20 4.42330 0.00052 0.00000 -0.00001 -0.00003 4.42327 R21 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R22 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R23 4.42346 0.00052 0.00000 -0.00013 -0.00015 4.42331 R24 2.69197 -0.00013 0.00000 0.00082 0.00079 2.69276 R25 2.69201 -0.00013 0.00000 0.00076 0.00073 2.69274 R26 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R27 2.07451 0.00027 0.00000 0.00176 0.00178 2.07629 A1 2.06751 -0.00010 0.00000 0.00021 0.00021 2.06772 A2 2.09915 0.00007 0.00000 0.00012 0.00012 2.09927 A3 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A4 1.72242 0.00058 0.00000 0.00458 0.00460 1.72702 A5 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A6 2.10002 -0.00011 0.00000 -0.00071 -0.00071 2.09931 A7 1.73315 0.00001 0.00000 0.00621 0.00620 1.73935 A8 1.63758 -0.00025 0.00000 -0.00339 -0.00341 1.63417 A9 2.01862 0.00000 0.00000 -0.00186 -0.00185 2.01677 A10 1.72267 0.00058 0.00000 0.00422 0.00424 1.72691 A11 2.08146 -0.00005 0.00000 -0.00064 -0.00068 2.08078 A12 2.09990 -0.00011 0.00000 -0.00053 -0.00053 2.09937 A13 1.73288 0.00002 0.00000 0.00635 0.00634 1.73922 A14 1.63796 -0.00025 0.00000 -0.00383 -0.00385 1.63411 A15 2.01859 0.00000 0.00000 -0.00179 -0.00178 2.01682 A16 2.06745 -0.00011 0.00000 0.00032 0.00031 2.06776 A17 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09016 A18 2.09918 0.00008 0.00000 0.00007 0.00007 2.09925 A19 1.54493 0.00016 0.00000 0.00023 0.00019 1.54512 A20 1.86570 -0.00011 0.00000 -0.00132 -0.00132 1.86438 A21 1.84228 0.00054 0.00000 0.01954 0.01958 1.86186 A22 2.22749 -0.00024 0.00000 -0.00807 -0.00807 2.21942 A23 1.99578 0.00010 0.00000 -0.00086 -0.00093 1.99484 A24 1.90343 -0.00017 0.00000 -0.00086 -0.00098 1.90246 A25 1.86580 -0.00010 0.00000 -0.00157 -0.00158 1.86423 A26 1.54521 0.00015 0.00000 -0.00029 -0.00033 1.54488 A27 1.84228 0.00054 0.00000 0.01947 0.01951 1.86178 A28 2.22737 -0.00024 0.00000 -0.00783 -0.00783 2.21955 A29 1.90340 -0.00017 0.00000 -0.00075 -0.00085 1.90254 A30 1.99570 0.00010 0.00000 -0.00072 -0.00078 1.99492 A31 1.91485 0.00000 0.00000 -0.00495 -0.00498 1.90987 A32 1.87822 -0.00003 0.00000 0.00164 0.00166 1.87987 A33 1.96727 0.00007 0.00000 0.00048 0.00048 1.96775 A34 1.84368 0.00003 0.00000 0.00025 0.00027 1.84395 A35 1.94730 -0.00006 0.00000 0.00255 0.00256 1.94986 A36 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A37 2.15638 0.00021 0.00000 -0.00157 -0.00159 2.15478 A38 1.96724 0.00007 0.00000 0.00051 0.00052 1.96776 A39 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90986 A40 1.87831 -0.00003 0.00000 0.00153 0.00155 1.87985 A41 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94986 A42 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A43 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A44 2.15641 0.00021 0.00000 -0.00163 -0.00165 2.15476 A45 1.86684 -0.00004 0.00000 -0.00117 -0.00138 1.86546 A46 1.86683 -0.00004 0.00000 -0.00114 -0.00136 1.86547 A47 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A48 1.91598 -0.00005 0.00000 -0.00024 -0.00020 1.91578 A49 1.91639 -0.00023 0.00000 0.00258 0.00270 1.91909 A50 1.91597 -0.00005 0.00000 -0.00020 -0.00016 1.91580 A51 1.91640 -0.00023 0.00000 0.00260 0.00272 1.91912 A52 1.92299 0.00018 0.00000 -0.00303 -0.00310 1.91990 A53 1.05867 -0.00018 0.00000 0.00263 0.00262 1.06129 A54 1.80843 0.00013 0.00000 0.01423 0.01418 1.82261 A55 1.80821 0.00013 0.00000 0.01443 0.01439 1.82260 D1 -1.14009 0.00022 0.00000 0.00119 0.00120 -1.13889 D2 -2.98743 -0.00015 0.00000 -0.00885 -0.00884 -2.99627 D3 0.59908 0.00025 0.00000 -0.00017 -0.00018 0.59890 D4 1.75933 0.00012 0.00000 -0.00035 -0.00034 1.75898 D5 -0.08801 -0.00025 0.00000 -0.01039 -0.01038 -0.09840 D6 -2.78469 0.00015 0.00000 -0.00171 -0.00172 -2.78641 D7 0.00007 0.00000 0.00000 -0.00019 -0.00019 -0.00013 D8 2.90055 -0.00009 0.00000 -0.00139 -0.00139 2.89915 D9 -2.90054 0.00009 0.00000 0.00123 0.00123 -2.89931 D10 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00002 D11 -1.26485 0.00010 0.00000 0.00709 0.00710 -1.25775 D12 0.98802 -0.00011 0.00000 -0.00171 -0.00172 0.98631 D13 3.01308 -0.00010 0.00000 0.00596 0.00594 3.01902 D14 0.85989 0.00022 0.00000 0.00944 0.00947 0.86936 D15 3.11276 0.00001 0.00000 0.00064 0.00066 3.11342 D16 -1.14537 0.00002 0.00000 0.00831 0.00832 -1.13705 D17 2.89825 0.00017 0.00000 0.00778 0.00780 2.90604 D18 -1.13207 -0.00004 0.00000 -0.00103 -0.00102 -1.13309 D19 0.89299 -0.00003 0.00000 0.00665 0.00664 0.89963 D20 -0.56720 -0.00029 0.00000 -0.00005 -0.00005 -0.56725 D21 -2.74863 -0.00026 0.00000 0.00001 0.00002 -2.74860 D22 1.53680 -0.00027 0.00000 0.00134 0.00135 1.53814 D23 1.21977 0.00022 0.00000 0.00312 0.00313 1.22289 D24 -0.96166 0.00025 0.00000 0.00318 0.00319 -0.95846 D25 -2.95942 0.00023 0.00000 0.00451 0.00452 -2.95490 D26 3.00404 0.00011 0.00000 0.00805 0.00805 3.01208 D27 0.82261 0.00014 0.00000 0.00811 0.00812 0.83073 D28 -1.17515 0.00012 0.00000 0.00944 0.00944 -1.16571 D29 1.14038 -0.00022 0.00000 -0.00139 -0.00140 1.13898 D30 -1.75891 -0.00012 0.00000 -0.00009 -0.00009 -1.75900 D31 2.98754 0.00015 0.00000 0.00860 0.00859 2.99614 D32 0.08826 0.00025 0.00000 0.00990 0.00990 0.09816 D33 -0.59936 -0.00025 0.00000 0.00067 0.00068 -0.59868 D34 2.78454 -0.00015 0.00000 0.00198 0.00199 2.78653 D35 -0.98819 0.00011 0.00000 0.00185 0.00185 -0.98634 D36 1.26468 -0.00010 0.00000 -0.00694 -0.00694 1.25773 D37 -3.01325 0.00010 0.00000 -0.00581 -0.00579 -3.01904 D38 -3.11292 -0.00001 0.00000 -0.00047 -0.00049 -3.11341 D39 -0.86005 -0.00022 0.00000 -0.00926 -0.00928 -0.86933 D40 1.14521 -0.00002 0.00000 -0.00813 -0.00813 1.13707 D41 1.13190 0.00004 0.00000 0.00119 0.00118 1.13308 D42 -2.89842 -0.00017 0.00000 -0.00760 -0.00761 -2.90603 D43 -0.89316 0.00003 0.00000 -0.00647 -0.00646 -0.89962 D44 2.74929 0.00025 0.00000 -0.00084 -0.00085 2.74844 D45 -1.53612 0.00027 0.00000 -0.00219 -0.00219 -1.53832 D46 0.56784 0.00029 0.00000 -0.00075 -0.00076 0.56708 D47 0.96182 -0.00025 0.00000 -0.00335 -0.00336 0.95846 D48 2.95960 -0.00023 0.00000 -0.00470 -0.00471 2.95489 D49 -1.21963 -0.00022 0.00000 -0.00326 -0.00327 -1.22290 D50 -0.82233 -0.00014 0.00000 -0.00823 -0.00823 -0.83056 D51 1.17545 -0.00012 0.00000 -0.00958 -0.00958 1.16587 D52 -3.00378 -0.00011 0.00000 -0.00814 -0.00814 -3.01192 D53 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00001 D54 -1.77253 -0.00001 0.00000 0.00534 0.00535 -1.76717 D55 1.98399 0.00049 0.00000 0.02144 0.02145 2.00544 D56 1.77223 0.00001 0.00000 -0.00463 -0.00464 1.76759 D57 -0.00035 0.00000 0.00000 0.00076 0.00076 0.00041 D58 -2.52702 0.00050 0.00000 0.01686 0.01686 -2.51017 D59 -1.98385 -0.00049 0.00000 -0.02168 -0.02169 -2.00554 D60 2.52676 -0.00050 0.00000 -0.01630 -0.01630 2.51046 D61 0.00008 0.00000 0.00000 -0.00020 -0.00020 -0.00011 D62 -1.92365 0.00006 0.00000 0.01622 0.01616 -1.90749 D63 2.69208 -0.00041 0.00000 0.00682 0.00678 2.69886 D64 0.07548 0.00013 0.00000 0.02420 0.02421 0.09969 D65 1.92362 -0.00006 0.00000 -0.01617 -0.01612 1.90750 D66 -0.07562 -0.00013 0.00000 -0.02388 -0.02389 -0.09951 D67 -2.69183 0.00041 0.00000 -0.00736 -0.00732 -2.69915 D68 -1.77424 -0.00016 0.00000 -0.00527 -0.00523 -1.77947 D69 2.48915 -0.00013 0.00000 -0.00492 -0.00490 2.48425 D70 0.41868 -0.00011 0.00000 -0.00648 -0.00645 0.41222 D71 -0.00037 0.00000 0.00000 0.00045 0.00045 0.00007 D72 2.16318 0.00000 0.00000 -0.00369 -0.00372 2.15946 D73 -2.08779 0.00000 0.00000 -0.00183 -0.00185 -2.08964 D74 -2.16402 0.00000 0.00000 0.00466 0.00469 -2.15933 D75 -0.00047 0.00000 0.00000 0.00053 0.00053 0.00006 D76 2.03175 0.00000 0.00000 0.00239 0.00240 2.03415 D77 2.08695 0.00000 0.00000 0.00284 0.00285 2.08980 D78 -2.03268 0.00000 0.00000 -0.00130 -0.00131 -2.03400 D79 -0.00047 0.00000 0.00000 0.00056 0.00056 0.00009 D80 -0.45315 0.00014 0.00000 0.00693 0.00690 -0.44624 D81 1.25957 0.00019 0.00000 0.01650 0.01651 1.27608 D82 1.77494 0.00015 0.00000 0.00448 0.00444 1.77938 D83 -0.41792 0.00011 0.00000 0.00563 0.00560 -0.41232 D84 -2.48840 0.00013 0.00000 0.00406 0.00404 -2.48436 D85 0.45281 -0.00014 0.00000 -0.00655 -0.00652 0.44628 D86 -1.26028 -0.00019 0.00000 -0.01577 -0.01578 -1.27606 D87 0.12092 0.00025 0.00000 0.03842 0.03844 0.15935 D88 2.20384 0.00038 0.00000 0.03707 0.03702 2.24086 D89 -1.96276 0.00043 0.00000 0.03481 0.03477 -1.92800 D90 -0.12086 -0.00025 0.00000 -0.03854 -0.03856 -0.15942 D91 -2.20380 -0.00038 0.00000 -0.03717 -0.03711 -2.24091 D92 1.96281 -0.00043 0.00000 -0.03494 -0.03490 1.92791 D93 0.48299 0.00017 0.00000 -0.00300 -0.00313 0.47985 D94 1.57562 0.00002 0.00000 0.00396 0.00395 1.57958 D95 -1.57548 -0.00002 0.00000 -0.00408 -0.00407 -1.57956 D96 -0.48285 -0.00017 0.00000 0.00287 0.00301 -0.47984 D97 2.59535 0.00007 0.00000 -0.00357 -0.00363 2.59172 D98 -2.59520 -0.00007 0.00000 0.00338 0.00345 -2.59174 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043459 0.001800 NO RMS Displacement 0.008563 0.001200 NO Predicted change in Energy=-1.124535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119294 -0.702729 -0.656740 2 6 0 -1.177038 -1.364674 0.115173 3 6 0 -1.176231 1.365191 0.117855 4 6 0 -2.118805 0.705323 -0.655401 5 6 0 0.739645 -0.693768 -1.001561 6 1 0 0.460326 -1.343691 -1.814030 7 6 0 0.740195 0.695063 -1.000297 8 1 0 0.461092 1.346788 -1.811382 9 1 0 -1.073847 2.445400 0.024365 10 1 0 -1.075487 -2.444791 0.019719 11 6 0 -0.726097 0.778053 1.439919 12 1 0 0.257459 1.182872 1.702379 13 1 0 -1.412871 1.140188 2.217624 14 6 0 -0.726610 -0.780371 1.438413 15 1 0 0.256658 -1.186340 1.700151 16 1 0 -1.413687 -1.143563 2.215353 17 8 0 1.821141 1.147626 -0.247254 18 8 0 1.820382 -1.148460 -0.249419 19 6 0 2.426982 -0.001178 0.338990 20 1 0 3.504565 -0.001323 0.127737 21 1 0 2.256806 -0.002128 1.424456 22 1 0 -2.684159 1.246396 -1.411736 23 1 0 -2.685038 -1.241975 -1.414084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386314 0.000000 3 C 2.401179 2.729866 0.000000 4 C 1.408053 2.401166 1.386289 0.000000 5 C 2.879672 2.317517 3.027042 3.201253 0.000000 6 H 2.899067 2.530459 3.707902 3.491818 1.077277 7 C 3.201333 3.026975 2.317763 2.879747 1.388831 8 H 3.491720 3.707710 2.530439 2.898903 2.212978 9 H 3.386381 3.812552 1.089070 2.140534 3.767711 10 H 2.140540 1.089072 3.812577 3.386373 2.720992 11 C 2.920564 2.559214 1.514993 2.517001 3.205539 12 H 3.843161 3.326709 2.144627 3.381392 3.326495 13 H 3.486738 3.278757 2.125007 2.990272 4.284842 14 C 2.516995 1.515011 2.559193 2.920540 2.847960 15 H 3.381414 2.144631 3.326731 3.843155 2.788395 16 H 2.990173 2.125006 3.278678 3.486661 3.897139 17 O 4.372473 3.928369 3.027355 3.985649 2.264805 18 O 3.985679 3.027244 3.928489 4.372474 1.393002 19 C 4.706621 3.859816 3.859924 4.706606 2.263596 20 H 5.721465 4.876094 4.876198 5.721446 3.065873 21 H 4.896169 3.919443 3.919504 4.896148 2.943756 22 H 2.165221 3.379431 2.151187 1.088314 3.956629 23 H 1.088312 2.151220 3.379445 2.165222 3.492729 6 7 8 9 10 6 H 0.000000 7 C 2.212918 0.000000 8 H 2.690481 1.077266 0.000000 9 H 4.482253 2.721096 2.633050 0.000000 10 H 2.633206 3.767734 4.482196 4.890194 0.000000 11 C 4.061721 2.848080 3.507682 2.214671 3.539176 12 H 4.334721 2.788450 3.523471 2.486380 4.215214 13 H 5.092421 3.897287 4.448293 2.574665 4.218613 14 C 3.507781 3.205579 4.061602 3.539167 2.214656 15 H 3.523592 3.326546 4.334674 4.215215 2.486395 16 H 4.448359 4.284876 5.092273 4.218598 2.574565 17 O 3.242417 1.392958 2.082281 3.184172 4.622466 18 O 2.082277 2.264774 3.242478 4.622483 3.184174 19 C 3.210230 2.263557 3.210270 4.282585 4.282578 20 H 3.852246 3.065804 3.852313 5.192205 5.192213 21 H 3.938899 2.943741 3.938885 4.363931 4.363950 22 H 4.093675 3.492771 3.172128 2.468420 4.273377 23 H 3.172320 3.956710 4.093614 4.273383 2.468443 11 12 13 14 15 11 C 0.000000 12 H 1.095512 0.000000 13 H 1.098920 1.748515 0.000000 14 C 1.558425 2.211875 2.183271 0.000000 15 H 2.211870 2.369213 2.909955 1.095506 0.000000 16 H 2.183274 2.910012 2.283752 1.098917 1.748518 17 O 3.077590 2.499483 4.066266 3.612435 3.418683 18 O 3.612461 3.418677 4.666705 3.077570 2.499498 19 C 3.429454 2.822700 4.424529 3.429434 2.822707 20 H 4.497527 3.798093 5.463685 4.497513 3.798111 21 H 3.083283 2.340695 3.924351 3.083282 2.340717 22 H 3.490743 4.284258 3.847039 4.007884 4.924475 23 H 4.007904 4.924481 4.525750 3.490739 4.284289 16 17 18 19 20 16 H 0.000000 17 O 4.666701 0.000000 18 O 4.066242 2.296088 0.000000 19 C 4.424536 1.424948 1.424937 0.000000 20 H 5.463703 2.072346 2.072352 1.098095 0.000000 21 H 3.924399 2.075176 2.075187 1.098725 1.799551 22 H 4.525681 4.654406 5.232323 5.544839 6.498236 23 H 3.846926 5.232335 4.654460 5.544871 6.498277 21 22 23 21 H 0.000000 22 H 5.832318 0.000000 23 H 5.832353 2.488372 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110582 -0.704082 -0.723595 2 6 0 -1.193972 -1.364927 0.079511 3 6 0 -1.194109 1.364939 0.079453 4 6 0 -2.110578 0.703971 -0.723667 5 6 0 0.758135 -0.694476 -0.974367 6 1 0 0.505847 -1.345310 -1.794910 7 6 0 0.758208 0.694355 -0.974493 8 1 0 0.505683 1.345171 -1.794964 9 1 0 -1.089049 2.445089 -0.011719 10 1 0 -1.089003 -2.445104 -0.011463 11 6 0 -0.787443 0.779282 1.416178 12 1 0 0.186838 1.184704 1.710380 13 1 0 -1.499496 1.141959 2.170546 14 6 0 -0.787418 -0.779143 1.416234 15 1 0 0.186853 -1.184508 1.710527 16 1 0 -1.499521 -1.141793 2.170563 17 8 0 1.813704 1.148047 -0.186822 18 8 0 1.813735 -1.148041 -0.186685 19 6 0 2.400329 0.000041 0.420162 20 1 0 3.484266 0.000057 0.244405 21 1 0 2.194603 0.000119 1.499455 22 1 0 -2.650962 1.244090 -1.498705 23 1 0 -2.650984 -1.244282 -1.498560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093577 1.0139468 0.9497358 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6374621496 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS\exo_TS_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000234 0.002113 -0.000055 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665583 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048141 -0.000065583 0.000007606 2 6 -0.000361021 0.000049529 -0.000022961 3 6 -0.000345497 -0.000042571 -0.000029274 4 6 0.000032773 0.000063316 0.000006466 5 6 0.000295067 0.000244051 0.000047575 6 1 -0.000054698 -0.000006855 0.000049116 7 6 0.000270845 -0.000245220 0.000057880 8 1 -0.000048311 0.000006254 0.000043296 9 1 0.000031538 -0.000005597 0.000013709 10 1 0.000037720 0.000006564 0.000008924 11 6 0.000000831 -0.000014769 0.000018184 12 1 0.000008382 -0.000089800 0.000075698 13 1 -0.000023471 -0.000003039 -0.000048683 14 6 -0.000000127 0.000013646 0.000012844 15 1 0.000011277 0.000088868 0.000078024 16 1 -0.000023878 0.000003269 -0.000048033 17 8 0.000166543 -0.000156782 0.000208633 18 8 0.000160382 0.000157179 0.000211323 19 6 0.000090485 -0.000000605 -0.000599354 20 1 -0.000070320 -0.000001014 -0.000028844 21 1 -0.000195070 -0.000000188 -0.000111334 22 1 -0.000016195 0.000006950 0.000025023 23 1 -0.000015398 -0.000007603 0.000024181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599354 RMS 0.000132775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322766 RMS 0.000061862 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08227 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22982 0.23902 0.25513 Eigenvalues --- 0.26024 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35162 Eigenvalues --- 0.35183 0.36041 0.36144 0.38801 0.38923 Eigenvalues --- 0.40703 0.40970 0.43200 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56376 0.56294 0.17306 -0.17294 -0.14707 D63 R13 D54 D56 D33 1 0.14694 -0.13294 0.11394 -0.11381 0.10524 RFO step: Lambda0=2.386116919D-06 Lambda=-7.97066666D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186548 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61975 -0.00007 0.00000 0.00035 0.00035 2.62011 R2 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R4 4.37947 0.00024 0.00000 -0.00131 -0.00130 4.37817 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R6 2.86296 -0.00004 0.00000 0.00022 0.00022 2.86317 R7 2.61971 -0.00006 0.00000 0.00050 0.00050 2.62021 R8 4.37994 0.00024 0.00000 -0.00347 -0.00347 4.37647 R9 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R10 2.86292 -0.00003 0.00000 0.00032 0.00032 2.86324 R11 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R12 2.03576 -0.00002 0.00000 -0.00001 -0.00001 2.03575 R13 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R14 2.63239 -0.00001 0.00000 -0.00030 -0.00030 2.63210 R15 2.03574 -0.00002 0.00000 0.00005 0.00005 2.03579 R16 2.63231 -0.00001 0.00000 -0.00004 -0.00004 2.63227 R17 2.07022 0.00002 0.00000 0.00002 0.00001 2.07023 R18 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07657 R19 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R20 4.42327 0.00003 0.00000 0.01169 0.01169 4.43497 R21 2.07021 0.00002 0.00000 0.00005 0.00004 2.07025 R22 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R23 4.42331 0.00003 0.00000 0.01167 0.01167 4.43498 R24 2.69276 -0.00032 0.00000 -0.00116 -0.00116 2.69160 R25 2.69274 -0.00032 0.00000 -0.00108 -0.00109 2.69166 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 2.06772 -0.00002 0.00000 -0.00014 -0.00014 2.06758 A2 2.09927 0.00000 0.00000 0.00005 0.00005 2.09932 A3 2.09016 0.00002 0.00000 0.00028 0.00028 2.09044 A4 1.72702 0.00007 0.00000 0.00023 0.00023 1.72725 A5 2.08075 -0.00001 0.00000 0.00000 0.00000 2.08075 A6 2.09931 0.00002 0.00000 -0.00021 -0.00021 2.09910 A7 1.73935 -0.00002 0.00000 0.00041 0.00041 1.73976 A8 1.63417 -0.00006 0.00000 0.00063 0.00063 1.63480 A9 2.01677 -0.00001 0.00000 -0.00035 -0.00034 2.01642 A10 1.72691 0.00007 0.00000 0.00068 0.00068 1.72759 A11 2.08078 -0.00001 0.00000 -0.00009 -0.00009 2.08068 A12 2.09937 0.00002 0.00000 -0.00044 -0.00044 2.09893 A13 1.73922 -0.00002 0.00000 0.00052 0.00052 1.73974 A14 1.63411 -0.00007 0.00000 0.00106 0.00106 1.63517 A15 2.01682 -0.00001 0.00000 -0.00047 -0.00047 2.01635 A16 2.06776 -0.00002 0.00000 -0.00030 -0.00030 2.06746 A17 2.09016 0.00002 0.00000 0.00031 0.00031 2.09046 A18 2.09925 0.00001 0.00000 0.00012 0.00012 2.09937 A19 1.54512 -0.00007 0.00000 -0.00071 -0.00071 1.54441 A20 1.86438 -0.00002 0.00000 -0.00031 -0.00031 1.86407 A21 1.86186 0.00011 0.00000 0.00293 0.00293 1.86479 A22 2.21942 0.00003 0.00000 -0.00082 -0.00082 2.21860 A23 1.99484 -0.00001 0.00000 -0.00003 -0.00003 1.99482 A24 1.90246 -0.00002 0.00000 -0.00013 -0.00013 1.90232 A25 1.86423 -0.00001 0.00000 0.00021 0.00021 1.86444 A26 1.54488 -0.00007 0.00000 0.00007 0.00007 1.54495 A27 1.86178 0.00011 0.00000 0.00308 0.00308 1.86486 A28 2.21955 0.00003 0.00000 -0.00122 -0.00122 2.21833 A29 1.90254 -0.00002 0.00000 -0.00039 -0.00039 1.90215 A30 1.99492 -0.00001 0.00000 -0.00028 -0.00028 1.99464 A31 1.90987 0.00000 0.00000 0.00060 0.00061 1.91048 A32 1.87987 -0.00001 0.00000 -0.00024 -0.00024 1.87963 A33 1.96775 0.00000 0.00000 -0.00016 -0.00015 1.96759 A34 1.84395 0.00003 0.00000 0.00039 0.00040 1.84434 A35 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A36 1.90712 -0.00001 0.00000 0.00027 0.00028 1.90739 A37 2.15478 0.00002 0.00000 0.00101 0.00100 2.15578 A38 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96758 A39 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A40 1.87985 -0.00001 0.00000 -0.00017 -0.00017 1.87968 A41 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A42 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A43 1.84396 0.00003 0.00000 0.00034 0.00034 1.84430 A44 2.15476 0.00002 0.00000 0.00111 0.00110 2.15586 A45 1.86546 -0.00006 0.00000 0.00001 0.00001 1.86547 A46 1.86547 -0.00006 0.00000 -0.00003 -0.00003 1.86544 A47 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A48 1.91578 -0.00001 0.00000 0.00041 0.00041 1.91619 A49 1.91909 -0.00013 0.00000 -0.00107 -0.00107 1.91802 A50 1.91580 -0.00001 0.00000 0.00035 0.00035 1.91615 A51 1.91912 -0.00013 0.00000 -0.00116 -0.00116 1.91796 A52 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A53 1.06129 -0.00005 0.00000 -0.00403 -0.00402 1.05727 A54 1.82261 0.00011 0.00000 0.00111 0.00111 1.82372 A55 1.82260 0.00011 0.00000 0.00106 0.00106 1.82365 D1 -1.13889 0.00002 0.00000 0.00016 0.00016 -1.13872 D2 -2.99627 0.00000 0.00000 -0.00047 -0.00047 -2.99674 D3 0.59890 -0.00001 0.00000 0.00100 0.00100 0.59990 D4 1.75898 0.00003 0.00000 0.00111 0.00111 1.76009 D5 -0.09840 0.00001 0.00000 0.00048 0.00048 -0.09792 D6 -2.78641 0.00000 0.00000 0.00194 0.00194 -2.78447 D7 -0.00013 0.00000 0.00000 0.00034 0.00034 0.00021 D8 2.89915 0.00001 0.00000 0.00093 0.00093 2.90008 D9 -2.89931 -0.00001 0.00000 -0.00057 -0.00057 -2.89987 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -1.25775 0.00000 0.00000 0.00122 0.00122 -1.25653 D12 0.98631 0.00000 0.00000 0.00003 0.00003 0.98633 D13 3.01902 0.00002 0.00000 0.00115 0.00115 3.02018 D14 0.86936 0.00001 0.00000 0.00141 0.00141 0.87077 D15 3.11342 0.00001 0.00000 0.00022 0.00022 3.11363 D16 -1.13705 0.00003 0.00000 0.00134 0.00134 -1.13571 D17 2.90604 -0.00002 0.00000 0.00126 0.00126 2.90730 D18 -1.13309 -0.00002 0.00000 0.00006 0.00007 -1.13302 D19 0.89963 0.00000 0.00000 0.00119 0.00119 0.90082 D20 -0.56725 0.00000 0.00000 -0.00086 -0.00086 -0.56811 D21 -2.74860 0.00001 0.00000 -0.00014 -0.00014 -2.74874 D22 1.53814 -0.00002 0.00000 -0.00077 -0.00077 1.53738 D23 1.22289 0.00005 0.00000 -0.00025 -0.00025 1.22265 D24 -0.95846 0.00006 0.00000 0.00047 0.00048 -0.95799 D25 -2.95490 0.00003 0.00000 -0.00015 -0.00015 -2.95505 D26 3.01208 -0.00001 0.00000 0.00047 0.00047 3.01255 D27 0.83073 0.00000 0.00000 0.00119 0.00119 0.83192 D28 -1.16571 -0.00003 0.00000 0.00056 0.00056 -1.16515 D29 1.13898 -0.00002 0.00000 -0.00014 -0.00014 1.13883 D30 -1.75900 -0.00003 0.00000 -0.00076 -0.00076 -1.75976 D31 2.99614 0.00000 0.00000 0.00088 0.00088 2.99701 D32 0.09816 -0.00001 0.00000 0.00026 0.00026 0.09842 D33 -0.59868 0.00001 0.00000 -0.00171 -0.00171 -0.60039 D34 2.78653 0.00000 0.00000 -0.00232 -0.00232 2.78420 D35 -0.98634 0.00000 0.00000 -0.00008 -0.00008 -0.98641 D36 1.25773 0.00000 0.00000 -0.00130 -0.00130 1.25643 D37 -3.01904 -0.00002 0.00000 -0.00123 -0.00123 -3.02028 D38 -3.11341 -0.00001 0.00000 -0.00033 -0.00033 -3.11374 D39 -0.86933 -0.00001 0.00000 -0.00156 -0.00156 -0.87089 D40 1.13707 -0.00003 0.00000 -0.00149 -0.00149 1.13559 D41 1.13308 0.00002 0.00000 -0.00017 -0.00017 1.13291 D42 -2.90603 0.00002 0.00000 -0.00140 -0.00140 -2.90743 D43 -0.89962 0.00000 0.00000 -0.00133 -0.00133 -0.90095 D44 2.74844 -0.00001 0.00000 0.00100 0.00099 2.74943 D45 -1.53832 0.00002 0.00000 0.00164 0.00164 -1.53667 D46 0.56708 0.00000 0.00000 0.00172 0.00173 0.56880 D47 0.95846 -0.00006 0.00000 -0.00036 -0.00037 0.95809 D48 2.95489 -0.00003 0.00000 0.00028 0.00028 2.95517 D49 -1.22290 -0.00005 0.00000 0.00036 0.00036 -1.22254 D50 -0.83056 -0.00001 0.00000 -0.00140 -0.00141 -0.83196 D51 1.16587 0.00002 0.00000 -0.00076 -0.00076 1.16511 D52 -3.01192 0.00001 0.00000 -0.00068 -0.00068 -3.01259 D53 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D54 -1.76717 0.00010 0.00000 0.00030 0.00030 -1.76687 D55 2.00544 0.00011 0.00000 0.00352 0.00352 2.00896 D56 1.76759 -0.00010 0.00000 -0.00157 -0.00157 1.76602 D57 0.00041 0.00000 0.00000 -0.00128 -0.00128 -0.00087 D58 -2.51017 0.00001 0.00000 0.00194 0.00194 -2.50822 D59 -2.00554 -0.00011 0.00000 -0.00318 -0.00318 -2.00872 D60 2.51046 -0.00001 0.00000 -0.00289 -0.00289 2.50757 D61 -0.00011 0.00000 0.00000 0.00033 0.00033 0.00022 D62 -1.90749 -0.00008 0.00000 -0.00183 -0.00183 -1.90932 D63 2.69886 -0.00004 0.00000 -0.00242 -0.00242 2.69644 D64 0.09969 -0.00005 0.00000 -0.00073 -0.00073 0.09896 D65 1.90750 0.00008 0.00000 0.00186 0.00186 1.90936 D66 -0.09951 0.00005 0.00000 0.00020 0.00020 -0.09931 D67 -2.69915 0.00005 0.00000 0.00334 0.00334 -2.69581 D68 -1.77947 0.00005 0.00000 0.00572 0.00572 -1.77375 D69 2.48425 0.00004 0.00000 0.00550 0.00550 2.48975 D70 0.41222 0.00004 0.00000 0.00538 0.00538 0.41760 D71 0.00007 0.00000 0.00000 -0.00045 -0.00045 -0.00037 D72 2.15946 -0.00001 0.00000 -0.00039 -0.00039 2.15907 D73 -2.08964 0.00001 0.00000 -0.00029 -0.00029 -2.08993 D74 -2.15933 0.00001 0.00000 -0.00049 -0.00049 -2.15982 D75 0.00006 0.00000 0.00000 -0.00044 -0.00044 -0.00037 D76 2.03415 0.00002 0.00000 -0.00034 -0.00034 2.03381 D77 2.08980 -0.00001 0.00000 -0.00066 -0.00066 2.08914 D78 -2.03400 -0.00002 0.00000 -0.00060 -0.00060 -2.03460 D79 0.00009 0.00000 0.00000 -0.00051 -0.00051 -0.00042 D80 -0.44624 -0.00004 0.00000 -0.00525 -0.00525 -0.45150 D81 1.27608 0.00002 0.00000 -0.00532 -0.00532 1.27076 D82 1.77938 -0.00005 0.00000 -0.00506 -0.00506 1.77432 D83 -0.41232 -0.00004 0.00000 -0.00471 -0.00471 -0.41702 D84 -2.48436 -0.00004 0.00000 -0.00478 -0.00478 -2.48914 D85 0.44628 0.00004 0.00000 0.00496 0.00495 0.45124 D86 -1.27606 -0.00002 0.00000 0.00493 0.00493 -1.27113 D87 0.15935 -0.00006 0.00000 -0.00056 -0.00056 0.15879 D88 2.24086 0.00002 0.00000 0.00048 0.00048 2.24133 D89 -1.92800 0.00007 0.00000 0.00103 0.00103 -1.92696 D90 -0.15942 0.00006 0.00000 0.00076 0.00076 -0.15866 D91 -2.24091 -0.00002 0.00000 -0.00031 -0.00032 -2.24123 D92 1.92791 -0.00007 0.00000 -0.00077 -0.00078 1.92713 D93 0.47985 0.00003 0.00000 0.00165 0.00165 0.48150 D94 1.57958 0.00002 0.00000 -0.00222 -0.00221 1.57736 D95 -1.57956 -0.00001 0.00000 0.00217 0.00216 -1.57740 D96 -0.47984 -0.00003 0.00000 -0.00170 -0.00170 -0.48153 D97 2.59172 0.00001 0.00000 0.00197 0.00197 2.59369 D98 -2.59174 -0.00001 0.00000 -0.00189 -0.00189 -2.59363 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009817 0.001800 NO RMS Displacement 0.001865 0.001200 NO Predicted change in Energy=-2.792193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119102 -0.702581 -0.657471 2 6 0 -1.177180 -1.364482 0.115220 3 6 0 -1.175776 1.364796 0.117577 4 6 0 -2.118512 0.705208 -0.656194 5 6 0 0.739931 -0.693843 -0.999508 6 1 0 0.460028 -1.343012 -1.812373 7 6 0 0.740146 0.695347 -0.998044 8 1 0 0.461093 1.346095 -1.809967 9 1 0 -1.073673 2.445102 0.024808 10 1 0 -1.075836 -2.444668 0.020290 11 6 0 -0.728190 0.777849 1.440784 12 1 0 0.255165 1.181828 1.705314 13 1 0 -1.416574 1.140288 2.216859 14 6 0 -0.728713 -0.780344 1.439330 15 1 0 0.254473 -1.185490 1.702740 16 1 0 -1.417023 -1.143758 2.215025 17 8 0 1.823095 1.147544 -0.247704 18 8 0 1.822440 -1.148156 -0.249980 19 6 0 2.430310 -0.001042 0.336054 20 1 0 3.507356 -0.001159 0.122542 21 1 0 2.261583 -0.002102 1.421670 22 1 0 -2.683949 1.246571 -1.412239 23 1 0 -2.685004 -1.242082 -1.414505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386500 0.000000 3 C 2.400961 2.729280 0.000000 4 C 1.407790 2.401001 1.386553 0.000000 5 C 2.879433 2.316827 3.025856 3.200923 0.000000 6 H 2.897562 2.529135 3.705778 3.490104 1.077273 7 C 3.200859 3.026283 2.315929 2.879043 1.389190 8 H 3.490376 3.706415 2.528856 2.897635 2.212678 9 H 3.386198 3.812063 1.089078 2.140720 3.767142 10 H 2.140709 1.089075 3.812017 3.386227 2.720733 11 C 2.920443 2.558964 1.515163 2.517060 3.205663 12 H 3.843292 3.326215 2.145222 3.382046 3.327041 13 H 3.485898 3.278425 2.124941 2.989389 4.284806 14 C 2.517102 1.515126 2.559008 2.920553 2.848214 15 H 3.381961 2.145201 3.326006 3.843224 2.789181 16 H 2.989781 2.124954 3.278771 3.486355 3.897191 17 O 4.373991 3.929840 3.028837 3.987330 2.264765 18 O 3.987524 3.029503 3.929291 4.373909 1.392846 19 C 4.709182 3.862864 3.862266 4.709047 2.262980 20 H 5.723413 4.878891 4.878277 5.723267 3.065526 21 H 4.899377 3.922751 3.922308 4.899290 2.942113 22 H 2.165160 3.379509 2.151487 1.088299 3.957083 23 H 1.088304 2.151412 3.379476 2.165153 3.493274 6 7 8 9 10 6 H 0.000000 7 C 2.212805 0.000000 8 H 2.689109 1.077294 0.000000 9 H 4.480769 2.719892 2.632436 0.000000 10 H 2.632713 3.767558 4.481281 4.889773 0.000000 11 C 4.061151 2.847929 3.507802 2.214516 3.538825 12 H 4.334849 2.789268 3.525137 2.487122 4.214540 13 H 5.091476 3.896796 4.447844 2.573948 4.218166 14 C 3.507602 3.205621 4.061442 3.538838 2.214530 15 H 3.524640 3.326810 4.334827 4.214336 2.487144 16 H 4.447804 4.284799 5.091881 4.218395 2.574032 17 O 3.241761 1.392936 2.082100 3.185779 4.623809 18 O 2.082117 2.264832 3.241623 4.623255 3.186533 19 C 3.209148 2.263057 3.209050 4.284670 4.285332 20 H 3.851062 3.065662 3.850897 5.194187 5.194886 21 H 3.937344 2.942146 3.937370 4.366230 4.366733 22 H 4.092755 3.492826 3.171652 2.468717 4.273572 23 H 3.171705 3.957111 4.093040 4.273562 2.468658 11 12 13 14 15 11 C 0.000000 12 H 1.095519 0.000000 13 H 1.098875 1.748747 0.000000 14 C 1.558194 2.211082 2.183239 0.000000 15 H 2.211097 2.367320 2.909632 1.095529 0.000000 16 H 2.183235 2.909359 2.284046 1.098883 1.748735 17 O 3.081675 2.504767 4.070575 3.615876 3.421675 18 O 3.615783 3.421747 4.670490 3.081791 2.504602 19 C 3.435581 2.829366 4.431544 3.435689 2.829314 20 H 4.503828 3.805441 5.471212 4.503926 3.805380 21 H 3.089891 2.346883 3.932711 3.089958 2.346891 22 H 3.490620 4.285057 3.845501 4.007839 4.924666 23 H 4.007732 4.924754 4.524533 3.490651 4.284967 16 17 18 19 20 16 H 0.000000 17 O 4.670489 0.000000 18 O 4.070674 2.295701 0.000000 19 C 4.431512 1.424336 1.424363 0.000000 20 H 5.471154 2.072037 2.072032 1.098006 0.000000 21 H 3.932547 2.073829 2.073812 1.098651 1.799913 22 H 4.525022 4.656114 5.233842 5.546954 6.499588 23 H 3.845898 5.233994 4.656393 5.547168 6.499825 21 22 23 21 H 0.000000 22 H 5.835109 0.000000 23 H 5.835251 2.488655 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110325 -0.703457 -0.725959 2 6 0 -1.194664 -1.364657 0.078257 3 6 0 -1.193903 1.364623 0.078921 4 6 0 -2.110069 0.704333 -0.725560 5 6 0 0.758555 -0.694283 -0.972087 6 1 0 0.506159 -1.344028 -1.793454 7 6 0 0.758435 0.694907 -0.971501 8 1 0 0.506587 1.345081 -1.792726 9 1 0 -1.088975 2.444893 -0.011066 10 1 0 -1.089975 -2.444880 -0.012538 11 6 0 -0.790749 0.778611 1.416745 12 1 0 0.183114 1.182980 1.713793 13 1 0 -1.504806 1.141381 2.169106 14 6 0 -0.790902 -0.779583 1.416267 15 1 0 0.182998 -1.184340 1.712705 16 1 0 -1.504721 -1.142665 2.168714 17 8 0 1.815561 1.147823 -0.185612 18 8 0 1.815457 -1.147878 -0.186446 19 6 0 2.403128 -0.000257 0.418879 20 1 0 3.486719 -0.000263 0.241548 21 1 0 2.198148 -0.000672 1.498238 22 1 0 -2.649987 1.245091 -1.500456 23 1 0 -2.650452 -1.243563 -1.501171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100643 1.0129564 0.9488530 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5601679951 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS\exo_TS_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 0.000345 0.000046 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668678 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023076 -0.000051405 0.000001383 2 6 -0.000090825 0.000007447 0.000020431 3 6 -0.000117651 -0.000013048 0.000026046 4 6 0.000043613 0.000054425 0.000008279 5 6 0.000035186 0.000129521 -0.000028076 6 1 -0.000018928 -0.000018002 0.000027909 7 6 0.000073404 -0.000133260 -0.000041134 8 1 -0.000027682 0.000017660 0.000035754 9 1 0.000031743 -0.000006438 -0.000015926 10 1 0.000024863 0.000005205 -0.000012340 11 6 0.000006790 0.000003124 -0.000040251 12 1 -0.000001436 -0.000010140 0.000048323 13 1 -0.000012572 0.000000654 -0.000006168 14 6 0.000005822 -0.000001441 -0.000031175 15 1 -0.000005230 0.000010475 0.000045303 16 1 -0.000011542 -0.000000050 -0.000006594 17 8 -0.000015530 0.000070679 -0.000018347 18 8 -0.000009080 -0.000069463 -0.000022060 19 6 0.000095682 0.000001613 -0.000003364 20 1 -0.000003163 0.000001405 -0.000014840 21 1 -0.000016758 0.000000294 0.000010639 22 1 -0.000004561 0.000004804 0.000007676 23 1 -0.000005222 -0.000004058 0.000008534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133260 RMS 0.000039882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050128 RMS 0.000012996 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00055 0.00104 0.00209 0.00370 Eigenvalues --- 0.00463 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15476 0.16191 Eigenvalues --- 0.16905 0.18892 0.23025 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35162 Eigenvalues --- 0.35184 0.36041 0.36144 0.38801 0.38923 Eigenvalues --- 0.40704 0.40977 0.43194 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56987 0.56338 -0.17081 0.16773 0.14747 D67 R13 D56 D54 D3 1 -0.14457 -0.13203 -0.11988 0.11571 -0.10576 RFO step: Lambda0=2.273575266D-07 Lambda=-1.12331868D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139604 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62011 -0.00003 0.00000 0.00044 0.00044 2.62054 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R3 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R4 4.37817 0.00004 0.00000 -0.00593 -0.00593 4.37224 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05806 R6 2.86317 -0.00001 0.00000 0.00013 0.00013 2.86331 R7 2.62021 -0.00005 0.00000 -0.00010 -0.00010 2.62011 R8 4.37647 0.00005 0.00000 0.00272 0.00273 4.37920 R9 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R10 2.86324 -0.00001 0.00000 -0.00025 -0.00025 2.86299 R11 2.05659 0.00000 0.00000 0.00002 0.00002 2.05661 R12 2.03575 -0.00001 0.00000 0.00008 0.00008 2.03583 R13 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62523 R14 2.63210 0.00002 0.00000 0.00051 0.00051 2.63261 R15 2.03579 -0.00001 0.00000 -0.00013 -0.00013 2.03566 R16 2.63227 0.00002 0.00000 -0.00042 -0.00041 2.63185 R17 2.07023 0.00002 0.00000 0.00008 0.00008 2.07031 R18 2.07657 0.00000 0.00000 0.00006 0.00006 2.07663 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R20 4.43497 0.00001 0.00000 0.00948 0.00948 4.44445 R21 2.07025 0.00002 0.00000 -0.00002 -0.00002 2.07023 R22 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07658 R23 4.43498 0.00002 0.00000 0.00975 0.00975 4.44473 R24 2.69160 0.00003 0.00000 0.00048 0.00048 2.69209 R25 2.69166 0.00004 0.00000 0.00019 0.00019 2.69184 R26 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R27 2.07615 0.00005 0.00000 0.00000 0.00000 2.07615 A1 2.06758 -0.00001 0.00000 -0.00043 -0.00043 2.06715 A2 2.09932 0.00000 0.00000 0.00018 0.00018 2.09950 A3 2.09044 0.00001 0.00000 0.00013 0.00013 2.09058 A4 1.72725 0.00000 0.00000 0.00080 0.00080 1.72805 A5 2.08075 0.00000 0.00000 -0.00002 -0.00002 2.08073 A6 2.09910 0.00000 0.00000 -0.00079 -0.00079 2.09831 A7 1.73976 -0.00001 0.00000 -0.00045 -0.00045 1.73931 A8 1.63480 0.00000 0.00000 0.00187 0.00187 1.63667 A9 2.01642 0.00000 0.00000 -0.00018 -0.00018 2.01625 A10 1.72759 0.00000 0.00000 -0.00093 -0.00093 1.72666 A11 2.08068 0.00000 0.00000 0.00030 0.00030 2.08099 A12 2.09893 0.00000 0.00000 0.00012 0.00012 2.09905 A13 1.73974 -0.00001 0.00000 -0.00050 -0.00050 1.73924 A14 1.63517 0.00000 0.00000 -0.00004 -0.00004 1.63513 A15 2.01635 0.00000 0.00000 0.00023 0.00023 2.01658 A16 2.06746 0.00000 0.00000 0.00021 0.00021 2.06767 A17 2.09046 0.00000 0.00000 0.00003 0.00003 2.09050 A18 2.09937 0.00000 0.00000 -0.00010 -0.00010 2.09927 A19 1.54441 -0.00002 0.00000 0.00091 0.00091 1.54533 A20 1.86407 0.00000 0.00000 0.00102 0.00102 1.86509 A21 1.86479 0.00000 0.00000 0.00095 0.00095 1.86573 A22 2.21860 0.00001 0.00000 -0.00076 -0.00076 2.21784 A23 1.99482 -0.00002 0.00000 -0.00064 -0.00065 1.99417 A24 1.90232 0.00001 0.00000 -0.00036 -0.00037 1.90196 A25 1.86444 0.00000 0.00000 -0.00091 -0.00091 1.86353 A26 1.54495 -0.00002 0.00000 -0.00194 -0.00194 1.54301 A27 1.86486 0.00000 0.00000 0.00048 0.00048 1.86534 A28 2.21833 0.00001 0.00000 0.00069 0.00069 2.21902 A29 1.90215 0.00002 0.00000 0.00057 0.00057 1.90272 A30 1.99464 -0.00002 0.00000 0.00028 0.00028 1.99492 A31 1.91048 0.00001 0.00000 0.00064 0.00065 1.91112 A32 1.87963 -0.00001 0.00000 -0.00010 -0.00010 1.87953 A33 1.96759 0.00000 0.00000 -0.00011 -0.00011 1.96748 A34 1.84434 0.00000 0.00000 -0.00018 -0.00018 1.84416 A35 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A36 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A37 2.15578 0.00001 0.00000 0.00041 0.00041 2.15619 A38 1.96758 0.00000 0.00000 0.00000 0.00000 1.96758 A39 1.91048 0.00001 0.00000 0.00065 0.00065 1.91113 A40 1.87968 -0.00001 0.00000 -0.00042 -0.00042 1.87926 A41 1.94904 -0.00001 0.00000 -0.00019 -0.00019 1.94885 A42 1.90738 0.00000 0.00000 -0.00007 -0.00007 1.90731 A43 1.84430 0.00000 0.00000 0.00002 0.00003 1.84433 A44 2.15586 0.00001 0.00000 -0.00012 -0.00012 2.15573 A45 1.86547 -0.00002 0.00000 -0.00006 -0.00006 1.86541 A46 1.86544 -0.00001 0.00000 0.00011 0.00011 1.86555 A47 1.87431 0.00000 0.00000 0.00002 0.00002 1.87433 A48 1.91619 0.00000 0.00000 -0.00013 -0.00013 1.91606 A49 1.91802 -0.00001 0.00000 -0.00024 -0.00024 1.91778 A50 1.91615 0.00000 0.00000 0.00010 0.00010 1.91624 A51 1.91796 -0.00001 0.00000 0.00005 0.00005 1.91801 A52 1.92068 0.00002 0.00000 0.00020 0.00020 1.92088 A53 1.05727 -0.00001 0.00000 -0.00270 -0.00270 1.05457 A54 1.82372 0.00001 0.00000 -0.00061 -0.00062 1.82311 A55 1.82365 0.00001 0.00000 -0.00018 -0.00018 1.82347 D1 -1.13872 0.00000 0.00000 -0.00024 -0.00024 -1.13896 D2 -2.99674 0.00001 0.00000 -0.00020 -0.00020 -2.99694 D3 0.59990 0.00000 0.00000 0.00227 0.00227 0.60216 D4 1.76009 0.00000 0.00000 -0.00076 -0.00076 1.75933 D5 -0.09792 0.00001 0.00000 -0.00073 -0.00073 -0.09865 D6 -2.78447 0.00000 0.00000 0.00175 0.00175 -2.78273 D7 0.00021 0.00000 0.00000 -0.00116 -0.00116 -0.00095 D8 2.90008 0.00000 0.00000 -0.00052 -0.00052 2.89956 D9 -2.89987 0.00000 0.00000 -0.00065 -0.00065 -2.90052 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -1.25653 0.00000 0.00000 0.00059 0.00059 -1.25594 D12 0.98633 0.00000 0.00000 0.00033 0.00033 0.98666 D13 3.02018 0.00002 0.00000 0.00087 0.00087 3.02105 D14 0.87077 -0.00001 0.00000 0.00068 0.00068 0.87145 D15 3.11363 0.00000 0.00000 0.00042 0.00042 3.11405 D16 -1.13571 0.00002 0.00000 0.00096 0.00096 -1.13475 D17 2.90730 0.00000 0.00000 0.00085 0.00085 2.90815 D18 -1.13302 0.00000 0.00000 0.00058 0.00058 -1.13244 D19 0.90082 0.00002 0.00000 0.00112 0.00113 0.90195 D20 -0.56811 0.00000 0.00000 -0.00275 -0.00275 -0.57087 D21 -2.74874 0.00000 0.00000 -0.00300 -0.00300 -2.75174 D22 1.53738 0.00000 0.00000 -0.00313 -0.00313 1.53424 D23 1.22265 0.00000 0.00000 -0.00082 -0.00082 1.22182 D24 -0.95799 0.00000 0.00000 -0.00107 -0.00107 -0.95906 D25 -2.95505 0.00000 0.00000 -0.00121 -0.00120 -2.95626 D26 3.01255 -0.00001 0.00000 -0.00042 -0.00042 3.01213 D27 0.83192 -0.00001 0.00000 -0.00066 -0.00066 0.83126 D28 -1.16515 -0.00001 0.00000 -0.00080 -0.00080 -1.16594 D29 1.13883 0.00000 0.00000 -0.00020 -0.00020 1.13864 D30 -1.75976 0.00000 0.00000 -0.00086 -0.00086 -1.76062 D31 2.99701 -0.00001 0.00000 -0.00128 -0.00128 2.99573 D32 0.09842 -0.00001 0.00000 -0.00194 -0.00194 0.09647 D33 -0.60039 0.00000 0.00000 0.00040 0.00040 -0.59999 D34 2.78420 0.00000 0.00000 -0.00027 -0.00027 2.78393 D35 -0.98641 0.00000 0.00000 0.00006 0.00006 -0.98635 D36 1.25643 0.00000 0.00000 -0.00010 -0.00010 1.25633 D37 -3.02028 -0.00002 0.00000 -0.00038 -0.00038 -3.02065 D38 -3.11374 0.00000 0.00000 0.00017 0.00017 -3.11357 D39 -0.87089 0.00001 0.00000 0.00000 0.00000 -0.87089 D40 1.13559 -0.00002 0.00000 -0.00028 -0.00028 1.13531 D41 1.13291 0.00000 0.00000 0.00001 0.00001 1.13292 D42 -2.90743 0.00001 0.00000 -0.00015 -0.00015 -2.90758 D43 -0.90095 -0.00002 0.00000 -0.00043 -0.00043 -0.90138 D44 2.74943 0.00000 0.00000 -0.00072 -0.00072 2.74871 D45 -1.53667 0.00000 0.00000 -0.00066 -0.00066 -1.53733 D46 0.56880 0.00000 0.00000 -0.00096 -0.00096 0.56785 D47 0.95809 0.00000 0.00000 0.00037 0.00037 0.95846 D48 2.95517 0.00000 0.00000 0.00043 0.00043 2.95560 D49 -1.22254 0.00000 0.00000 0.00013 0.00013 -1.22240 D50 -0.83196 0.00001 0.00000 0.00092 0.00092 -0.83105 D51 1.16511 0.00001 0.00000 0.00098 0.00098 1.16609 D52 -3.01259 0.00001 0.00000 0.00068 0.00068 -3.01191 D53 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D54 -1.76687 0.00002 0.00000 0.00293 0.00293 -1.76394 D55 2.00896 0.00000 0.00000 0.00027 0.00027 2.00923 D56 1.76602 -0.00002 0.00000 0.00162 0.00162 1.76764 D57 -0.00087 0.00000 0.00000 0.00465 0.00465 0.00378 D58 -2.50822 -0.00001 0.00000 0.00198 0.00198 -2.50624 D59 -2.00872 -0.00001 0.00000 -0.00155 -0.00155 -2.01028 D60 2.50757 0.00002 0.00000 0.00147 0.00148 2.50904 D61 0.00022 0.00000 0.00000 -0.00119 -0.00119 -0.00097 D62 -1.90932 -0.00001 0.00000 -0.00144 -0.00144 -1.91076 D63 2.69644 0.00002 0.00000 -0.00272 -0.00272 2.69372 D64 0.09896 0.00000 0.00000 0.00007 0.00007 0.09903 D65 1.90936 0.00001 0.00000 0.00131 0.00131 1.91066 D66 -0.09931 0.00000 0.00000 0.00184 0.00184 -0.09747 D67 -2.69581 -0.00002 0.00000 -0.00060 -0.00060 -2.69641 D68 -1.77375 0.00001 0.00000 0.00195 0.00196 -1.77179 D69 2.48975 0.00001 0.00000 0.00186 0.00186 2.49161 D70 0.41760 0.00001 0.00000 0.00220 0.00220 0.41980 D71 -0.00037 0.00000 0.00000 0.00200 0.00200 0.00162 D72 2.15907 0.00001 0.00000 0.00271 0.00271 2.16178 D73 -2.08993 0.00001 0.00000 0.00258 0.00258 -2.08735 D74 -2.15982 -0.00001 0.00000 0.00133 0.00133 -2.15849 D75 -0.00037 0.00000 0.00000 0.00204 0.00204 0.00167 D76 2.03381 0.00000 0.00000 0.00192 0.00192 2.03572 D77 2.08914 -0.00001 0.00000 0.00171 0.00171 2.09085 D78 -2.03460 0.00000 0.00000 0.00242 0.00243 -2.03217 D79 -0.00042 0.00000 0.00000 0.00230 0.00230 0.00188 D80 -0.45150 -0.00001 0.00000 -0.00306 -0.00306 -0.45456 D81 1.27076 -0.00001 0.00000 -0.00341 -0.00341 1.26735 D82 1.77432 -0.00001 0.00000 -0.00496 -0.00496 1.76935 D83 -0.41702 -0.00001 0.00000 -0.00530 -0.00530 -0.42233 D84 -2.48914 -0.00001 0.00000 -0.00513 -0.00513 -2.49427 D85 0.45124 0.00001 0.00000 0.00444 0.00444 0.45567 D86 -1.27113 0.00001 0.00000 0.00553 0.00553 -1.26561 D87 0.15879 -0.00001 0.00000 -0.00179 -0.00179 0.15700 D88 2.24133 -0.00001 0.00000 -0.00174 -0.00174 2.23960 D89 -1.92696 0.00002 0.00000 -0.00173 -0.00173 -1.92869 D90 -0.15866 0.00000 0.00000 0.00106 0.00106 -0.15760 D91 -2.24123 0.00000 0.00000 0.00115 0.00115 -2.24007 D92 1.92713 -0.00002 0.00000 0.00081 0.00081 1.92794 D93 0.48150 -0.00001 0.00000 0.00148 0.00147 0.48298 D94 1.57736 -0.00001 0.00000 -0.00147 -0.00147 1.57589 D95 -1.57740 0.00001 0.00000 0.00157 0.00157 -1.57583 D96 -0.48153 0.00001 0.00000 -0.00138 -0.00138 -0.48291 D97 2.59369 0.00000 0.00000 0.00129 0.00129 2.59497 D98 -2.59363 0.00000 0.00000 -0.00166 -0.00166 -2.59529 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007439 0.001800 NO RMS Displacement 0.001396 0.001200 NO Predicted change in Energy=-4.479790D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118381 -0.702661 -0.657912 2 6 0 -1.175539 -1.363941 0.114605 3 6 0 -1.176661 1.365119 0.118258 4 6 0 -2.118365 0.705098 -0.656310 5 6 0 0.739085 -0.694253 -0.998450 6 1 0 0.459880 -1.342950 -1.811991 7 6 0 0.740567 0.694957 -0.997686 8 1 0 0.459955 1.346103 -1.808662 9 1 0 -1.074028 2.445319 0.025030 10 1 0 -1.073574 -2.444082 0.019813 11 6 0 -0.729361 0.778225 1.441435 12 1 0 0.253867 1.182028 1.706875 13 1 0 -1.418155 1.140479 2.217279 14 6 0 -0.729931 -0.779931 1.439817 15 1 0 0.252538 -1.184939 1.706053 16 1 0 -1.420415 -1.143325 2.213579 17 8 0 1.823686 1.147219 -0.248037 18 8 0 1.822558 -1.148783 -0.249946 19 6 0 2.432028 -0.001646 0.334618 20 1 0 3.508594 -0.001897 0.118690 21 1 0 2.265519 -0.002337 1.420576 22 1 0 -2.683890 1.246443 -1.412316 23 1 0 -2.683890 -1.242334 -1.415093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386732 0.000000 3 C 2.401040 2.729062 0.000000 4 C 1.407760 2.400865 1.386503 0.000000 5 C 2.877698 2.313690 3.026240 3.200040 0.000000 6 H 2.896428 2.527214 3.706449 3.489619 1.077317 7 C 3.200370 3.024519 2.317371 2.879259 1.389211 8 H 3.488477 3.703800 2.528219 2.895951 2.213008 9 H 3.386275 3.811665 1.089062 2.140848 3.767200 10 H 2.140906 1.089076 3.811867 3.386158 2.717442 11 C 2.920558 2.558990 1.515031 2.516985 3.205864 12 H 3.843414 3.325730 2.145608 3.382246 3.327860 13 H 3.486289 3.279058 2.124775 2.989543 4.284955 14 C 2.516790 1.515197 2.558774 2.920070 2.847893 15 H 3.382629 2.145729 3.326634 3.843719 2.791387 16 H 2.987775 2.124694 3.277510 3.484259 3.896439 17 O 4.373779 3.928458 3.030467 3.987721 2.265060 18 O 3.987037 3.027834 3.930724 4.374114 1.393116 19 C 4.709858 3.862486 3.864905 4.710361 2.263368 20 H 5.723376 4.878144 4.880610 5.723909 3.065541 21 H 4.901954 3.924336 3.926139 4.902281 2.942862 22 H 2.165163 3.379455 2.151391 1.088310 3.956557 23 H 1.088288 2.151717 3.379603 2.165194 3.491524 6 7 8 9 10 6 H 0.000000 7 C 2.212452 0.000000 8 H 2.689055 1.077226 0.000000 9 H 4.480904 2.720747 2.631312 0.000000 10 H 2.630490 3.765631 4.478898 4.889403 0.000000 11 C 4.061830 2.849023 3.507148 2.214543 3.538750 12 H 4.335940 2.790836 3.525392 2.487531 4.213899 13 H 5.092097 3.898021 4.447221 2.574293 4.218610 14 C 3.508119 3.206100 4.060599 3.538681 2.214475 15 H 3.527690 3.329021 4.336175 4.214782 2.487452 16 H 4.447535 4.285014 5.090330 4.217593 2.573883 17 O 3.241429 1.392717 2.082034 3.186906 4.622045 18 O 2.081965 2.264773 3.242027 4.624218 3.184045 19 C 3.208800 2.263035 3.209229 4.286713 4.284138 20 H 3.849755 3.064943 3.850454 5.195966 5.193294 21 H 3.937902 2.942735 3.937807 4.369341 4.367356 22 H 4.092430 3.493274 3.170297 2.468790 4.273650 23 H 3.170322 3.956543 4.091291 4.273687 2.469063 11 12 13 14 15 11 C 0.000000 12 H 1.095560 0.000000 13 H 1.098908 1.748683 0.000000 14 C 1.558157 2.210986 2.183134 0.000000 15 H 2.210919 2.366967 2.908631 1.095517 0.000000 16 H 2.183143 2.909851 2.283808 1.098877 1.748738 17 O 3.083589 2.507434 4.072758 3.617142 3.424315 18 O 3.617516 3.423831 4.672273 3.083269 2.508426 19 C 3.439131 2.833471 4.435400 3.438775 2.833936 20 H 4.507606 3.810152 5.475578 4.507306 3.810670 21 H 3.094999 2.351900 3.938301 3.094793 2.352050 22 H 3.490459 4.285314 3.845422 4.007345 4.925287 23 H 4.007817 4.924899 4.524822 3.490313 4.285728 16 17 18 19 20 16 H 0.000000 17 O 4.672294 0.000000 18 O 4.072573 2.296004 0.000000 19 C 4.435678 1.424591 1.424462 0.000000 20 H 5.475997 2.072167 2.072187 1.098007 0.000000 21 H 3.939139 2.073876 2.073933 1.098649 1.800039 22 H 4.522662 4.656569 5.234146 5.548164 6.499939 23 H 3.843622 5.233567 4.655577 5.547379 6.499080 21 22 23 21 H 0.000000 22 H 5.837926 0.000000 23 H 5.837402 2.488779 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109074 -0.705650 -0.726030 2 6 0 -1.192498 -1.364455 0.079507 3 6 0 -1.195562 1.364604 0.076799 4 6 0 -2.110050 0.702109 -0.727689 5 6 0 0.758280 -0.695895 -0.969611 6 1 0 0.507223 -1.346663 -1.790637 7 6 0 0.758810 0.693314 -0.972014 8 1 0 0.505394 1.342390 -1.793535 9 1 0 -1.090549 2.444663 -0.015401 10 1 0 -1.086661 -2.444734 -0.009276 11 6 0 -0.792945 0.781078 1.415722 12 1 0 0.180459 1.186220 1.713375 13 1 0 -1.507863 1.144596 2.166951 14 6 0 -0.792421 -0.777078 1.417695 15 1 0 0.180736 -1.180743 1.717991 16 1 0 -1.508475 -1.139211 2.168466 17 8 0 1.815615 1.148099 -0.187161 18 8 0 1.816082 -1.147902 -0.183789 19 6 0 2.404638 0.001025 0.418423 20 1 0 3.487901 0.001081 0.239083 21 1 0 2.201443 0.002700 1.498117 22 1 0 -2.650005 1.241298 -1.503666 23 1 0 -2.648252 -1.247478 -1.500678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100628 1.0126602 0.9485934 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5179535381 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS\exo_TS_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000857 0.000197 -0.000201 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668782 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046856 0.000003351 0.000007327 2 6 -0.000049745 0.000023771 0.000016227 3 6 0.000067249 0.000006904 -0.000014191 4 6 -0.000049403 -0.000018086 -0.000016003 5 6 0.000086103 -0.000020028 -0.000016075 6 1 -0.000019095 -0.000003565 0.000018041 7 6 -0.000085169 0.000033060 0.000041209 8 1 0.000022320 0.000003565 -0.000018293 9 1 -0.000017791 0.000003132 0.000005006 10 1 0.000014541 0.000002885 -0.000014555 11 6 -0.000007735 0.000001247 0.000030536 12 1 0.000002451 0.000004889 -0.000016735 13 1 0.000004711 -0.000003262 -0.000000570 14 6 -0.000004970 -0.000009848 -0.000007322 15 1 0.000019583 -0.000007455 -0.000005504 16 1 0.000002252 0.000000870 0.000003039 17 8 0.000031106 -0.000054806 0.000009339 18 8 -0.000004763 0.000049000 0.000022818 19 6 -0.000044471 -0.000006077 -0.000039069 20 1 -0.000000799 -0.000006345 -0.000004353 21 1 -0.000013529 0.000000070 0.000000992 22 1 -0.000001879 -0.000002444 0.000001318 23 1 0.000002175 -0.000000827 -0.000003181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086103 RMS 0.000025993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049074 RMS 0.000008458 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03918 0.00068 0.00121 0.00213 0.00372 Eigenvalues --- 0.00510 0.01368 0.01411 0.01473 0.01492 Eigenvalues --- 0.01795 0.01980 0.02292 0.02353 0.02513 Eigenvalues --- 0.02900 0.03109 0.03312 0.03323 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12151 0.12715 0.15479 0.16199 Eigenvalues --- 0.16906 0.18892 0.23009 0.23905 0.25519 Eigenvalues --- 0.26021 0.27564 0.28225 0.29803 0.30385 Eigenvalues --- 0.30981 0.32065 0.33288 0.33982 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40711 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.57027 -0.55973 0.17370 -0.16945 -0.15024 D67 R13 D56 D54 D3 1 0.14614 0.13144 0.11880 -0.11346 0.10717 RFO step: Lambda0=7.418893461D-09 Lambda=-6.00647719D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081095 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62054 -0.00002 0.00000 -0.00039 -0.00039 2.62015 R2 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R3 2.05657 0.00000 0.00000 0.00004 0.00004 2.05660 R4 4.37224 0.00000 0.00000 0.00588 0.00588 4.37812 R5 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R6 2.86331 -0.00001 0.00000 -0.00027 -0.00027 2.86303 R7 2.62011 0.00003 0.00000 0.00038 0.00038 2.62049 R8 4.37920 -0.00002 0.00000 -0.00591 -0.00591 4.37329 R9 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R10 2.86299 0.00001 0.00000 0.00027 0.00027 2.86326 R11 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R12 2.03583 -0.00001 0.00000 -0.00016 -0.00016 2.03568 R13 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R14 2.63261 -0.00003 0.00000 -0.00069 -0.00069 2.63192 R15 2.03566 0.00001 0.00000 0.00015 0.00015 2.03581 R16 2.63185 -0.00001 0.00000 0.00063 0.00063 2.63249 R17 2.07031 0.00000 0.00000 -0.00006 -0.00006 2.07025 R18 2.07663 0.00000 0.00000 -0.00006 -0.00006 2.07658 R19 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R20 4.44445 0.00000 0.00000 0.00136 0.00136 4.44580 R21 2.07023 0.00001 0.00000 0.00009 0.00009 2.07032 R22 2.07658 0.00000 0.00000 0.00005 0.00005 2.07663 R23 4.44473 -0.00001 0.00000 0.00142 0.00142 4.44615 R24 2.69209 -0.00004 0.00000 -0.00030 -0.00030 2.69179 R25 2.69184 -0.00005 0.00000 0.00011 0.00011 2.69195 R26 2.07493 0.00000 0.00000 0.00002 0.00002 2.07496 R27 2.07615 0.00000 0.00000 -0.00001 -0.00001 2.07614 A1 2.06715 0.00002 0.00000 0.00044 0.00044 2.06759 A2 2.09950 -0.00001 0.00000 -0.00019 -0.00019 2.09931 A3 2.09058 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A4 1.72805 0.00000 0.00000 -0.00123 -0.00123 1.72682 A5 2.08073 0.00000 0.00000 0.00022 0.00022 2.08095 A6 2.09831 0.00001 0.00000 0.00065 0.00064 2.09895 A7 1.73931 -0.00001 0.00000 -0.00021 -0.00021 1.73910 A8 1.63667 0.00000 0.00000 -0.00121 -0.00121 1.63545 A9 2.01625 0.00000 0.00000 0.00032 0.00032 2.01656 A10 1.72666 0.00000 0.00000 0.00116 0.00116 1.72782 A11 2.08099 0.00000 0.00000 -0.00025 -0.00026 2.08073 A12 2.09905 0.00000 0.00000 -0.00057 -0.00058 2.09847 A13 1.73924 0.00001 0.00000 0.00005 0.00005 1.73929 A14 1.63513 0.00000 0.00000 0.00127 0.00127 1.63640 A15 2.01658 0.00000 0.00000 -0.00027 -0.00027 2.01631 A16 2.06767 -0.00002 0.00000 -0.00045 -0.00045 2.06721 A17 2.09050 0.00001 0.00000 0.00007 0.00007 2.09057 A18 2.09927 0.00001 0.00000 0.00019 0.00019 2.09947 A19 1.54533 -0.00001 0.00000 -0.00211 -0.00211 1.54322 A20 1.86509 -0.00001 0.00000 -0.00135 -0.00135 1.86374 A21 1.86573 0.00000 0.00000 -0.00036 -0.00036 1.86537 A22 2.21784 0.00000 0.00000 0.00109 0.00109 2.21893 A23 1.99417 0.00000 0.00000 0.00066 0.00066 1.99483 A24 1.90196 0.00000 0.00000 0.00066 0.00066 1.90262 A25 1.86353 0.00001 0.00000 0.00134 0.00134 1.86488 A26 1.54301 0.00000 0.00000 0.00193 0.00193 1.54493 A27 1.86534 0.00001 0.00000 0.00038 0.00038 1.86572 A28 2.21902 0.00000 0.00000 -0.00094 -0.00094 2.21808 A29 1.90272 -0.00002 0.00000 -0.00069 -0.00069 1.90203 A30 1.99492 0.00001 0.00000 -0.00065 -0.00065 1.99427 A31 1.91112 -0.00001 0.00000 -0.00001 -0.00001 1.91111 A32 1.87953 0.00000 0.00000 -0.00019 -0.00019 1.87934 A33 1.96748 0.00000 0.00000 0.00005 0.00005 1.96754 A34 1.84416 0.00000 0.00000 0.00014 0.00014 1.84430 A35 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A36 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A37 2.15619 -0.00001 0.00000 -0.00016 -0.00017 2.15602 A38 1.96758 0.00000 0.00000 -0.00008 -0.00008 1.96749 A39 1.91113 0.00000 0.00000 0.00005 0.00006 1.91119 A40 1.87926 0.00000 0.00000 0.00020 0.00020 1.87945 A41 1.94885 0.00000 0.00000 0.00004 0.00004 1.94889 A42 1.90731 0.00000 0.00000 -0.00006 -0.00006 1.90725 A43 1.84433 0.00000 0.00000 -0.00015 -0.00015 1.84418 A44 2.15573 0.00000 0.00000 0.00035 0.00034 2.15608 A45 1.86541 0.00001 0.00000 0.00017 0.00017 1.86558 A46 1.86555 0.00000 0.00000 -0.00009 -0.00009 1.86546 A47 1.87433 0.00001 0.00000 0.00004 0.00004 1.87437 A48 1.91606 0.00000 0.00000 0.00016 0.00016 1.91622 A49 1.91778 0.00000 0.00000 0.00020 0.00020 1.91797 A50 1.91624 -0.00001 0.00000 -0.00016 -0.00016 1.91608 A51 1.91801 0.00000 0.00000 -0.00022 -0.00022 1.91779 A52 1.92088 0.00000 0.00000 -0.00001 -0.00001 1.92088 A53 1.05457 0.00001 0.00000 -0.00034 -0.00034 1.05422 A54 1.82311 0.00000 0.00000 -0.00007 -0.00007 1.82303 A55 1.82347 0.00000 0.00000 -0.00053 -0.00053 1.82295 D1 -1.13896 -0.00001 0.00000 0.00017 0.00017 -1.13879 D2 -2.99694 0.00000 0.00000 0.00113 0.00113 -2.99581 D3 0.60216 -0.00001 0.00000 -0.00186 -0.00187 0.60030 D4 1.75933 0.00000 0.00000 0.00099 0.00100 1.76033 D5 -0.09865 0.00001 0.00000 0.00195 0.00195 -0.09670 D6 -2.78273 0.00000 0.00000 -0.00104 -0.00104 -2.78377 D7 -0.00095 0.00001 0.00000 0.00169 0.00169 0.00074 D8 2.89956 0.00001 0.00000 0.00086 0.00086 2.90042 D9 -2.90052 0.00001 0.00000 0.00089 0.00089 -2.89963 D10 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D11 -1.25594 0.00000 0.00000 -0.00031 -0.00031 -1.25624 D12 0.98666 0.00000 0.00000 -0.00020 -0.00020 0.98646 D13 3.02105 0.00000 0.00000 -0.00028 -0.00028 3.02077 D14 0.87145 0.00000 0.00000 -0.00050 -0.00050 0.87095 D15 3.11405 0.00000 0.00000 -0.00040 -0.00039 3.11365 D16 -1.13475 0.00000 0.00000 -0.00047 -0.00047 -1.13523 D17 2.90815 -0.00001 0.00000 -0.00048 -0.00048 2.90767 D18 -1.13244 -0.00001 0.00000 -0.00037 -0.00037 -1.13281 D19 0.90195 -0.00001 0.00000 -0.00045 -0.00045 0.90149 D20 -0.57087 0.00000 0.00000 0.00242 0.00242 -0.56845 D21 -2.75174 0.00000 0.00000 0.00238 0.00238 -2.74936 D22 1.53424 0.00000 0.00000 0.00243 0.00243 1.53667 D23 1.22182 0.00000 0.00000 0.00036 0.00036 1.22218 D24 -0.95906 0.00000 0.00000 0.00032 0.00032 -0.95873 D25 -2.95626 0.00000 0.00000 0.00036 0.00036 -2.95589 D26 3.01213 -0.00001 0.00000 -0.00044 -0.00044 3.01169 D27 0.83126 -0.00001 0.00000 -0.00048 -0.00048 0.83078 D28 -1.16594 -0.00001 0.00000 -0.00043 -0.00043 -1.16637 D29 1.13864 -0.00001 0.00000 0.00024 0.00024 1.13888 D30 -1.76062 0.00000 0.00000 0.00109 0.00109 -1.75953 D31 2.99573 0.00000 0.00000 0.00095 0.00095 2.99668 D32 0.09647 0.00001 0.00000 0.00180 0.00180 0.09827 D33 -0.59999 0.00000 0.00000 -0.00184 -0.00183 -0.60183 D34 2.78393 0.00000 0.00000 -0.00098 -0.00098 2.78295 D35 -0.98635 0.00000 0.00000 -0.00025 -0.00025 -0.98661 D36 1.25633 0.00000 0.00000 -0.00028 -0.00028 1.25605 D37 -3.02065 0.00001 0.00000 -0.00030 -0.00030 -3.02096 D38 -3.11357 0.00000 0.00000 -0.00035 -0.00035 -3.11392 D39 -0.87089 0.00000 0.00000 -0.00037 -0.00037 -0.87126 D40 1.13531 0.00001 0.00000 -0.00039 -0.00039 1.13492 D41 1.13292 0.00000 0.00000 -0.00036 -0.00036 1.13256 D42 -2.90758 0.00000 0.00000 -0.00038 -0.00038 -2.90796 D43 -0.90138 0.00001 0.00000 -0.00041 -0.00041 -0.90179 D44 2.74871 0.00000 0.00000 0.00239 0.00239 2.75110 D45 -1.53733 0.00000 0.00000 0.00244 0.00244 -1.53489 D46 0.56785 0.00000 0.00000 0.00239 0.00239 0.57023 D47 0.95846 0.00000 0.00000 0.00036 0.00036 0.95883 D48 2.95560 0.00000 0.00000 0.00042 0.00042 2.95602 D49 -1.22240 0.00000 0.00000 0.00036 0.00036 -1.22204 D50 -0.83105 -0.00001 0.00000 -0.00029 -0.00029 -0.83134 D51 1.16609 -0.00001 0.00000 -0.00023 -0.00023 1.16586 D52 -3.01191 -0.00001 0.00000 -0.00029 -0.00029 -3.01220 D53 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00003 D54 -1.76394 -0.00001 0.00000 -0.00315 -0.00315 -1.76709 D55 2.00923 0.00001 0.00000 0.00091 0.00091 2.01014 D56 1.76764 -0.00001 0.00000 -0.00333 -0.00333 1.76431 D57 0.00378 -0.00002 0.00000 -0.00659 -0.00659 -0.00282 D58 -2.50624 0.00000 0.00000 -0.00253 -0.00253 -2.50877 D59 -2.01028 0.00000 0.00000 0.00091 0.00091 -2.00937 D60 2.50904 -0.00001 0.00000 -0.00235 -0.00235 2.50670 D61 -0.00097 0.00001 0.00000 0.00171 0.00171 0.00074 D62 -1.91076 -0.00001 0.00000 -0.00023 -0.00023 -1.91099 D63 2.69372 0.00000 0.00000 0.00214 0.00214 2.69586 D64 0.09903 -0.00001 0.00000 -0.00167 -0.00167 0.09736 D65 1.91066 0.00000 0.00000 0.00036 0.00036 1.91102 D66 -0.09747 -0.00001 0.00000 -0.00107 -0.00107 -0.09854 D67 -2.69641 0.00001 0.00000 0.00253 0.00253 -2.69388 D68 -1.77179 0.00000 0.00000 0.00213 0.00213 -1.76966 D69 2.49161 0.00000 0.00000 0.00228 0.00228 2.49389 D70 0.41980 0.00000 0.00000 0.00218 0.00218 0.42197 D71 0.00162 0.00000 0.00000 -0.00254 -0.00254 -0.00091 D72 2.16178 -0.00001 0.00000 -0.00249 -0.00249 2.15929 D73 -2.08735 0.00000 0.00000 -0.00269 -0.00269 -2.09004 D74 -2.15849 0.00001 0.00000 -0.00254 -0.00254 -2.16103 D75 0.00167 0.00000 0.00000 -0.00250 -0.00250 -0.00083 D76 2.03572 0.00000 0.00000 -0.00270 -0.00270 2.03302 D77 2.09085 0.00000 0.00000 -0.00272 -0.00272 2.08813 D78 -2.03217 0.00000 0.00000 -0.00268 -0.00268 -2.03485 D79 0.00188 0.00000 0.00000 -0.00287 -0.00287 -0.00100 D80 -0.45456 0.00000 0.00000 -0.00107 -0.00107 -0.45562 D81 1.26735 0.00000 0.00000 -0.00170 -0.00170 1.26565 D82 1.76935 0.00000 0.00000 0.00168 0.00168 1.77103 D83 -0.42233 0.00000 0.00000 0.00172 0.00172 -0.42061 D84 -2.49427 0.00000 0.00000 0.00186 0.00186 -2.49241 D85 0.45567 0.00000 0.00000 -0.00067 -0.00067 0.45501 D86 -1.26561 0.00000 0.00000 -0.00080 -0.00080 -1.26641 D87 0.15700 0.00000 0.00000 0.00004 0.00005 0.15705 D88 2.23960 0.00000 0.00000 -0.00004 -0.00004 2.23956 D89 -1.92869 0.00000 0.00000 0.00018 0.00018 -1.92851 D90 -0.15760 0.00000 0.00000 0.00101 0.00101 -0.15659 D91 -2.24007 0.00000 0.00000 0.00088 0.00088 -2.23919 D92 1.92794 0.00001 0.00000 0.00114 0.00114 1.92908 D93 0.48298 0.00001 0.00000 0.00018 0.00018 0.48315 D94 1.57589 0.00001 0.00000 -0.00028 -0.00028 1.57562 D95 -1.57583 0.00000 0.00000 0.00015 0.00015 -1.57568 D96 -0.48291 0.00000 0.00000 -0.00031 -0.00031 -0.48322 D97 2.59497 0.00000 0.00000 0.00050 0.00050 2.59547 D98 -2.59529 0.00001 0.00000 0.00004 0.00004 -2.59525 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003269 0.001800 NO RMS Displacement 0.000811 0.001200 YES Predicted change in Energy=-2.966172D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118698 -0.702554 -0.657782 2 6 0 -1.177269 -1.364510 0.115506 3 6 0 -1.175030 1.364523 0.117405 4 6 0 -2.118001 0.705200 -0.656574 5 6 0 0.739965 -0.693681 -0.998839 6 1 0 0.459123 -1.343037 -1.811181 7 6 0 0.739675 0.695529 -0.997081 8 1 0 0.460651 1.346137 -1.809140 9 1 0 -1.072380 2.444768 0.024567 10 1 0 -1.075199 -2.444584 0.020205 11 6 0 -0.729477 0.777705 1.441368 12 1 0 0.253386 1.181492 1.708056 13 1 0 -1.419412 1.140126 2.216077 14 6 0 -0.730082 -0.780465 1.440005 15 1 0 0.252714 -1.185510 1.705173 16 1 0 -1.419554 -1.143666 2.214797 17 8 0 1.823345 1.147835 -0.247632 18 8 0 1.822812 -1.148118 -0.250051 19 6 0 2.432209 -0.000843 0.334461 20 1 0 3.508694 -0.000938 0.118064 21 1 0 2.266179 -0.002051 1.420488 22 1 0 -2.683171 1.246668 -1.412730 23 1 0 -2.684394 -1.242114 -1.414933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386524 0.000000 3 C 2.400882 2.729034 0.000000 4 C 1.407755 2.400996 1.386703 0.000000 5 C 2.878950 2.316800 3.024799 3.200310 0.000000 6 H 2.895809 2.527917 3.704157 3.488547 1.077235 7 C 3.200009 3.025936 2.314244 2.877908 1.389211 8 H 3.489385 3.706030 2.527324 2.896318 2.212569 9 H 3.386151 3.811807 1.089075 2.140882 3.765875 10 H 2.140847 1.089064 3.811654 3.386238 2.720098 11 C 2.920195 2.558811 1.515174 2.516867 3.206064 12 H 3.843645 3.326427 2.145704 3.382574 3.328711 13 H 3.484759 3.277840 2.124736 2.988196 4.285025 14 C 2.516950 1.515052 2.558950 2.920473 2.848952 15 H 3.382366 2.145678 3.325978 3.843556 2.791235 16 H 2.989163 2.124734 3.278697 3.485815 3.897879 17 O 4.373999 3.930322 3.028277 3.987151 2.264775 18 O 3.987515 3.030008 3.928797 4.373793 1.392751 19 C 4.710382 3.864694 3.863096 4.710102 2.263052 20 H 5.723787 4.880326 4.878704 5.723494 3.064837 21 H 4.902760 3.926399 3.925235 4.902594 2.942928 22 H 2.165189 3.379570 2.151672 1.088291 3.956528 23 H 1.088308 2.151429 3.379467 2.165165 3.492871 6 7 8 9 10 6 H 0.000000 7 C 2.212967 0.000000 8 H 2.689176 1.077305 0.000000 9 H 4.479168 2.717930 2.630524 0.000000 10 H 2.630879 3.766822 4.480503 4.889355 0.000000 11 C 4.060713 2.848016 3.507895 2.214499 3.538696 12 H 4.335967 2.791129 3.527143 2.487500 4.214547 13 H 5.090560 3.896628 4.447410 2.573954 4.217876 14 C 3.507265 3.205953 4.061678 3.538751 2.214549 15 H 3.525928 3.328306 4.336229 4.214170 2.487516 16 H 4.447209 4.284982 5.091794 4.218352 2.574334 17 O 3.241949 1.393052 2.081963 3.184549 4.623718 18 O 2.082011 2.265011 3.241536 4.622379 3.186272 19 C 3.209101 2.263318 3.208804 4.284763 4.286319 20 H 3.850077 3.065302 3.849583 5.193886 5.195483 21 H 3.937941 2.943037 3.938025 4.368237 4.369389 22 H 4.091375 3.491761 3.170277 2.468991 4.273665 23 H 3.170000 3.956427 4.092158 4.273623 2.468819 11 12 13 14 15 11 C 0.000000 12 H 1.095530 0.000000 13 H 1.098879 1.748728 0.000000 14 C 1.558171 2.210959 2.183148 0.000000 15 H 2.210997 2.367004 2.909572 1.095565 0.000000 16 H 2.183132 2.908930 2.283792 1.098903 1.748698 17 O 3.083280 2.508111 4.072517 3.617520 3.424154 18 O 3.617163 3.424086 4.672244 3.083622 2.507890 19 C 3.439133 2.834069 4.435907 3.439494 2.834165 20 H 4.507716 3.810937 5.476305 4.508038 3.810975 21 H 3.095547 2.352617 3.939684 3.095786 2.352799 22 H 3.490376 4.285665 3.844045 4.007733 4.925062 23 H 4.007471 4.925189 4.523216 3.490433 4.285425 16 17 18 19 20 16 H 0.000000 17 O 4.672358 0.000000 18 O 4.072890 2.295954 0.000000 19 C 4.435965 1.424432 1.424520 0.000000 20 H 5.476289 2.072152 2.072130 1.098020 0.000000 21 H 3.939396 2.073876 2.073823 1.098645 1.800042 22 H 4.524309 4.655740 5.233613 5.547618 6.499157 23 H 3.845055 5.233943 4.656254 5.548041 6.499610 21 22 23 21 H 0.000000 22 H 5.838021 0.000000 23 H 5.838282 2.488783 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109816 -0.702712 -0.727516 2 6 0 -1.195088 -1.364563 0.077266 3 6 0 -1.193037 1.364470 0.079025 4 6 0 -2.109223 0.705042 -0.726396 5 6 0 0.758758 -0.693728 -0.971557 6 1 0 0.505621 -1.343161 -1.792893 7 6 0 0.758347 0.695482 -0.969918 8 1 0 0.506958 1.346014 -1.791014 9 1 0 -1.087351 2.444713 -0.010368 10 1 0 -1.089799 -2.444640 -0.014437 11 6 0 -0.792555 0.777775 1.417366 12 1 0 0.180693 1.181630 1.717158 13 1 0 -1.508350 1.140223 2.168234 14 6 0 -0.793044 -0.780395 1.416105 15 1 0 0.180225 -1.185373 1.714441 16 1 0 -1.508346 -1.143569 2.167129 17 8 0 1.815991 1.147897 -0.184231 18 8 0 1.815644 -1.148056 -0.186486 19 6 0 2.404842 -0.000707 0.418239 20 1 0 3.488038 -0.000768 0.238427 21 1 0 2.202124 -0.001840 1.498020 22 1 0 -2.648483 1.246425 -1.501303 23 1 0 -2.649518 -1.242357 -1.503350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100921 1.0126356 0.9485730 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5173951679 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS\exo_TS_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001144 0.000008 0.000270 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668837 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044597 0.000015293 -0.000014047 2 6 0.000060773 -0.000012804 -0.000010883 3 6 -0.000036401 -0.000015295 0.000009758 4 6 0.000036912 -0.000001593 0.000010532 5 6 -0.000076467 -0.000025365 0.000030644 6 1 0.000018816 -0.000000554 -0.000017554 7 6 0.000066363 0.000014088 -0.000016378 8 1 -0.000013887 -0.000001108 0.000011756 9 1 0.000010176 -0.000002010 -0.000008035 10 1 -0.000017611 -0.000003129 0.000007205 11 6 -0.000001682 0.000005431 -0.000006268 12 1 0.000014991 0.000003636 -0.000008192 13 1 0.000000636 -0.000000174 0.000001805 14 6 -0.000004891 0.000002499 0.000028061 15 1 0.000001262 -0.000001839 -0.000022478 16 1 0.000005619 0.000002145 0.000000922 17 8 -0.000007872 -0.000020200 0.000013626 18 8 0.000020671 0.000026473 -0.000000668 19 6 -0.000021042 0.000005837 -0.000013102 20 1 -0.000000007 0.000005414 -0.000000589 21 1 -0.000012473 0.000000542 0.000005423 22 1 0.000002044 0.000000649 -0.000002714 23 1 -0.000001332 0.000002066 0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076467 RMS 0.000020064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031619 RMS 0.000005888 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00091 0.00116 0.00219 0.00475 Eigenvalues --- 0.00520 0.01369 0.01408 0.01470 0.01492 Eigenvalues --- 0.01790 0.01988 0.02301 0.02351 0.02527 Eigenvalues --- 0.02899 0.03115 0.03311 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05448 0.05457 0.06147 0.06463 Eigenvalues --- 0.08227 0.08331 0.08878 0.09344 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15486 0.16204 Eigenvalues --- 0.16908 0.18904 0.23031 0.23912 0.25531 Eigenvalues --- 0.26020 0.27567 0.28227 0.29803 0.30386 Eigenvalues --- 0.30981 0.32066 0.33292 0.33989 0.35162 Eigenvalues --- 0.35184 0.36042 0.36145 0.38807 0.38923 Eigenvalues --- 0.40742 0.40980 0.43197 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56512 0.56468 -0.17167 0.17133 0.15007 D67 R13 D56 D54 D3 1 -0.14985 -0.13127 -0.11581 0.11536 -0.10622 RFO step: Lambda0=4.534569002D-09 Lambda=-3.19566441D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062584 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62015 0.00003 0.00000 0.00015 0.00015 2.62030 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R4 4.37812 -0.00001 0.00000 -0.00239 -0.00239 4.37573 R5 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R6 2.86303 0.00001 0.00000 0.00013 0.00013 2.86316 R7 2.62049 -0.00002 0.00000 -0.00018 -0.00018 2.62031 R8 4.37329 0.00000 0.00000 0.00274 0.00274 4.37603 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 2.86326 -0.00001 0.00000 -0.00010 -0.00010 2.86316 R11 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R12 2.03568 0.00001 0.00000 0.00007 0.00007 2.03575 R13 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R14 2.63192 0.00000 0.00000 0.00028 0.00028 2.63220 R15 2.03581 -0.00001 0.00000 -0.00006 -0.00006 2.03575 R16 2.63249 -0.00001 0.00000 -0.00029 -0.00029 2.63220 R17 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R18 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R19 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R20 4.44580 -0.00001 0.00000 -0.00466 -0.00466 4.44114 R21 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07028 R22 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R23 4.44615 0.00000 0.00000 -0.00470 -0.00470 4.44144 R24 2.69179 -0.00002 0.00000 0.00001 0.00001 2.69180 R25 2.69195 -0.00001 0.00000 -0.00017 -0.00017 2.69179 R26 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 R27 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 A1 2.06759 -0.00001 0.00000 -0.00018 -0.00018 2.06741 A2 2.09931 0.00001 0.00000 0.00008 0.00008 2.09939 A3 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A4 1.72682 0.00000 0.00000 0.00056 0.00056 1.72738 A5 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08083 A6 2.09895 0.00000 0.00000 -0.00021 -0.00021 2.09874 A7 1.73910 0.00001 0.00000 0.00012 0.00012 1.73922 A8 1.63545 0.00000 0.00000 0.00037 0.00037 1.63583 A9 2.01656 0.00000 0.00000 -0.00014 -0.00014 2.01642 A10 1.72782 0.00000 0.00000 -0.00048 -0.00048 1.72734 A11 2.08073 0.00000 0.00000 0.00008 0.00008 2.08081 A12 2.09847 0.00001 0.00000 0.00032 0.00032 2.09880 A13 1.73929 -0.00001 0.00000 0.00002 0.00002 1.73931 A14 1.63640 0.00000 0.00000 -0.00071 -0.00071 1.63569 A15 2.01631 0.00000 0.00000 0.00011 0.00011 2.01643 A16 2.06721 0.00001 0.00000 0.00021 0.00021 2.06742 A17 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A18 2.09947 -0.00001 0.00000 -0.00009 -0.00009 2.09938 A19 1.54322 0.00001 0.00000 0.00097 0.00097 1.54419 A20 1.86374 0.00001 0.00000 0.00058 0.00058 1.86431 A21 1.86537 0.00001 0.00000 0.00015 0.00015 1.86551 A22 2.21893 0.00000 0.00000 -0.00042 -0.00042 2.21851 A23 1.99483 0.00001 0.00000 -0.00031 -0.00031 1.99452 A24 1.90262 -0.00001 0.00000 -0.00034 -0.00034 1.90229 A25 1.86488 -0.00001 0.00000 -0.00059 -0.00059 1.86428 A26 1.54493 0.00000 0.00000 -0.00078 -0.00078 1.54415 A27 1.86572 0.00000 0.00000 -0.00017 -0.00017 1.86555 A28 2.21808 0.00000 0.00000 0.00046 0.00046 2.21854 A29 1.90203 0.00001 0.00000 0.00025 0.00025 1.90227 A30 1.99427 0.00000 0.00000 0.00026 0.00026 1.99453 A31 1.91111 0.00000 0.00000 -0.00014 -0.00014 1.91097 A32 1.87934 0.00000 0.00000 0.00015 0.00015 1.87949 A33 1.96754 0.00000 0.00000 -0.00003 -0.00003 1.96751 A34 1.84430 0.00000 0.00000 -0.00003 -0.00002 1.84427 A35 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A37 2.15602 0.00000 0.00000 -0.00021 -0.00021 2.15581 A38 1.96749 0.00000 0.00000 0.00003 0.00003 1.96753 A39 1.91119 0.00000 0.00000 -0.00016 -0.00016 1.91102 A40 1.87945 0.00000 0.00000 -0.00001 -0.00001 1.87944 A41 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A42 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A43 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A44 2.15608 0.00000 0.00000 -0.00043 -0.00043 2.15565 A45 1.86558 0.00000 0.00000 -0.00012 -0.00012 1.86546 A46 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 A47 1.87437 0.00000 0.00000 -0.00005 -0.00005 1.87432 A48 1.91622 0.00000 0.00000 -0.00007 -0.00007 1.91615 A49 1.91797 0.00000 0.00000 -0.00008 -0.00008 1.91789 A50 1.91608 0.00000 0.00000 0.00007 0.00007 1.91615 A51 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A52 1.92088 0.00000 0.00000 0.00004 0.00004 1.92091 A53 1.05422 0.00000 0.00000 0.00126 0.00126 1.05548 A54 1.82303 0.00000 0.00000 0.00077 0.00077 1.82380 A55 1.82295 0.00000 0.00000 0.00097 0.00097 1.82392 D1 -1.13879 0.00001 0.00000 -0.00007 -0.00007 -1.13886 D2 -2.99581 0.00000 0.00000 -0.00053 -0.00053 -2.99635 D3 0.60030 0.00000 0.00000 0.00067 0.00067 0.60097 D4 1.76033 0.00000 0.00000 -0.00039 -0.00039 1.75994 D5 -0.09670 -0.00001 0.00000 -0.00085 -0.00085 -0.09754 D6 -2.78377 0.00000 0.00000 0.00035 0.00035 -2.78342 D7 0.00074 -0.00001 0.00000 -0.00073 -0.00073 0.00001 D8 2.90042 0.00000 0.00000 -0.00033 -0.00033 2.90009 D9 -2.89963 0.00000 0.00000 -0.00042 -0.00042 -2.90005 D10 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D11 -1.25624 0.00000 0.00000 0.00004 0.00004 -1.25620 D12 0.98646 0.00000 0.00000 0.00007 0.00007 0.98653 D13 3.02077 -0.00001 0.00000 0.00004 0.00004 3.02080 D14 0.87095 0.00000 0.00000 0.00011 0.00011 0.87106 D15 3.11365 0.00000 0.00000 0.00014 0.00014 3.11380 D16 -1.13523 -0.00001 0.00000 0.00011 0.00011 -1.13512 D17 2.90767 0.00000 0.00000 0.00007 0.00007 2.90774 D18 -1.13281 0.00001 0.00000 0.00010 0.00010 -1.13271 D19 0.90149 -0.00001 0.00000 0.00007 0.00007 0.90156 D20 -0.56845 0.00000 0.00000 -0.00091 -0.00091 -0.56936 D21 -2.74936 0.00000 0.00000 -0.00084 -0.00084 -2.75020 D22 1.53667 0.00000 0.00000 -0.00086 -0.00086 1.53581 D23 1.22218 0.00000 0.00000 -0.00007 -0.00007 1.22211 D24 -0.95873 0.00000 0.00000 0.00001 0.00001 -0.95873 D25 -2.95589 0.00000 0.00000 -0.00002 -0.00002 -2.95591 D26 3.01169 0.00001 0.00000 0.00024 0.00024 3.01193 D27 0.83078 0.00001 0.00000 0.00031 0.00031 0.83109 D28 -1.16637 0.00001 0.00000 0.00029 0.00029 -1.16609 D29 1.13888 0.00001 0.00000 -0.00012 -0.00012 1.13876 D30 -1.75953 0.00000 0.00000 -0.00053 -0.00053 -1.76006 D31 2.99668 0.00000 0.00000 -0.00037 -0.00037 2.99631 D32 0.09827 0.00000 0.00000 -0.00078 -0.00078 0.09750 D33 -0.60183 0.00000 0.00000 0.00094 0.00094 -0.60089 D34 2.78295 0.00000 0.00000 0.00053 0.00053 2.78348 D35 -0.98661 0.00000 0.00000 0.00013 0.00013 -0.98648 D36 1.25605 0.00000 0.00000 0.00021 0.00021 1.25627 D37 -3.02096 0.00000 0.00000 0.00022 0.00022 -3.02074 D38 -3.11392 0.00000 0.00000 0.00018 0.00018 -3.11374 D39 -0.87126 0.00000 0.00000 0.00026 0.00026 -0.87100 D40 1.13492 0.00000 0.00000 0.00027 0.00027 1.13518 D41 1.13256 0.00001 0.00000 0.00022 0.00022 1.13278 D42 -2.90796 0.00000 0.00000 0.00030 0.00030 -2.90766 D43 -0.90179 0.00000 0.00000 0.00031 0.00031 -0.90148 D44 2.75110 0.00000 0.00000 -0.00123 -0.00123 2.74987 D45 -1.53489 0.00000 0.00000 -0.00125 -0.00125 -1.53614 D46 0.57023 0.00000 0.00000 -0.00117 -0.00117 0.56906 D47 0.95883 0.00000 0.00000 -0.00030 -0.00030 0.95852 D48 2.95602 0.00000 0.00000 -0.00032 -0.00032 2.95570 D49 -1.22204 0.00000 0.00000 -0.00024 -0.00024 -1.22228 D50 -0.83134 0.00000 0.00000 0.00002 0.00001 -0.83132 D51 1.16586 0.00000 0.00000 0.00000 0.00000 1.16585 D52 -3.01220 0.00000 0.00000 0.00008 0.00008 -3.01213 D53 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D54 -1.76709 0.00001 0.00000 0.00128 0.00128 -1.76582 D55 2.01014 -0.00001 0.00000 -0.00043 -0.00044 2.00970 D56 1.76431 0.00001 0.00000 0.00153 0.00153 1.76584 D57 -0.00282 0.00002 0.00000 0.00286 0.00286 0.00004 D58 -2.50877 0.00001 0.00000 0.00115 0.00115 -2.50762 D59 -2.00937 -0.00001 0.00000 -0.00035 -0.00035 -2.00972 D60 2.50670 0.00000 0.00000 0.00097 0.00097 2.50767 D61 0.00074 -0.00001 0.00000 -0.00074 -0.00074 0.00000 D62 -1.91099 0.00000 0.00000 0.00089 0.00089 -1.91010 D63 2.69586 -0.00001 0.00000 -0.00019 -0.00019 2.69568 D64 0.09736 0.00001 0.00000 0.00148 0.00148 0.09883 D65 1.91102 0.00000 0.00000 -0.00095 -0.00095 1.91007 D66 -0.09854 0.00001 0.00000 -0.00029 -0.00029 -0.09883 D67 -2.69388 0.00000 0.00000 -0.00184 -0.00184 -2.69572 D68 -1.76966 0.00000 0.00000 -0.00177 -0.00176 -1.77143 D69 2.49389 0.00000 0.00000 -0.00186 -0.00186 2.49203 D70 0.42197 0.00000 0.00000 -0.00187 -0.00187 0.42011 D71 -0.00091 0.00000 0.00000 0.00110 0.00110 0.00019 D72 2.15929 0.00000 0.00000 0.00092 0.00092 2.16021 D73 -2.09004 0.00000 0.00000 0.00108 0.00108 -2.08896 D74 -2.16103 0.00000 0.00000 0.00127 0.00127 -2.15977 D75 -0.00083 0.00000 0.00000 0.00109 0.00109 0.00026 D76 2.03302 0.00000 0.00000 0.00124 0.00124 2.03426 D77 2.08813 0.00000 0.00000 0.00127 0.00127 2.08941 D78 -2.03485 0.00000 0.00000 0.00110 0.00110 -2.03376 D79 -0.00100 0.00000 0.00000 0.00125 0.00125 0.00025 D80 -0.45562 0.00000 0.00000 0.00132 0.00132 -0.45431 D81 1.26565 0.00000 0.00000 0.00225 0.00225 1.26790 D82 1.77103 0.00000 0.00000 0.00010 0.00010 1.77114 D83 -0.42061 0.00001 0.00000 0.00017 0.00017 -0.42044 D84 -2.49241 0.00001 0.00000 0.00006 0.00006 -2.49235 D85 0.45501 0.00000 0.00000 -0.00056 -0.00056 0.45445 D86 -1.26641 0.00000 0.00000 -0.00116 -0.00116 -1.26757 D87 0.15705 0.00000 0.00000 0.00119 0.00119 0.15824 D88 2.23956 0.00000 0.00000 0.00120 0.00120 2.24076 D89 -1.92851 0.00000 0.00000 0.00115 0.00115 -1.92736 D90 -0.15659 0.00000 0.00000 -0.00164 -0.00164 -0.15824 D91 -2.23919 0.00000 0.00000 -0.00157 -0.00157 -2.24076 D92 1.92908 0.00000 0.00000 -0.00172 -0.00172 1.92736 D93 0.48315 0.00000 0.00000 -0.00079 -0.00079 0.48236 D94 1.57562 0.00000 0.00000 0.00080 0.00080 1.57641 D95 -1.57568 -0.00001 0.00000 -0.00074 -0.00074 -1.57642 D96 -0.48322 0.00000 0.00000 0.00085 0.00085 -0.48237 D97 2.59547 -0.00001 0.00000 -0.00091 -0.00091 2.59456 D98 -2.59525 0.00000 0.00000 0.00068 0.00068 -2.59457 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004169 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-1.575144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118610 -0.702599 -0.657730 2 6 0 -1.176481 -1.364266 0.115094 3 6 0 -1.175706 1.364789 0.117756 4 6 0 -2.118213 0.705155 -0.656350 5 6 0 0.739588 -0.693933 -0.998923 6 1 0 0.459458 -1.343049 -1.811750 7 6 0 0.740068 0.695286 -0.997596 8 1 0 0.460360 1.346171 -1.809154 9 1 0 -1.073138 2.445022 0.024739 10 1 0 -1.074521 -2.444375 0.020000 11 6 0 -0.729016 0.777938 1.441259 12 1 0 0.254110 1.181773 1.706967 13 1 0 -1.418161 1.140289 2.216715 14 6 0 -0.729603 -0.780238 1.439785 15 1 0 0.253158 -1.185302 1.704980 16 1 0 -1.419219 -1.143529 2.214382 17 8 0 1.823555 1.147501 -0.248115 18 8 0 1.822758 -1.148344 -0.250311 19 6 0 2.431495 -0.001195 0.334920 20 1 0 3.508247 -0.001364 0.119965 21 1 0 2.263973 -0.002177 1.420741 22 1 0 -2.683666 1.246569 -1.412344 23 1 0 -2.684348 -1.242210 -1.414800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386603 0.000000 3 C 2.400946 2.729057 0.000000 4 C 1.407755 2.400935 1.386606 0.000000 5 C 2.878503 2.315535 3.025502 3.200286 0.000000 6 H 2.896269 2.527742 3.705287 3.489195 1.077270 7 C 3.200255 3.025392 2.315694 2.878597 1.389220 8 H 3.489172 3.705192 2.527853 2.896360 2.212796 9 H 3.386192 3.811760 1.089071 2.140841 3.766550 10 H 2.140846 1.089070 3.811761 3.386189 2.719051 11 C 2.920397 2.558902 1.515120 2.516968 3.205885 12 H 3.843494 3.326103 2.145568 3.382358 3.328033 13 H 3.485585 3.278417 2.124809 2.988966 4.284925 14 C 2.516930 1.515121 2.558888 2.920344 2.848380 15 H 3.382407 2.145607 3.326244 3.843579 2.790905 16 H 2.988745 2.124772 3.278232 3.485302 3.897168 17 O 4.373937 3.929518 3.029298 3.987463 2.264858 18 O 3.987362 3.029122 3.929644 4.373966 1.392899 19 C 4.709647 3.863131 3.863286 4.709713 2.263090 20 H 5.723466 4.878955 4.879119 5.723538 3.065459 21 H 4.900782 3.923866 3.923999 4.900835 2.942287 22 H 2.165176 3.379517 2.151540 1.088299 3.956657 23 H 1.088299 2.151543 3.379523 2.165176 3.492406 6 7 8 9 10 6 H 0.000000 7 C 2.212781 0.000000 8 H 2.689222 1.077271 0.000000 9 H 4.480070 2.719275 2.631017 0.000000 10 H 2.630840 3.766392 4.479944 4.889399 0.000000 11 C 4.061174 2.848343 3.507519 2.214524 3.538736 12 H 4.335696 2.790607 3.525999 2.487423 4.214269 13 H 5.091263 3.897150 4.447342 2.574127 4.218230 14 C 3.507578 3.205921 4.061185 3.538738 2.214522 15 H 3.526306 3.328305 4.335945 4.214442 2.487398 16 H 4.447357 4.284924 5.091195 4.218058 2.574166 17 O 3.241691 1.392898 2.081973 3.185724 4.623019 18 O 2.081967 2.264867 3.241716 4.623217 3.185434 19 C 3.209002 2.263098 3.209022 4.285165 4.284910 20 H 3.850553 3.065466 3.850580 5.194512 5.194234 21 H 3.937412 2.942295 3.937421 4.367369 4.367144 22 H 4.092051 3.492547 3.170533 2.468866 4.273643 23 H 3.170372 3.956587 4.091995 4.273635 2.468885 11 12 13 14 15 11 C 0.000000 12 H 1.095546 0.000000 13 H 1.098886 1.748730 0.000000 14 C 1.558177 2.211010 2.183153 0.000000 15 H 2.211002 2.367076 2.909219 1.095547 0.000000 16 H 2.183149 2.909387 2.283820 1.098887 1.748737 17 O 3.083210 2.507324 4.072366 3.617154 3.423843 18 O 3.617116 3.423600 4.672004 3.083257 2.507623 19 C 3.438004 2.832478 4.434411 3.438048 2.832725 20 H 4.506388 3.808910 5.474416 4.506433 3.809146 21 H 3.093055 2.350152 3.936613 3.093096 2.350310 22 H 3.490462 4.285420 3.844850 4.007611 4.925103 23 H 4.007668 4.925004 4.524095 3.490430 4.285464 16 17 18 19 20 16 H 0.000000 17 O 4.672077 0.000000 18 O 4.072487 2.295847 0.000000 19 C 4.434558 1.424439 1.424432 0.000000 20 H 5.474582 2.072091 2.072086 1.097998 0.000000 21 H 3.936808 2.073840 2.073833 1.098669 1.800066 22 H 4.523775 4.656210 5.233908 5.547497 6.499623 23 H 3.844640 5.233839 4.656055 5.547386 6.499495 21 22 23 21 H 0.000000 22 H 5.836513 0.000000 23 H 5.836425 2.488781 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109594 -0.703994 -0.726622 2 6 0 -1.193942 -1.364522 0.078333 3 6 0 -1.194123 1.364534 0.078144 4 6 0 -2.109691 0.703761 -0.726711 5 6 0 0.758508 -0.694676 -0.970926 6 1 0 0.506246 -1.344738 -1.792080 7 6 0 0.758503 0.694544 -0.971047 8 1 0 0.506207 1.344484 -1.792288 9 1 0 -1.088808 2.444705 -0.012488 10 1 0 -1.088481 -2.444694 -0.012119 11 6 0 -0.792282 0.779221 1.416620 12 1 0 0.181164 1.183678 1.715012 13 1 0 -1.507384 1.142137 2.167933 14 6 0 -0.792325 -0.778956 1.416768 15 1 0 0.181029 -1.183398 1.715488 16 1 0 -1.507638 -1.141683 2.167973 17 8 0 1.815869 1.147922 -0.185813 18 8 0 1.815874 -1.147924 -0.185616 19 6 0 2.404098 0.000048 0.418666 20 1 0 3.487507 0.000035 0.240265 21 1 0 2.199935 0.000139 1.498199 22 1 0 -2.649413 1.244187 -1.501975 23 1 0 -2.649222 -1.244593 -1.501830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100643 1.0127465 0.9486856 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5339742484 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\exo_TS\exo_TS_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000498 -0.000041 -0.000118 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668996 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002689 0.000000232 -0.000000259 2 6 0.000003065 0.000000324 0.000000218 3 6 -0.000002138 -0.000003845 -0.000001229 4 6 0.000002937 0.000001479 0.000004133 5 6 -0.000006766 -0.000002900 0.000000299 6 1 -0.000000650 -0.000000521 -0.000000430 7 6 0.000000749 0.000002266 -0.000001365 8 1 -0.000001161 -0.000000340 0.000000786 9 1 0.000000961 -0.000000260 -0.000001759 10 1 -0.000000973 -0.000000077 -0.000001405 11 6 -0.000000051 0.000001061 -0.000000371 12 1 0.000000679 0.000001010 0.000001727 13 1 -0.000000794 0.000000517 0.000000083 14 6 -0.000000347 -0.000000029 0.000003293 15 1 -0.000000030 -0.000001150 -0.000001776 16 1 0.000000935 -0.000000347 0.000001094 17 8 0.000001340 0.000002194 0.000001455 18 8 0.000002537 -0.000001420 -0.000000623 19 6 0.000001868 0.000000798 -0.000000660 20 1 -0.000000385 0.000000465 -0.000000207 21 1 -0.000000622 0.000000363 -0.000001869 22 1 0.000000873 -0.000000131 -0.000000750 23 1 0.000000664 0.000000310 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006766 RMS 0.000001661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003983 RMS 0.000000728 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03853 0.00091 0.00104 0.00219 0.00479 Eigenvalues --- 0.00514 0.01369 0.01410 0.01474 0.01492 Eigenvalues --- 0.01786 0.01988 0.02301 0.02350 0.02528 Eigenvalues --- 0.02898 0.03115 0.03309 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05448 0.05454 0.06142 0.06463 Eigenvalues --- 0.08227 0.08332 0.08880 0.09350 0.11188 Eigenvalues --- 0.11771 0.12156 0.12720 0.15486 0.16207 Eigenvalues --- 0.16908 0.18914 0.23057 0.23912 0.25531 Eigenvalues --- 0.26020 0.27571 0.28226 0.29803 0.30386 Eigenvalues --- 0.30980 0.32067 0.33296 0.33996 0.35162 Eigenvalues --- 0.35184 0.36042 0.36145 0.38807 0.38923 Eigenvalues --- 0.40743 0.40984 0.43196 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56511 0.56508 -0.17114 0.17109 0.14979 D67 R13 D54 D56 D33 1 -0.14978 -0.13089 0.11613 -0.11604 0.10649 RFO step: Lambda0=7.365847168D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006910 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37573 0.00000 0.00000 0.00014 0.00014 4.37587 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 4.37603 0.00000 0.00000 -0.00012 -0.00012 4.37590 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63220 0.00000 0.00000 0.00001 0.00001 2.63221 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44114 0.00000 0.00000 0.00010 0.00010 4.44125 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44144 0.00000 0.00000 -0.00029 -0.00029 4.44115 R24 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A4 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72735 A5 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08081 A6 2.09874 0.00000 0.00000 0.00003 0.00003 2.09878 A7 1.73922 0.00000 0.00000 0.00001 0.00001 1.73924 A8 1.63583 0.00000 0.00000 -0.00005 -0.00005 1.63578 A9 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A10 1.72734 0.00000 0.00000 0.00001 0.00001 1.72735 A11 2.08081 0.00000 0.00000 0.00000 0.00000 2.08082 A12 2.09880 0.00000 0.00000 -0.00003 -0.00003 2.09877 A13 1.73931 0.00000 0.00000 -0.00006 -0.00006 1.73925 A14 1.63569 0.00000 0.00000 0.00009 0.00009 1.63578 A15 2.01643 0.00000 0.00000 0.00001 0.00001 2.01643 A16 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A20 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86430 A21 1.86551 0.00000 0.00000 0.00005 0.00005 1.86556 A22 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A25 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A26 1.54415 0.00000 0.00000 -0.00001 -0.00001 1.54414 A27 1.86555 0.00000 0.00000 0.00001 0.00001 1.86556 A28 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A29 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A30 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A31 1.91097 0.00000 0.00000 0.00003 0.00003 1.91100 A32 1.87949 0.00000 0.00000 -0.00003 -0.00003 1.87946 A33 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84428 A35 1.94893 0.00000 0.00000 0.00000 0.00000 1.94892 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A37 2.15581 0.00000 0.00000 -0.00014 -0.00014 2.15567 A38 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96751 A39 1.91102 0.00000 0.00000 -0.00003 -0.00003 1.91100 A40 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A41 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A43 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A44 2.15565 0.00000 0.00000 0.00006 0.00006 2.15571 A45 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86545 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05548 0.00000 0.00000 0.00003 0.00003 1.05552 A54 1.82380 0.00000 0.00000 0.00015 0.00015 1.82395 A55 1.82392 0.00000 0.00000 0.00004 0.00004 1.82395 D1 -1.13886 0.00000 0.00000 0.00003 0.00003 -1.13883 D2 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D3 0.60097 0.00000 0.00000 -0.00004 -0.00004 0.60093 D4 1.75994 0.00000 0.00000 -0.00001 -0.00001 1.75993 D5 -0.09754 0.00000 0.00000 0.00001 0.00001 -0.09754 D6 -2.78342 0.00000 0.00000 -0.00008 -0.00008 -2.78350 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.90009 0.00000 0.00000 -0.00006 -0.00006 2.90003 D9 -2.90005 0.00000 0.00000 0.00003 0.00003 -2.90002 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -1.25620 0.00000 0.00000 -0.00001 -0.00001 -1.25622 D12 0.98653 0.00000 0.00000 -0.00001 -0.00001 0.98652 D13 3.02080 0.00000 0.00000 0.00000 0.00000 3.02080 D14 0.87106 0.00000 0.00000 -0.00004 -0.00004 0.87103 D15 3.11380 0.00000 0.00000 -0.00003 -0.00003 3.11376 D16 -1.13512 0.00000 0.00000 -0.00003 -0.00003 -1.13514 D17 2.90774 0.00000 0.00000 -0.00003 -0.00003 2.90771 D18 -1.13271 0.00000 0.00000 -0.00003 -0.00003 -1.13274 D19 0.90156 0.00000 0.00000 -0.00002 -0.00002 0.90154 D20 -0.56936 0.00000 0.00000 0.00015 0.00015 -0.56921 D21 -2.75020 0.00000 0.00000 0.00017 0.00017 -2.75003 D22 1.53581 0.00000 0.00000 0.00017 0.00017 1.53598 D23 1.22211 0.00000 0.00000 0.00009 0.00009 1.22220 D24 -0.95873 0.00000 0.00000 0.00010 0.00010 -0.95862 D25 -2.95591 0.00000 0.00000 0.00011 0.00011 -2.95580 D26 3.01193 0.00000 0.00000 0.00008 0.00008 3.01201 D27 0.83109 0.00000 0.00000 0.00009 0.00009 0.83119 D28 -1.16609 0.00000 0.00000 0.00010 0.00010 -1.16599 D29 1.13876 0.00000 0.00000 0.00006 0.00006 1.13882 D30 -1.76006 0.00000 0.00000 0.00011 0.00011 -1.75995 D31 2.99631 0.00000 0.00000 -0.00001 -0.00001 2.99630 D32 0.09750 0.00000 0.00000 0.00004 0.00004 0.09754 D33 -0.60089 0.00000 0.00000 -0.00005 -0.00005 -0.60094 D34 2.78348 0.00000 0.00000 0.00001 0.00001 2.78349 D35 -0.98648 0.00000 0.00000 -0.00003 -0.00003 -0.98650 D36 1.25627 0.00000 0.00000 -0.00004 -0.00004 1.25623 D37 -3.02074 0.00000 0.00000 -0.00005 -0.00005 -3.02079 D38 -3.11374 0.00000 0.00000 -0.00002 -0.00002 -3.11376 D39 -0.87100 0.00000 0.00000 -0.00003 -0.00003 -0.87102 D40 1.13518 0.00000 0.00000 -0.00004 -0.00004 1.13515 D41 1.13278 0.00000 0.00000 -0.00003 -0.00003 1.13275 D42 -2.90766 0.00000 0.00000 -0.00004 -0.00004 -2.90771 D43 -0.90148 0.00000 0.00000 -0.00005 -0.00005 -0.90153 D44 2.74987 0.00000 0.00000 0.00018 0.00018 2.75005 D45 -1.53614 0.00000 0.00000 0.00018 0.00018 -1.53596 D46 0.56906 0.00000 0.00000 0.00016 0.00016 0.56922 D47 0.95852 0.00000 0.00000 0.00013 0.00013 0.95865 D48 2.95570 0.00000 0.00000 0.00013 0.00013 2.95583 D49 -1.22228 0.00000 0.00000 0.00010 0.00010 -1.22218 D50 -0.83132 0.00000 0.00000 0.00015 0.00015 -0.83117 D51 1.16585 0.00000 0.00000 0.00015 0.00015 1.16600 D52 -3.01213 0.00000 0.00000 0.00012 0.00012 -3.01200 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -1.76582 0.00000 0.00000 0.00002 0.00002 -1.76580 D55 2.00970 0.00000 0.00000 0.00003 0.00003 2.00974 D56 1.76584 0.00000 0.00000 -0.00005 -0.00005 1.76579 D57 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D58 -2.50762 0.00000 0.00000 -0.00003 -0.00003 -2.50765 D59 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D60 2.50767 0.00000 0.00000 -0.00003 -0.00003 2.50764 D61 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D62 -1.91010 0.00000 0.00000 0.00007 0.00007 -1.91002 D63 2.69568 0.00000 0.00000 0.00010 0.00010 2.69578 D64 0.09883 0.00000 0.00000 0.00008 0.00008 0.09891 D65 1.91007 0.00000 0.00000 -0.00004 -0.00004 1.91003 D66 -0.09883 0.00000 0.00000 -0.00006 -0.00006 -0.09889 D67 -2.69572 0.00000 0.00000 -0.00004 -0.00004 -2.69576 D68 -1.77143 0.00000 0.00000 0.00018 0.00018 -1.77125 D69 2.49203 0.00000 0.00000 0.00020 0.00020 2.49223 D70 0.42011 0.00000 0.00000 0.00021 0.00021 0.42032 D71 0.00019 0.00000 0.00000 -0.00020 -0.00020 -0.00001 D72 2.16021 0.00000 0.00000 -0.00024 -0.00024 2.15998 D73 -2.08896 0.00000 0.00000 -0.00023 -0.00023 -2.08920 D74 -2.15977 0.00000 0.00000 -0.00024 -0.00024 -2.16001 D75 0.00026 0.00000 0.00000 -0.00028 -0.00028 -0.00002 D76 2.03426 0.00000 0.00000 -0.00028 -0.00028 2.03399 D77 2.08941 0.00000 0.00000 -0.00024 -0.00024 2.08917 D78 -2.03376 0.00000 0.00000 -0.00028 -0.00028 -2.03403 D79 0.00025 0.00000 0.00000 -0.00028 -0.00028 -0.00002 D80 -0.45431 0.00000 0.00000 -0.00012 -0.00012 -0.45442 D81 1.26790 0.00000 0.00000 -0.00015 -0.00015 1.26775 D82 1.77114 0.00000 0.00000 0.00011 0.00011 1.77125 D83 -0.42044 0.00000 0.00000 0.00014 0.00014 -0.42030 D84 -2.49235 0.00000 0.00000 0.00013 0.00013 -2.49222 D85 0.45445 0.00000 0.00000 -0.00003 -0.00003 0.45442 D86 -1.26757 0.00000 0.00000 -0.00019 -0.00019 -1.26776 D87 0.15824 0.00000 0.00000 0.00011 0.00011 0.15834 D88 2.24076 0.00000 0.00000 0.00011 0.00011 2.24087 D89 -1.92736 0.00000 0.00000 0.00012 0.00012 -1.92725 D90 -0.15824 0.00000 0.00000 -0.00012 -0.00012 -0.15835 D91 -2.24076 0.00000 0.00000 -0.00012 -0.00012 -2.24088 D92 1.92736 0.00000 0.00000 -0.00013 -0.00013 1.92724 D93 0.48236 0.00000 0.00000 -0.00004 -0.00004 0.48232 D94 1.57641 0.00000 0.00000 0.00003 0.00003 1.57644 D95 -1.57642 0.00000 0.00000 -0.00003 -0.00003 -1.57645 D96 -0.48237 0.00000 0.00000 0.00003 0.00003 -0.48234 D97 2.59456 0.00000 0.00000 -0.00003 -0.00003 2.59453 D98 -2.59457 0.00000 0.00000 0.00003 0.00003 -2.59454 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000346 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-1.485878D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 2.3155 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,22) 1.0883 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0773 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3892 -DE/DX = 0.0 ! ! R14 R(5,18) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R16 R(7,17) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0955 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5582 -DE/DX = 0.0 ! ! R20 R(12,21) 2.3502 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0955 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0989 -DE/DX = 0.0 ! ! R23 R(15,21) 2.3503 -DE/DX = 0.0 ! ! R24 R(17,19) 1.4244 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4244 -DE/DX = 0.0 ! ! R26 R(19,20) 1.098 -DE/DX = 0.0 ! ! R27 R(19,21) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4536 -DE/DX = 0.0 ! ! A2 A(2,1,23) 120.2862 -DE/DX = 0.0 ! ! A3 A(4,1,23) 119.7792 -DE/DX = 0.0 ! ! A4 A(1,2,5) 98.9718 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.2226 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.2492 -DE/DX = 0.0 ! ! A7 A(5,2,10) 99.6502 -DE/DX = 0.0 ! ! A8 A(5,2,14) 93.726 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.5326 -DE/DX = 0.0 ! ! A10 A(4,3,7) 98.9693 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.2219 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.2521 -DE/DX = 0.0 ! ! A13 A(7,3,9) 99.6551 -DE/DX = 0.0 ! ! A14 A(7,3,11) 93.718 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.5328 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4543 -DE/DX = 0.0 ! ! A17 A(1,4,22) 119.7792 -DE/DX = 0.0 ! ! A18 A(3,4,22) 120.2857 -DE/DX = 0.0 ! ! A19 A(2,5,6) 88.4754 -DE/DX = 0.0 ! ! A20 A(2,5,7) 106.8173 -DE/DX = 0.0 ! ! A21 A(2,5,18) 106.8861 -DE/DX = 0.0 ! ! A22 A(6,5,7) 127.1114 -DE/DX = 0.0 ! ! A23 A(6,5,18) 114.2776 -DE/DX = 0.0 ! ! A24 A(7,5,18) 108.9929 -DE/DX = 0.0 ! ! A25 A(3,7,5) 106.8154 -DE/DX = 0.0 ! ! A26 A(3,7,8) 88.4735 -DE/DX = 0.0 ! ! A27 A(3,7,17) 106.888 -DE/DX = 0.0 ! ! A28 A(5,7,8) 127.113 -DE/DX = 0.0 ! ! A29 A(5,7,17) 108.9923 -DE/DX = 0.0 ! ! A30 A(8,7,17) 114.2781 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.4907 -DE/DX = 0.0 ! ! A32 A(3,11,13) 107.687 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.7302 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.669 -DE/DX = 0.0 ! ! A35 A(12,11,14) 111.6652 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.2794 -DE/DX = 0.0 ! ! A37 A(11,12,21) 123.5188 -DE/DX = 0.0 ! ! A38 A(2,14,11) 112.731 -DE/DX = 0.0 ! ! A39 A(2,14,15) 109.4936 -DE/DX = 0.0 ! ! A40 A(2,14,16) 107.684 -DE/DX = 0.0 ! ! A41 A(11,14,15) 111.6644 -DE/DX = 0.0 ! ! A42 A(11,14,16) 109.279 -DE/DX = 0.0 ! ! A43 A(15,14,16) 105.6694 -DE/DX = 0.0 ! ! A44 A(14,15,21) 123.5096 -DE/DX = 0.0 ! ! A45 A(7,17,19) 106.8828 -DE/DX = 0.0 ! ! A46 A(5,18,19) 106.8825 -DE/DX = 0.0 ! ! A47 A(17,19,18) 107.3906 -DE/DX = 0.0 ! ! A48 A(17,19,20) 109.7872 -DE/DX = 0.0 ! ! A49 A(17,19,21) 109.887 -DE/DX = 0.0 ! ! A50 A(18,19,20) 109.7873 -DE/DX = 0.0 ! ! A51 A(18,19,21) 109.887 -DE/DX = 0.0 ! ! A52 A(20,19,21) 110.0602 -DE/DX = 0.0 ! ! A53 A(12,21,15) 60.4748 -DE/DX = 0.0 ! ! A54 A(12,21,19) 104.4962 -DE/DX = 0.0 ! ! A55 A(15,21,19) 104.5026 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -65.252 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.6779 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 34.4328 -DE/DX = 0.0 ! ! D4 D(23,1,2,5) 100.8371 -DE/DX = 0.0 ! ! D5 D(23,1,2,10) -5.5888 -DE/DX = 0.0 ! ! D6 D(23,1,2,14) -159.4781 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0007 -DE/DX = 0.0 ! ! D8 D(2,1,4,22) 166.163 -DE/DX = 0.0 ! ! D9 D(23,1,4,3) -166.1608 -DE/DX = 0.0 ! ! D10 D(23,1,4,22) 0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -71.9751 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 56.5241 -DE/DX = 0.0 ! ! D13 D(1,2,5,18) 173.0793 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) 49.9082 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.4073 -DE/DX = 0.0 ! ! D16 D(10,2,5,18) -65.0374 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 166.6012 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -64.8996 -DE/DX = 0.0 ! ! D19 D(14,2,5,18) 51.6556 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -32.6219 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -157.5746 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 87.9953 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 70.0217 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -54.9309 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -169.361 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.5708 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.6182 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.8119 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 65.2461 -DE/DX = 0.0 ! ! D30 D(7,3,4,22) -100.8438 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.676 -DE/DX = 0.0 ! ! D32 D(9,3,4,22) 5.5861 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -34.4285 -DE/DX = 0.0 ! ! D34 D(11,3,4,22) 159.4815 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -56.5209 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 71.9788 -DE/DX = 0.0 ! ! D37 D(4,3,7,17) -173.0755 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.4041 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) -49.9044 -DE/DX = 0.0 ! ! D40 D(9,3,7,17) 65.0413 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 64.9036 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -166.5967 -DE/DX = 0.0 ! ! D43 D(11,3,7,17) -51.651 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 157.5558 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -88.0144 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 32.6048 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 54.9193 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 169.3491 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -70.0316 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.6313 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.7985 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.5822 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) -0.001 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) -101.1739 -DE/DX = 0.0 ! ! D55 D(2,5,7,17) 115.1474 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) 101.1753 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.0024 -DE/DX = 0.0 ! ! D58 D(6,5,7,17) -143.6763 -DE/DX = 0.0 ! ! D59 D(18,5,7,3) -115.1484 -DE/DX = 0.0 ! ! D60 D(18,5,7,8) 143.6787 -DE/DX = 0.0 ! ! D61 D(18,5,7,17) 0.0 -DE/DX = 0.0 ! ! D62 D(2,5,18,19) -109.4404 -DE/DX = 0.0 ! ! D63 D(6,5,18,19) 154.4508 -DE/DX = 0.0 ! ! D64 D(7,5,18,19) 5.6626 -DE/DX = 0.0 ! ! D65 D(3,7,17,19) 109.439 -DE/DX = 0.0 ! ! D66 D(5,7,17,19) -5.6625 -DE/DX = 0.0 ! ! D67 D(8,7,17,19) -154.4533 -DE/DX = 0.0 ! ! D68 D(3,11,12,21) -101.4953 -DE/DX = 0.0 ! ! D69 D(13,11,12,21) 142.7827 -DE/DX = 0.0 ! ! D70 D(14,11,12,21) 24.0704 -DE/DX = 0.0 ! ! D71 D(3,11,14,2) 0.0109 -DE/DX = 0.0 ! ! D72 D(3,11,14,15) 123.7711 -DE/DX = 0.0 ! ! D73 D(3,11,14,16) -119.6888 -DE/DX = 0.0 ! ! D74 D(12,11,14,2) -123.7456 -DE/DX = 0.0 ! ! D75 D(12,11,14,15) 0.0147 -DE/DX = 0.0 ! ! D76 D(12,11,14,16) 116.5547 -DE/DX = 0.0 ! ! D77 D(13,11,14,2) 119.7141 -DE/DX = 0.0 ! ! D78 D(13,11,14,15) -116.5256 -DE/DX = 0.0 ! ! D79 D(13,11,14,16) 0.0144 -DE/DX = 0.0 ! ! D80 D(11,12,21,15) -26.0299 -DE/DX = 0.0 ! ! D81 D(11,12,21,19) 72.6454 -DE/DX = 0.0 ! ! D82 D(2,14,15,21) 101.4787 -DE/DX = 0.0 ! ! D83 D(11,14,15,21) -24.0895 -DE/DX = 0.0 ! ! D84 D(16,14,15,21) -142.8013 -DE/DX = 0.0 ! ! D85 D(14,15,21,12) 26.038 -DE/DX = 0.0 ! ! D86 D(14,15,21,19) -72.6263 -DE/DX = 0.0 ! ! D87 D(7,17,19,18) 9.0663 -DE/DX = 0.0 ! ! D88 D(7,17,19,20) 128.3861 -DE/DX = 0.0 ! ! D89 D(7,17,19,21) -110.4297 -DE/DX = 0.0 ! ! D90 D(5,18,19,17) -9.0663 -DE/DX = 0.0 ! ! D91 D(5,18,19,20) -128.3861 -DE/DX = 0.0 ! ! D92 D(5,18,19,21) 110.4298 -DE/DX = 0.0 ! ! D93 D(17,19,21,12) 27.6372 -DE/DX = 0.0 ! ! D94 D(17,19,21,15) 90.3219 -DE/DX = 0.0 ! ! D95 D(18,19,21,12) -90.3224 -DE/DX = 0.0 ! ! D96 D(18,19,21,15) -27.6377 -DE/DX = 0.0 ! ! D97 D(20,19,21,12) 148.6574 -DE/DX = 0.0 ! ! D98 D(20,19,21,15) -148.6579 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118610 -0.702599 -0.657730 2 6 0 -1.176481 -1.364266 0.115094 3 6 0 -1.175706 1.364789 0.117756 4 6 0 -2.118213 0.705155 -0.656350 5 6 0 0.739588 -0.693933 -0.998923 6 1 0 0.459458 -1.343049 -1.811750 7 6 0 0.740068 0.695286 -0.997596 8 1 0 0.460360 1.346171 -1.809154 9 1 0 -1.073138 2.445022 0.024739 10 1 0 -1.074521 -2.444375 0.020000 11 6 0 -0.729016 0.777938 1.441259 12 1 0 0.254110 1.181773 1.706967 13 1 0 -1.418161 1.140289 2.216715 14 6 0 -0.729603 -0.780238 1.439785 15 1 0 0.253158 -1.185302 1.704980 16 1 0 -1.419219 -1.143529 2.214382 17 8 0 1.823555 1.147501 -0.248115 18 8 0 1.822758 -1.148344 -0.250311 19 6 0 2.431495 -0.001195 0.334920 20 1 0 3.508247 -0.001364 0.119965 21 1 0 2.263973 -0.002177 1.420741 22 1 0 -2.683666 1.246569 -1.412344 23 1 0 -2.684348 -1.242210 -1.414800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386603 0.000000 3 C 2.400946 2.729057 0.000000 4 C 1.407755 2.400935 1.386606 0.000000 5 C 2.878503 2.315535 3.025502 3.200286 0.000000 6 H 2.896269 2.527742 3.705287 3.489195 1.077270 7 C 3.200255 3.025392 2.315694 2.878597 1.389220 8 H 3.489172 3.705192 2.527853 2.896360 2.212796 9 H 3.386192 3.811760 1.089071 2.140841 3.766550 10 H 2.140846 1.089070 3.811761 3.386189 2.719051 11 C 2.920397 2.558902 1.515120 2.516968 3.205885 12 H 3.843494 3.326103 2.145568 3.382358 3.328033 13 H 3.485585 3.278417 2.124809 2.988966 4.284925 14 C 2.516930 1.515121 2.558888 2.920344 2.848380 15 H 3.382407 2.145607 3.326244 3.843579 2.790905 16 H 2.988745 2.124772 3.278232 3.485302 3.897168 17 O 4.373937 3.929518 3.029298 3.987463 2.264858 18 O 3.987362 3.029122 3.929644 4.373966 1.392899 19 C 4.709647 3.863131 3.863286 4.709713 2.263090 20 H 5.723466 4.878955 4.879119 5.723538 3.065459 21 H 4.900782 3.923866 3.923999 4.900835 2.942287 22 H 2.165176 3.379517 2.151540 1.088299 3.956657 23 H 1.088299 2.151543 3.379523 2.165176 3.492406 6 7 8 9 10 6 H 0.000000 7 C 2.212781 0.000000 8 H 2.689222 1.077271 0.000000 9 H 4.480070 2.719275 2.631017 0.000000 10 H 2.630840 3.766392 4.479944 4.889399 0.000000 11 C 4.061174 2.848343 3.507519 2.214524 3.538736 12 H 4.335696 2.790607 3.525999 2.487423 4.214269 13 H 5.091263 3.897150 4.447342 2.574127 4.218230 14 C 3.507578 3.205921 4.061185 3.538738 2.214522 15 H 3.526306 3.328305 4.335945 4.214442 2.487398 16 H 4.447357 4.284924 5.091195 4.218058 2.574166 17 O 3.241691 1.392898 2.081973 3.185724 4.623019 18 O 2.081967 2.264867 3.241716 4.623217 3.185434 19 C 3.209002 2.263098 3.209022 4.285165 4.284910 20 H 3.850553 3.065466 3.850580 5.194512 5.194234 21 H 3.937412 2.942295 3.937421 4.367369 4.367144 22 H 4.092051 3.492547 3.170533 2.468866 4.273643 23 H 3.170372 3.956587 4.091995 4.273635 2.468885 11 12 13 14 15 11 C 0.000000 12 H 1.095546 0.000000 13 H 1.098886 1.748730 0.000000 14 C 1.558177 2.211010 2.183153 0.000000 15 H 2.211002 2.367076 2.909219 1.095547 0.000000 16 H 2.183149 2.909387 2.283820 1.098887 1.748737 17 O 3.083210 2.507324 4.072366 3.617154 3.423843 18 O 3.617116 3.423600 4.672004 3.083257 2.507623 19 C 3.438004 2.832478 4.434411 3.438048 2.832725 20 H 4.506388 3.808910 5.474416 4.506433 3.809146 21 H 3.093055 2.350152 3.936613 3.093096 2.350310 22 H 3.490462 4.285420 3.844850 4.007611 4.925103 23 H 4.007668 4.925004 4.524095 3.490430 4.285464 16 17 18 19 20 16 H 0.000000 17 O 4.672077 0.000000 18 O 4.072487 2.295847 0.000000 19 C 4.434558 1.424439 1.424432 0.000000 20 H 5.474582 2.072091 2.072086 1.097998 0.000000 21 H 3.936808 2.073840 2.073833 1.098669 1.800066 22 H 4.523775 4.656210 5.233908 5.547497 6.499623 23 H 3.844640 5.233839 4.656055 5.547386 6.499495 21 22 23 21 H 0.000000 22 H 5.836513 0.000000 23 H 5.836425 2.488781 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109594 -0.703994 -0.726622 2 6 0 -1.193942 -1.364522 0.078333 3 6 0 -1.194123 1.364534 0.078144 4 6 0 -2.109691 0.703761 -0.726711 5 6 0 0.758508 -0.694676 -0.970926 6 1 0 0.506246 -1.344738 -1.792080 7 6 0 0.758503 0.694544 -0.971047 8 1 0 0.506207 1.344484 -1.792288 9 1 0 -1.088808 2.444705 -0.012488 10 1 0 -1.088481 -2.444694 -0.012119 11 6 0 -0.792282 0.779221 1.416620 12 1 0 0.181164 1.183678 1.715012 13 1 0 -1.507384 1.142137 2.167933 14 6 0 -0.792325 -0.778956 1.416768 15 1 0 0.181029 -1.183398 1.715488 16 1 0 -1.507638 -1.141683 2.167973 17 8 0 1.815869 1.147922 -0.185813 18 8 0 1.815874 -1.147924 -0.185616 19 6 0 2.404098 0.000048 0.418666 20 1 0 3.487507 0.000035 0.240265 21 1 0 2.199935 0.000139 1.498199 22 1 0 -2.649413 1.244187 -1.501975 23 1 0 -2.649222 -1.244593 -1.501830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100643 1.0127465 0.9486856 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27990 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80389 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00087 -0.00079 0.00019 0.00040 0.00110 7 3PX 0.00036 -0.00030 0.00024 -0.00002 0.00054 8 3PY 0.00027 0.00003 0.00025 -0.00017 0.00035 9 3PZ 0.00025 -0.00014 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 16 2 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00010 -0.00011 0.00012 -0.00041 0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00087 0.00076 -0.00079 0.00149 -0.00368 22 3PX -0.00005 -0.00012 -0.00019 0.00090 -0.00076 23 3PY -0.00040 0.00028 -0.00067 0.00037 -0.00137 24 3PZ -0.00008 -0.00022 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00022 32 2S -0.00015 -0.00004 0.00012 -0.00041 -0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00114 0.00015 -0.00079 0.00147 0.00369 37 3PX -0.00003 -0.00013 -0.00019 0.00090 0.00076 38 3PY -0.00049 0.00000 0.00067 -0.00036 -0.00137 39 3PZ -0.00005 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 47 2S 0.00011 0.00003 -0.00007 -0.00010 -0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 49 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 51 3S -0.00116 -0.00017 0.00019 0.00041 -0.00110 52 3PX -0.00046 -0.00005 0.00024 -0.00002 -0.00054 53 3PY 0.00020 -0.00018 -0.00025 0.00017 0.00035 54 3PZ -0.00028 0.00002 0.00019 -0.00007 -0.00057 55 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 60 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 61 5 C 1S -0.00001 0.00001 -0.00012 0.70341 -0.70099 62 2S -0.00009 0.00030 -0.00038 0.03467 -0.03554 63 2PX -0.00016 0.00021 0.00006 0.00041 -0.00036 64 2PY 0.00005 -0.00014 -0.00014 -0.00024 -0.00010 65 2PZ -0.00012 0.00017 0.00002 0.00060 -0.00067 66 3S 0.00130 -0.00185 0.00089 -0.00720 0.01898 67 3PX 0.00083 -0.00073 0.00066 0.00005 0.00024 68 3PY -0.00025 0.00059 0.00057 0.00046 0.00480 69 3PZ 0.00078 -0.00057 0.00080 -0.00081 0.00264 70 4XX -0.00009 0.00009 0.00007 -0.00640 0.00610 71 4YY -0.00014 0.00004 -0.00003 -0.00646 0.00588 72 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 73 4XY 0.00002 -0.00008 0.00004 -0.00009 -0.00002 74 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 75 4YZ 0.00001 -0.00007 0.00000 0.00007 -0.00001 76 6 H 1S 0.00000 0.00012 0.00006 -0.00026 0.00012 77 2S 0.00009 0.00009 0.00039 0.00140 -0.00070 78 7 C 1S 0.00001 0.00000 -0.00012 0.70065 0.70375 79 2S 0.00024 0.00020 -0.00038 0.03453 0.03567 80 2PX 0.00025 0.00009 0.00006 0.00041 0.00036 81 2PY 0.00012 0.00009 0.00014 0.00024 -0.00010 82 2PZ 0.00020 0.00007 0.00002 0.00060 0.00067 83 3S -0.00211 -0.00081 0.00089 -0.00712 -0.01901 84 3PX -0.00110 -0.00014 0.00066 0.00005 -0.00024 85 3PY -0.00054 -0.00035 -0.00057 -0.00048 0.00480 86 3PZ -0.00097 -0.00003 0.00080 -0.00080 -0.00265 87 4XX 0.00012 0.00002 0.00007 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0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 4XX 0.00335 177 4YY -0.00041 0.00343 178 4ZZ -0.00055 -0.00046 0.00350 179 4XY 0.00000 0.00000 0.00000 0.00248 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00106 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00896 -0.00137 -0.00146 0.00000 0.00049 183 2S 0.00902 -0.00240 -0.00536 0.00000 0.00008 184 21 H 1S -0.00142 -0.00145 0.00894 0.00000 0.00061 185 2S -0.00569 -0.00314 0.01031 0.00000 0.00010 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YZ 0.00274 182 20 H 1S 0.00000 0.22350 183 2S 0.00000 0.11454 0.16573 184 21 H 1S 0.00000 -0.00073 -0.01185 0.22401 185 2S 0.00000 -0.01284 -0.04733 0.12138 0.19877 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.21693 187 2S 0.11783 0.17164 188 23 H 1S -0.00001 -0.00093 0.21693 189 2S -0.00093 -0.00553 0.11783 0.17164 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32196 8 3PY 0.20204 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61236 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68244 36 3S 0.59619 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25796 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74796 50 2PZ 0.68315 51 3S 0.50002 52 3PX 0.32197 53 3PY 0.20202 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00154 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 C 1S 1.99219 62 2S 0.70394 63 2PX 0.59317 64 2PY 0.75710 65 2PZ 0.65429 66 3S 0.49498 67 3PX 0.25385 68 3PY 0.17399 69 3PZ 0.26762 70 4XX -0.00742 71 4YY 0.00527 72 4ZZ -0.00003 73 4XY 0.01112 74 4XZ 0.01091 75 4YZ 0.01425 76 6 H 1S 0.52971 77 2S 0.30213 78 7 C 1S 1.99219 79 2S 0.70394 80 2PX 0.59317 81 2PY 0.75708 82 2PZ 0.65430 83 3S 0.49498 84 3PX 0.25386 85 3PY 0.17399 86 3PZ 0.26762 87 4XX -0.00743 88 4YY 0.00526 89 4ZZ -0.00003 90 4XY 0.01112 91 4XZ 0.01091 92 4YZ 0.01425 93 8 H 1S 0.52970 94 2S 0.30213 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.53359 98 2S 0.34361 99 11 C 1S 1.99220 100 2S 0.68132 101 2PX 0.72499 102 2PY 0.68460 103 2PZ 0.69614 104 3S 0.58935 105 3PX 0.33284 106 3PY 0.27010 107 3PZ 0.28727 108 4XX 0.00505 109 4YY -0.00217 110 4ZZ -0.00062 111 4XY 0.00716 112 4XZ 0.00968 113 4YZ 0.00762 114 12 H 1S 0.53199 115 2S 0.32147 116 13 H 1S 0.52953 117 2S 0.32409 118 14 C 1S 1.99220 119 2S 0.68132 120 2PX 0.72499 121 2PY 0.68460 122 2PZ 0.69614 123 3S 0.58934 124 3PX 0.33283 125 3PY 0.27009 126 3PZ 0.28728 127 4XX 0.00505 128 4YY -0.00217 129 4ZZ -0.00062 130 4XY 0.00716 131 4XZ 0.00969 132 4YZ 0.00762 133 15 H 1S 0.53199 134 2S 0.32148 135 16 H 1S 0.52953 136 2S 0.32409 137 17 O 1S 1.99234 138 2S 0.89932 139 2PX 0.93697 140 2PY 0.96357 141 2PZ 1.01235 142 3S 1.00625 143 3PX 0.52122 144 3PY 0.55961 145 3PZ 0.56878 146 4XX 0.00128 147 4YY -0.00122 148 4ZZ -0.00484 149 4XY 0.00766 150 4XZ 0.00371 151 4YZ 0.00696 152 18 O 1S 1.99234 153 2S 0.89932 154 2PX 0.93697 155 2PY 0.96356 156 2PZ 1.01237 157 3S 1.00625 158 3PX 0.52122 159 3PY 0.55959 160 3PZ 0.56879 161 4XX 0.00128 162 4YY -0.00122 163 4ZZ -0.00484 164 4XY 0.00765 165 4XZ 0.00371 166 4YZ 0.00696 167 19 C 1S 1.99193 168 2S 0.70992 169 2PX 0.73002 170 2PY 0.53059 171 2PZ 0.72492 172 3S 0.45533 173 3PX 0.24765 174 3PY 0.09849 175 3PZ 0.23700 176 4XX 0.01406 177 4YY 0.00335 178 4ZZ 0.01373 179 4XY 0.01768 180 4XZ 0.00681 181 4YZ 0.01937 182 20 H 1S 0.54013 183 2S 0.30933 184 21 H 1S 0.54160 185 2S 0.31784 186 22 H 1S 0.53307 187 2S 0.35110 188 23 H 1S 0.53307 189 2S 0.35110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906256 0.553405 -0.043944 0.509928 -0.016902 -0.004215 2 C 0.553405 4.999284 -0.022711 -0.043944 0.109665 -0.018630 3 C -0.043944 -0.022711 4.999253 0.553430 -0.006324 0.001041 4 C 0.509928 -0.043944 0.553430 4.906206 -0.022831 0.002106 5 C -0.016902 0.109665 -0.006324 -0.022831 4.923715 0.381032 6 H -0.004215 -0.018630 0.001041 0.002106 0.381032 0.540701 7 C -0.022838 -0.006324 0.109652 -0.016887 0.490222 -0.042178 8 H 0.002106 0.001041 -0.018623 -0.004214 -0.042178 -0.000192 9 H 0.007379 0.000137 0.361913 -0.042415 0.001099 -0.000034 10 H -0.042416 0.361914 0.000137 0.007379 -0.008904 -0.000381 11 C -0.031232 -0.033021 0.374478 -0.023519 -0.014419 0.000286 12 H 0.001074 0.001388 -0.033820 0.003492 0.000553 -0.000050 13 H 0.001687 0.002385 -0.039431 -0.005861 0.000341 0.000003 14 C -0.023518 0.374475 -0.033026 -0.031229 -0.004124 0.000461 15 H 0.003493 -0.033812 0.001390 0.001073 -0.010503 0.000522 16 H -0.005865 -0.039437 0.002383 0.001689 0.002065 -0.000059 17 O 0.000474 -0.000389 -0.010794 0.000580 -0.039177 0.002500 18 O 0.000580 -0.010799 -0.000388 0.000474 0.230646 -0.036733 19 C -0.000126 0.000260 0.000261 -0.000126 -0.058175 0.005649 20 H 0.000006 -0.000074 -0.000074 0.000006 0.003982 0.000081 21 H -0.000062 0.000715 0.000714 -0.000062 0.004888 -0.000394 22 H -0.051752 0.006077 -0.052126 0.367130 -0.000074 0.000020 23 H 0.367131 -0.052128 0.006077 -0.051750 0.000631 0.000298 7 8 9 10 11 12 1 C -0.022838 0.002106 0.007379 -0.042416 -0.031232 0.001074 2 C -0.006324 0.001041 0.000137 0.361914 -0.033021 0.001388 3 C 0.109652 -0.018623 0.361913 0.000137 0.374478 -0.033820 4 C -0.016887 -0.004214 -0.042415 0.007379 -0.023519 0.003492 5 C 0.490222 -0.042178 0.001099 -0.008904 -0.014419 0.000553 6 H -0.042178 -0.000192 -0.000034 -0.000381 0.000286 -0.000050 7 C 4.923717 0.381030 -0.008900 0.001100 -0.004117 -0.010513 8 H 0.381030 0.540693 -0.000379 -0.000034 0.000461 0.000522 9 H -0.008900 -0.000379 0.613634 -0.000004 -0.051200 -0.000665 10 H 0.001100 -0.000034 -0.000004 0.613632 0.005215 -0.000156 11 C -0.004117 0.000461 -0.051200 0.005215 5.060595 0.352743 12 H -0.010513 0.000522 -0.000665 -0.000156 0.352743 0.605950 13 H 0.002064 -0.000059 -0.000657 -0.000112 0.375819 -0.042570 14 C -0.014423 0.000286 0.005215 -0.051199 0.333679 -0.027675 15 H 0.000553 -0.000050 -0.000156 -0.000667 -0.027676 -0.012412 16 H 0.000341 0.000003 -0.000112 -0.000656 -0.034060 0.004405 17 O 0.230649 -0.036732 0.000523 -0.000011 -0.004501 0.013084 18 O -0.039176 0.002500 -0.000011 0.000524 0.000320 0.000124 19 C -0.058175 0.005649 -0.000038 -0.000038 -0.000448 -0.000292 20 H 0.003982 0.000081 0.000000 0.000000 0.000065 0.000259 21 H 0.004888 -0.000394 0.000009 0.000009 0.000523 -0.001805 22 H 0.000631 0.000298 -0.007995 -0.000145 0.005698 -0.000199 23 H -0.000074 0.000020 -0.000145 -0.007994 -0.000156 0.000017 13 14 15 16 17 18 1 C 0.001687 -0.023518 0.003493 -0.005865 0.000474 0.000580 2 C 0.002385 0.374475 -0.033812 -0.039437 -0.000389 -0.010799 3 C -0.039431 -0.033026 0.001390 0.002383 -0.010794 -0.000388 4 C -0.005861 -0.031229 0.001073 0.001689 0.000580 0.000474 5 C 0.000341 -0.004124 -0.010503 0.002065 -0.039177 0.230646 6 H 0.000003 0.000461 0.000522 -0.000059 0.002500 -0.036733 7 C 0.002064 -0.014423 0.000553 0.000341 0.230649 -0.039176 8 H -0.000059 0.000286 -0.000050 0.000003 -0.036732 0.002500 9 H -0.000657 0.005215 -0.000156 -0.000112 0.000523 -0.000011 10 H -0.000112 -0.051199 -0.000667 -0.000656 -0.000011 0.000524 11 C 0.375819 0.333679 -0.027676 -0.034060 -0.004501 0.000320 12 H -0.042570 -0.027675 -0.012412 0.004405 0.013084 0.000124 13 H 0.602097 -0.034061 0.004404 -0.012447 0.000029 -0.000028 14 C -0.034061 5.060581 0.352750 0.375820 0.000321 -0.004494 15 H 0.004404 0.352750 0.605942 -0.042567 0.000123 0.013074 16 H -0.012447 0.375820 -0.042567 0.602094 -0.000028 0.000029 17 O 0.000029 0.000321 0.000123 -0.000028 8.190562 -0.042486 18 O -0.000028 -0.004494 0.013074 0.000029 -0.042486 8.190572 19 C -0.000014 -0.000448 -0.000291 -0.000014 0.255652 0.255655 20 H -0.000002 0.000066 0.000259 -0.000002 -0.035471 -0.035472 21 H 0.000088 0.000521 -0.001802 0.000088 -0.050943 -0.050944 22 H -0.000050 -0.000156 0.000017 -0.000001 -0.000014 0.000001 23 H -0.000001 0.005698 -0.000199 -0.000050 0.000001 -0.000014 19 20 21 22 23 1 C -0.000126 0.000006 -0.000062 -0.051752 0.367131 2 C 0.000260 -0.000074 0.000715 0.006077 -0.052128 3 C 0.000261 -0.000074 0.000714 -0.052126 0.006077 4 C -0.000126 0.000006 -0.000062 0.367130 -0.051750 5 C -0.058175 0.003982 0.004888 -0.000074 0.000631 6 H 0.005649 0.000081 -0.000394 0.000020 0.000298 7 C -0.058175 0.003982 0.004888 0.000631 -0.000074 8 H 0.005649 0.000081 -0.000394 0.000298 0.000020 9 H -0.000038 0.000000 0.000009 -0.007995 -0.000145 10 H -0.000038 0.000000 0.000009 -0.000145 -0.007994 11 C -0.000448 0.000065 0.000523 0.005698 -0.000156 12 H -0.000292 0.000259 -0.001805 -0.000199 0.000017 13 H -0.000014 -0.000002 0.000088 -0.000050 -0.000001 14 C -0.000448 0.000066 0.000521 -0.000156 0.005698 15 H -0.000291 0.000259 -0.001802 0.000017 -0.000199 16 H -0.000014 -0.000002 0.000088 -0.000001 -0.000050 17 O 0.255652 -0.035471 -0.050943 -0.000014 0.000001 18 O 0.255655 -0.035472 -0.050944 0.000001 -0.000014 19 C 4.669067 0.366225 0.360621 0.000000 0.000000 20 H 0.366225 0.618300 -0.072753 0.000000 0.000000 21 H 0.360621 -0.072753 0.665536 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.624219 -0.007408 23 H 0.000000 0.000000 0.000000 -0.007408 0.624219 Mulliken charges: 1 1 C -0.110652 2 C -0.149476 3 C -0.149467 4 C -0.110654 5 C 0.074773 6 H 0.168164 7 C 0.074774 8 H 0.168164 9 H 0.122802 10 H 0.122807 11 C -0.285531 12 H 0.146544 13 H 0.146375 14 C -0.285518 15 H 0.146534 16 H 0.146381 17 O -0.473954 18 O -0.473956 19 C 0.199147 20 H 0.150534 21 H 0.140556 22 H 0.115828 23 H 0.115826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C -0.026665 4 C 0.005173 5 C 0.242937 7 C 0.242938 11 C 0.007388 14 C 0.007396 17 O -0.473954 18 O -0.473956 19 C 0.490237 Electronic spatial extent (au): = 1462.8723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0617 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5923 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5893 YY= -1.7851 ZZ= 3.3744 XY= 0.0000 XZ= 2.5923 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3318 YYY= -0.0011 ZZZ= -4.5898 XYY= -4.5858 XXY= 0.0010 XXZ= 2.3234 XZZ= 4.2929 YZZ= 0.0002 YYZ= -4.6297 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3410 YYYY= -454.0208 ZZZZ= -400.8091 XXXY= 0.0009 XXXZ= 25.2458 YYYX= -0.0016 YYYZ= 0.0009 ZZZX= -1.4220 ZZZY= -0.0016 XXYY= -270.3052 XXZZ= -230.4590 YYZZ= -137.0171 XXYZ= 0.0016 YYXZ= 2.4753 ZZXY= -0.0006 N-N= 6.505339742484D+02 E-N=-2.466036473964D+03 KE= 4.958567214364D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026215 2 O -19.176831 29.026288 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186435 15.890008 7 O -10.186414 15.884506 8 O -10.180369 15.882764 9 O -10.180193 15.889177 10 O -10.169364 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296508 13 O -1.013195 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721684 16 O -0.733695 1.473754 17 O -0.728677 1.513929 18 O -0.643758 1.895233 19 O -0.614529 1.756543 20 O -0.603988 1.457198 21 O -0.584676 1.408521 22 O -0.532374 1.336083 23 O -0.511539 1.178824 24 O -0.494177 0.996027 25 O -0.470196 1.352492 26 O -0.446712 1.573914 27 O -0.443553 1.142931 28 O -0.441047 1.573848 29 O -0.405579 1.357446 30 O -0.397903 1.212975 31 O -0.389634 1.719140 32 O -0.384147 1.292298 33 O -0.373289 1.575078 34 O -0.355257 2.366666 35 O -0.348818 1.413664 36 O -0.328580 1.796911 37 O -0.319424 1.470134 38 O -0.317079 1.391308 39 O -0.286259 1.368464 40 O -0.198005 1.279523 41 O -0.185597 1.798740 42 V -0.006986 1.479531 43 V 0.010188 1.673710 44 V 0.083785 0.940061 45 V 0.112324 0.984492 46 V 0.119132 1.770428 47 V 0.122468 1.842635 48 V 0.123158 0.999994 49 V 0.135170 1.073439 50 V 0.144244 1.535430 51 V 0.145258 1.041205 52 V 0.163941 1.653344 53 V 0.171442 1.388420 54 V 0.177647 1.367783 55 V 0.192700 1.270979 56 V 0.197769 2.353327 57 V 0.203001 1.219668 58 V 0.228880 1.314462 59 V 0.236118 1.143570 60 V 0.242720 1.412607 61 V 0.249116 1.439822 62 V 0.304390 1.683470 63 V 0.313625 1.479594 64 V 0.326618 1.752287 65 V 0.370133 2.525653 66 V 0.432159 1.929589 67 V 0.473980 1.814289 68 V 0.477971 1.842656 69 V 0.491400 1.616026 70 V 0.508305 2.036370 71 V 0.523167 2.095536 72 V 0.546531 2.522592 73 V 0.547872 1.755761 74 V 0.548668 2.108111 75 V 0.568906 2.371551 76 V 0.579345 2.171907 77 V 0.607435 2.323824 78 V 0.613355 1.950983 79 V 0.618226 1.942443 80 V 0.636306 2.358904 81 V 0.663090 2.521668 82 V 0.678634 2.532040 83 V 0.712831 2.399506 84 V 0.722927 2.418491 85 V 0.740942 2.512545 86 V 0.751900 2.579577 87 V 0.775361 2.174549 88 V 0.795749 2.393711 89 V 0.798774 2.614826 90 V 0.810704 2.533071 91 V 0.828474 2.500811 92 V 0.842101 2.285759 93 V 0.854433 2.766063 94 V 0.864506 2.706413 95 V 0.880607 2.597093 96 V 0.884451 2.489191 97 V 0.885198 2.710983 98 V 0.887089 2.868308 99 V 0.898055 2.577248 100 V 0.913848 2.700564 101 V 0.937167 2.656025 102 V 0.940301 2.589400 103 V 0.951234 2.714948 104 V 1.007937 2.256274 105 V 1.014391 2.336255 106 V 1.022953 2.836220 107 V 1.027245 2.464984 108 V 1.092087 3.076116 109 V 1.099204 2.654226 110 V 1.114143 2.823502 111 V 1.149209 2.616007 112 V 1.151866 2.999926 113 V 1.189457 2.470874 114 V 1.204053 2.548136 115 V 1.251268 2.394755 116 V 1.264393 2.522645 117 V 1.367267 2.620164 118 V 1.370453 2.851784 119 V 1.398335 2.557566 120 V 1.427056 2.655204 121 V 1.432162 2.569739 122 V 1.438598 2.643793 123 V 1.475739 2.604532 124 V 1.492043 2.727383 125 V 1.526425 2.731799 126 V 1.585291 2.729113 127 V 1.639986 2.848142 128 V 1.661090 2.867835 129 V 1.720440 2.847394 130 V 1.723417 2.956385 131 V 1.758452 2.890041 132 V 1.770892 3.084049 133 V 1.794190 3.089685 134 V 1.860009 3.080345 135 V 1.877779 3.223067 136 V 1.885340 3.369059 137 V 1.908421 3.243927 138 V 1.935617 3.247703 139 V 1.958247 3.419492 140 V 1.976519 3.549603 141 V 1.978376 3.699733 142 V 1.981016 3.551271 143 V 2.000537 3.502457 144 V 2.019367 3.666415 145 V 2.041596 3.521318 146 V 2.088897 3.490914 147 V 2.120238 3.689752 148 V 2.140823 3.517913 149 V 2.160204 3.640603 150 V 2.230119 3.505975 151 V 2.254877 3.549638 152 V 2.262029 3.557640 153 V 2.279899 3.600181 154 V 2.291935 3.680159 155 V 2.309607 3.817552 156 V 2.318547 3.601908 157 V 2.371175 3.779161 158 V 2.401508 3.844966 159 V 2.434361 3.875101 160 V 2.448088 3.771393 161 V 2.451440 3.854188 162 V 2.484077 3.927507 163 V 2.522255 3.909256 164 V 2.545382 4.007341 165 V 2.598900 4.362539 166 V 2.627403 4.427860 167 V 2.645181 4.262198 168 V 2.675688 4.223223 169 V 2.692960 4.304452 170 V 2.694419 4.369066 171 V 2.736158 4.291617 172 V 2.765921 4.303039 173 V 2.803894 4.577654 174 V 2.866863 4.485889 175 V 2.879945 4.651913 176 V 2.944565 4.768116 177 V 3.105765 4.916556 178 V 3.131190 4.838733 179 V 4.006228 10.862485 180 V 4.105772 10.794557 181 V 4.127667 10.147712 182 V 4.252020 10.394636 183 V 4.268091 10.250195 184 V 4.362066 10.479362 185 V 4.370179 10.258843 186 V 4.448579 10.340576 187 V 4.489350 10.367748 188 V 4.649656 10.705344 189 V 4.874520 11.552614 Total kinetic energy from orbitals= 4.958567214364D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d)|C9H12O2|SPK15|23-Ja n-2018|0||# opt=(calcfc,ts) b3lyp/6-31g(d) geom=connectivity gfprint i ntegral=grid=ultrafine pop=full||exo_TS_opt_631Gd||0,1|C,-2.118609767, -0.7025992428,-0.6577302864|C,-1.1764811686,-1.3642659646,0.1150943576 |C,-1.1757064787,1.3647892052,0.1177559176|C,-2.1182133935,0.705154576 3,-0.6563495362|C,0.7395876961,-0.6939334427,-0.9989234743|H,0.4594584 797,-1.3430494137,-1.8117502861|C,0.7400681106,0.6952859985,-0.9975964 261|H,0.4603600838,1.3461709644,-1.8091535057|H,-1.0731375063,2.445021 6147,0.0247386963|H,-1.0745212516,-2.4443746707,0.0199999006|C,-0.7290 161527,0.77793842,1.4412592577|H,0.2541102002,1.181772921,1.7069665026 |H,-1.4181614404,1.1402891727,2.2167151841|C,-0.7296030848,-0.78023772 77,1.4397845593|H,0.2531575441,-1.1853023398,1.704979524|H,-1.41921916 72,-1.1435292308,2.2143824851|O,1.8235550581,1.147501477,-0.2481150989 |O,1.8227579506,-1.1483440878,-0.2503112313|C,2.4314951596,-0.00119534 22,0.3349196522|H,3.5082472033,-0.0013637984,0.1199651855|H,2.26397330 31,-0.0021774679,1.4207411105|H,-2.6836664511,1.2465688075,-1.41234409 62|H,-2.6843479274,-1.2422104286,-1.4148003918||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.488669|RMSD=5.096e-009|RMSF=1.661e-006|Dipole=0.1 111304,0.0000506,-0.1023307|Quadrupole=-1.0470581,-1.3271417,2.3741998 ,-0.002236,2.0476882,-0.0042181|PG=C01 [X(C9H12O2)]||@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 20 minutes 22.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 17:51:34 2018.