Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15028. 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 08-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exio\E xo_TS_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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_B3LYP ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.0234 -0.70317 -0.70241 C 2.02327 0.7032 -0.70249 C 1.09375 1.35472 0.10082 C 1.09406 -1.35475 0.10102 H 2.61801 -1.24821 -1.4286 H 2.6178 1.24827 -1.42872 H 0.93397 2.42852 0.00767 H 0.93445 -2.42857 0.00808 C 0.70315 -0.77043 1.43451 H -0.2881 -1.16042 1.74152 H 1.42207 -1.14205 2.19441 C 0.70309 0.77055 1.43445 H 1.42209 1.14232 2.19419 H -0.28816 1.16047 1.74157 C -2.36126 -0.00019 0.35902 C -0.62819 0.70049 -0.99628 C -0.62815 -0.70027 -0.99649 H -3.40308 -0.00019 0.01169 H -0.36821 1.41697 -1.75209 H -0.36801 -1.41638 -1.7526 H -2.21873 -0.00037 1.44729 O -1.69711 1.16495 -0.19839 O -1.697 -1.1651 -0.19877 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms H21 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H21 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5075 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.144 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5075 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.1445 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(10,21) 2.2715 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.2718 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0976 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.94 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1452 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.1576 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9392 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1456 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.1576 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.6869 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1803 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 95.6404 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 114.8046 calculate D2E/DX2 analytically ! ! A11 A(7,3,16) 98.0013 calculate D2E/DX2 analytically ! ! A12 A(12,3,16) 97.2569 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.691 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.1825 calculate D2E/DX2 analytically ! ! A15 A(1,4,17) 95.6249 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 114.8017 calculate D2E/DX2 analytically ! ! A17 A(8,4,17) 98.0177 calculate D2E/DX2 analytically ! ! A18 A(9,4,17) 97.2481 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.9067 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.9281 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8052 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7671 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5953 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.5611 calculate D2E/DX2 analytically ! ! A25 A(9,10,21) 122.988 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8017 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.9288 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 109.9082 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.5627 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.5948 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7677 calculate D2E/DX2 analytically ! ! A32 A(12,14,21) 122.9727 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.8989 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.2057 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.2054 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.741 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.7402 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6733 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 107.7703 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 87.8284 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 102.6157 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8647 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 109.2043 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 111.1969 calculate D2E/DX2 analytically ! ! A45 A(4,17,16) 107.7661 calculate D2E/DX2 analytically ! ! A46 A(4,17,20) 87.8371 calculate D2E/DX2 analytically ! ! A47 A(4,17,23) 102.606 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8557 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 109.2082 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 111.2043 calculate D2E/DX2 analytically ! ! A51 A(10,21,14) 61.439 calculate D2E/DX2 analytically ! ! A52 A(10,21,15) 103.8211 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 103.8101 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 107.4022 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 107.4013 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0036 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -170.1498 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 170.1446 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0016 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 169.248 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -35.3133 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,17) 66.4544 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.7954 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 154.6433 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,17) -103.5891 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -169.2458 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 35.3242 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -66.4627 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.7957 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -154.6343 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,16) 103.5788 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -33.6529 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 87.5306 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -157.5759 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 169.5458 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -69.2707 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 45.6228 calculate D2E/DX2 analytically ! ! D23 D(16,3,12,9) 67.2222 calculate D2E/DX2 analytically ! ! D24 D(16,3,12,13) -171.5943 calculate D2E/DX2 analytically ! ! D25 D(16,3,12,14) -56.7007 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 58.255 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -75.3089 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) 173.4497 calculate D2E/DX2 analytically ! ! D29 D(7,3,16,17) -179.621 calculate D2E/DX2 analytically ! ! D30 D(7,3,16,19) 46.8151 calculate D2E/DX2 analytically ! ! D31 D(7,3,16,22) -64.4263 calculate D2E/DX2 analytically ! ! D32 D(12,3,16,17) -63.1997 calculate D2E/DX2 analytically ! ! D33 D(12,3,16,19) 163.2365 calculate D2E/DX2 analytically ! ! D34 D(12,3,16,22) 51.9951 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 157.562 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -87.5463 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 33.6369 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -45.6269 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 69.2649 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -169.552 calculate D2E/DX2 analytically ! ! D41 D(17,4,9,10) 56.71 calculate D2E/DX2 analytically ! ! D42 D(17,4,9,11) 171.6018 calculate D2E/DX2 analytically ! ! D43 D(17,4,9,12) -67.215 calculate D2E/DX2 analytically ! ! D44 D(1,4,17,16) -58.2736 calculate D2E/DX2 analytically ! ! D45 D(1,4,17,20) 75.2829 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,23) -173.4665 calculate D2E/DX2 analytically ! ! D47 D(8,4,17,16) 179.5984 calculate D2E/DX2 analytically ! ! D48 D(8,4,17,20) -46.8451 calculate D2E/DX2 analytically ! ! D49 D(8,4,17,23) 64.4055 calculate D2E/DX2 analytically ! ! D50 D(9,4,17,16) 63.1784 calculate D2E/DX2 analytically ! ! D51 D(9,4,17,20) -163.2651 calculate D2E/DX2 analytically ! ! D52 D(9,4,17,23) -52.0145 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,21) -98.6338 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) 145.107 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,21) 26.568 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) 0.0089 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -120.2413 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 123.5525 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -123.5358 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.2141 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0079 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 120.2594 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0092 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.197 calculate D2E/DX2 analytically ! ! D65 D(9,10,21,14) -29.1461 calculate D2E/DX2 analytically ! ! D66 D(9,10,21,15) 69.2472 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,21) 98.6265 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,21) -26.5714 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,21) -145.1124 calculate D2E/DX2 analytically ! ! D70 D(12,14,21,10) 29.1466 calculate D2E/DX2 analytically ! ! D71 D(12,14,21,15) -69.2649 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,10) 148.2675 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.2539 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,10) -89.6261 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) -26.1475 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,10) 26.1621 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) 89.6407 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -119.4627 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 113.8725 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) -3.2422 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 119.4624 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -113.8735 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) 3.2416 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,4) 0.0107 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) -103.5122 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,23) 110.7622 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,4) 103.5302 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0072 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) -145.7183 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,4) -110.7523 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) 145.7247 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) -0.0008 calculate D2E/DX2 analytically ! ! D93 D(3,16,22,15) -112.1011 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) 2.0499 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) 155.3111 calculate D2E/DX2 analytically ! ! D96 D(4,17,23,15) 112.0945 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) -2.0486 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) -155.3102 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 2.023398 -0.703166 -0.702409 2 6 0 2.023275 0.703200 -0.702492 3 6 0 1.093747 1.354716 0.100822 4 6 0 1.094059 -1.354754 0.101018 5 1 0 2.618007 -1.248211 -1.428597 6 1 0 2.617804 1.248268 -1.428722 7 1 0 0.933966 2.428515 0.007673 8 1 0 0.934447 -2.428571 0.008080 9 6 0 0.703154 -0.770428 1.434507 10 1 0 -0.288104 -1.160416 1.741518 11 1 0 1.422072 -1.142054 2.194406 12 6 0 0.703089 0.770547 1.434448 13 1 0 1.422089 1.142321 2.194193 14 1 0 -0.288164 1.160466 1.741567 15 6 0 -2.361255 -0.000194 0.359016 16 6 0 -0.628186 0.700493 -0.996278 17 6 0 -0.628153 -0.700271 -0.996493 18 1 0 -3.403080 -0.000192 0.011688 19 1 0 -0.368207 1.416973 -1.752088 20 1 0 -0.368007 -1.416383 -1.752600 21 1 0 -2.218728 -0.000372 1.447287 22 8 0 -1.697113 1.164947 -0.198387 23 8 0 -1.696995 -1.165098 -0.198768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406366 0.000000 3 C 2.396729 1.390615 0.000000 4 C 1.390587 2.396716 2.709470 0.000000 5 H 1.085349 2.165396 3.381970 2.161826 0.000000 6 H 2.165397 1.085345 2.161848 3.381956 2.496479 7 H 3.390944 2.160472 1.089610 3.787805 4.291524 8 H 2.160470 3.390936 3.787775 1.089585 2.508319 9 C 2.512763 2.912227 2.539196 1.507460 3.477399 10 H 3.394834 3.845611 3.305644 2.153922 4.301490 11 H 2.990945 3.486893 3.274867 2.129579 3.816763 12 C 2.912251 2.512755 1.507457 2.539251 3.992408 13 H 3.486789 2.990825 2.129583 3.274808 4.502163 14 H 3.845707 3.394888 2.153939 3.305794 4.929249 15 C 4.565739 4.565705 3.720146 3.720294 5.435638 16 C 3.014551 2.667689 2.143989 2.897279 3.810789 17 C 2.667811 3.014339 2.896897 2.144503 3.320317 18 H 5.518222 5.518165 4.697358 4.697561 6.315494 19 H 3.364014 2.707454 2.361030 3.640700 4.015635 20 H 2.707471 3.363568 3.640177 2.361638 3.008245 21 H 4.807364 4.807406 3.823836 3.823787 5.763837 22 O 4.193577 3.782674 2.813261 3.772158 5.094802 23 O 3.782639 4.193410 3.771930 2.813507 4.487608 6 7 8 9 10 6 H 0.000000 7 H 2.508291 0.000000 8 H 4.291531 4.857086 0.000000 9 C 3.992380 3.510323 2.199461 0.000000 10 H 4.929146 4.168945 2.471367 1.108575 0.000000 11 H 4.502274 4.215331 2.583201 1.110133 1.769222 12 C 3.477369 2.199511 3.510329 1.540975 2.192116 13 H 3.816605 2.583298 4.215229 2.180046 2.903838 14 H 4.301522 2.471424 4.169046 2.192111 2.320882 15 C 5.435595 4.108595 4.108750 3.337745 2.748706 16 C 3.320168 2.536592 3.638901 3.137641 3.327787 17 C 3.810494 3.638388 2.537303 2.772555 2.797154 18 H 6.315416 4.970775 4.971034 4.413483 3.747200 19 H 3.008204 2.411562 4.425303 4.010851 4.342192 20 H 4.015013 4.424583 2.412655 3.423784 3.504392 21 H 5.763902 4.232193 4.232018 3.021679 2.271472 22 O 4.487669 2.926028 4.458824 3.489026 3.340038 23 O 5.094567 4.458546 2.926369 2.929858 2.397854 11 12 13 14 15 11 H 0.000000 12 C 2.180026 0.000000 13 H 2.284375 1.110130 0.000000 14 H 2.903716 1.108576 1.769227 0.000000 15 C 4.357300 3.337784 4.357397 2.748870 0.000000 16 C 4.216515 2.772297 3.818107 2.796960 2.308963 17 C 3.818433 3.137672 4.216529 3.327898 2.308929 18 H 5.417582 4.413492 5.417649 3.747307 1.098197 19 H 5.032746 3.423383 4.342088 3.503973 3.230691 20 H 4.342637 4.010883 5.032751 4.342318 3.230720 21 H 3.888065 3.021836 3.888337 2.271833 1.097564 22 O 4.558182 2.929620 3.931205 2.397619 1.452355 23 O 3.931462 3.489200 4.558413 3.340352 1.452366 16 17 18 19 20 16 C 0.000000 17 C 1.400764 0.000000 18 H 3.034302 3.034264 0.000000 19 H 1.073397 2.263011 3.785461 0.000000 20 H 2.262936 1.073401 3.785496 2.833356 0.000000 21 H 2.998674 2.998641 1.861084 3.958446 3.958476 22 O 1.412428 2.293183 2.076536 2.059975 3.293230 23 O 2.293208 1.412392 2.076541 3.293261 2.060036 21 22 23 21 H 0.000000 22 O 2.082857 0.000000 23 O 2.082856 2.330045 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 2.023398 -0.703166 -0.702409 2 6 0 2.023275 0.703200 -0.702492 3 6 0 1.093747 1.354716 0.100822 4 6 0 1.094059 -1.354754 0.101018 5 1 0 2.618007 -1.248211 -1.428597 6 1 0 2.617804 1.248268 -1.428722 7 1 0 0.933966 2.428515 0.007673 8 1 0 0.934447 -2.428571 0.008080 9 6 0 0.703154 -0.770428 1.434507 10 1 0 -0.288104 -1.160416 1.741518 11 1 0 1.422072 -1.142054 2.194406 12 6 0 0.703089 0.770547 1.434448 13 1 0 1.422089 1.142321 2.194193 14 1 0 -0.288164 1.160466 1.741567 15 6 0 -2.361255 -0.000194 0.359016 16 6 0 -0.628186 0.700493 -0.996278 17 6 0 -0.628153 -0.700271 -0.996493 18 1 0 -3.403080 -0.000192 0.011688 19 1 0 -0.368207 1.416973 -1.752088 20 1 0 -0.368007 -1.416383 -1.752600 21 1 0 -2.218728 -0.000372 1.447287 22 8 0 -1.697113 1.164947 -0.198387 23 8 0 -1.696995 -1.165098 -0.198768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000528 1.0979518 1.0233352 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823668075872 -1.328791099630 -1.327360620229 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 3.823668075872 -1.328791099630 -1.327360620229 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 3.823668075872 -1.328791099630 -1.327360620229 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823668075872 -1.328791099630 -1.327360620229 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.823435689563 1.328855482977 -1.327517467498 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 3.823435689563 1.328855482977 -1.327517467498 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 3.823435689563 1.328855482977 -1.327517467498 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.823435689563 1.328855482977 -1.327517467498 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.066882359880 2.560042327221 0.190525991215 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 2.066882359880 2.560042327221 0.190525991215 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 2.066882359880 2.560042327221 0.190525991215 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.066882359880 2.560042327221 0.190525991215 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.067471858093 -2.560113938060 0.190896377537 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 2.067471858093 -2.560113938060 0.190896377537 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 2.067471858093 -2.560113938060 0.190896377537 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.067471858093 -2.560113938060 0.190896377537 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.947316222641 -2.358776900871 -2.699657061217 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.947316222641 -2.358776900871 -2.699657061217 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.946932697002 2.358884705637 -2.699893276983 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.946932697002 2.358884705637 -2.699893276983 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.764940066822 4.589228364669 0.014499891663 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.764940066822 4.589228364669 0.014499891663 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.765848852390 -4.589333979222 0.015269010199 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.765848852390 -4.589333979222 0.015269010199 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.328768484895 -1.455897811836 2.710825388753 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 C9 Shell 26 SP 3 bf 70 - 73 1.328768484895 -1.455897811836 2.710825388753 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 C9 Shell 27 SP 1 bf 74 - 77 1.328768484895 -1.455897811836 2.710825388753 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.328768484895 -1.455897811836 2.710825388753 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.544437676004 -2.192868291702 3.290992098536 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.544437676004 -2.192868291702 3.290992098536 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.687326603683 -2.158169201258 4.146826387406 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.687326603683 -2.158169201258 4.146826387406 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.328645707488 1.456122915790 2.710713894911 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 C12 Shell 34 SP 3 bf 89 - 92 1.328645707488 1.456122915790 2.710713894911 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 C12 Shell 35 SP 1 bf 93 - 96 1.328645707488 1.456122915790 2.710713894911 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.328645707488 1.456122915790 2.710713894911 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.687358810252 2.158673933552 4.146423875740 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.687358810252 2.158673933552 4.146423875740 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.544550977049 2.192963075044 3.291084695117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.544550977049 2.192963075044 3.291084695117 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.462125256868 -0.000366384638 0.678441940370 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 C15 Shell 42 SP 3 bf 108 - 111 -4.462125256868 -0.000366384638 0.678441940370 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 C15 Shell 43 SP 1 bf 112 - 115 -4.462125256868 -0.000366384638 0.678441940370 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.462125256868 -0.000366384638 0.678441940370 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.187099452560 1.323740088612 -1.882692549174 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 C16 Shell 46 SP 3 bf 123 - 126 -1.187099452560 1.323740088612 -1.882692549174 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 C16 Shell 47 SP 1 bf 127 - 130 -1.187099452560 1.323740088612 -1.882692549174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.187099452560 1.323740088612 -1.882692549174 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.187037141404 -1.323320248194 -1.883098840292 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 C17 Shell 50 SP 3 bf 138 - 141 -1.187037141404 -1.323320248194 -1.883098840292 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 C17 Shell 51 SP 1 bf 142 - 145 -1.187037141404 -1.323320248194 -1.883098840292 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.187037141404 -1.323320248194 -1.883098840292 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.430889185262 -0.000362568142 0.022087142087 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.430889185262 -0.000362568142 0.022087142087 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.695810316783 2.677691059058 -3.310966457670 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.695810316783 2.677691059058 -3.310966457670 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.695432472301 -2.676575817917 -3.311933997450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.695432472301 -2.676575817917 -3.311933997450 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.192788260333 -0.000702760958 2.734976088731 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.192788260333 -0.000702760958 2.734976088731 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.207078722093 2.201430987943 -0.374897075279 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 O22 Shell 62 SP 3 bf 161 - 164 -3.207078722093 2.201430987943 -0.374897075279 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 O22 Shell 63 SP 1 bf 165 - 168 -3.207078722093 2.201430987943 -0.374897075279 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.207078722093 2.201430987943 -0.374897075279 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.206855817258 -2.201715939360 -0.375617060936 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 O23 Shell 66 SP 3 bf 176 - 179 -3.206855817258 -2.201715939360 -0.375617060936 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 O23 Shell 67 SP 1 bf 180 - 183 -3.206855817258 -2.201715939360 -0.375617060936 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.206855817258 -2.201715939360 -0.375617060936 0.8000000000D+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 660.5130704648 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=164757679. 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) = -500.481842641 A.U. after 15 cycles NFock= 15 Conv=0.35D-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= 1.20D-01 1.25D-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 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 61 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.32D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.71D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 393 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 -- -19.17042 -19.17041 -10.29324 -10.24123 -10.24071 Alpha occ. eigenvalues -- -10.18819 -10.18817 -10.18051 -10.18031 -10.16678 Alpha occ. eigenvalues -- -10.16627 -1.08806 -0.99936 -0.83510 -0.76057 Alpha occ. eigenvalues -- -0.73413 -0.73232 -0.64132 -0.61238 -0.59942 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51144 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43498 -0.40647 -0.39958 Alpha occ. eigenvalues -- -0.38840 -0.38587 -0.37215 -0.35581 -0.34714 Alpha occ. eigenvalues -- -0.32445 -0.31751 -0.31365 -0.27942 -0.20261 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00075 0.01776 0.08053 0.10704 0.11394 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14640 Alpha virt. eigenvalues -- 0.16448 0.16839 0.17585 0.19159 0.19230 Alpha virt. eigenvalues -- 0.20308 0.22875 0.23537 0.24292 0.25299 Alpha virt. eigenvalues -- 0.30959 0.31387 0.32791 0.35851 0.43745 Alpha virt. eigenvalues -- 0.47153 0.47588 0.49325 0.51329 0.52267 Alpha virt. eigenvalues -- 0.54237 0.54445 0.55283 0.56182 0.57466 Alpha virt. eigenvalues -- 0.60551 0.61899 0.63679 0.64623 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72265 0.74509 0.77141 Alpha virt. eigenvalues -- 0.77859 0.80108 0.80767 0.81614 0.83404 Alpha virt. eigenvalues -- 0.85085 0.85164 0.85699 0.88175 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89393 0.89603 0.91399 0.92472 Alpha virt. eigenvalues -- 0.94190 0.95261 1.00789 1.01480 1.02677 Alpha virt. eigenvalues -- 1.03800 1.09771 1.09867 1.12963 1.18741 Alpha virt. eigenvalues -- 1.18875 1.22338 1.23682 1.28181 1.29250 Alpha virt. eigenvalues -- 1.37844 1.37963 1.42821 1.44458 1.45116 Alpha virt. eigenvalues -- 1.48254 1.50280 1.51888 1.53108 1.62200 Alpha virt. eigenvalues -- 1.64727 1.66553 1.71386 1.73670 1.77199 Alpha virt. eigenvalues -- 1.77561 1.79565 1.85589 1.86270 1.89948 Alpha virt. eigenvalues -- 1.91566 1.93146 1.96925 1.98790 1.99399 Alpha virt. eigenvalues -- 2.00534 2.02763 2.03246 2.05747 2.10419 Alpha virt. eigenvalues -- 2.12865 2.15881 2.16390 2.21806 2.24006 Alpha virt. eigenvalues -- 2.25825 2.27022 2.30439 2.31432 2.32080 Alpha virt. eigenvalues -- 2.38540 2.40977 2.41152 2.44506 2.45772 Alpha virt. eigenvalues -- 2.48427 2.52551 2.54774 2.59564 2.62922 Alpha virt. eigenvalues -- 2.67329 2.69134 2.69861 2.70421 2.73704 Alpha virt. eigenvalues -- 2.75657 2.83403 2.84934 2.85994 2.94539 Alpha virt. eigenvalues -- 3.11859 3.14232 4.01462 4.14540 4.14964 Alpha virt. eigenvalues -- 4.25169 4.27635 4.37387 4.41245 4.46804 Alpha virt. eigenvalues -- 4.51213 4.67787 4.94119 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17042 -19.17041 -10.29324 -10.24123 -10.24071 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 0.00004 2 2S 0.00013 -0.00001 -0.00008 -0.00017 0.00011 3 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 4 2PY 0.00001 0.00002 -0.00005 -0.00002 -0.00001 5 2PZ -0.00002 -0.00001 0.00001 0.00001 0.00003 6 3S -0.00142 0.00021 0.00029 0.00046 0.00134 7 3PX 0.00058 -0.00014 -0.00030 -0.00004 -0.00070 8 3PY -0.00008 0.00023 0.00026 -0.00012 0.00045 9 3PZ -0.00035 0.00013 0.00022 -0.00007 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 -0.00001 0.00002 -0.00002 -0.00010 -0.00004 17 2S -0.00005 0.00012 -0.00008 -0.00017 -0.00011 18 2PX 0.00000 0.00001 0.00001 0.00007 0.00004 19 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00001 20 2PZ 0.00000 -0.00003 0.00001 0.00001 -0.00003 21 3S 0.00068 -0.00126 0.00029 0.00047 -0.00134 22 3PX -0.00033 0.00050 -0.00030 -0.00004 0.00070 23 3PY -0.00024 0.00000 -0.00026 0.00012 0.00045 24 3PZ 0.00024 -0.00029 0.00022 -0.00007 -0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 26 4YY 0.00000 0.00002 -0.00003 -0.00007 -0.00007 27 4ZZ -0.00001 0.00003 -0.00003 -0.00011 -0.00005 28 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 29 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00007 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00006 -0.00021 32 2S 0.00006 -0.00014 0.00018 -0.00046 -0.00109 33 2PX 0.00000 -0.00005 -0.00003 0.00004 -0.00002 34 2PY 0.00001 0.00000 -0.00006 0.00007 0.00013 35 2PZ 0.00000 0.00002 0.00002 -0.00005 -0.00017 36 3S -0.00072 0.00121 -0.00118 0.00187 0.00515 37 3PX 0.00005 0.00025 0.00025 -0.00102 -0.00111 38 3PY 0.00034 -0.00055 0.00082 -0.00044 -0.00184 39 3PZ -0.00011 -0.00033 -0.00040 -0.00009 -0.00005 40 4XX -0.00001 0.00004 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 43 4XY 0.00000 -0.00002 -0.00003 0.00008 0.00014 44 4XZ 0.00002 -0.00001 0.00004 0.00010 0.00015 45 4YZ 0.00001 0.00002 0.00002 0.00003 0.00007 46 4 C 1S -0.00002 0.00000 0.00006 -0.00006 0.00021 47 2S -0.00015 0.00001 0.00018 -0.00046 0.00109 48 2PX -0.00005 -0.00002 -0.00003 0.00004 0.00002 49 2PY 0.00000 -0.00001 0.00006 -0.00007 0.00013 50 2PZ 0.00001 0.00001 0.00002 -0.00005 0.00017 51 3S 0.00138 -0.00027 -0.00118 0.00188 -0.00515 52 3PX 0.00022 0.00013 0.00025 -0.00102 0.00110 53 3PY 0.00063 -0.00014 -0.00082 0.00045 -0.00184 54 3PZ -0.00028 -0.00022 -0.00040 -0.00009 0.00005 55 4XX 0.00004 0.00000 0.00005 -0.00003 0.00008 56 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 57 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 58 4XY 0.00002 0.00001 0.00003 -0.00008 0.00014 59 4XZ -0.00002 0.00001 0.00004 0.00010 -0.00015 60 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00007 61 5 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 62 2S -0.00010 0.00007 0.00014 -0.00020 0.00037 63 6 H 1S 0.00001 0.00002 0.00003 0.00002 -0.00003 64 2S 0.00011 -0.00007 0.00014 -0.00020 -0.00037 65 7 H 1S 0.00000 0.00002 -0.00001 -0.00009 -0.00010 66 2S -0.00007 0.00011 -0.00027 -0.00006 0.00003 67 8 H 1S 0.00002 0.00001 -0.00001 -0.00009 0.00010 68 2S 0.00013 -0.00002 -0.00027 -0.00006 -0.00003 69 9 C 1S 0.00001 -0.00002 -0.00004 -0.00011 0.00015 70 2S 0.00004 -0.00008 -0.00010 -0.00016 0.00035 71 2PX -0.00005 0.00002 0.00009 0.00013 -0.00014 72 2PY 0.00000 -0.00001 -0.00007 -0.00005 -0.00002 73 2PZ -0.00006 0.00000 0.00002 0.00021 -0.00029 74 3S -0.00033 0.00067 0.00078 -0.00016 -0.00023 75 3PX -0.00002 -0.00012 -0.00010 -0.00062 0.00159 76 3PY -0.00037 0.00011 0.00001 0.00020 -0.00098 77 3PZ 0.00055 -0.00024 -0.00057 -0.00026 0.00039 78 4XX 0.00004 -0.00002 -0.00006 -0.00007 0.00011 79 4YY 0.00002 -0.00001 -0.00005 -0.00011 0.00012 80 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 0.00017 81 4XY 0.00000 -0.00001 0.00003 0.00001 0.00006 82 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 83 4YZ 0.00001 -0.00001 0.00002 0.00004 0.00004 84 10 H 1S 0.00011 -0.00003 -0.00008 -0.00003 0.00016 85 2S -0.00047 -0.00009 0.00006 -0.00040 0.00042 86 11 H 1S -0.00004 0.00000 0.00002 0.00005 -0.00012 87 2S -0.00018 0.00007 0.00018 0.00052 -0.00087 88 12 C 1S -0.00002 0.00000 -0.00004 -0.00011 -0.00015 89 2S -0.00009 0.00001 -0.00010 -0.00016 -0.00035 90 2PX 0.00003 -0.00004 0.00009 0.00013 0.00014 91 2PY 0.00001 0.00000 0.00007 0.00005 -0.00002 92 2PZ 0.00002 -0.00006 0.00002 0.00021 0.00029 93 3S 0.00075 -0.00009 0.00078 -0.00016 0.00023 94 3PX -0.00011 -0.00006 -0.00010 -0.00061 -0.00159 95 3PY -0.00023 0.00031 -0.00001 -0.00020 -0.00098 96 3PZ -0.00041 0.00044 -0.00057 -0.00026 -0.00039 97 4XX -0.00003 0.00003 -0.00006 -0.00007 -0.00011 98 4YY -0.00002 0.00001 -0.00005 -0.00011 -0.00012 99 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 -0.00017 100 4XY 0.00001 0.00000 -0.00003 -0.00001 0.00006 101 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 102 4YZ 0.00001 0.00000 -0.00002 -0.00004 0.00004 103 13 H 1S 0.00001 -0.00004 0.00002 0.00005 0.00012 104 2S 0.00012 -0.00015 0.00017 0.00052 0.00087 105 14 H 1S -0.00007 0.00009 -0.00008 -0.00003 -0.00016 106 2S 0.00007 -0.00047 0.00006 -0.00040 -0.00042 107 15 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 108 2S 0.00015 0.00022 0.04855 -0.00060 0.00000 109 2PX 0.00010 0.00014 0.00077 0.00006 0.00000 110 2PY -0.00032 0.00022 0.00000 0.00000 -0.00013 111 2PZ -0.00010 -0.00014 -0.00052 -0.00005 0.00000 112 3S -0.00160 -0.00227 -0.01409 0.00255 0.00000 113 3PX -0.00029 -0.00041 -0.00090 0.00117 0.00000 114 3PY 0.00085 -0.00060 0.00000 0.00000 -0.00010 115 3PZ 0.00027 0.00038 0.00027 -0.00089 0.00000 116 4XX 0.00008 0.00011 -0.00870 0.00008 0.00000 117 4YY 0.00025 0.00036 -0.00878 -0.00001 0.00000 118 4ZZ 0.00007 0.00009 -0.00871 -0.00004 0.00000 119 4XY -0.00015 0.00010 0.00000 0.00000 0.00000 120 4XZ -0.00007 -0.00009 0.00003 -0.00022 0.00000 121 4YZ 0.00014 -0.00010 0.00000 0.00000 -0.00002 122 16 C 1S 0.00000 0.00001 -0.00014 0.70122 0.70332 123 2S 0.00003 0.00027 -0.00042 0.03466 0.03597 124 2PX 0.00008 -0.00024 -0.00001 -0.00033 -0.00027 125 2PY -0.00001 0.00015 0.00013 0.00018 -0.00017 126 2PZ -0.00005 0.00018 0.00001 0.00059 0.00072 127 3S 0.00052 -0.00210 0.00097 -0.00793 -0.02203 128 3PX -0.00054 0.00090 -0.00065 -0.00011 0.00052 129 3PY 0.00011 -0.00071 -0.00051 -0.00067 0.00572 130 3PZ 0.00050 -0.00076 0.00075 -0.00112 -0.00435 131 4XX -0.00005 0.00013 0.00006 -0.00635 -0.00607 132 4YY -0.00011 0.00008 -0.00004 -0.00637 -0.00572 133 4ZZ -0.00004 0.00006 -0.00005 -0.00630 -0.00597 134 4XY 0.00000 -0.00009 0.00004 -0.00008 0.00006 135 4XZ 0.00004 -0.00009 -0.00016 -0.00016 -0.00012 136 4YZ 0.00001 0.00008 0.00000 -0.00011 -0.00002 137 17 C 1S 0.00001 0.00000 -0.00014 0.70294 -0.70160 138 2S 0.00024 0.00012 -0.00042 0.03475 -0.03588 139 2PX -0.00026 0.00000 -0.00001 -0.00033 0.00027 140 2PY -0.00014 -0.00004 -0.00013 -0.00018 -0.00017 141 2PZ 0.00019 0.00001 0.00001 0.00059 -0.00072 142 3S -0.00215 -0.00022 0.00097 -0.00798 0.02201 143 3PX 0.00103 -0.00020 -0.00065 -0.00011 -0.00052 144 3PY 0.00070 0.00013 0.00051 0.00065 0.00572 145 3PZ -0.00088 0.00021 0.00076 -0.00113 0.00434 146 4XX 0.00014 -0.00001 0.00006 -0.00637 0.00606 147 4YY 0.00011 -0.00008 -0.00004 -0.00639 0.00571 148 4ZZ 0.00007 -0.00002 -0.00005 -0.00632 0.00595 149 4XY 0.00009 0.00003 -0.00004 0.00008 0.00006 150 4XZ -0.00009 0.00000 -0.00016 -0.00016 0.00012 151 4YZ -0.00007 -0.00004 0.00000 0.00011 -0.00002 152 18 H 1S 0.00010 0.00014 -0.00018 -0.00010 0.00000 153 2S 0.00006 0.00009 0.00246 0.00002 0.00000 154 19 H 1S 0.00003 0.00013 0.00006 -0.00022 -0.00016 155 2S 0.00008 0.00009 0.00033 0.00145 0.00017 156 20 H 1S 0.00011 0.00007 0.00006 -0.00022 0.00016 157 2S 0.00006 0.00010 0.00033 0.00146 -0.00017 158 21 H 1S 0.00007 0.00010 -0.00008 -0.00011 0.00000 159 2S 0.00013 0.00018 0.00274 0.00000 0.00000 160 22 O 1S -0.16986 0.97807 -0.00008 -0.00005 -0.00016 161 2S -0.00433 0.02534 -0.00007 -0.00002 -0.00050 162 2PX -0.00004 0.00020 0.00008 -0.00008 -0.00004 163 2PY 0.00016 -0.00085 0.00000 -0.00003 0.00003 164 2PZ 0.00004 -0.00014 -0.00006 0.00006 0.00002 165 3S -0.00241 0.01284 0.00167 0.00069 0.00466 166 3PX -0.00017 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-0.00343 134 4XY 0.01082 135 4XZ 0.01094 136 4YZ 0.01430 137 17 C 1S 1.99238 138 2S 0.70396 139 2PX 0.58747 140 2PY 0.75200 141 2PZ 0.65506 142 3S 0.50406 143 3PX 0.23758 144 3PY 0.17140 145 3PZ 0.27947 146 4XX -0.00694 147 4YY 0.00815 148 4ZZ -0.00342 149 4XY 0.01082 150 4XZ 0.01094 151 4YZ 0.01430 152 18 H 1S 0.53863 153 2S 0.30642 154 19 H 1S 0.53224 155 2S 0.29825 156 20 H 1S 0.53224 157 2S 0.29826 158 21 H 1S 0.53904 159 2S 0.31146 160 22 O 1S 1.99238 161 2S 0.89917 162 2PX 0.93245 163 2PY 0.94930 164 2PZ 1.01547 165 3S 1.02325 166 3PX 0.52036 167 3PY 0.56556 168 3PZ 0.58456 169 4XX 0.00085 170 4YY -0.00162 171 4ZZ -0.00654 172 4XY 0.00754 173 4XZ 0.00382 174 4YZ 0.00628 175 23 O 1S 1.99238 176 2S 0.89917 177 2PX 0.93246 178 2PY 0.94934 179 2PZ 1.01543 180 3S 1.02324 181 3PX 0.52035 182 3PY 0.56559 183 3PZ 0.58453 184 4XX 0.00085 185 4YY -0.00162 186 4ZZ -0.00653 187 4XY 0.00754 188 4XZ 0.00382 189 4YZ 0.00628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926700 0.551160 -0.044508 0.511396 0.368706 -0.050671 2 C 0.551160 4.926875 0.511326 -0.044521 -0.050676 0.368710 3 C -0.044508 0.511326 5.029814 -0.023850 0.006254 -0.053714 4 C 0.511396 -0.044521 -0.023850 5.029673 -0.053715 0.006254 5 H 0.368706 -0.050676 0.006254 -0.053715 0.622243 -0.007452 6 H -0.050671 0.368710 -0.053714 0.006254 -0.007452 0.622239 7 H 0.007154 -0.041432 0.363131 0.000207 -0.000136 -0.007467 8 H -0.041433 0.007154 0.000206 0.363140 -0.007466 -0.000136 9 C -0.021561 -0.030726 -0.035377 0.375306 0.005456 -0.000187 10 H 0.003918 0.000943 0.001751 -0.033994 -0.000192 0.000016 11 H -0.006118 0.002114 0.002049 -0.038342 -0.000043 0.000006 12 C -0.030720 -0.021555 0.375295 -0.035377 -0.000188 0.005456 13 H 0.002115 -0.006119 -0.038341 0.002047 0.000006 -0.000043 14 H 0.000942 0.003919 -0.033992 0.001753 0.000016 -0.000192 15 C -0.000147 -0.000148 0.000315 0.000316 0.000000 0.000000 16 C -0.033008 -0.034498 0.159208 -0.011951 -0.000002 0.001185 17 C -0.034450 -0.033040 -0.011963 0.159161 0.001184 -0.000002 18 H 0.000013 0.000013 -0.000132 -0.000132 0.000000 0.000000 19 H 0.002518 -0.006348 -0.031362 0.001797 0.000003 0.000553 20 H -0.006343 0.002522 0.001797 -0.031322 0.000553 0.000003 21 H -0.000070 -0.000070 0.000908 0.000907 0.000000 0.000000 22 O 0.000994 0.001074 -0.021104 -0.000631 0.000002 -0.000032 23 O 0.001072 0.000995 -0.000631 -0.021102 -0.000032 0.000002 7 8 9 10 11 12 1 C 0.007154 -0.041433 -0.021561 0.003918 -0.006118 -0.030720 2 C -0.041432 0.007154 -0.030726 0.000943 0.002114 -0.021555 3 C 0.363131 0.000206 -0.035377 0.001751 0.002049 0.375295 4 C 0.000207 0.363140 0.375306 -0.033994 -0.038342 -0.035377 5 H -0.000136 -0.007466 0.005456 -0.000192 -0.000043 -0.000188 6 H -0.007467 -0.000136 -0.000187 0.000016 0.000006 0.005456 7 H 0.610308 -0.000004 0.005445 -0.000175 -0.000125 -0.049991 8 H -0.000004 0.610287 -0.049999 -0.000704 -0.000808 0.005445 9 C 0.005445 -0.049999 5.061520 0.352014 0.372533 0.339147 10 H -0.000175 -0.000704 0.352014 0.608668 -0.040768 -0.030470 11 H -0.000125 -0.000808 0.372533 -0.040768 0.604307 -0.032927 12 C -0.049991 0.005445 0.339147 -0.030470 -0.032927 5.061517 13 H -0.000809 -0.000125 -0.032923 0.004662 -0.013184 0.372534 14 H -0.000702 -0.000175 -0.030469 -0.014016 0.004662 0.352021 15 C -0.000094 -0.000094 -0.000418 -0.000780 -0.000022 -0.000416 16 C -0.014315 0.001870 -0.018633 0.001401 0.000377 -0.009667 17 C 0.001874 -0.014289 -0.009638 -0.012440 0.002672 -0.018645 18 H 0.000001 0.000001 0.000098 0.000316 -0.000002 0.000098 19 H -0.001377 -0.000049 0.000292 -0.000069 0.000006 0.001371 20 H -0.000049 -0.001370 0.001368 0.000685 -0.000098 0.000292 21 H 0.000011 0.000011 0.000555 -0.001628 0.000046 0.000554 22 O 0.001405 -0.000023 0.001090 -0.000048 -0.000035 -0.007176 23 O -0.000023 0.001404 -0.007170 0.016351 0.000097 0.001091 13 14 15 16 17 18 1 C 0.002115 0.000942 -0.000147 -0.033008 -0.034450 0.000013 2 C -0.006119 0.003919 -0.000148 -0.034498 -0.033040 0.000013 3 C -0.038341 -0.033992 0.000315 0.159208 -0.011963 -0.000132 4 C 0.002047 0.001753 0.000316 -0.011951 0.159161 -0.000132 5 H 0.000006 0.000016 0.000000 -0.000002 0.001184 0.000000 6 H -0.000043 -0.000192 0.000000 0.001185 -0.000002 0.000000 7 H -0.000809 -0.000702 -0.000094 -0.014315 0.001874 0.000001 8 H -0.000125 -0.000175 -0.000094 0.001870 -0.014289 0.000001 9 C -0.032923 -0.030469 -0.000418 -0.018633 -0.009638 0.000098 10 H 0.004662 -0.014016 -0.000780 0.001401 -0.012440 0.000316 11 H -0.013184 0.004662 -0.000022 0.000377 0.002672 -0.000002 12 C 0.372534 0.352021 -0.000416 -0.009667 -0.018645 0.000098 13 H 0.604300 -0.040764 -0.000022 0.002674 0.000377 -0.000002 14 H -0.040764 0.608635 -0.000780 -0.012440 0.001402 0.000316 15 C -0.000022 -0.000780 4.680498 -0.052123 -0.052124 0.364817 16 C 0.002674 -0.012440 -0.052123 4.956521 0.452972 0.003051 17 C 0.000377 0.001402 -0.052124 0.452972 4.956489 0.003053 18 H -0.000002 0.000316 0.364817 0.003051 0.003053 0.610450 19 H -0.000098 0.000686 0.005572 0.382458 -0.039907 0.000111 20 H 0.000006 -0.000069 0.005572 -0.039919 0.382441 0.000111 21 H 0.000046 -0.001627 0.357238 0.005199 0.005197 -0.062050 22 O 0.000098 0.016354 0.246449 0.209130 -0.032240 -0.037540 23 O -0.000035 -0.000048 0.246439 -0.032237 0.209146 -0.037539 19 20 21 22 23 1 C 0.002518 -0.006343 -0.000070 0.000994 0.001072 2 C -0.006348 0.002522 -0.000070 0.001074 0.000995 3 C -0.031362 0.001797 0.000908 -0.021104 -0.000631 4 C 0.001797 -0.031322 0.000907 -0.000631 -0.021102 5 H 0.000003 0.000553 0.000000 0.000002 -0.000032 6 H 0.000553 0.000003 0.000000 -0.000032 0.000002 7 H -0.001377 -0.000049 0.000011 0.001405 -0.000023 8 H -0.000049 -0.001370 0.000011 -0.000023 0.001404 9 C 0.000292 0.001368 0.000555 0.001090 -0.007170 10 H -0.000069 0.000685 -0.001628 -0.000048 0.016351 11 H 0.000006 -0.000098 0.000046 -0.000035 0.000097 12 C 0.001371 0.000292 0.000554 -0.007176 0.001091 13 H -0.000098 0.000006 0.000046 0.000098 -0.000035 14 H 0.000686 -0.000069 -0.001627 0.016354 -0.000048 15 C 0.005572 0.005572 0.357238 0.246449 0.246439 16 C 0.382458 -0.039919 0.005199 0.209130 -0.032237 17 C -0.039907 0.382441 0.005197 -0.032240 0.209146 18 H 0.000111 0.000111 -0.062050 -0.037540 -0.037539 19 H 0.551294 -0.001044 -0.000368 -0.037965 0.002415 20 H -0.001044 0.551276 -0.000368 0.002415 -0.037957 21 H -0.000368 -0.000368 0.641447 -0.047717 -0.047717 22 O -0.037965 0.002415 -0.047717 8.238585 -0.040237 23 O 0.002415 -0.037957 -0.047717 -0.040237 8.238543 Mulliken charges: 1 1 C -0.107660 2 C -0.107674 3 C -0.157080 4 C -0.157019 5 H 0.115477 6 H 0.115472 7 H 0.127163 8 H 0.127156 9 C -0.277721 10 H 0.144558 11 H 0.143601 12 C -0.277688 13 H 0.143600 14 H 0.144568 15 C 0.199950 16 C 0.082750 17 C 0.082770 18 H 0.154951 19 H 0.169509 20 H 0.169495 21 H 0.149495 22 O -0.492848 23 O -0.492825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007817 2 C 0.007798 3 C -0.029917 4 C -0.029863 9 C 0.010437 12 C 0.010481 15 C 0.504396 16 C 0.252259 17 C 0.252265 22 O -0.492848 23 O -0.492825 APT charges: 1 1 C -0.484217 2 C -0.484330 3 C -0.592880 4 C -0.592914 5 H 0.584528 6 H 0.584517 7 H 0.460069 8 H 0.460138 9 C -0.861263 10 H 0.335003 11 H 0.546155 12 C -0.861254 13 H 0.546152 14 H 0.335029 15 C -0.539878 16 C -0.365081 17 C -0.365172 18 H 0.630439 19 H 0.517989 20 H 0.517996 21 H 0.320068 22 O -0.345573 23 O -0.345519 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100311 2 C 0.100186 3 C -0.132811 4 C -0.132776 9 C 0.019894 12 C 0.019927 15 C 0.410629 16 C 0.152908 17 C 0.152824 22 O -0.345573 23 O -0.345519 Electronic spatial extent (au): = 1390.7211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3106 Y= 0.0000 Z= -0.2103 Tot= 0.3751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8595 YY= -66.1589 ZZ= -61.7265 XY= -0.0001 XZ= -2.5995 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2779 YY= -1.5773 ZZ= 2.8551 XY= -0.0001 XZ= -2.5995 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8741 YYY= 0.0017 ZZZ= -2.9476 XYY= 5.2639 XXY= -0.0052 XXZ= 1.4965 XZZ= -3.9429 YZZ= -0.0013 YYZ= -5.0931 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.4852 YYYY= -454.7082 ZZZZ= -407.1597 XXXY= 0.0037 XXXZ= -19.5160 YYYX= -0.0065 YYYZ= -0.0064 ZZZX= 0.3663 ZZZY= 0.0057 XXYY= -253.5259 XXZZ= -216.4016 YYZZ= -137.9470 XXYZ= -0.0012 YYXZ= -3.5033 ZZXY= 0.0007 N-N= 6.605130704648D+02 E-N=-2.486080855686D+03 KE= 4.958100742887D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170418 29.026868 2 O -19.170407 29.026930 3 O -10.293243 15.889667 4 O -10.241233 15.882505 5 O -10.240705 15.893948 6 O -10.188194 15.891471 7 O -10.188169 15.885016 8 O -10.180507 15.882655 9 O -10.180310 15.889291 10 O -10.166785 15.876190 11 O -10.166273 15.886102 12 O -1.088060 2.283515 13 O -0.999365 2.767605 14 O -0.835098 1.394732 15 O -0.760569 1.677560 16 O -0.734130 1.497491 17 O -0.732319 1.513731 18 O -0.641315 1.900805 19 O -0.612383 1.610755 20 O -0.599425 1.542410 21 O -0.587119 1.401481 22 O -0.527554 1.246992 23 O -0.511443 1.103831 24 O -0.493555 1.049659 25 O -0.470952 1.359563 26 O -0.443160 1.027961 27 O -0.442924 1.608714 28 O -0.434981 1.689831 29 O -0.406466 1.392584 30 O -0.399581 1.219064 31 O -0.388402 1.812056 32 O -0.385867 1.223308 33 O -0.372154 1.422635 34 O -0.355812 1.384737 35 O -0.347141 2.474155 36 O -0.324452 1.482004 37 O -0.317514 1.405758 38 O -0.313649 1.774213 39 O -0.279421 1.502913 40 O -0.202605 1.352289 41 O -0.183881 1.752041 42 V 0.000747 1.510779 43 V 0.017762 1.637559 44 V 0.080533 0.954669 45 V 0.107038 1.041424 46 V 0.113941 1.991182 47 V 0.120979 0.961804 48 V 0.125968 1.513483 49 V 0.132779 1.334796 50 V 0.144512 1.274819 51 V 0.146399 1.253811 52 V 0.164483 1.924326 53 V 0.168393 1.647155 54 V 0.175851 1.299215 55 V 0.191591 1.262843 56 V 0.192301 1.997559 57 V 0.203082 1.233036 58 V 0.228751 1.228852 59 V 0.235371 1.167193 60 V 0.242919 1.426990 61 V 0.252988 1.464837 62 V 0.309594 1.689326 63 V 0.313869 1.507927 64 V 0.327910 1.919555 65 V 0.358509 2.544843 66 V 0.437451 1.981461 67 V 0.471533 1.808846 68 V 0.475878 1.813395 69 V 0.493249 1.677368 70 V 0.513293 2.066924 71 V 0.522670 1.955120 72 V 0.542369 2.476228 73 V 0.544450 1.921127 74 V 0.552829 1.951320 75 V 0.561821 2.276905 76 V 0.574661 2.142358 77 V 0.605512 2.269343 78 V 0.618991 1.980704 79 V 0.636790 1.989881 80 V 0.646231 2.490771 81 V 0.677824 2.473631 82 V 0.688273 2.500390 83 V 0.708612 2.479231 84 V 0.722654 2.481150 85 V 0.745092 2.569476 86 V 0.771410 2.526016 87 V 0.778590 2.229070 88 V 0.801075 2.668647 89 V 0.807673 2.458515 90 V 0.816139 2.576006 91 V 0.834040 2.514527 92 V 0.850846 2.703923 93 V 0.851642 2.260623 94 V 0.856989 2.778529 95 V 0.881751 2.806531 96 V 0.882712 2.626971 97 V 0.888650 2.727266 98 V 0.893929 2.460732 99 V 0.896035 2.577716 100 V 0.913993 2.683505 101 V 0.924717 2.584165 102 V 0.941902 2.582367 103 V 0.952615 2.695573 104 V 1.007890 2.239640 105 V 1.014798 2.431901 106 V 1.026769 2.835846 107 V 1.038003 2.336997 108 V 1.097711 3.176114 109 V 1.098667 2.941700 110 V 1.129626 2.461095 111 V 1.187414 2.701064 112 V 1.188752 3.036979 113 V 1.223377 2.411645 114 V 1.236819 2.496740 115 V 1.281811 2.620057 116 V 1.292504 2.576132 117 V 1.378438 2.658718 118 V 1.379628 2.833353 119 V 1.428206 2.612273 120 V 1.444584 2.590380 121 V 1.451156 2.633092 122 V 1.482538 2.611875 123 V 1.502799 2.854395 124 V 1.518876 2.815426 125 V 1.531082 2.760390 126 V 1.621996 2.793158 127 V 1.647266 2.765186 128 V 1.665529 2.877820 129 V 1.713856 2.911333 130 V 1.736700 2.905671 131 V 1.771986 2.929560 132 V 1.775609 3.074875 133 V 1.795646 3.099205 134 V 1.855895 3.223974 135 V 1.862698 3.107487 136 V 1.899476 3.317484 137 V 1.915655 3.229787 138 V 1.931459 3.860422 139 V 1.969254 3.391444 140 V 1.987905 3.402789 141 V 1.993990 3.617664 142 V 2.005337 3.415021 143 V 2.027629 3.666383 144 V 2.032459 3.533371 145 V 2.057468 3.452242 146 V 2.104187 3.470930 147 V 2.128647 3.540865 148 V 2.158812 3.709604 149 V 2.163904 3.696164 150 V 2.218064 3.479278 151 V 2.240059 3.497811 152 V 2.258249 3.596296 153 V 2.270220 3.523388 154 V 2.304395 3.964782 155 V 2.314316 3.629902 156 V 2.320798 3.612448 157 V 2.385399 3.744548 158 V 2.409771 3.825821 159 V 2.411520 3.714487 160 V 2.445056 3.898389 161 V 2.457724 3.856462 162 V 2.484269 3.900997 163 V 2.525510 3.951696 164 V 2.547739 4.030161 165 V 2.595637 4.300151 166 V 2.629221 4.422945 167 V 2.673293 4.227663 168 V 2.691345 4.250757 169 V 2.698610 4.367856 170 V 2.704215 4.335716 171 V 2.737040 4.261422 172 V 2.756571 4.301776 173 V 2.834033 4.416016 174 V 2.849339 4.641528 175 V 2.859936 4.635409 176 V 2.945387 4.770685 177 V 3.118592 4.888032 178 V 3.142321 4.867277 179 V 4.014619 10.856498 180 V 4.145398 10.684564 181 V 4.149640 10.153407 182 V 4.251689 10.325593 183 V 4.276349 10.302716 184 V 4.373869 10.564895 185 V 4.412445 10.415086 186 V 4.468040 10.422477 187 V 4.512129 10.458914 188 V 4.677872 10.784032 189 V 4.941193 11.865986 Total kinetic energy from orbitals= 4.958100742887D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.491 0.004 175.128 -1.187 -0.007 128.423 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 0.018799729 0.018743006 0.000377499 2 6 0.018806834 -0.018732410 0.000381999 3 6 -0.019841246 -0.001035159 -0.006994283 4 6 -0.019842501 0.001055322 -0.006986440 5 1 -0.000348182 -0.000824029 -0.002237704 6 1 -0.000348512 0.000824117 -0.002240049 7 1 0.004490898 0.000243961 0.000222547 8 1 0.004478650 -0.000255707 0.000206536 9 6 -0.000877694 -0.008982457 0.012522163 10 1 0.008471401 0.000244474 -0.003089887 11 1 -0.004657594 0.001704497 -0.004548126 12 6 -0.000878333 0.008981242 0.012524979 13 1 -0.004656159 -0.001707704 -0.004548217 14 1 0.008472974 -0.000245217 -0.003092319 15 6 0.021047361 0.000006299 -0.021550656 16 6 -0.001348163 0.021309843 0.022428664 17 6 -0.001349387 -0.021319792 0.022406071 18 1 -0.000680304 -0.000001433 0.008317212 19 1 -0.003588845 -0.005368608 -0.009602717 20 1 -0.003578096 0.005357734 -0.009578335 21 1 -0.007448653 0.000000069 -0.001848483 22 8 -0.007559410 -0.017455504 -0.001535286 23 8 -0.007564766 0.017457455 -0.001535169 ------------------------------------------------------------------- Cartesian Forces: Max 0.022428664 RMS 0.010092292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015396105 RMS 0.003650792 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 0.00053 0.00056 0.00208 0.00370 Eigenvalues --- 0.00737 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02292 0.02366 0.02511 Eigenvalues --- 0.02914 0.03109 0.03317 0.03322 0.03728 Eigenvalues --- 0.04194 0.04291 0.04732 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05787 0.06217 0.06465 Eigenvalues --- 0.08246 0.08438 0.08849 0.09478 0.11213 Eigenvalues --- 0.11794 0.12188 0.12733 0.15496 0.16237 Eigenvalues --- 0.16925 0.18888 0.23095 0.23915 0.25541 Eigenvalues --- 0.26082 0.27581 0.28274 0.29853 0.30385 Eigenvalues --- 0.31019 0.32081 0.33257 0.33972 0.35159 Eigenvalues --- 0.35179 0.36042 0.36146 0.38808 0.38932 Eigenvalues --- 0.40728 0.41005 0.43356 Eigenvectors required to have negative eigenvalues: R11 R8 D89 D91 D95 1 -0.55207 -0.55204 0.18653 -0.18644 -0.13882 D98 R23 D87 D85 D15 1 0.13878 0.13834 0.11766 -0.11761 0.11479 RFO step: Lambda0=4.447245106D-03 Lambda=-1.42542921D-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)= 0.03191488 RMS(Int)= 0.00050431 Iteration 2 RMS(Cart)= 0.00052670 RMS(Int)= 0.00021467 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65765 -0.01367 0.00000 -0.00171 -0.00223 2.65542 R2 2.62783 0.01540 0.00000 -0.00348 -0.00373 2.62410 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 2.62788 0.01539 0.00000 -0.00350 -0.00375 2.62413 R5 2.05100 0.00172 0.00000 0.00359 0.00359 2.05460 R6 2.05907 -0.00044 0.00000 -0.00090 -0.00090 2.05817 R7 2.84868 0.00304 0.00000 0.00830 0.00842 2.85710 R8 4.05155 0.00081 0.00000 0.17525 0.17542 4.22698 R9 2.05902 -0.00042 0.00000 -0.00087 -0.00087 2.05815 R10 2.84869 0.00303 0.00000 0.00829 0.00842 2.85710 R11 4.05252 0.00079 0.00000 0.17504 0.17521 4.22773 R12 2.09490 -0.00747 0.00000 -0.01613 -0.01598 2.07892 R13 2.09785 -0.00670 0.00000 -0.01456 -0.01456 2.08329 R14 2.91202 0.00339 0.00000 0.02075 0.02068 2.93270 R15 4.29246 0.00203 0.00000 0.05753 0.05760 4.35006 R16 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08329 R17 2.09491 -0.00748 0.00000 -0.01614 -0.01599 2.07892 R18 4.29314 0.00203 0.00000 0.05754 0.05760 4.35074 R19 2.07529 -0.00198 0.00000 0.00039 0.00039 2.07568 R20 2.07410 -0.00234 0.00000 -0.00116 -0.00143 2.07267 R21 2.74455 -0.01321 0.00000 -0.03742 -0.03748 2.70708 R22 2.74457 -0.01321 0.00000 -0.03743 -0.03748 2.70709 R23 2.64706 0.00413 0.00000 -0.01744 -0.01689 2.63017 R24 2.02843 0.00231 0.00000 0.00381 0.00381 2.03224 R25 2.66910 -0.00856 0.00000 -0.02613 -0.02633 2.64277 R26 2.02843 0.00231 0.00000 0.00381 0.00381 2.03224 R27 2.66903 -0.00856 0.00000 -0.02611 -0.02630 2.64273 A1 2.05844 -0.00022 0.00000 0.00590 0.00567 2.06411 A2 2.09693 -0.00005 0.00000 -0.00219 -0.00234 2.09459 A3 2.11460 -0.00009 0.00000 -0.00851 -0.00859 2.10601 A4 2.05843 -0.00022 0.00000 0.00590 0.00567 2.06410 A5 2.09694 -0.00005 0.00000 -0.00219 -0.00234 2.09459 A6 2.11460 -0.00009 0.00000 -0.00851 -0.00859 2.10601 A7 2.10638 -0.00134 0.00000 -0.01236 -0.01278 2.09361 A8 2.09754 -0.00052 0.00000 0.00066 0.00116 2.09871 A9 1.66924 0.00669 0.00000 0.03120 0.03097 1.70021 A10 2.00372 0.00024 0.00000 0.01005 0.01000 2.01372 A11 1.71045 0.00005 0.00000 0.00512 0.00562 1.71607 A12 1.69745 -0.00310 0.00000 -0.03407 -0.03414 1.66332 A13 2.10646 -0.00134 0.00000 -0.01238 -0.01280 2.09365 A14 2.09758 -0.00052 0.00000 0.00066 0.00116 2.09874 A15 1.66897 0.00670 0.00000 0.03125 0.03102 1.69999 A16 2.00367 0.00024 0.00000 0.01007 0.01002 2.01368 A17 1.71073 0.00004 0.00000 0.00503 0.00554 1.71627 A18 1.69730 -0.00310 0.00000 -0.03403 -0.03409 1.66321 A19 1.91823 -0.00015 0.00000 0.00341 0.00380 1.92203 A20 1.88370 0.00037 0.00000 -0.00508 -0.00512 1.87858 A21 1.96882 -0.00115 0.00000 -0.00091 -0.00128 1.96754 A22 1.84598 -0.00035 0.00000 -0.00173 -0.00185 1.84413 A23 1.93025 0.00092 0.00000 0.00719 0.00701 1.93726 A24 1.91220 0.00039 0.00000 -0.00329 -0.00301 1.90919 A25 2.14655 -0.00066 0.00000 0.00480 0.00494 2.15149 A26 1.96876 -0.00115 0.00000 -0.00089 -0.00126 1.96750 A27 1.88371 0.00037 0.00000 -0.00509 -0.00513 1.87858 A28 1.91826 -0.00015 0.00000 0.00340 0.00379 1.92205 A29 1.91223 0.00039 0.00000 -0.00330 -0.00302 1.90921 A30 1.93024 0.00092 0.00000 0.00719 0.00700 1.93725 A31 1.84599 -0.00035 0.00000 -0.00172 -0.00184 1.84415 A32 2.14628 -0.00066 0.00000 0.00481 0.00495 2.15122 A33 2.02282 -0.00536 0.00000 -0.05666 -0.05646 1.96636 A34 1.88855 0.00115 0.00000 0.01766 0.01730 1.90585 A35 1.88854 0.00115 0.00000 0.01767 0.01730 1.90584 A36 1.89789 -0.00031 0.00000 0.00779 0.00755 1.90544 A37 1.89787 -0.00032 0.00000 0.00779 0.00755 1.90542 A38 1.86180 0.00453 0.00000 0.01073 0.01080 1.87260 A39 1.88095 -0.00063 0.00000 -0.00869 -0.00863 1.87231 A40 1.53289 0.00304 0.00000 0.00498 0.00431 1.53721 A41 1.79098 0.00540 0.00000 0.01997 0.01982 1.81080 A42 2.30147 -0.00512 0.00000 -0.03769 -0.03748 2.26400 A43 1.90598 -0.00243 0.00000 -0.00154 -0.00169 1.90428 A44 1.94075 0.00392 0.00000 0.03396 0.03386 1.97461 A45 1.88087 -0.00063 0.00000 -0.00868 -0.00863 1.87224 A46 1.53305 0.00303 0.00000 0.00490 0.00424 1.53728 A47 1.79081 0.00540 0.00000 0.02000 0.01985 1.81066 A48 2.30132 -0.00511 0.00000 -0.03759 -0.03738 2.26394 A49 1.90604 -0.00243 0.00000 -0.00157 -0.00172 1.90432 A50 1.94088 0.00392 0.00000 0.03392 0.03382 1.97470 A51 1.07231 -0.00008 0.00000 -0.00574 -0.00593 1.06639 A52 1.81202 -0.00011 0.00000 -0.00103 -0.00105 1.81097 A53 1.81183 -0.00010 0.00000 -0.00101 -0.00103 1.81080 A54 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87002 A55 1.87451 0.00012 0.00000 -0.00450 -0.00450 1.87000 D1 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00005 D2 -2.96967 0.00233 0.00000 0.03175 0.03202 -2.93765 D3 2.96958 -0.00233 0.00000 -0.03172 -0.03198 2.93760 D4 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D5 2.95393 0.00062 0.00000 0.01165 0.01136 2.96529 D6 -0.61633 -0.00368 0.00000 0.00961 0.00943 -0.60691 D7 1.15985 -0.00333 0.00000 -0.01112 -0.01143 1.14842 D8 -0.01388 0.00297 0.00000 0.04305 0.04292 0.02903 D9 2.69903 -0.00133 0.00000 0.04100 0.04098 2.74002 D10 -1.80797 -0.00098 0.00000 0.02027 0.02013 -1.78784 D11 -2.95390 -0.00062 0.00000 -0.01168 -0.01138 -2.96528 D12 0.61652 0.00368 0.00000 -0.00964 -0.00946 0.60706 D13 -1.15999 0.00334 0.00000 0.01117 0.01147 -1.14852 D14 0.01389 -0.00298 0.00000 -0.04308 -0.04295 -0.02906 D15 -2.69888 0.00133 0.00000 -0.04105 -0.04103 -2.73991 D16 1.80779 0.00099 0.00000 -0.02024 -0.02010 1.78770 D17 -0.58735 -0.00322 0.00000 0.01139 0.01121 -0.57615 D18 1.52770 -0.00320 0.00000 0.00318 0.00314 1.53084 D19 -2.75022 -0.00349 0.00000 0.00013 0.00011 -2.75010 D20 2.95913 0.00121 0.00000 0.01843 0.01828 2.97741 D21 -1.20900 0.00123 0.00000 0.01022 0.01022 -1.19879 D22 0.79627 0.00094 0.00000 0.00716 0.00719 0.80346 D23 1.17325 0.00265 0.00000 0.02741 0.02699 1.20024 D24 -2.99489 0.00268 0.00000 0.01920 0.01892 -2.97597 D25 -0.98961 0.00239 0.00000 0.01615 0.01589 -0.97372 D26 1.01674 -0.00249 0.00000 -0.01740 -0.01715 0.99959 D27 -1.31439 0.00197 0.00000 0.02347 0.02354 -1.29085 D28 3.02727 -0.00299 0.00000 -0.01341 -0.01347 3.01380 D29 -3.13498 -0.00233 0.00000 -0.02197 -0.02166 3.12655 D30 0.81708 0.00212 0.00000 0.01890 0.01902 0.83610 D31 -1.12445 -0.00284 0.00000 -0.01798 -0.01798 -1.14243 D32 -1.10304 -0.00276 0.00000 -0.01803 -0.01763 -1.12067 D33 2.84901 0.00169 0.00000 0.02285 0.02306 2.87207 D34 0.90748 -0.00326 0.00000 -0.01404 -0.01395 0.89354 D35 2.74998 0.00349 0.00000 -0.00011 -0.00009 2.74988 D36 -1.52797 0.00319 0.00000 -0.00316 -0.00312 -1.53109 D37 0.58707 0.00322 0.00000 -0.01136 -0.01118 0.57590 D38 -0.79634 -0.00094 0.00000 -0.00716 -0.00719 -0.80353 D39 1.20890 -0.00123 0.00000 -0.01022 -0.01021 1.19869 D40 -2.95924 -0.00121 0.00000 -0.01842 -0.01827 -2.97751 D41 0.98978 -0.00239 0.00000 -0.01621 -0.01596 0.97382 D42 2.99502 -0.00268 0.00000 -0.01926 -0.01898 2.97603 D43 -1.17312 -0.00266 0.00000 -0.02747 -0.02704 -1.20017 D44 -1.01707 0.00249 0.00000 0.01743 0.01717 -0.99989 D45 1.31394 -0.00196 0.00000 -0.02337 -0.02344 1.29050 D46 -3.02756 0.00299 0.00000 0.01345 0.01351 -3.01405 D47 3.13458 0.00234 0.00000 0.02202 0.02171 -3.12689 D48 -0.81760 -0.00211 0.00000 -0.01877 -0.01890 -0.83650 D49 1.12409 0.00284 0.00000 0.01805 0.01804 1.14213 D50 1.10267 0.00276 0.00000 0.01807 0.01767 1.12035 D51 -2.84951 -0.00168 0.00000 -0.02273 -0.02294 -2.87245 D52 -0.90782 0.00327 0.00000 0.01410 0.01401 -0.89382 D53 -1.72148 0.00040 0.00000 -0.02544 -0.02546 -1.74694 D54 2.53259 0.00023 0.00000 -0.02022 -0.02031 2.51228 D55 0.46370 -0.00052 0.00000 -0.01908 -0.01933 0.44437 D56 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00014 D57 -2.09861 0.00001 0.00000 0.00932 0.00937 -2.08923 D58 2.15640 -0.00033 0.00000 0.00920 0.00935 2.16575 D59 -2.15611 0.00033 0.00000 -0.00922 -0.00937 -2.16548 D60 2.02832 0.00034 0.00000 0.00012 0.00001 2.02833 D61 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D62 2.09892 -0.00001 0.00000 -0.00934 -0.00939 2.08953 D63 0.00016 0.00000 0.00000 -0.00001 0.00000 0.00016 D64 -2.02802 -0.00034 0.00000 -0.00013 -0.00003 -2.02805 D65 -0.50870 0.00079 0.00000 0.02373 0.02387 -0.48483 D66 1.20859 0.00071 0.00000 0.02214 0.02224 1.23083 D67 1.72136 -0.00040 0.00000 0.02546 0.02549 1.74684 D68 -0.46376 0.00052 0.00000 0.01908 0.01934 -0.44442 D69 -2.53269 -0.00023 0.00000 0.02024 0.02033 -2.51236 D70 0.50870 -0.00079 0.00000 -0.02373 -0.02387 0.48483 D71 -1.20890 -0.00071 0.00000 -0.02210 -0.02220 -1.23110 D72 2.58776 0.00006 0.00000 0.00314 0.00324 2.59099 D73 -2.58752 -0.00006 0.00000 -0.00315 -0.00325 -2.59077 D74 -1.56427 -0.00246 0.00000 -0.00744 -0.00739 -1.57166 D75 -0.45636 -0.00258 0.00000 -0.01373 -0.01387 -0.47024 D76 0.45661 0.00258 0.00000 0.01371 0.01386 0.47048 D77 1.56452 0.00246 0.00000 0.00743 0.00738 1.57190 D78 -2.08502 -0.00575 0.00000 -0.05527 -0.05558 -2.14060 D79 1.98745 0.00037 0.00000 -0.00159 -0.00168 1.98577 D80 -0.05659 -0.00152 0.00000 -0.02043 -0.02047 -0.07706 D81 2.08501 0.00575 0.00000 0.05527 0.05559 2.14060 D82 -1.98747 -0.00037 0.00000 0.00160 0.00169 -1.98578 D83 0.05658 0.00152 0.00000 0.02044 0.02048 0.07706 D84 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00017 D85 -1.80663 -0.00097 0.00000 0.02204 0.02172 -1.78491 D86 1.93317 0.00480 0.00000 0.01817 0.01792 1.95108 D87 1.80694 0.00098 0.00000 -0.02202 -0.02170 1.78524 D88 0.00013 0.00001 0.00000 0.00003 0.00003 0.00016 D89 -2.54326 0.00577 0.00000 -0.00383 -0.00377 -2.54704 D90 -1.93299 -0.00480 0.00000 -0.01817 -0.01792 -1.95091 D91 2.54338 -0.00577 0.00000 0.00388 0.00382 2.54720 D92 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D93 -1.95653 -0.00009 0.00000 0.01345 0.01342 -1.94311 D94 0.03578 0.00082 0.00000 0.01262 0.01253 0.04831 D95 2.71069 -0.00652 0.00000 -0.00818 -0.00843 2.70226 D96 1.95642 0.00009 0.00000 -0.01346 -0.01343 1.94298 D97 -0.03575 -0.00082 0.00000 -0.01264 -0.01256 -0.04831 D98 -2.71067 0.00651 0.00000 0.00809 0.00834 -2.70233 Item Value Threshold Converged? Maximum Force 0.015396 0.000450 NO RMS Force 0.003651 0.000300 NO Maximum Displacement 0.121973 0.001800 NO RMS Displacement 0.031918 0.001200 NO Predicted change in Energy=-4.926482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072445 -0.702549 -0.677853 2 6 0 2.072339 0.702638 -0.677922 3 6 0 1.134839 1.360171 0.107595 4 6 0 1.135101 -1.360159 0.107756 5 1 0 2.656644 -1.246347 -1.416165 6 1 0 2.656457 1.246455 -1.416280 7 1 0 0.998511 2.435933 0.005766 8 1 0 0.998917 -2.435944 0.006076 9 6 0 0.709975 -0.775900 1.435834 10 1 0 -0.275642 -1.170111 1.724652 11 1 0 1.413040 -1.141836 2.202085 12 6 0 0.709929 0.776017 1.435789 13 1 0 1.413087 1.142056 2.201904 14 1 0 -0.275678 1.170173 1.724714 15 6 0 -2.384098 -0.000187 0.350313 16 6 0 -0.689439 0.695999 -1.003369 17 6 0 -0.689395 -0.695826 -1.003562 18 1 0 -3.445213 -0.000194 0.066553 19 1 0 -0.419305 1.383309 -1.785129 20 1 0 -0.419077 -1.382851 -1.785510 21 1 0 -2.237283 -0.000349 1.437251 22 8 0 -1.746572 1.153635 -0.210384 23 8 0 -1.746469 -1.153796 -0.210727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405187 0.000000 3 C 2.398092 1.388629 0.000000 4 C 1.388613 2.398090 2.720330 0.000000 5 H 1.087248 2.164476 3.381075 2.156473 0.000000 6 H 2.164477 1.087246 2.156489 3.381071 2.492802 7 H 3.386847 2.150545 1.089136 3.799917 4.281410 8 H 2.150554 3.386855 3.799904 1.089128 2.487161 9 C 2.515826 2.917203 2.550986 1.511913 3.484930 10 H 3.391778 3.846110 3.317628 2.154221 4.297539 11 H 2.986944 3.482987 3.274802 2.123943 3.827428 12 C 2.917206 2.515814 1.511914 2.551018 4.001661 13 H 3.482861 2.986820 2.123941 3.274723 4.510136 14 H 3.846179 3.391818 2.154236 3.317744 4.929827 15 C 4.627226 4.627209 3.780530 3.780625 5.484746 16 C 3.112861 2.780895 2.236819 2.965018 3.890935 17 C 2.780988 3.112703 2.964730 2.237219 3.416034 18 H 5.611773 5.611737 4.777987 4.778125 6.401875 19 H 3.433028 2.810251 2.449143 3.677744 4.063580 20 H 2.810231 3.432662 3.677319 2.449579 3.100823 21 H 4.851856 4.851906 3.871719 3.871643 5.800432 22 O 4.271866 3.873767 2.906252 3.837240 5.157725 23 O 3.873749 4.271757 3.837094 2.906452 4.566075 6 7 8 9 10 6 H 0.000000 7 H 2.487138 0.000000 8 H 4.281425 4.871877 0.000000 9 C 4.001658 3.527636 2.209851 0.000000 10 H 4.929751 4.193040 2.486029 1.100118 0.000000 11 H 4.510276 4.218540 2.582377 1.102430 1.755104 12 C 3.484907 2.209879 3.527646 1.551917 2.200501 13 H 3.827286 2.582442 4.218446 2.181694 2.902704 14 H 4.297566 2.486058 4.193135 2.200491 2.340283 15 C 5.484721 4.182755 4.182846 3.369477 2.775449 16 C 3.415921 2.625814 3.698458 3.174044 3.331020 17 C 3.890696 3.698065 2.626361 2.813414 2.799873 18 H 6.401820 5.068046 5.068217 4.443224 3.763533 19 H 3.100820 2.515059 4.450445 4.038819 4.342713 20 H 4.063064 4.449869 2.515848 3.467017 3.519527 21 H 5.800504 4.295926 4.295739 3.047591 2.301951 22 O 4.566121 3.037514 4.524338 3.530972 3.362707 23 O 5.157549 4.524150 3.037770 2.981289 2.430903 11 12 13 14 15 11 H 0.000000 12 C 2.181682 0.000000 13 H 2.283893 1.102428 0.000000 14 H 2.902591 1.100117 1.755114 0.000000 15 C 4.376149 3.369533 4.376268 2.775636 0.000000 16 C 4.251235 2.813206 3.859191 2.799727 2.277937 17 C 3.859447 3.174093 4.251265 3.331156 2.277918 18 H 5.428303 4.443255 5.428401 3.763669 1.098401 19 H 5.062778 3.466740 4.394575 3.519240 3.214745 20 H 4.394958 4.038828 5.062751 4.342829 3.214780 21 H 3.900362 3.047754 3.900639 2.302314 1.096808 22 O 4.590463 2.981087 3.975262 2.430722 1.432524 23 O 3.975463 3.531159 4.590699 3.363032 1.432533 16 17 18 19 20 16 C 0.000000 17 C 1.391825 0.000000 18 H 3.037055 3.037035 0.000000 19 H 1.075414 2.237543 3.807745 0.000000 20 H 2.237512 1.075415 3.807805 2.766160 0.000000 21 H 2.972768 2.972745 1.826995 3.950100 3.950111 22 O 1.398494 2.273161 2.072051 2.072247 3.267572 23 O 2.273177 1.398474 2.072055 3.267569 2.072288 21 22 23 21 H 0.000000 22 O 2.070551 0.000000 23 O 2.070548 2.307431 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 2.067954 -0.702604 -0.708169 2 6 0 2.067875 0.702583 -0.708257 3 6 0 1.141771 1.360147 0.090638 4 6 0 1.141980 -1.360183 0.090835 5 1 0 2.641474 -1.246424 -1.454790 6 1 0 2.641335 1.246378 -1.454939 7 1 0 1.004016 2.435909 -0.009238 8 1 0 1.004327 -2.435967 -0.008862 9 6 0 0.735990 -0.775897 1.424875 10 1 0 -0.245383 -1.170083 1.727830 11 1 0 1.449985 -1.141836 2.180952 12 6 0 0.735975 0.776020 1.424808 13 1 0 1.450074 1.142057 2.180736 14 1 0 -0.245371 1.170200 1.727857 15 6 0 -2.373343 -0.000136 0.383908 16 6 0 -0.698294 0.695995 -0.993992 17 6 0 -0.698280 -0.695830 -0.994165 18 1 0 -3.438426 -0.000126 0.115422 19 1 0 -0.439405 1.383289 -1.779562 20 1 0 -0.439238 -1.382871 -1.779906 21 1 0 -2.210927 -0.000286 1.468625 22 8 0 -1.743915 1.153664 -0.185908 23 8 0 -1.743864 -1.153766 -0.186218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063297 1.0593475 0.9900898 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 656.3166894940 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= 8.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exio\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000008 -0.006226 0.000009 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=164757679. 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) = -500.486801931 A.U. after 13 cycles NFock= 13 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 0.008280130 0.006083526 0.001176018 2 6 0.008282748 -0.006079255 0.001175902 3 6 -0.008670162 -0.000563252 -0.003663952 4 6 -0.008672368 0.000573325 -0.003662609 5 1 -0.000579122 -0.000242084 -0.001144215 6 1 -0.000579647 0.000241886 -0.001145375 7 1 0.002405016 0.000223381 0.000494051 8 1 0.002399734 -0.000226589 0.000485001 9 6 0.000213314 -0.002880919 0.004859983 10 1 0.003326015 -0.000537050 -0.001805531 11 1 -0.001515123 0.000579168 -0.001411035 12 6 0.000213079 0.002879263 0.004860524 13 1 -0.001514647 -0.000580588 -0.001410956 14 1 0.003326615 0.000536847 -0.001806160 15 6 0.007266293 0.000001493 -0.007850890 16 6 0.000816591 0.009598450 0.009160731 17 6 0.000815368 -0.009601857 0.009154522 18 1 -0.000427777 -0.000000716 0.003748646 19 1 -0.001635558 -0.002801083 -0.004277649 20 1 -0.001630808 0.002794004 -0.004265966 21 1 -0.003961426 0.000000345 0.000138346 22 8 -0.004078123 -0.005762033 -0.001404062 23 8 -0.004080142 0.005763740 -0.001405325 ------------------------------------------------------------------- Cartesian Forces: Max 0.009601857 RMS 0.004115345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005789210 RMS 0.001413836 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 0.00053 0.00056 0.00208 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02511 Eigenvalues --- 0.02909 0.03109 0.03317 0.03321 0.03728 Eigenvalues --- 0.04172 0.04290 0.04731 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05634 0.06218 0.06465 Eigenvalues --- 0.08243 0.08399 0.08866 0.09429 0.11207 Eigenvalues --- 0.11789 0.12180 0.12728 0.15494 0.16240 Eigenvalues --- 0.16922 0.18901 0.23092 0.23912 0.25536 Eigenvalues --- 0.26074 0.27578 0.28270 0.29839 0.30385 Eigenvalues --- 0.31002 0.32080 0.33290 0.33983 0.35159 Eigenvalues --- 0.35180 0.36042 0.36146 0.38808 0.38931 Eigenvalues --- 0.40724 0.41004 0.43298 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.55578 -0.55577 0.18274 -0.18266 -0.14313 D98 R23 D87 D85 D15 1 0.14307 0.13453 0.11438 -0.11434 0.11016 RFO step: Lambda0=7.718252760D-04 Lambda=-3.70967190D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02760414 RMS(Int)= 0.00035568 Iteration 2 RMS(Cart)= 0.00034973 RMS(Int)= 0.00016769 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65542 -0.00456 0.00000 0.00380 0.00353 2.65895 R2 2.62410 0.00579 0.00000 -0.00471 -0.00484 2.61926 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62413 0.00579 0.00000 -0.00473 -0.00486 2.61927 R5 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R6 2.05817 -0.00013 0.00000 -0.00022 -0.00022 2.05794 R7 2.85710 0.00125 0.00000 0.00508 0.00512 2.86223 R8 4.22698 0.00084 0.00000 0.12885 0.12898 4.35596 R9 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R10 2.85710 0.00125 0.00000 0.00508 0.00512 2.86222 R11 4.22773 0.00083 0.00000 0.12853 0.12866 4.35640 R12 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R13 2.08329 -0.00214 0.00000 -0.00676 -0.00676 2.07653 R14 2.93270 0.00133 0.00000 0.01206 0.01199 2.94469 R15 4.35006 0.00153 0.00000 0.07384 0.07384 4.42390 R16 2.08329 -0.00214 0.00000 -0.00676 -0.00676 2.07653 R17 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R18 4.35074 0.00154 0.00000 0.07373 0.07373 4.42447 R19 2.07568 -0.00056 0.00000 0.00032 0.00032 2.07599 R20 2.07267 -0.00060 0.00000 0.00197 0.00182 2.07449 R21 2.70708 -0.00403 0.00000 -0.01498 -0.01510 2.69198 R22 2.70709 -0.00403 0.00000 -0.01499 -0.01510 2.69199 R23 2.63017 0.00243 0.00000 -0.00815 -0.00773 2.62244 R24 2.03224 0.00091 0.00000 0.00293 0.00293 2.03517 R25 2.64277 -0.00220 0.00000 -0.01152 -0.01152 2.63125 R26 2.03224 0.00091 0.00000 0.00293 0.00293 2.03517 R27 2.64273 -0.00220 0.00000 -0.01150 -0.01150 2.63124 A1 2.06411 -0.00015 0.00000 0.00349 0.00336 2.06748 A2 2.09459 0.00001 0.00000 -0.00351 -0.00379 2.09080 A3 2.10601 -0.00008 0.00000 -0.00662 -0.00684 2.09917 A4 2.06410 -0.00015 0.00000 0.00349 0.00337 2.06747 A5 2.09459 0.00001 0.00000 -0.00352 -0.00379 2.09080 A6 2.10601 -0.00008 0.00000 -0.00662 -0.00684 2.09917 A7 2.09361 -0.00069 0.00000 -0.01171 -0.01214 2.08147 A8 2.09871 -0.00030 0.00000 0.00099 0.00123 2.09993 A9 1.70021 0.00292 0.00000 0.02254 0.02241 1.72263 A10 2.01372 0.00020 0.00000 0.00482 0.00492 2.01864 A11 1.71607 0.00019 0.00000 0.01653 0.01676 1.73283 A12 1.66332 -0.00131 0.00000 -0.02552 -0.02548 1.63784 A13 2.09365 -0.00069 0.00000 -0.01175 -0.01217 2.08148 A14 2.09874 -0.00030 0.00000 0.00099 0.00122 2.09996 A15 1.69999 0.00293 0.00000 0.02264 0.02251 1.72251 A16 2.01368 0.00020 0.00000 0.00484 0.00494 2.01863 A17 1.71627 0.00018 0.00000 0.01644 0.01667 1.73294 A18 1.66321 -0.00130 0.00000 -0.02547 -0.02544 1.63777 A19 1.92203 -0.00001 0.00000 -0.00742 -0.00717 1.91486 A20 1.87858 0.00009 0.00000 -0.00030 -0.00034 1.87824 A21 1.96754 -0.00039 0.00000 -0.00011 -0.00030 1.96725 A22 1.84413 -0.00013 0.00000 -0.00041 -0.00048 1.84366 A23 1.93726 0.00030 0.00000 0.01021 0.01007 1.94733 A24 1.90919 0.00015 0.00000 -0.00228 -0.00212 1.90708 A25 2.15149 0.00000 0.00000 0.00524 0.00506 2.15655 A26 1.96750 -0.00039 0.00000 -0.00008 -0.00027 1.96724 A27 1.87858 0.00009 0.00000 -0.00031 -0.00035 1.87823 A28 1.92205 -0.00001 0.00000 -0.00743 -0.00718 1.91487 A29 1.90921 0.00015 0.00000 -0.00230 -0.00213 1.90708 A30 1.93725 0.00030 0.00000 0.01021 0.01007 1.94732 A31 1.84415 -0.00013 0.00000 -0.00042 -0.00048 1.84367 A32 2.15122 0.00000 0.00000 0.00528 0.00510 2.15632 A33 1.96636 -0.00221 0.00000 -0.04338 -0.04335 1.92301 A34 1.90585 0.00048 0.00000 0.01021 0.01013 1.91598 A35 1.90584 0.00048 0.00000 0.01021 0.01013 1.91597 A36 1.90544 -0.00011 0.00000 0.01090 0.01095 1.91638 A37 1.90542 -0.00011 0.00000 0.01090 0.01095 1.91637 A38 1.87260 0.00167 0.00000 0.00329 0.00295 1.87555 A39 1.87231 -0.00033 0.00000 -0.00654 -0.00653 1.86579 A40 1.53721 0.00144 0.00000 0.00835 0.00785 1.54505 A41 1.81080 0.00235 0.00000 0.03145 0.03137 1.84217 A42 2.26400 -0.00236 0.00000 -0.03669 -0.03651 2.22749 A43 1.90428 -0.00096 0.00000 -0.00063 -0.00087 1.90342 A44 1.97461 0.00162 0.00000 0.02161 0.02112 1.99573 A45 1.87224 -0.00033 0.00000 -0.00654 -0.00652 1.86572 A46 1.53728 0.00144 0.00000 0.00828 0.00778 1.54506 A47 1.81066 0.00235 0.00000 0.03152 0.03144 1.84210 A48 2.26394 -0.00236 0.00000 -0.03661 -0.03643 2.22751 A49 1.90432 -0.00096 0.00000 -0.00065 -0.00089 1.90343 A50 1.97470 0.00161 0.00000 0.02156 0.02107 1.99577 A51 1.06639 -0.00019 0.00000 -0.00784 -0.00792 1.05846 A52 1.81097 -0.00015 0.00000 -0.00285 -0.00285 1.80812 A53 1.81080 -0.00015 0.00000 -0.00279 -0.00278 1.80802 A54 1.87002 0.00008 0.00000 -0.00300 -0.00316 1.86686 A55 1.87000 0.00008 0.00000 -0.00300 -0.00315 1.86685 D1 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00001 D2 -2.93765 0.00118 0.00000 0.03699 0.03716 -2.90050 D3 2.93760 -0.00118 0.00000 -0.03693 -0.03709 2.90051 D4 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D5 2.96529 0.00042 0.00000 0.02232 0.02204 2.98733 D6 -0.60691 -0.00163 0.00000 0.00779 0.00766 -0.59924 D7 1.14842 -0.00144 0.00000 -0.00812 -0.00823 1.14019 D8 0.02903 0.00160 0.00000 0.05916 0.05897 0.08801 D9 2.74002 -0.00045 0.00000 0.04462 0.04460 2.78462 D10 -1.78784 -0.00026 0.00000 0.02871 0.02870 -1.75914 D11 -2.96528 -0.00042 0.00000 -0.02234 -0.02206 -2.98734 D12 0.60706 0.00163 0.00000 -0.00786 -0.00774 0.59932 D13 -1.14852 0.00144 0.00000 0.00816 0.00827 -1.14025 D14 -0.02906 -0.00160 0.00000 -0.05917 -0.05898 -0.08805 D15 -2.73991 0.00045 0.00000 -0.04469 -0.04467 -2.78457 D16 1.78770 0.00026 0.00000 -0.02867 -0.02866 1.75904 D17 -0.57615 -0.00147 0.00000 0.00859 0.00847 -0.56767 D18 1.53084 -0.00146 0.00000 0.00546 0.00542 1.53625 D19 -2.75010 -0.00157 0.00000 0.00094 0.00096 -2.74914 D20 2.97741 0.00070 0.00000 0.02631 0.02630 3.00371 D21 -1.19879 0.00070 0.00000 0.02318 0.02324 -1.17555 D22 0.80346 0.00060 0.00000 0.01866 0.01879 0.82224 D23 1.20024 0.00110 0.00000 0.01966 0.01944 1.21968 D24 -2.97597 0.00111 0.00000 0.01653 0.01638 -2.95958 D25 -0.97372 0.00100 0.00000 0.01201 0.01193 -0.96179 D26 0.99959 -0.00104 0.00000 -0.01172 -0.01158 0.98801 D27 -1.29085 0.00101 0.00000 0.02588 0.02593 -1.26492 D28 3.01380 -0.00119 0.00000 -0.00069 -0.00077 3.01303 D29 3.12655 -0.00097 0.00000 -0.01415 -0.01382 3.11272 D30 0.83610 0.00108 0.00000 0.02345 0.02369 0.85979 D31 -1.14243 -0.00112 0.00000 -0.00312 -0.00301 -1.14544 D32 -1.12067 -0.00101 0.00000 -0.01165 -0.01141 -1.13208 D33 2.87207 0.00104 0.00000 0.02596 0.02610 2.89817 D34 0.89354 -0.00115 0.00000 -0.00061 -0.00060 0.89294 D35 2.74988 0.00157 0.00000 -0.00090 -0.00092 2.74897 D36 -1.53109 0.00146 0.00000 -0.00541 -0.00536 -1.53645 D37 0.57590 0.00147 0.00000 -0.00853 -0.00841 0.56749 D38 -0.80353 -0.00059 0.00000 -0.01868 -0.01881 -0.82234 D39 1.19869 -0.00070 0.00000 -0.02319 -0.02325 1.17544 D40 -2.97751 -0.00070 0.00000 -0.02631 -0.02630 -3.00381 D41 0.97382 -0.00101 0.00000 -0.01211 -0.01203 0.96179 D42 2.97603 -0.00111 0.00000 -0.01662 -0.01647 2.95956 D43 -1.20017 -0.00111 0.00000 -0.01974 -0.01952 -1.21969 D44 -0.99989 0.00105 0.00000 0.01183 0.01169 -0.98820 D45 1.29050 -0.00100 0.00000 -0.02572 -0.02577 1.26473 D46 -3.01405 0.00119 0.00000 0.00079 0.00087 -3.01319 D47 -3.12689 0.00098 0.00000 0.01429 0.01396 -3.11293 D48 -0.83650 -0.00107 0.00000 -0.02325 -0.02349 -0.85999 D49 1.14213 0.00112 0.00000 0.00325 0.00314 1.14527 D50 1.12035 0.00101 0.00000 0.01178 0.01154 1.13188 D51 -2.87245 -0.00104 0.00000 -0.02577 -0.02592 -2.89837 D52 -0.89382 0.00116 0.00000 0.00073 0.00072 -0.89310 D53 -1.74694 -0.00017 0.00000 -0.02749 -0.02753 -1.77447 D54 2.51228 -0.00020 0.00000 -0.02328 -0.02339 2.48889 D55 0.44437 -0.00046 0.00000 -0.02569 -0.02592 0.41845 D56 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D57 -2.08923 0.00004 0.00000 0.00199 0.00203 -2.08720 D58 2.16575 -0.00007 0.00000 -0.00206 -0.00197 2.16378 D59 -2.16548 0.00007 0.00000 0.00201 0.00192 -2.16355 D60 2.02833 0.00011 0.00000 0.00403 0.00399 2.03232 D61 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D62 2.08953 -0.00004 0.00000 -0.00204 -0.00209 2.08744 D63 0.00016 0.00000 0.00000 -0.00003 -0.00003 0.00013 D64 -2.02805 -0.00011 0.00000 -0.00407 -0.00403 -2.03208 D65 -0.48483 0.00060 0.00000 0.03170 0.03169 -0.45314 D66 1.23083 0.00048 0.00000 0.02866 0.02866 1.25949 D67 1.74684 0.00017 0.00000 0.02752 0.02756 1.77440 D68 -0.44442 0.00046 0.00000 0.02568 0.02591 -0.41851 D69 -2.51236 0.00020 0.00000 0.02329 0.02340 -2.48896 D70 0.48483 -0.00060 0.00000 -0.03169 -0.03168 0.45315 D71 -1.23110 -0.00048 0.00000 -0.02855 -0.02855 -1.25965 D72 2.59099 0.00012 0.00000 0.00448 0.00451 2.59550 D73 -2.59077 -0.00012 0.00000 -0.00453 -0.00457 -2.59533 D74 -1.57166 -0.00082 0.00000 -0.00369 -0.00366 -1.57532 D75 -0.47024 -0.00106 0.00000 -0.01269 -0.01273 -0.48297 D76 0.47048 0.00106 0.00000 0.01263 0.01268 0.48315 D77 1.57190 0.00082 0.00000 0.00363 0.00360 1.57550 D78 -2.14060 -0.00279 0.00000 -0.06264 -0.06271 -2.20331 D79 1.98577 -0.00028 0.00000 -0.02246 -0.02249 1.96328 D80 -0.07706 -0.00103 0.00000 -0.04314 -0.04331 -0.12037 D81 2.14060 0.00279 0.00000 0.06265 0.06271 2.20332 D82 -1.98578 0.00028 0.00000 0.02248 0.02250 -1.96328 D83 0.07706 0.00103 0.00000 0.04315 0.04332 0.12038 D84 0.00017 0.00000 0.00000 -0.00006 -0.00006 0.00011 D85 -1.78491 -0.00052 0.00000 0.01268 0.01264 -1.77226 D86 1.95108 0.00210 0.00000 0.03292 0.03274 1.98382 D87 1.78524 0.00053 0.00000 -0.01275 -0.01272 1.77252 D88 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D89 -2.54704 0.00263 0.00000 0.02023 0.02008 -2.52695 D90 -1.95091 -0.00210 0.00000 -0.03297 -0.03279 -1.98369 D91 2.54720 -0.00263 0.00000 -0.02022 -0.02008 2.52712 D92 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D93 -1.94311 0.00021 0.00000 0.01924 0.01916 -1.92395 D94 0.04831 0.00057 0.00000 0.02689 0.02691 0.07522 D95 2.70226 -0.00290 0.00000 -0.01003 -0.01055 2.69171 D96 1.94298 -0.00021 0.00000 -0.01923 -0.01915 1.92383 D97 -0.04831 -0.00057 0.00000 -0.02691 -0.02693 -0.07524 D98 -2.70233 0.00289 0.00000 0.00997 0.01049 -2.69184 Item Value Threshold Converged? Maximum Force 0.005789 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.118414 0.001800 NO RMS Displacement 0.027562 0.001200 NO Predicted change in Energy=-1.633479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111566 -0.703444 -0.658560 2 6 0 2.111471 0.703611 -0.658604 3 6 0 1.169843 1.364029 0.114923 4 6 0 1.170044 -1.363951 0.115012 5 1 0 2.677093 -1.244167 -1.414937 6 1 0 2.676910 1.244362 -1.415026 7 1 0 1.061173 2.443011 0.015189 8 1 0 1.061515 -2.442953 0.015346 9 6 0 0.721205 -0.779080 1.438096 10 1 0 -0.261885 -1.181961 1.705768 11 1 0 1.410806 -1.141654 2.212995 12 6 0 0.721173 0.779181 1.438080 13 1 0 1.410859 1.141804 2.212879 14 1 0 -0.261905 1.182020 1.705854 15 6 0 -2.415348 -0.000163 0.342005 16 6 0 -0.731496 0.693907 -1.002760 17 6 0 -0.731445 -0.693829 -1.002891 18 1 0 -3.488927 -0.000181 0.109024 19 1 0 -0.455294 1.351483 -1.809705 20 1 0 -0.455077 -1.351244 -1.809909 21 1 0 -2.263775 -0.000278 1.429261 22 8 0 -1.797738 1.148442 -0.231203 23 8 0 -1.797652 -1.148608 -0.231445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407054 0.000000 3 C 2.399909 1.386059 0.000000 4 C 1.386054 2.399912 2.727980 0.000000 5 H 1.088259 2.164672 3.378603 2.150880 0.000000 6 H 2.164671 1.088259 2.150887 3.378602 2.488528 7 H 3.384884 2.140709 1.089017 3.809826 4.272205 8 H 2.140713 3.384890 3.809825 1.089017 2.468378 9 C 2.516902 2.920165 2.558315 1.514623 3.490215 10 H 3.384123 3.844275 3.326062 2.148033 4.287220 11 H 2.988130 3.484539 3.276952 2.123421 3.843940 12 C 2.920149 2.516887 1.514626 2.558322 4.007401 13 H 3.484407 2.988023 2.123414 3.276866 4.522969 14 H 3.844319 3.384147 2.148043 3.326142 4.925791 15 C 4.689209 4.689202 3.842679 3.842718 5.528774 16 C 3.186544 2.863739 2.305075 3.016629 3.942651 17 C 2.863803 3.186463 3.016486 2.305305 3.477181 18 H 5.696427 5.696406 4.854404 4.854474 6.472230 19 H 3.483766 2.886704 2.519012 3.704030 4.087186 20 H 2.886677 3.483548 3.703789 2.519226 3.158791 21 H 4.898678 4.898716 3.921549 3.921476 5.835144 22 O 4.346812 3.957584 2.995467 3.903808 5.210558 23 O 3.957598 4.346772 3.903760 2.995601 4.629593 6 7 8 9 10 6 H 0.000000 7 H 2.468376 0.000000 8 H 4.272207 4.885964 0.000000 9 C 4.007419 3.538660 2.215515 0.000000 10 H 4.925739 4.212951 2.489782 1.095639 0.000000 11 H 4.523121 4.219291 2.577799 1.098853 1.748370 12 C 3.490202 2.215524 3.538666 1.558261 2.210009 13 H 3.843839 2.577840 4.219204 2.183050 2.907769 14 H 4.287238 2.489776 4.213038 2.210002 2.363981 15 C 5.528751 4.261703 4.261749 3.412637 2.809608 16 C 3.477095 2.703562 3.753841 3.199658 3.327993 17 C 3.942502 3.753630 2.703876 2.841809 2.792059 18 H 6.472183 5.165405 5.165504 4.483116 3.789459 19 H 3.158789 2.611770 4.475407 4.058529 4.337544 20 H 4.086863 4.475083 2.612171 3.501507 3.525048 21 H 5.835192 4.361713 4.361580 3.084918 2.341025 22 O 4.629591 3.148014 4.597199 3.584268 3.397275 23 O 5.210458 4.597111 3.148185 3.044431 2.472344 11 12 13 14 15 11 H 0.000000 12 C 2.183047 0.000000 13 H 2.283458 1.098852 0.000000 14 H 2.907682 1.095639 1.748380 0.000000 15 C 4.409429 3.412700 4.409549 2.809797 0.000000 16 C 4.277829 2.841693 3.889811 2.792017 2.263954 17 C 3.889950 3.199719 4.277873 3.328149 2.263945 18 H 5.453168 4.483162 5.453278 3.789609 1.098568 19 H 5.087256 3.501387 4.439332 3.524949 3.209145 20 H 4.439505 4.058535 5.087222 4.337664 3.209176 21 H 3.926771 3.085053 3.927002 2.341328 1.097770 22 O 4.638254 3.044302 4.033445 2.472266 1.424536 23 O 4.033552 3.584433 4.638453 3.397568 1.424541 16 17 18 19 20 16 C 0.000000 17 C 1.387737 0.000000 18 H 3.053072 3.053065 0.000000 19 H 1.076964 2.215967 3.835550 0.000000 20 H 2.215974 1.076963 3.835612 2.702727 0.000000 21 H 2.957110 2.957096 1.801117 3.948260 3.948255 22 O 1.392399 2.264166 2.072488 2.082078 3.247073 23 O 2.264173 1.392390 2.072489 3.247042 2.082094 21 22 23 21 H 0.000000 22 O 2.072170 0.000000 23 O 2.072167 2.297049 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 2.103597 -0.703559 -0.716370 2 6 0 2.103559 0.703495 -0.716457 3 6 0 1.183443 1.363977 0.082487 4 6 0 1.183536 -1.364002 0.082659 5 1 0 2.648225 -1.244330 -1.487898 6 1 0 2.648141 1.244199 -1.488064 7 1 0 1.072133 2.442961 -0.014277 8 1 0 1.072280 -2.443003 -0.013969 9 6 0 0.771037 -0.779071 1.417494 10 1 0 -0.204388 -1.181902 1.711939 11 1 0 1.481539 -1.141649 2.173274 12 6 0 0.771069 0.779191 1.417427 13 1 0 1.481681 1.141810 2.173081 14 1 0 -0.204310 1.182079 1.711948 15 6 0 -2.394260 -0.000058 0.407484 16 6 0 -0.747750 0.693900 -0.982809 17 6 0 -0.747760 -0.693837 -0.982896 18 1 0 -3.473804 -0.000039 0.203922 19 1 0 -0.493673 1.351438 -1.797020 20 1 0 -0.493571 -1.351289 -1.797141 21 1 0 -2.213038 -0.000144 1.490193 22 8 0 -1.792496 1.148503 -0.182422 23 8 0 -1.792510 -1.148546 -0.182591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097800 1.0248394 0.9594159 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 652.1227061611 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exio\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000010 -0.005300 0.000010 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=164757679. 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) = -500.488545203 A.U. after 13 cycles NFock= 13 Conv=0.49D-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 0.001323038 0.000252303 -0.000000768 2 6 0.001324812 -0.000251530 -0.000003209 3 6 -0.000994685 0.000062478 -0.000514582 4 6 -0.000993777 -0.000060449 -0.000516220 5 1 0.000001157 0.000008966 -0.000053873 6 1 0.000001340 -0.000009007 -0.000053666 7 1 0.000302215 0.000082890 0.000334125 8 1 0.000300149 -0.000082345 0.000330994 9 6 0.000472972 0.000038079 0.000449833 10 1 0.000233240 -0.000223838 -0.000414768 11 1 -0.000005600 0.000011913 0.000042141 12 6 0.000473125 -0.000038225 0.000450543 13 1 -0.000005806 -0.000012198 0.000042299 14 1 0.000233487 0.000223359 -0.000414862 15 6 -0.000131748 -0.000000494 -0.000642960 16 6 0.000537852 0.001381816 0.001112390 17 6 0.000536278 -0.001383001 0.001115499 18 1 -0.000050291 -0.000000170 0.000218031 19 1 -0.000291006 -0.000360481 -0.000557196 20 1 -0.000290352 0.000358786 -0.000554501 21 1 -0.000256360 0.000000616 0.000349368 22 8 -0.001360422 -0.000040505 -0.000359294 23 8 -0.001359617 0.000041036 -0.000359325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383001 RMS 0.000545590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015997 RMS 0.000250015 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 0.00053 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01527 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02903 0.03108 0.03311 0.03320 0.03727 Eigenvalues --- 0.04128 0.04286 0.04728 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05473 0.06222 0.06463 Eigenvalues --- 0.08234 0.08347 0.08869 0.09355 0.11189 Eigenvalues --- 0.11771 0.12153 0.12716 0.15486 0.16230 Eigenvalues --- 0.16913 0.18889 0.23045 0.23905 0.25522 Eigenvalues --- 0.26041 0.27576 0.28250 0.29815 0.30385 Eigenvalues --- 0.30983 0.32068 0.33291 0.33976 0.35159 Eigenvalues --- 0.35180 0.36041 0.36145 0.38808 0.38930 Eigenvalues --- 0.40717 0.40987 0.43209 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.55810 -0.55808 0.18004 -0.17998 -0.14547 D98 R23 D87 D85 D6 1 0.14540 0.13253 0.11198 -0.11195 -0.10531 RFO step: Lambda0=3.122526650D-06 Lambda=-2.26764914D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00865496 RMS(Int)= 0.00007927 Iteration 2 RMS(Cart)= 0.00007112 RMS(Int)= 0.00004505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00008 0.00000 0.00190 0.00190 2.66084 R2 2.61926 0.00101 0.00000 0.00047 0.00047 2.61973 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61927 0.00102 0.00000 0.00045 0.00045 2.61972 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.86223 0.00009 0.00000 0.00073 0.00070 2.86293 R8 4.35596 0.00065 0.00000 0.02382 0.02384 4.37980 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86222 0.00009 0.00000 0.00075 0.00072 2.86294 R11 4.35640 0.00064 0.00000 0.02328 0.02331 4.37970 R12 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07021 R13 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R14 2.94469 -0.00003 0.00000 0.00035 0.00032 2.94500 R15 4.42390 0.00052 0.00000 -0.00082 -0.00083 4.42306 R16 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R17 2.07046 0.00016 0.00000 -0.00019 -0.00025 2.07021 R18 4.42447 0.00052 0.00000 -0.00130 -0.00131 4.42316 R19 2.07599 0.00000 0.00000 -0.00089 -0.00089 2.07510 R20 2.07449 0.00027 0.00000 0.00178 0.00181 2.07630 R21 2.69198 -0.00013 0.00000 0.00082 0.00078 2.69277 R22 2.69199 -0.00013 0.00000 0.00080 0.00077 2.69276 R23 2.62244 0.00089 0.00000 0.00197 0.00206 2.62450 R24 2.03517 0.00012 0.00000 0.00058 0.00058 2.03574 R25 2.63125 0.00053 0.00000 0.00102 0.00109 2.63234 R26 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R27 2.63124 0.00053 0.00000 0.00106 0.00113 2.63236 A1 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06773 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.09917 0.00008 0.00000 0.00010 0.00010 2.09926 A4 2.06747 -0.00010 0.00000 0.00029 0.00028 2.06775 A5 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A7 2.08147 -0.00005 0.00000 -0.00066 -0.00070 2.08077 A8 2.09993 -0.00011 0.00000 -0.00058 -0.00058 2.09935 A9 1.72263 0.00058 0.00000 0.00431 0.00433 1.72696 A10 2.01864 0.00000 0.00000 -0.00184 -0.00183 2.01680 A11 1.73283 0.00002 0.00000 0.00643 0.00643 1.73925 A12 1.63784 -0.00025 0.00000 -0.00370 -0.00372 1.63412 A13 2.08148 -0.00005 0.00000 -0.00069 -0.00072 2.08076 A14 2.09996 -0.00011 0.00000 -0.00063 -0.00063 2.09933 A15 1.72251 0.00058 0.00000 0.00445 0.00447 1.72697 A16 2.01863 0.00000 0.00000 -0.00185 -0.00184 2.01679 A17 1.73294 0.00002 0.00000 0.00637 0.00636 1.73930 A18 1.63777 -0.00025 0.00000 -0.00361 -0.00363 1.63415 A19 1.91486 0.00000 0.00000 -0.00498 -0.00500 1.90986 A20 1.87824 -0.00003 0.00000 0.00160 0.00162 1.87986 A21 1.96725 0.00007 0.00000 0.00050 0.00051 1.96776 A22 1.84366 0.00003 0.00000 0.00028 0.00029 1.84395 A23 1.94733 -0.00006 0.00000 0.00254 0.00254 1.94987 A24 1.90708 0.00000 0.00000 0.00005 0.00004 1.90711 A25 2.15655 0.00021 0.00000 -0.00176 -0.00178 2.15476 A26 1.96724 0.00007 0.00000 0.00051 0.00052 1.96775 A27 1.87823 -0.00003 0.00000 0.00162 0.00164 1.87987 A28 1.91487 0.00000 0.00000 -0.00498 -0.00501 1.90986 A29 1.90708 0.00000 0.00000 0.00005 0.00003 1.90711 A30 1.94732 -0.00006 0.00000 0.00254 0.00255 1.94987 A31 1.84367 0.00003 0.00000 0.00026 0.00027 1.84394 A32 2.15632 0.00021 0.00000 -0.00156 -0.00159 2.15473 A33 1.92301 0.00018 0.00000 -0.00307 -0.00313 1.91988 A34 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91578 A35 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A36 1.91638 -0.00023 0.00000 0.00262 0.00274 1.91913 A37 1.91637 -0.00023 0.00000 0.00264 0.00275 1.91913 A38 1.87555 0.00038 0.00000 -0.00169 -0.00193 1.87362 A39 1.86579 -0.00010 0.00000 -0.00149 -0.00150 1.86429 A40 1.54505 0.00016 0.00000 -0.00007 -0.00011 1.54494 A41 1.84217 0.00054 0.00000 0.01962 0.01966 1.86182 A42 2.22749 -0.00024 0.00000 -0.00798 -0.00797 2.21952 A43 1.90342 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A44 1.99573 0.00010 0.00000 -0.00078 -0.00084 1.99489 A45 1.86572 -0.00010 0.00000 -0.00140 -0.00141 1.86432 A46 1.54506 0.00016 0.00000 0.00001 -0.00003 1.54503 A47 1.84210 0.00054 0.00000 0.01968 0.01972 1.86183 A48 2.22751 -0.00024 0.00000 -0.00802 -0.00802 2.21948 A49 1.90343 -0.00017 0.00000 -0.00083 -0.00095 1.90249 A50 1.99577 0.00010 0.00000 -0.00083 -0.00090 1.99487 A51 1.05846 -0.00018 0.00000 0.00290 0.00289 1.06135 A52 1.80812 0.00013 0.00000 0.01458 0.01453 1.82266 A53 1.80802 0.00013 0.00000 0.01465 0.01460 1.82262 A54 1.86686 -0.00004 0.00000 -0.00117 -0.00140 1.86546 A55 1.86685 -0.00004 0.00000 -0.00116 -0.00139 1.86546 D1 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00003 D2 -2.90050 0.00009 0.00000 0.00129 0.00129 -2.89921 D3 2.90051 -0.00009 0.00000 -0.00125 -0.00125 2.89925 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 2.98733 0.00015 0.00000 0.00889 0.00888 2.99622 D6 -0.59924 -0.00025 0.00000 0.00042 0.00043 -0.59881 D7 1.14019 -0.00022 0.00000 -0.00126 -0.00127 1.13892 D8 0.08801 0.00025 0.00000 0.01029 0.01029 0.09830 D9 2.78462 -0.00015 0.00000 0.00183 0.00184 2.78646 D10 -1.75914 -0.00012 0.00000 0.00015 0.00014 -1.75899 D11 -2.98734 -0.00015 0.00000 -0.00883 -0.00883 -2.99617 D12 0.59932 0.00025 0.00000 -0.00056 -0.00057 0.59875 D13 -1.14025 0.00022 0.00000 0.00130 0.00131 -1.13894 D14 -0.08805 -0.00025 0.00000 -0.01019 -0.01018 -0.09823 D15 -2.78457 0.00015 0.00000 -0.00192 -0.00192 -2.78650 D16 1.75904 0.00012 0.00000 -0.00005 -0.00004 1.75900 D17 -0.56767 -0.00029 0.00000 0.00054 0.00054 -0.56713 D18 1.53625 -0.00027 0.00000 0.00201 0.00201 1.53826 D19 -2.74914 -0.00025 0.00000 0.00064 0.00064 -2.74850 D20 3.00371 0.00011 0.00000 0.00825 0.00825 3.01197 D21 -1.17555 0.00013 0.00000 0.00972 0.00972 -1.16583 D22 0.82224 0.00014 0.00000 0.00835 0.00835 0.83060 D23 1.21968 0.00022 0.00000 0.00322 0.00324 1.22291 D24 -2.95958 0.00023 0.00000 0.00469 0.00470 -2.95488 D25 -0.96179 0.00025 0.00000 0.00332 0.00334 -0.95846 D26 0.98801 -0.00011 0.00000 -0.00171 -0.00172 0.98629 D27 -1.26492 0.00010 0.00000 0.00714 0.00714 -1.25778 D28 3.01303 -0.00010 0.00000 0.00600 0.00598 3.01901 D29 3.11272 0.00001 0.00000 0.00063 0.00065 3.11338 D30 0.85979 0.00023 0.00000 0.00949 0.00951 0.86931 D31 -1.14544 0.00002 0.00000 0.00835 0.00835 -1.13709 D32 -1.13208 -0.00004 0.00000 -0.00105 -0.00103 -1.13312 D33 2.89817 0.00018 0.00000 0.00781 0.00782 2.90600 D34 0.89294 -0.00003 0.00000 0.00667 0.00666 0.89960 D35 2.74897 0.00025 0.00000 -0.00040 -0.00041 2.74855 D36 -1.53645 0.00027 0.00000 -0.00176 -0.00176 -1.53821 D37 0.56749 0.00029 0.00000 -0.00030 -0.00030 0.56718 D38 -0.82234 -0.00014 0.00000 -0.00831 -0.00831 -0.83065 D39 1.17544 -0.00013 0.00000 -0.00966 -0.00966 1.16578 D40 -3.00381 -0.00011 0.00000 -0.00820 -0.00820 -3.01201 D41 0.96179 -0.00025 0.00000 -0.00330 -0.00332 0.95848 D42 2.95956 -0.00023 0.00000 -0.00465 -0.00466 2.95490 D43 -1.21969 -0.00022 0.00000 -0.00319 -0.00320 -1.22289 D44 -0.98820 0.00012 0.00000 0.00186 0.00186 -0.98634 D45 1.26473 -0.00010 0.00000 -0.00700 -0.00700 1.25773 D46 -3.01319 0.00010 0.00000 -0.00588 -0.00586 -3.01905 D47 -3.11293 -0.00001 0.00000 -0.00049 -0.00051 -3.11344 D48 -0.85999 -0.00023 0.00000 -0.00934 -0.00937 -0.86936 D49 1.14527 -0.00002 0.00000 -0.00823 -0.00823 1.13704 D50 1.13188 0.00004 0.00000 0.00118 0.00117 1.13306 D51 -2.89837 -0.00018 0.00000 -0.00767 -0.00769 -2.90605 D52 -0.89310 0.00003 0.00000 -0.00655 -0.00655 -0.89965 D53 -1.77447 -0.00016 0.00000 -0.00502 -0.00498 -1.77945 D54 2.48889 -0.00013 0.00000 -0.00464 -0.00461 2.48428 D55 0.41845 -0.00011 0.00000 -0.00623 -0.00620 0.41225 D56 0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00003 D57 -2.08720 0.00000 0.00000 -0.00254 -0.00255 -2.08975 D58 2.16378 0.00000 0.00000 -0.00438 -0.00441 2.15937 D59 -2.16355 0.00000 0.00000 0.00411 0.00414 -2.15942 D60 2.03232 0.00000 0.00000 0.00171 0.00172 2.03404 D61 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00002 D62 2.08744 0.00000 0.00000 0.00224 0.00225 2.08970 D63 0.00013 0.00000 0.00000 -0.00016 -0.00016 -0.00003 D64 -2.03208 0.00000 0.00000 -0.00200 -0.00201 -2.03409 D65 -0.45314 0.00014 0.00000 0.00693 0.00691 -0.44623 D66 1.25949 0.00019 0.00000 0.01661 0.01662 1.27611 D67 1.77440 0.00016 0.00000 0.00514 0.00510 1.77950 D68 -0.41851 0.00011 0.00000 0.00633 0.00631 -0.41220 D69 -2.48896 0.00013 0.00000 0.00476 0.00474 -2.48422 D70 0.45315 -0.00014 0.00000 -0.00697 -0.00694 0.44621 D71 -1.25965 -0.00019 0.00000 -0.01652 -0.01654 -1.27619 D72 2.59550 0.00007 0.00000 -0.00371 -0.00378 2.59172 D73 -2.59533 -0.00007 0.00000 0.00359 0.00366 -2.59167 D74 -1.57532 -0.00002 0.00000 -0.00427 -0.00427 -1.57959 D75 -0.48297 -0.00017 0.00000 0.00303 0.00318 -0.47979 D76 0.48315 0.00017 0.00000 -0.00318 -0.00332 0.47983 D77 1.57550 0.00002 0.00000 0.00413 0.00412 1.57963 D78 -2.20331 -0.00039 0.00000 -0.03771 -0.03765 -2.24096 D79 1.96328 -0.00043 0.00000 -0.03544 -0.03540 1.92789 D80 -0.12037 -0.00025 0.00000 -0.03910 -0.03912 -0.15949 D81 2.20332 0.00039 0.00000 0.03772 0.03766 2.24098 D82 -1.96328 0.00043 0.00000 0.03546 0.03542 -1.92786 D83 0.12038 0.00025 0.00000 0.03911 0.03913 0.15951 D84 0.00011 0.00000 0.00000 -0.00009 -0.00009 0.00003 D85 -1.77226 -0.00001 0.00000 0.00484 0.00486 -1.76740 D86 1.98382 0.00049 0.00000 0.02169 0.02170 2.00552 D87 1.77252 0.00001 0.00000 -0.00518 -0.00520 1.76733 D88 0.00015 0.00000 0.00000 -0.00025 -0.00025 -0.00010 D89 -2.52695 0.00051 0.00000 0.01659 0.01659 -2.51036 D90 -1.98369 -0.00049 0.00000 -0.02176 -0.02177 -2.00547 D91 2.52712 -0.00050 0.00000 -0.01683 -0.01683 2.51029 D92 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D93 -1.92395 0.00006 0.00000 0.01657 0.01651 -1.90744 D94 0.07522 0.00013 0.00000 0.02442 0.02442 0.09964 D95 2.69171 -0.00041 0.00000 0.00745 0.00742 2.69913 D96 1.92383 -0.00006 0.00000 -0.01647 -0.01642 1.90742 D97 -0.07524 -0.00013 0.00000 -0.02445 -0.02445 -0.09969 D98 -2.69184 0.00041 0.00000 -0.00725 -0.00722 -2.69906 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.043737 0.001800 NO RMS Displacement 0.008641 0.001200 NO Predicted change in Energy=-1.137693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119035 -0.703922 -0.656155 2 6 0 2.118967 0.704135 -0.656151 3 6 0 1.176556 1.365003 0.116464 4 6 0 1.176650 -1.364869 0.116434 5 1 0 2.684601 -1.244053 -1.413003 6 1 0 2.684472 1.244322 -1.413005 7 1 0 1.074512 2.445157 0.021972 8 1 0 1.074740 -2.445039 0.021970 9 6 0 0.726374 -0.779171 1.439099 10 1 0 -0.257007 -1.184622 1.701218 11 1 0 1.413336 -1.141802 2.216405 12 6 0 0.726302 0.779257 1.439108 13 1 0 1.413208 1.141944 2.216439 14 1 0 -0.257124 1.184614 1.701213 15 6 0 -2.426982 -0.000135 0.339059 16 6 0 -0.740044 0.694396 -1.000955 17 6 0 -0.739950 -0.694430 -1.000977 18 1 0 -3.504587 -0.000180 0.127920 19 1 0 -0.460847 1.345279 -1.812688 20 1 0 -0.460739 -1.345221 -1.812783 21 1 0 -2.256706 -0.000153 1.424513 22 8 0 -1.820883 1.147954 -0.248324 23 8 0 -1.820769 -1.148130 -0.248384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408057 0.000000 3 C 2.401179 1.386297 0.000000 4 C 1.386303 2.401172 2.729872 0.000000 5 H 1.088312 2.165226 3.379444 2.151207 0.000000 6 H 2.165224 1.088313 2.151197 3.379436 2.488375 7 H 3.386382 2.140536 1.089071 3.812565 4.273384 8 H 2.140536 3.386378 3.812573 1.089071 2.468434 9 C 2.516994 2.920545 2.559201 1.515002 3.490738 10 H 3.381399 3.843156 3.326731 2.144621 4.284269 11 H 2.990209 3.486686 3.278702 2.125007 3.846969 12 C 2.920557 2.516996 1.514997 2.559210 4.007899 13 H 3.486719 2.990242 2.125007 3.278732 4.525734 14 H 3.843161 3.381396 2.144623 3.326725 4.924481 15 C 4.706596 4.706601 3.859876 3.859822 5.544848 16 C 3.201330 2.879745 2.317692 3.027020 3.956711 17 C 2.879721 3.201297 3.027034 2.317640 3.492764 18 H 5.721464 5.721468 4.876162 4.876114 6.498285 19 H 3.491788 2.898980 2.530435 3.707804 4.093682 20 H 2.899015 3.491783 3.707836 2.530476 3.172259 21 H 4.896079 4.896091 3.919431 3.919369 5.832264 22 O 4.372497 3.985689 3.027346 3.928426 5.232357 23 O 3.985682 4.372492 3.928474 3.027307 4.654449 6 7 8 9 10 6 H 0.000000 7 H 2.468427 0.000000 8 H 4.273379 4.890196 0.000000 9 C 4.007888 3.539173 2.214662 0.000000 10 H 4.924475 4.215224 2.486378 1.095508 0.000000 11 H 4.525703 4.218604 2.574610 1.098919 1.748513 12 C 3.490740 2.214667 3.539177 1.558428 2.211882 13 H 3.847007 2.574639 4.218613 2.183272 2.909979 14 H 4.284263 2.486378 4.215223 2.211883 2.369237 15 C 5.544851 4.282577 4.282541 3.429379 2.822636 16 C 3.492781 2.721058 3.767740 3.205565 3.326525 17 C 3.956665 3.767719 2.721057 2.848027 2.788437 18 H 6.498284 5.192211 5.192186 4.497449 3.798018 19 H 3.172218 2.633066 4.482243 4.061637 4.334684 20 H 4.093643 4.482219 2.633176 3.507761 3.523564 21 H 5.832279 4.363907 4.363844 3.083156 2.340583 22 O 4.654460 3.184197 4.622476 3.612441 3.418674 23 O 5.232339 4.622495 3.184185 3.077607 2.499526 11 12 13 14 15 11 H 0.000000 12 C 2.183272 0.000000 13 H 2.283746 1.098919 0.000000 14 H 2.909995 1.095509 1.748510 0.000000 15 C 4.424463 3.429397 4.424472 2.822655 0.000000 16 C 4.284865 2.848031 3.897232 2.788411 2.263575 17 C 3.897221 3.205568 4.284871 3.326524 2.263585 18 H 5.463610 4.497461 5.463613 3.798027 1.098095 19 H 5.092319 3.507688 4.448290 3.523466 3.210271 20 H 4.448358 4.061683 5.092376 4.334708 3.210263 21 H 3.924241 3.083185 3.924258 2.340634 1.098729 22 O 4.666695 3.077583 4.066256 2.499477 1.424950 23 O 4.066283 3.612481 4.666733 3.418715 1.424947 16 17 18 19 20 16 C 0.000000 17 C 1.388826 0.000000 18 H 3.065859 3.065878 0.000000 19 H 1.077270 2.212959 3.852346 0.000000 20 H 2.212943 1.077273 3.852333 2.690500 0.000000 21 H 2.943732 2.943735 1.799545 3.938879 3.938882 22 O 1.392975 2.264791 2.072349 2.082275 3.242444 23 O 2.264781 1.392986 2.072350 3.242457 2.082276 21 22 23 21 H 0.000000 22 O 2.075205 0.000000 23 O 2.075205 2.296084 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 2.110585 -0.704079 -0.723588 2 6 0 2.110595 0.703978 -0.723652 3 6 0 1.194076 1.364937 0.079433 4 6 0 1.194020 -1.364935 0.079538 5 1 0 2.650985 -1.244279 -1.498557 6 1 0 2.650993 1.244096 -1.498680 7 1 0 1.089046 2.445092 -0.011715 8 1 0 1.089006 -2.445104 -0.011478 9 6 0 0.787414 -0.779148 1.416235 10 1 0 -0.186860 -1.184531 1.710497 11 1 0 1.499489 -1.141780 2.170601 12 6 0 0.787427 0.779280 1.416167 13 1 0 1.499487 1.141966 2.170525 14 1 0 -0.186847 1.184706 1.710377 15 6 0 -2.400294 0.000012 0.420208 16 6 0 -0.758191 0.694383 -0.974467 17 6 0 -0.758174 -0.694443 -0.974423 18 1 0 -3.484246 0.000017 0.244538 19 1 0 -0.505741 1.345211 -1.794956 20 1 0 -0.505784 -1.345289 -1.794920 21 1 0 -2.194496 0.000037 1.499491 22 8 0 -1.813730 1.148038 -0.186803 23 8 0 -1.813743 -1.148046 -0.186750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093507 1.0139435 0.9497339 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 650.6366698081 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exio\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000012 -0.002120 0.000006 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=164757679. 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) = -500.488665553 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 -0.000043895 -0.000064608 0.000008413 2 6 -0.000039879 0.000064923 0.000007298 3 6 0.000354718 -0.000045227 -0.000027672 4 6 0.000359928 0.000046434 -0.000026195 5 1 0.000015372 -0.000007223 0.000024159 6 1 0.000015774 0.000007148 0.000024616 7 1 -0.000033312 -0.000005885 0.000012515 8 1 -0.000035665 0.000006258 0.000010883 9 6 -0.000001094 0.000014766 0.000015378 10 1 -0.000010852 0.000090164 0.000077754 11 1 0.000023977 0.000002994 -0.000048821 12 6 -0.000000539 -0.000015082 0.000017977 13 1 0.000024132 -0.000003350 -0.000048955 14 1 -0.000010195 -0.000090319 0.000076609 15 6 -0.000091328 -0.000000435 -0.000607326 16 6 -0.000282502 -0.000245123 0.000052165 17 6 -0.000289162 0.000245542 0.000051619 18 1 0.000071499 -0.000000219 -0.000029106 19 1 0.000050812 0.000005935 0.000045280 20 1 0.000053071 -0.000006343 0.000047511 21 1 0.000198179 0.000000242 -0.000114045 22 8 -0.000164959 -0.000158772 0.000214766 23 8 -0.000164081 0.000158180 0.000215176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607326 RMS 0.000134279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325798 RMS 0.000062483 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 --- -0.04201 0.00053 0.00118 0.00208 0.00369 Eigenvalues --- 0.00707 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02290 0.02364 0.02509 Eigenvalues --- 0.02904 0.03108 0.03306 0.03319 0.03727 Eigenvalues --- 0.04103 0.04285 0.04726 0.05030 0.05274 Eigenvalues --- 0.05284 0.05447 0.05487 0.06210 0.06462 Eigenvalues --- 0.08228 0.08326 0.08867 0.09323 0.11183 Eigenvalues --- 0.11770 0.12149 0.12713 0.15479 0.16222 Eigenvalues --- 0.16905 0.18876 0.22984 0.23902 0.25515 Eigenvalues --- 0.26023 0.27571 0.28223 0.29812 0.30384 Eigenvalues --- 0.30982 0.32065 0.33284 0.33970 0.35158 Eigenvalues --- 0.35179 0.36041 0.36145 0.38808 0.38929 Eigenvalues --- 0.40714 0.40980 0.43209 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.56341 -0.56322 0.17312 -0.17300 -0.14710 D98 R23 D87 D85 D12 1 0.14699 0.13290 0.11387 -0.11375 0.10520 RFO step: Lambda0=2.431438551D-06 Lambda=-8.04400672D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186933 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66084 0.00001 0.00000 -0.00051 -0.00051 2.66034 R2 2.61973 -0.00007 0.00000 0.00040 0.00041 2.62014 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61972 -0.00006 0.00000 0.00045 0.00045 2.62017 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 2.86293 -0.00004 0.00000 0.00029 0.00029 2.86322 R8 4.37980 0.00024 0.00000 -0.00275 -0.00275 4.37705 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R11 4.37970 0.00024 0.00000 -0.00209 -0.00209 4.37761 R12 2.07021 0.00002 0.00000 0.00004 0.00003 2.07024 R13 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R14 2.94500 -0.00014 0.00000 -0.00044 -0.00044 2.94456 R15 4.42306 0.00003 0.00000 0.01183 0.01183 4.43489 R16 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R17 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R18 4.42316 0.00003 0.00000 0.01170 0.01170 4.43486 R19 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R20 2.07630 0.00007 0.00000 -0.00015 -0.00015 2.07615 R21 2.69277 -0.00033 0.00000 -0.00114 -0.00115 2.69162 R22 2.69276 -0.00033 0.00000 -0.00112 -0.00112 2.69164 R23 2.62450 -0.00016 0.00000 0.00069 0.00069 2.62519 R24 2.03574 -0.00002 0.00000 0.00003 0.00003 2.03578 R25 2.63234 -0.00001 0.00000 -0.00013 -0.00013 2.63221 R26 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03577 R27 2.63236 -0.00001 0.00000 -0.00021 -0.00021 2.63216 A1 2.06773 -0.00002 0.00000 -0.00019 -0.00019 2.06754 A2 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A3 2.09926 0.00001 0.00000 0.00007 0.00007 2.09934 A4 2.06775 -0.00002 0.00000 -0.00025 -0.00025 2.06750 A5 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A6 2.09925 0.00001 0.00000 0.00010 0.00010 2.09935 A7 2.08077 -0.00001 0.00000 -0.00006 -0.00006 2.08070 A8 2.09935 0.00002 0.00000 -0.00036 -0.00036 2.09899 A9 1.72696 0.00007 0.00000 0.00052 0.00052 1.72747 A10 2.01680 -0.00001 0.00000 -0.00043 -0.00043 2.01638 A11 1.73925 -0.00002 0.00000 0.00050 0.00050 1.73975 A12 1.63412 -0.00007 0.00000 0.00092 0.00092 1.63503 A13 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A14 2.09933 0.00002 0.00000 -0.00028 -0.00029 2.09905 A15 1.72697 0.00007 0.00000 0.00039 0.00039 1.72736 A16 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01640 A17 1.73930 -0.00002 0.00000 0.00046 0.00046 1.73976 A18 1.63415 -0.00007 0.00000 0.00077 0.00077 1.63491 A19 1.90986 0.00000 0.00000 0.00061 0.00061 1.91047 A20 1.87986 -0.00001 0.00000 -0.00019 -0.00019 1.87967 A21 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96758 A22 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A23 1.94987 -0.00001 0.00000 -0.00083 -0.00083 1.94904 A24 1.90711 -0.00001 0.00000 0.00027 0.00027 1.90739 A25 2.15476 0.00002 0.00000 0.00108 0.00107 2.15583 A26 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A27 1.87987 -0.00001 0.00000 -0.00022 -0.00022 1.87965 A28 1.90986 0.00000 0.00000 0.00060 0.00061 1.91047 A29 1.90711 -0.00001 0.00000 0.00027 0.00027 1.90739 A30 1.94987 -0.00001 0.00000 -0.00083 -0.00083 1.94904 A31 1.84394 0.00003 0.00000 0.00038 0.00039 1.84433 A32 2.15473 0.00002 0.00000 0.00109 0.00108 2.15581 A33 1.91988 0.00011 0.00000 0.00080 0.00080 1.92069 A34 1.91578 -0.00001 0.00000 0.00039 0.00039 1.91618 A35 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91616 A36 1.91913 -0.00013 0.00000 -0.00112 -0.00113 1.91800 A37 1.91913 -0.00013 0.00000 -0.00115 -0.00115 1.91798 A38 1.87362 0.00017 0.00000 0.00069 0.00069 1.87431 A39 1.86429 -0.00002 0.00000 0.00003 0.00003 1.86431 A40 1.54494 -0.00007 0.00000 -0.00018 -0.00018 1.54476 A41 1.86182 0.00011 0.00000 0.00300 0.00300 1.86482 A42 2.21952 0.00003 0.00000 -0.00109 -0.00109 2.21843 A43 1.90251 -0.00002 0.00000 -0.00030 -0.00030 1.90221 A44 1.99489 -0.00001 0.00000 -0.00018 -0.00018 1.99470 A45 1.86432 -0.00002 0.00000 -0.00012 -0.00012 1.86419 A46 1.54503 -0.00007 0.00000 -0.00043 -0.00043 1.54460 A47 1.86183 0.00011 0.00000 0.00297 0.00297 1.86480 A48 2.21948 0.00003 0.00000 -0.00097 -0.00097 2.21852 A49 1.90249 -0.00002 0.00000 -0.00022 -0.00022 1.90226 A50 1.99487 -0.00001 0.00000 -0.00011 -0.00011 1.99476 A51 1.06135 -0.00005 0.00000 -0.00406 -0.00406 1.05729 A52 1.82266 0.00011 0.00000 0.00102 0.00101 1.82367 A53 1.82262 0.00011 0.00000 0.00108 0.00107 1.82369 A54 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A55 1.86546 -0.00006 0.00000 -0.00002 -0.00001 1.86545 D1 0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00007 D2 -2.89921 -0.00001 0.00000 -0.00080 -0.00080 -2.90001 D3 2.89925 0.00001 0.00000 0.00069 0.00069 2.89994 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 2.99622 0.00000 0.00000 0.00062 0.00062 2.99684 D6 -0.59881 0.00001 0.00000 -0.00124 -0.00124 -0.60005 D7 1.13892 -0.00002 0.00000 -0.00016 -0.00016 1.13876 D8 0.09830 -0.00001 0.00000 -0.00021 -0.00021 0.09809 D9 2.78646 0.00000 0.00000 -0.00207 -0.00207 2.78439 D10 -1.75899 -0.00003 0.00000 -0.00099 -0.00099 -1.75998 D11 -2.99617 0.00000 0.00000 -0.00076 -0.00076 -2.99692 D12 0.59875 -0.00001 0.00000 0.00146 0.00146 0.60021 D13 -1.13894 0.00002 0.00000 0.00014 0.00014 -1.13880 D14 -0.09823 0.00001 0.00000 -0.00002 -0.00002 -0.09825 D15 -2.78650 0.00000 0.00000 0.00219 0.00219 -2.78431 D16 1.75900 0.00003 0.00000 0.00088 0.00088 1.75987 D17 -0.56713 0.00000 0.00000 -0.00143 -0.00143 -0.56856 D18 1.53826 -0.00002 0.00000 -0.00133 -0.00133 1.53693 D19 -2.74850 0.00001 0.00000 -0.00069 -0.00068 -2.74918 D20 3.01197 -0.00001 0.00000 0.00062 0.00062 3.01258 D21 -1.16583 -0.00002 0.00000 0.00071 0.00071 -1.16512 D22 0.83060 0.00001 0.00000 0.00136 0.00136 0.83196 D23 1.22291 0.00005 0.00000 -0.00033 -0.00033 1.22258 D24 -2.95488 0.00003 0.00000 -0.00024 -0.00023 -2.95512 D25 -0.95846 0.00006 0.00000 0.00041 0.00041 -0.95804 D26 0.98629 0.00000 0.00000 0.00009 0.00009 0.98639 D27 -1.25778 0.00000 0.00000 0.00131 0.00131 -1.25647 D28 3.01901 0.00002 0.00000 0.00122 0.00122 3.02024 D29 3.11338 0.00001 0.00000 0.00032 0.00032 3.11370 D30 0.86931 0.00001 0.00000 0.00154 0.00154 0.87085 D31 -1.13709 0.00003 0.00000 0.00145 0.00145 -1.13564 D32 -1.13312 -0.00002 0.00000 0.00016 0.00016 -1.13295 D33 2.90600 -0.00002 0.00000 0.00138 0.00138 2.90738 D34 0.89960 0.00000 0.00000 0.00129 0.00129 0.90090 D35 2.74855 -0.00001 0.00000 0.00041 0.00041 2.74896 D36 -1.53821 0.00002 0.00000 0.00105 0.00105 -1.53716 D37 0.56718 0.00000 0.00000 0.00115 0.00115 0.56834 D38 -0.83065 -0.00001 0.00000 -0.00130 -0.00130 -0.83194 D39 1.16578 0.00002 0.00000 -0.00066 -0.00066 1.16512 D40 -3.01201 0.00001 0.00000 -0.00056 -0.00056 -3.01257 D41 0.95848 -0.00006 0.00000 -0.00046 -0.00046 0.95801 D42 2.95490 -0.00003 0.00000 0.00018 0.00018 2.95508 D43 -1.22289 -0.00005 0.00000 0.00028 0.00028 -1.22261 D44 -0.98634 0.00000 0.00000 -0.00002 -0.00002 -0.98636 D45 1.25773 0.00000 0.00000 -0.00123 -0.00123 1.25650 D46 -3.01905 -0.00002 0.00000 -0.00115 -0.00115 -3.02020 D47 -3.11344 -0.00001 0.00000 -0.00023 -0.00023 -3.11366 D48 -0.86936 -0.00001 0.00000 -0.00144 -0.00144 -0.87080 D49 1.13704 -0.00003 0.00000 -0.00136 -0.00136 1.13568 D50 1.13306 0.00002 0.00000 -0.00007 -0.00007 1.13299 D51 -2.90605 0.00002 0.00000 -0.00128 -0.00128 -2.90734 D52 -0.89965 0.00000 0.00000 -0.00120 -0.00120 -0.90085 D53 -1.77945 0.00005 0.00000 0.00528 0.00529 -1.77417 D54 2.48428 0.00004 0.00000 0.00502 0.00502 2.48930 D55 0.41225 0.00004 0.00000 0.00492 0.00492 0.41717 D56 -0.00003 0.00000 0.00000 0.00014 0.00014 0.00012 D57 -2.08975 0.00001 0.00000 0.00034 0.00034 -2.08942 D58 2.15937 -0.00001 0.00000 0.00018 0.00018 2.15956 D59 -2.15942 0.00001 0.00000 0.00010 0.00010 -2.15932 D60 2.03404 0.00003 0.00000 0.00029 0.00029 2.03433 D61 -0.00002 0.00000 0.00000 0.00014 0.00014 0.00012 D62 2.08970 -0.00001 0.00000 -0.00003 -0.00003 2.08967 D63 -0.00003 0.00000 0.00000 0.00016 0.00016 0.00014 D64 -2.03409 -0.00003 0.00000 0.00001 0.00001 -2.03408 D65 -0.44623 -0.00004 0.00000 -0.00505 -0.00505 -0.45128 D66 1.27611 0.00002 0.00000 -0.00505 -0.00505 1.27106 D67 1.77950 -0.00005 0.00000 -0.00552 -0.00552 1.77398 D68 -0.41220 -0.00004 0.00000 -0.00516 -0.00516 -0.41736 D69 -2.48422 -0.00004 0.00000 -0.00528 -0.00528 -2.48950 D70 0.44621 0.00004 0.00000 0.00516 0.00516 0.45136 D71 -1.27619 -0.00002 0.00000 0.00525 0.00526 -1.27093 D72 2.59172 0.00001 0.00000 0.00192 0.00192 2.59364 D73 -2.59167 -0.00001 0.00000 -0.00199 -0.00199 -2.59366 D74 -1.57959 -0.00002 0.00000 0.00220 0.00220 -1.57739 D75 -0.47979 -0.00003 0.00000 -0.00171 -0.00171 -0.48150 D76 0.47983 0.00003 0.00000 0.00168 0.00168 0.48151 D77 1.57963 0.00002 0.00000 -0.00223 -0.00223 1.57739 D78 -2.24096 -0.00002 0.00000 -0.00034 -0.00034 -2.24130 D79 1.92789 -0.00007 0.00000 -0.00086 -0.00087 1.92702 D80 -0.15949 0.00006 0.00000 0.00074 0.00074 -0.15875 D81 2.24098 0.00002 0.00000 0.00028 0.00028 2.24126 D82 -1.92786 0.00007 0.00000 0.00079 0.00079 -1.92708 D83 0.15951 -0.00006 0.00000 -0.00080 -0.00080 0.15870 D84 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D85 -1.76740 0.00010 0.00000 0.00109 0.00109 -1.76632 D86 2.00552 0.00011 0.00000 0.00326 0.00326 2.00879 D87 1.76733 -0.00010 0.00000 -0.00074 -0.00074 1.76659 D88 -0.00010 0.00000 0.00000 0.00038 0.00038 0.00028 D89 -2.51036 0.00001 0.00000 0.00255 0.00255 -2.50781 D90 -2.00547 -0.00011 0.00000 -0.00340 -0.00340 -2.00887 D91 2.51029 -0.00001 0.00000 -0.00228 -0.00228 2.50801 D92 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00007 D93 -1.90744 -0.00008 0.00000 -0.00190 -0.00190 -1.90934 D94 0.09964 -0.00005 0.00000 -0.00045 -0.00045 0.09919 D95 2.69913 -0.00005 0.00000 -0.00309 -0.00309 2.69604 D96 1.90742 0.00008 0.00000 0.00191 0.00191 1.90933 D97 -0.09969 0.00005 0.00000 0.00062 0.00062 -0.09907 D98 -2.69906 0.00005 0.00000 0.00282 0.00282 -2.69623 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009964 0.001800 NO RMS Displacement 0.001869 0.001200 NO Predicted change in Energy=-2.806197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118809 -0.703773 -0.656921 2 6 0 2.118699 0.704017 -0.656931 3 6 0 1.176299 1.364676 0.116301 4 6 0 1.176596 -1.364606 0.116360 5 1 0 2.684502 -1.244164 -1.413473 6 1 0 2.684303 1.244490 -1.413489 7 1 0 1.074516 2.444920 0.022478 8 1 0 1.074939 -2.444856 0.022490 9 6 0 0.728482 -0.779093 1.439997 10 1 0 -0.254782 -1.183710 1.703913 11 1 0 1.416803 -1.141984 2.215923 12 6 0 0.728400 0.779102 1.439997 13 1 0 1.416786 1.142069 2.215827 14 1 0 -0.254873 1.183612 1.704033 15 6 0 -2.430319 -0.000073 0.336112 16 6 0 -0.740100 0.694600 -0.998765 17 6 0 -0.740112 -0.694589 -0.998821 18 1 0 -3.507375 -0.000112 0.122647 19 1 0 -0.460746 1.344558 -1.811208 20 1 0 -0.460565 -1.344557 -1.811181 21 1 0 -2.261543 -0.000097 1.421722 22 8 0 -1.822842 1.147804 -0.248788 23 8 0 -1.822764 -1.147897 -0.248832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400975 1.386534 0.000000 4 C 1.386517 2.400987 2.729282 0.000000 5 H 1.088302 2.165156 3.379487 2.151436 0.000000 6 H 2.165158 1.088301 2.151460 3.379497 2.488654 7 H 3.386207 2.140714 1.089077 3.812049 4.273564 8 H 2.140709 3.386215 3.812035 1.089076 2.468673 9 C 2.517091 2.920518 2.558995 1.515138 3.490644 10 H 3.381984 3.843243 3.326076 2.145202 4.284990 11 H 2.989661 3.486212 3.278659 2.124953 3.845779 12 C 2.920483 2.517077 1.515150 2.558980 4.007771 13 H 3.486065 2.989534 2.124947 3.278547 4.524713 14 H 3.843265 3.382012 2.145211 3.326142 4.924720 15 C 4.709127 4.709081 3.862453 3.862652 5.547090 16 C 3.200885 2.879179 2.316238 3.026146 3.957106 17 C 2.879307 3.200905 3.026004 2.316532 3.493129 18 H 5.723357 5.723308 4.878472 4.878675 6.499744 19 H 3.490292 2.897617 2.528954 3.706208 4.092952 20 H 2.897601 3.490208 3.706002 2.529054 3.171702 21 H 4.899326 4.899295 3.922434 3.922583 5.835186 22 O 4.373959 3.987389 3.029054 3.929652 5.233942 23 O 3.987452 4.373930 3.929468 3.029272 4.656297 6 7 8 9 10 6 H 0.000000 7 H 2.468694 0.000000 8 H 4.273566 4.889777 0.000000 9 C 4.007806 3.538836 2.214526 0.000000 10 H 4.924691 4.214406 2.487133 1.095525 0.000000 11 H 4.524870 4.218322 2.574004 1.098880 1.748740 12 C 3.490634 2.214521 3.538831 1.558195 2.211093 13 H 3.845651 2.573976 4.218248 2.183240 2.909544 14 H 4.285021 2.487127 4.214471 2.211088 2.367322 15 C 5.547017 4.284883 4.285109 3.435616 2.829283 16 C 3.492980 2.720182 3.767428 3.205630 3.326869 17 C 3.957094 3.767286 2.720463 2.848112 2.789186 18 H 6.499664 5.194415 5.194651 4.503854 3.805347 19 H 3.171675 2.632533 4.481120 4.061340 4.334817 20 H 4.092862 4.480950 2.632637 3.507669 3.524785 21 H 5.835136 4.366381 4.366556 3.089890 2.346841 22 O 4.656203 3.186029 4.623627 3.615823 3.421668 23 O 5.233889 4.623438 3.186283 3.081722 2.504608 11 12 13 14 15 11 H 0.000000 12 C 2.183239 0.000000 13 H 2.284053 1.098878 0.000000 14 H 2.909455 1.095523 1.748743 0.000000 15 C 4.431478 3.435576 4.431482 2.829290 0.000000 16 C 4.284798 2.848015 3.896920 2.789210 2.263030 17 C 3.897054 3.205640 4.284797 3.326938 2.263007 18 H 5.471125 4.503818 5.471137 3.805358 1.098006 19 H 5.091745 3.507726 4.447824 3.524940 3.209086 20 H 4.447822 4.061247 5.091616 4.334821 3.209118 21 H 3.932543 3.089862 3.932588 2.346826 1.098651 22 O 4.670463 3.081683 4.070571 2.504659 1.424344 23 O 4.070607 3.615786 4.670457 3.421680 1.424354 16 17 18 19 20 16 C 0.000000 17 C 1.389190 0.000000 18 H 3.065616 3.065573 0.000000 19 H 1.077287 2.212722 3.850959 0.000000 20 H 2.212764 1.077281 3.851010 2.689115 0.000000 21 H 2.942133 2.942125 1.799914 3.937360 3.937354 22 O 1.392906 2.264788 2.072035 2.082108 3.241718 23 O 2.264808 1.392877 2.072033 3.241673 2.082114 21 22 23 21 H 0.000000 22 O 2.073822 0.000000 23 O 2.073818 2.295701 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 2.110247 -0.703747 -0.725811 2 6 0 2.110160 0.704043 -0.725676 3 6 0 1.194158 1.364636 0.078708 4 6 0 1.194412 -1.364646 0.078483 5 1 0 2.650312 -1.244070 -1.500913 6 1 0 2.650155 1.244584 -1.500672 7 1 0 1.089313 2.444891 -0.011550 8 1 0 1.089653 -2.444886 -0.012044 9 6 0 0.790826 -0.779261 1.416424 10 1 0 -0.183069 -1.183892 1.713037 11 1 0 1.504706 -1.142240 2.168860 12 6 0 0.790770 0.778934 1.416584 13 1 0 1.504724 1.141813 2.168995 14 1 0 -0.183116 1.183430 1.713397 15 6 0 -2.403113 -0.000087 0.418878 16 6 0 -0.758472 0.694699 -0.971709 17 6 0 -0.758509 -0.694491 -0.971905 18 1 0 -3.486706 -0.000090 0.241554 19 1 0 -0.506434 1.344735 -1.792975 20 1 0 -0.506298 -1.344380 -1.793226 21 1 0 -2.198125 -0.000223 1.498236 22 8 0 -1.815518 1.147841 -0.185896 23 8 0 -1.815480 -1.147860 -0.186173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100645 1.0129621 0.9488576 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 650.5608699879 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exio\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000076 -0.000342 -0.000017 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668677 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 -0.000030173 -0.000053090 0.000004175 2 6 -0.000036473 0.000054228 0.000005869 3 6 0.000109452 -0.000011201 0.000024396 4 6 0.000101468 0.000009066 0.000022378 5 1 0.000005007 -0.000004320 0.000008247 6 1 0.000004840 0.000004605 0.000008023 7 1 -0.000029604 -0.000006017 -0.000014603 8 1 -0.000027677 0.000005735 -0.000013489 9 6 -0.000006517 -0.000001839 -0.000035024 10 1 0.000004263 0.000010643 0.000047078 11 1 0.000012080 -0.000000183 -0.000006637 12 6 -0.000006823 0.000002509 -0.000037101 13 1 0.000012378 0.000000303 -0.000006427 14 1 0.000003374 -0.000010427 0.000047751 15 6 -0.000095948 0.000000347 -0.000003763 16 6 -0.000061234 -0.000133421 -0.000037063 17 6 -0.000049467 0.000132348 -0.000032188 18 1 0.000003196 0.000000473 -0.000014722 19 1 0.000024657 0.000017834 0.000033094 20 1 0.000022098 -0.000017850 0.000030892 21 1 0.000016435 -0.000000082 0.000010500 22 8 0.000013524 0.000070553 -0.000020171 23 8 0.000011145 -0.000070213 -0.000021216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133421 RMS 0.000040000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050904 RMS 0.000013061 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 --- -0.04016 0.00053 0.00102 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02906 0.03108 0.03311 0.03319 0.03727 Eigenvalues --- 0.04104 0.04284 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05481 0.06162 0.06462 Eigenvalues --- 0.08227 0.08321 0.08875 0.09330 0.11183 Eigenvalues --- 0.11770 0.12149 0.12713 0.15479 0.16194 Eigenvalues --- 0.16905 0.18893 0.23028 0.23903 0.25517 Eigenvalues --- 0.26021 0.27567 0.28223 0.29803 0.30384 Eigenvalues --- 0.30981 0.32062 0.33288 0.33981 0.35158 Eigenvalues --- 0.35180 0.36041 0.36145 0.38808 0.38929 Eigenvalues --- 0.40714 0.40987 0.43203 Eigenvectors required to have negative eigenvalues: R11 R8 D91 D89 D98 1 -0.56773 -0.56558 -0.16970 0.16893 0.14618 D95 R23 D85 D87 D6 1 -0.14543 0.13200 -0.11831 0.11726 -0.10497 RFO step: Lambda0=2.350307586D-07 Lambda=-1.03246111D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121466 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R2 2.62014 -0.00004 0.00000 0.00027 0.00027 2.62041 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 2.62017 -0.00004 0.00000 0.00009 0.00009 2.62026 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R7 2.86322 -0.00001 0.00000 -0.00012 -0.00012 2.86310 R8 4.37705 0.00005 0.00000 -0.00023 -0.00023 4.37682 R9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 2.86320 -0.00001 0.00000 0.00001 0.00001 2.86320 R11 4.37761 0.00004 0.00000 -0.00317 -0.00317 4.37444 R12 2.07024 0.00002 0.00000 0.00001 0.00001 2.07025 R13 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 4.43489 0.00002 0.00000 0.00897 0.00897 4.44386 R16 2.07658 0.00000 0.00000 0.00004 0.00004 2.07661 R17 2.07024 0.00002 0.00000 0.00005 0.00004 2.07028 R18 4.43486 0.00001 0.00000 0.00885 0.00885 4.44371 R19 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R20 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 R21 2.69162 0.00003 0.00000 0.00039 0.00039 2.69201 R22 2.69164 0.00003 0.00000 0.00029 0.00029 2.69193 R23 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R24 2.03578 -0.00001 0.00000 -0.00006 -0.00006 2.03572 R25 2.63221 0.00002 0.00000 -0.00011 -0.00011 2.63210 R26 2.03577 -0.00001 0.00000 0.00001 0.00001 2.03578 R27 2.63216 0.00002 0.00000 0.00021 0.00021 2.63236 A1 2.06754 0.00000 0.00000 -0.00023 -0.00023 2.06731 A2 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A3 2.09934 0.00000 0.00000 0.00009 0.00009 2.09943 A4 2.06750 0.00000 0.00000 -0.00001 -0.00001 2.06749 A5 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A6 2.09935 0.00000 0.00000 0.00000 0.00000 2.09935 A7 2.08070 0.00000 0.00000 0.00020 0.00020 2.08090 A8 2.09899 0.00000 0.00000 -0.00019 -0.00019 2.09880 A9 1.72747 0.00000 0.00000 -0.00035 -0.00035 1.72713 A10 2.01638 0.00000 0.00000 0.00010 0.00010 2.01647 A11 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A12 1.63503 0.00000 0.00000 0.00061 0.00061 1.63564 A13 2.08072 0.00000 0.00000 0.00009 0.00009 2.08082 A14 2.09905 0.00000 0.00000 -0.00050 -0.00050 2.09855 A15 1.72736 0.00000 0.00000 0.00024 0.00024 1.72761 A16 2.01640 0.00000 0.00000 -0.00004 -0.00004 2.01636 A17 1.73976 -0.00001 0.00000 -0.00049 -0.00049 1.73927 A18 1.63491 0.00000 0.00000 0.00125 0.00125 1.63617 A19 1.91047 0.00001 0.00000 0.00064 0.00065 1.91112 A20 1.87967 -0.00001 0.00000 -0.00032 -0.00032 1.87935 A21 1.96758 0.00000 0.00000 -0.00004 -0.00004 1.96754 A22 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84428 A23 1.94904 -0.00001 0.00000 -0.00016 -0.00016 1.94888 A24 1.90739 0.00000 0.00000 -0.00010 -0.00010 1.90728 A25 2.15583 0.00001 0.00000 -0.00005 -0.00005 2.15578 A26 1.96759 0.00000 0.00000 -0.00008 -0.00008 1.96751 A27 1.87965 -0.00001 0.00000 -0.00020 -0.00020 1.87945 A28 1.91047 0.00001 0.00000 0.00064 0.00064 1.91111 A29 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A30 1.94904 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A31 1.84433 0.00000 0.00000 -0.00011 -0.00011 1.84422 A32 2.15581 0.00001 0.00000 0.00014 0.00014 2.15595 A33 1.92069 0.00002 0.00000 0.00021 0.00021 1.92090 A34 1.91618 0.00000 0.00000 -0.00006 -0.00006 1.91612 A35 1.91616 0.00000 0.00000 0.00002 0.00002 1.91618 A36 1.91800 -0.00001 0.00000 -0.00014 -0.00014 1.91786 A37 1.91798 -0.00001 0.00000 -0.00004 -0.00004 1.91794 A38 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A39 1.86431 0.00000 0.00000 -0.00027 -0.00027 1.86405 A40 1.54476 -0.00002 0.00000 -0.00099 -0.00099 1.54377 A41 1.86482 0.00000 0.00000 0.00066 0.00066 1.86548 A42 2.21843 0.00001 0.00000 0.00022 0.00022 2.21865 A43 1.90221 0.00002 0.00000 0.00025 0.00025 1.90246 A44 1.99470 -0.00002 0.00000 -0.00005 -0.00005 1.99466 A45 1.86419 0.00000 0.00000 0.00039 0.00039 1.86458 A46 1.54460 -0.00002 0.00000 -0.00003 -0.00003 1.54456 A47 1.86480 0.00000 0.00000 0.00082 0.00082 1.86562 A48 2.21852 0.00001 0.00000 -0.00027 -0.00027 2.21824 A49 1.90226 0.00002 0.00000 -0.00006 -0.00006 1.90220 A50 1.99476 -0.00002 0.00000 -0.00036 -0.00036 1.99440 A51 1.05729 -0.00001 0.00000 -0.00251 -0.00250 1.05479 A52 1.82367 0.00001 0.00000 -0.00012 -0.00012 1.82355 A53 1.82369 0.00001 0.00000 -0.00027 -0.00027 1.82342 A54 1.86546 -0.00002 0.00000 -0.00002 -0.00002 1.86544 A55 1.86545 -0.00002 0.00000 0.00004 0.00004 1.86549 D1 -0.00007 0.00000 0.00000 0.00039 0.00039 0.00032 D2 -2.90001 0.00000 0.00000 0.00013 0.00013 -2.89988 D3 2.89994 0.00000 0.00000 0.00026 0.00026 2.90020 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.99684 -0.00001 0.00000 -0.00031 -0.00031 2.99652 D6 -0.60005 0.00000 0.00000 -0.00142 -0.00142 -0.60147 D7 1.13876 0.00000 0.00000 0.00009 0.00009 1.13885 D8 0.09809 -0.00001 0.00000 -0.00018 -0.00018 0.09791 D9 2.78439 0.00000 0.00000 -0.00129 -0.00129 2.78310 D10 -1.75998 0.00000 0.00000 0.00022 0.00022 -1.75976 D11 -2.99692 0.00001 0.00000 0.00081 0.00081 -2.99611 D12 0.60021 0.00000 0.00000 0.00052 0.00052 0.60073 D13 -1.13880 0.00000 0.00000 0.00006 0.00006 -1.13874 D14 -0.09825 0.00001 0.00000 0.00109 0.00109 -0.09717 D15 -2.78431 0.00000 0.00000 0.00079 0.00079 -2.78352 D16 1.75987 0.00000 0.00000 0.00033 0.00033 1.76021 D17 -0.56856 0.00000 0.00000 -0.00030 -0.00030 -0.56885 D18 1.53693 0.00000 0.00000 -0.00063 -0.00063 1.53630 D19 -2.74918 0.00000 0.00000 -0.00055 -0.00054 -2.74973 D20 3.01258 -0.00001 0.00000 -0.00061 -0.00061 3.01197 D21 -1.16512 -0.00001 0.00000 -0.00095 -0.00095 -1.16607 D22 0.83196 -0.00001 0.00000 -0.00086 -0.00086 0.83110 D23 1.22258 0.00000 0.00000 -0.00037 -0.00037 1.22221 D24 -2.95512 0.00000 0.00000 -0.00071 -0.00071 -2.95582 D25 -0.95804 0.00000 0.00000 -0.00062 -0.00062 -0.95866 D26 0.98639 0.00000 0.00000 0.00007 0.00007 0.98646 D27 -1.25647 0.00000 0.00000 0.00026 0.00026 -1.25621 D28 3.02024 0.00002 0.00000 0.00055 0.00055 3.02079 D29 3.11370 0.00000 0.00000 0.00003 0.00003 3.11373 D30 0.87085 -0.00001 0.00000 0.00022 0.00022 0.87106 D31 -1.13564 0.00002 0.00000 0.00051 0.00052 -1.13512 D32 -1.13295 0.00000 0.00000 0.00019 0.00019 -1.13276 D33 2.90738 -0.00001 0.00000 0.00038 0.00038 2.90775 D34 0.90090 0.00002 0.00000 0.00067 0.00067 0.90157 D35 2.74896 0.00000 0.00000 0.00182 0.00182 2.75078 D36 -1.53716 0.00000 0.00000 0.00193 0.00193 -1.53522 D37 0.56834 0.00000 0.00000 0.00156 0.00156 0.56990 D38 -0.83194 0.00001 0.00000 0.00079 0.00079 -0.83116 D39 1.16512 0.00001 0.00000 0.00090 0.00090 1.16603 D40 -3.01257 0.00001 0.00000 0.00053 0.00053 -3.01204 D41 0.95801 0.00000 0.00000 0.00086 0.00086 0.95887 D42 2.95508 0.00000 0.00000 0.00098 0.00098 2.95606 D43 -1.22261 0.00000 0.00000 0.00061 0.00061 -1.22200 D44 -0.98636 0.00000 0.00000 -0.00019 -0.00019 -0.98655 D45 1.25650 0.00000 0.00000 -0.00042 -0.00042 1.25609 D46 -3.02020 -0.00002 0.00000 -0.00071 -0.00071 -3.02091 D47 -3.11366 0.00000 0.00000 -0.00022 -0.00022 -3.11389 D48 -0.87080 0.00001 0.00000 -0.00044 -0.00044 -0.87125 D49 1.13568 -0.00002 0.00000 -0.00074 -0.00074 1.13494 D50 1.13299 0.00000 0.00000 -0.00038 -0.00038 1.13260 D51 -2.90734 0.00001 0.00000 -0.00061 -0.00061 -2.90794 D52 -0.90085 -0.00002 0.00000 -0.00090 -0.00090 -0.90176 D53 -1.77417 0.00001 0.00000 0.00392 0.00392 -1.77025 D54 2.48930 0.00001 0.00000 0.00400 0.00400 2.49330 D55 0.41717 0.00001 0.00000 0.00423 0.00423 0.42140 D56 0.00012 0.00000 0.00000 -0.00068 -0.00068 -0.00056 D57 -2.08942 0.00001 0.00000 -0.00030 -0.00029 -2.08971 D58 2.15956 0.00001 0.00000 0.00000 0.00000 2.15955 D59 -2.15932 -0.00001 0.00000 -0.00138 -0.00138 -2.16070 D60 2.03433 0.00000 0.00000 -0.00100 -0.00100 2.03334 D61 0.00012 0.00000 0.00000 -0.00071 -0.00071 -0.00058 D62 2.08967 -0.00001 0.00000 -0.00118 -0.00118 2.08849 D63 0.00014 0.00000 0.00000 -0.00079 -0.00079 -0.00065 D64 -2.03408 0.00000 0.00000 -0.00050 -0.00050 -2.03458 D65 -0.45128 -0.00001 0.00000 -0.00395 -0.00395 -0.45523 D66 1.27106 -0.00001 0.00000 -0.00464 -0.00464 1.26642 D67 1.77398 -0.00001 0.00000 -0.00289 -0.00289 1.77109 D68 -0.41736 -0.00001 0.00000 -0.00316 -0.00316 -0.42052 D69 -2.48950 -0.00001 0.00000 -0.00287 -0.00287 -2.49238 D70 0.45136 0.00001 0.00000 0.00348 0.00348 0.45484 D71 -1.27093 0.00001 0.00000 0.00392 0.00391 -1.26702 D72 2.59364 0.00000 0.00000 0.00140 0.00140 2.59504 D73 -2.59366 0.00000 0.00000 -0.00128 -0.00128 -2.59494 D74 -1.57739 0.00001 0.00000 0.00137 0.00137 -1.57602 D75 -0.48150 0.00001 0.00000 -0.00131 -0.00130 -0.48281 D76 0.48151 -0.00001 0.00000 0.00127 0.00127 0.48277 D77 1.57739 -0.00001 0.00000 -0.00141 -0.00141 1.57598 D78 -2.24130 0.00000 0.00000 0.00126 0.00126 -2.24004 D79 1.92702 -0.00002 0.00000 0.00112 0.00112 1.92814 D80 -0.15875 0.00000 0.00000 0.00125 0.00125 -0.15750 D81 2.24126 0.00000 0.00000 -0.00106 -0.00106 2.24020 D82 -1.92708 0.00002 0.00000 -0.00081 -0.00081 -1.92789 D83 0.15870 0.00000 0.00000 -0.00100 -0.00100 0.15770 D84 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D85 -1.76632 0.00002 0.00000 -0.00013 -0.00013 -1.76644 D86 2.00879 0.00001 0.00000 0.00116 0.00116 2.00994 D87 1.76659 -0.00002 0.00000 -0.00142 -0.00142 1.76516 D88 0.00028 0.00000 0.00000 -0.00157 -0.00157 -0.00130 D89 -2.50781 -0.00001 0.00000 -0.00029 -0.00029 -2.50810 D90 -2.00887 -0.00001 0.00000 -0.00073 -0.00073 -2.00959 D91 2.50801 0.00001 0.00000 -0.00088 -0.00088 2.50713 D92 -0.00007 0.00000 0.00000 0.00040 0.00040 0.00033 D93 -1.90934 -0.00001 0.00000 -0.00117 -0.00117 -1.91051 D94 0.09919 0.00000 0.00000 -0.00102 -0.00102 0.09817 D95 2.69604 0.00002 0.00000 -0.00033 -0.00033 2.69570 D96 1.90933 0.00001 0.00000 0.00123 0.00123 1.91055 D97 -0.09907 0.00000 0.00000 0.00037 0.00037 -0.09870 D98 -2.69623 -0.00002 0.00000 0.00146 0.00146 -2.69478 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006740 0.001800 NO RMS Displacement 0.001215 0.001200 NO Predicted change in Energy=-3.987128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118264 -0.703787 -0.657231 2 6 0 2.118350 0.703969 -0.657129 3 6 0 1.176298 1.364708 0.116547 4 6 0 1.175738 -1.364344 0.116163 5 1 0 2.683753 -1.244290 -1.413845 6 1 0 2.683916 1.244492 -1.413682 7 1 0 1.073936 2.444862 0.022449 8 1 0 1.073465 -2.444525 0.022216 9 6 0 0.729619 -0.778941 1.440525 10 1 0 -0.253119 -1.183421 1.706628 11 1 0 1.419535 -1.141747 2.215084 12 6 0 0.729518 0.779216 1.440582 13 1 0 1.418890 1.142042 2.215630 14 1 0 -0.253434 1.183572 1.706144 15 6 0 -2.431929 -0.000275 0.334723 16 6 0 -0.740074 0.694477 -0.998218 17 6 0 -0.739658 -0.694740 -0.998032 18 1 0 -3.508548 -0.000361 0.119086 19 1 0 -0.459890 1.344547 -1.810243 20 1 0 -0.460044 -1.344532 -1.810517 21 1 0 -2.265110 -0.000171 1.420643 22 8 0 -1.823300 1.147789 -0.249112 23 8 0 -1.823062 -1.148204 -0.249023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400980 1.386583 0.000000 4 C 1.386661 2.400920 2.729052 0.000000 5 H 1.088295 2.165182 3.379555 2.151615 0.000000 6 H 2.165172 1.088303 2.151503 3.379504 2.488782 7 H 3.386234 2.140873 1.089067 3.811719 4.273675 8 H 2.140892 3.386194 3.811787 1.089071 2.468980 9 C 2.516856 2.920231 2.558842 1.515141 3.490360 10 H 3.382505 3.843625 3.326342 2.145681 4.285589 11 H 2.988347 3.484912 3.278007 2.124724 3.844202 12 C 2.920400 2.516924 1.515085 2.558916 4.007664 13 H 3.485619 2.988962 2.124754 3.278545 4.524108 14 H 3.843516 3.382371 2.145637 3.326026 4.925029 15 C 4.709900 4.710071 3.863946 3.863122 5.547546 16 C 3.200237 2.878719 2.316116 3.025050 3.956533 17 C 2.878185 3.200127 3.025640 2.314853 3.492083 18 H 5.723504 5.723686 4.879672 4.878832 6.499371 19 H 3.488838 2.896090 2.527852 3.704647 4.091662 20 H 2.896256 3.489238 3.705560 2.527504 3.170309 21 H 4.901694 4.901803 3.925156 3.924548 5.837242 22 O 4.373880 3.987488 3.029578 3.929182 5.233753 23 O 3.987254 4.373995 3.929953 3.028677 4.655902 6 7 8 9 10 6 H 0.000000 7 H 2.468886 0.000000 8 H 4.273663 4.889387 0.000000 9 C 4.007500 3.538701 2.214497 0.000000 10 H 4.925167 4.214496 2.487459 1.095532 0.000000 11 H 4.523354 4.217920 2.574036 1.098887 1.748724 12 C 3.490412 2.214521 3.538724 1.558158 2.210951 13 H 3.844827 2.574175 4.218275 2.183131 2.909034 14 H 4.285446 2.487486 4.214185 2.210974 2.366994 15 C 5.547813 4.285709 4.284834 3.438678 2.833579 16 C 3.492683 2.719604 3.766104 3.205999 3.328636 17 C 3.956544 3.766644 2.718468 2.848232 2.791185 18 H 6.499665 5.194961 5.194051 4.507156 3.810215 19 H 3.170297 2.630984 4.479526 4.060989 4.336100 20 H 4.092066 4.480220 2.630693 3.507773 3.526909 21 H 5.837417 4.368336 4.367671 3.094395 2.351590 22 O 4.656239 3.185925 4.622725 3.617259 3.424169 23 O 5.233954 4.623464 3.184947 3.083360 2.508093 11 12 13 14 15 11 H 0.000000 12 C 2.183134 0.000000 13 H 2.283789 1.098897 0.000000 14 H 2.909459 1.095546 1.748705 0.000000 15 C 4.435367 3.438790 4.435257 2.833395 0.000000 16 C 4.284966 2.848619 3.897469 2.790987 2.263136 17 C 3.896927 3.205911 4.284941 3.328218 2.263249 18 H 5.475579 4.507250 5.475420 3.810016 1.098002 19 H 5.090889 3.507443 4.447300 3.526119 3.209107 20 H 4.447404 4.061406 5.091494 4.336001 3.208958 21 H 3.938393 3.094453 3.938085 2.351510 1.098658 22 O 4.672281 3.083471 4.072687 2.507745 1.424551 23 O 4.072628 3.617372 4.672258 3.423973 1.424507 16 17 18 19 20 16 C 0.000000 17 C 1.389216 0.000000 18 H 3.065227 3.065431 0.000000 19 H 1.077256 2.212837 3.850378 0.000000 20 H 2.212646 1.077287 3.850135 2.689080 0.000000 21 H 2.942645 2.942689 1.800052 3.937729 3.937761 22 O 1.392849 2.264967 2.072169 2.082001 3.241623 23 O 2.264869 1.392986 2.072176 3.241830 2.081977 21 22 23 21 H 0.000000 22 O 2.073907 0.000000 23 O 2.073926 2.295994 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 2.109395 -0.704476 -0.726543 2 6 0 2.109728 0.703281 -0.727099 3 6 0 1.194513 1.364552 0.077708 4 6 0 1.193469 -1.364500 0.078614 5 1 0 2.648860 -1.245433 -1.501610 6 1 0 2.649458 1.243349 -1.502611 7 1 0 1.089211 2.444682 -0.013375 8 1 0 1.087889 -2.444704 -0.011315 9 6 0 0.792528 -0.778404 1.417042 10 1 0 -0.180712 -1.182577 1.716440 11 1 0 1.508199 -1.140984 2.167977 12 6 0 0.792698 0.779753 1.416378 13 1 0 1.507967 1.142805 2.167482 14 1 0 -0.180634 1.184416 1.714865 15 6 0 -2.404499 0.000349 0.418509 16 6 0 -0.758605 0.694170 -0.971251 17 6 0 -0.758422 -0.695046 -0.970432 18 1 0 -3.487799 0.000367 0.239431 19 1 0 -0.505950 1.343814 -1.792595 20 1 0 -0.506578 -1.345265 -1.791612 21 1 0 -2.201025 0.000921 1.498160 22 8 0 -1.815779 1.148031 -0.186125 23 8 0 -1.815935 -1.147963 -0.184975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100557 1.0126899 0.9486234 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 650.5220403832 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exio\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000289 -0.000195 0.000068 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668946 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 -0.000014220 0.000009756 -0.000000239 2 6 0.000018313 -0.000014686 -0.000007716 3 6 -0.000032661 -0.000004136 -0.000007340 4 6 0.000006928 0.000014553 0.000003269 5 1 -0.000000790 0.000000324 -0.000001755 6 1 0.000000570 -0.000001481 -0.000000249 7 1 0.000008185 0.000001358 -0.000000686 8 1 -0.000002815 0.000000612 -0.000007402 9 6 0.000006719 -0.000007404 0.000006111 10 1 -0.000012825 -0.000005953 -0.000007964 11 1 -0.000003203 0.000001055 0.000001908 12 6 0.000007610 0.000004545 0.000018663 13 1 -0.000003962 -0.000001841 0.000000590 14 1 -0.000006989 0.000005103 -0.000011591 15 6 0.000046449 -0.000001872 -0.000040694 16 6 0.000032059 0.000034002 0.000025111 17 6 -0.000026206 -0.000029569 0.000005324 18 1 0.000001096 -0.000002172 -0.000003622 19 1 -0.000009942 0.000002089 -0.000007872 20 1 0.000004299 -0.000002205 0.000004446 21 1 0.000011145 -0.000000024 -0.000003716 22 8 -0.000021020 -0.000054806 0.000015518 23 8 -0.000008740 0.000052752 0.000019905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054806 RMS 0.000016618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047037 RMS 0.000006606 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 --- -0.03930 0.00056 0.00118 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01413 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02291 0.02353 0.02510 Eigenvalues --- 0.02901 0.03108 0.03313 0.03320 0.03727 Eigenvalues --- 0.04111 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05467 0.06154 0.06462 Eigenvalues --- 0.08227 0.08330 0.08876 0.09336 0.11183 Eigenvalues --- 0.11770 0.12149 0.12714 0.15480 0.16205 Eigenvalues --- 0.16906 0.18895 0.23011 0.23904 0.25518 Eigenvalues --- 0.26020 0.27565 0.28224 0.29805 0.30384 Eigenvalues --- 0.30981 0.32064 0.33289 0.33981 0.35158 Eigenvalues --- 0.35180 0.36041 0.36145 0.38808 0.38929 Eigenvalues --- 0.40716 0.40986 0.43204 Eigenvectors required to have negative eigenvalues: R11 R8 D91 D89 D98 1 -0.56743 -0.56274 -0.17235 0.17083 0.14909 D95 R23 D85 D87 D6 1 -0.14760 0.13151 -0.11657 0.11473 -0.10646 RFO step: Lambda0=1.201901501D-08 Lambda=-1.64877895D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050917 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62041 0.00000 0.00000 -0.00025 -0.00025 2.62016 R3 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R4 2.62026 0.00002 0.00000 0.00018 0.00018 2.62044 R5 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R6 2.05804 0.00000 0.00000 0.00002 0.00002 2.05805 R7 2.86310 0.00000 0.00000 0.00017 0.00017 2.86326 R8 4.37682 -0.00001 0.00000 -0.00324 -0.00324 4.37358 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 2.86320 0.00000 0.00000 -0.00014 -0.00014 2.86306 R11 4.37444 -0.00001 0.00000 0.00367 0.00367 4.37811 R12 2.07025 0.00000 0.00000 0.00006 0.00006 2.07031 R13 2.07660 0.00000 0.00000 0.00002 0.00002 2.07662 R14 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R15 4.44386 -0.00001 0.00000 -0.00107 -0.00107 4.44280 R16 2.07661 0.00000 0.00000 -0.00004 -0.00004 2.07658 R17 2.07028 0.00000 0.00000 -0.00002 -0.00002 2.07026 R18 4.44371 0.00000 0.00000 -0.00072 -0.00072 4.44299 R19 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R20 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 R21 2.69201 -0.00004 0.00000 -0.00029 -0.00029 2.69172 R22 2.69193 -0.00005 0.00000 -0.00005 -0.00005 2.69188 R23 2.62524 0.00001 0.00000 0.00000 0.00000 2.62524 R24 2.03572 0.00000 0.00000 0.00008 0.00008 2.03580 R25 2.63210 -0.00001 0.00000 0.00033 0.00033 2.63244 R26 2.03578 0.00000 0.00000 -0.00009 -0.00009 2.03569 R27 2.63236 -0.00002 0.00000 -0.00041 -0.00041 2.63195 A1 2.06731 0.00000 0.00000 0.00026 0.00026 2.06758 A2 2.09055 0.00000 0.00000 -0.00004 -0.00004 2.09051 A3 2.09943 0.00000 0.00000 -0.00012 -0.00012 2.09931 A4 2.06749 -0.00001 0.00000 -0.00025 -0.00025 2.06724 A5 2.09053 0.00000 0.00000 0.00004 0.00004 2.09056 A6 2.09935 0.00000 0.00000 0.00011 0.00011 2.09946 A7 2.08090 0.00000 0.00000 -0.00016 -0.00016 2.08074 A8 2.09880 0.00000 0.00000 -0.00029 -0.00029 2.09851 A9 1.72713 0.00000 0.00000 0.00067 0.00067 1.72779 A10 2.01647 0.00000 0.00000 -0.00015 -0.00015 2.01632 A11 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A12 1.63564 0.00000 0.00000 0.00068 0.00068 1.63632 A13 2.08082 0.00000 0.00000 0.00009 0.00009 2.08091 A14 2.09855 0.00001 0.00000 0.00045 0.00045 2.09900 A15 1.72761 0.00000 0.00000 -0.00072 -0.00072 1.72689 A16 2.01636 0.00000 0.00000 0.00018 0.00018 2.01654 A17 1.73927 0.00000 0.00000 -0.00005 -0.00005 1.73922 A18 1.63617 0.00000 0.00000 -0.00086 -0.00086 1.63531 A19 1.91112 -0.00001 0.00000 -0.00007 -0.00007 1.91104 A20 1.87935 0.00000 0.00000 0.00018 0.00018 1.87954 A21 1.96754 0.00000 0.00000 -0.00006 -0.00006 1.96749 A22 1.84428 0.00000 0.00000 -0.00007 -0.00007 1.84420 A23 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A24 1.90728 0.00000 0.00000 -0.00002 -0.00002 1.90727 A25 2.15578 -0.00001 0.00000 0.00021 0.00021 2.15599 A26 1.96751 0.00000 0.00000 0.00004 0.00004 1.96755 A27 1.87945 0.00000 0.00000 -0.00010 -0.00010 1.87935 A28 1.91111 -0.00001 0.00000 -0.00006 -0.00006 1.91105 A29 1.90727 0.00000 0.00000 0.00003 0.00003 1.90729 A30 1.94890 0.00000 0.00000 -0.00001 -0.00001 1.94889 A31 1.84422 0.00000 0.00000 0.00010 0.00010 1.84432 A32 2.15595 -0.00001 0.00000 -0.00027 -0.00027 2.15569 A33 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A34 1.91612 0.00000 0.00000 0.00010 0.00010 1.91621 A35 1.91618 0.00000 0.00000 -0.00009 -0.00009 1.91609 A36 1.91786 0.00000 0.00000 0.00010 0.00010 1.91796 A37 1.91794 0.00000 0.00000 -0.00013 -0.00013 1.91781 A38 1.87431 0.00001 0.00000 0.00003 0.00003 1.87434 A39 1.86405 0.00000 0.00000 0.00076 0.00076 1.86480 A40 1.54377 0.00000 0.00000 0.00111 0.00111 1.54489 A41 1.86548 0.00001 0.00000 0.00018 0.00018 1.86566 A42 2.21865 0.00000 0.00000 -0.00050 -0.00051 2.21814 A43 1.90246 -0.00001 0.00000 -0.00041 -0.00041 1.90205 A44 1.99466 0.00001 0.00000 -0.00036 -0.00037 1.99429 A45 1.86458 0.00000 0.00000 -0.00079 -0.00079 1.86379 A46 1.54456 0.00000 0.00000 -0.00118 -0.00118 1.54338 A47 1.86562 0.00001 0.00000 -0.00020 -0.00020 1.86542 A48 2.21824 0.00000 0.00000 0.00066 0.00066 2.21890 A49 1.90220 -0.00001 0.00000 0.00033 0.00033 1.90254 A50 1.99440 0.00000 0.00000 0.00038 0.00038 1.99478 A51 1.05479 0.00001 0.00000 0.00026 0.00026 1.05505 A52 1.82355 0.00000 0.00000 -0.00010 -0.00010 1.82345 A53 1.82342 0.00000 0.00000 0.00027 0.00027 1.82369 A54 1.86544 0.00001 0.00000 0.00008 0.00008 1.86552 A55 1.86549 0.00000 0.00000 -0.00006 -0.00006 1.86543 D1 0.00032 0.00000 0.00000 -0.00094 -0.00094 -0.00061 D2 -2.89988 0.00000 0.00000 -0.00048 -0.00048 -2.90036 D3 2.90020 0.00000 0.00000 -0.00047 -0.00047 2.89974 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 2.99652 0.00000 0.00000 -0.00062 -0.00062 2.99591 D6 -0.60147 0.00000 0.00000 0.00121 0.00121 -0.60026 D7 1.13885 0.00000 0.00000 -0.00013 -0.00013 1.13872 D8 0.09791 0.00000 0.00000 -0.00110 -0.00110 0.09681 D9 2.78310 0.00000 0.00000 0.00073 0.00073 2.78383 D10 -1.75976 0.00000 0.00000 -0.00062 -0.00062 -1.76038 D11 -2.99611 0.00000 0.00000 -0.00058 -0.00058 -2.99669 D12 0.60073 0.00000 0.00000 0.00094 0.00094 0.60167 D13 -1.13874 0.00000 0.00000 -0.00020 -0.00020 -1.13893 D14 -0.09717 0.00000 0.00000 -0.00106 -0.00106 -0.09822 D15 -2.78352 0.00000 0.00000 0.00047 0.00047 -2.78305 D16 1.76021 0.00000 0.00000 -0.00067 -0.00067 1.75954 D17 -0.56885 0.00000 0.00000 -0.00138 -0.00138 -0.57023 D18 1.53630 0.00000 0.00000 -0.00139 -0.00139 1.53491 D19 -2.74973 0.00000 0.00000 -0.00135 -0.00135 -2.75108 D20 3.01197 0.00000 0.00000 0.00010 0.00010 3.01207 D21 -1.16607 0.00000 0.00000 0.00009 0.00009 -1.16598 D22 0.83110 0.00000 0.00000 0.00012 0.00012 0.83122 D23 1.22221 0.00000 0.00000 -0.00024 -0.00024 1.22198 D24 -2.95582 0.00000 0.00000 -0.00025 -0.00025 -2.95607 D25 -0.95866 0.00000 0.00000 -0.00021 -0.00021 -0.95887 D26 0.98646 0.00000 0.00000 0.00016 0.00016 0.98662 D27 -1.25621 0.00000 0.00000 0.00014 0.00014 -1.25608 D28 3.02079 -0.00001 0.00000 0.00014 0.00014 3.02093 D29 3.11373 0.00000 0.00000 0.00019 0.00019 3.11393 D30 0.87106 0.00000 0.00000 0.00017 0.00017 0.87123 D31 -1.13512 -0.00001 0.00000 0.00017 0.00017 -1.13495 D32 -1.13276 0.00000 0.00000 0.00019 0.00019 -1.13257 D33 2.90775 0.00000 0.00000 0.00017 0.00017 2.90792 D34 0.90157 -0.00001 0.00000 0.00017 0.00017 0.90174 D35 2.75078 0.00000 0.00000 -0.00168 -0.00168 2.74910 D36 -1.53522 0.00000 0.00000 -0.00171 -0.00171 -1.53693 D37 0.56990 0.00000 0.00000 -0.00164 -0.00164 0.56826 D38 -0.83116 0.00000 0.00000 0.00006 0.00006 -0.83110 D39 1.16603 0.00000 0.00000 0.00003 0.00003 1.16606 D40 -3.01204 0.00000 0.00000 0.00010 0.00010 -3.01194 D41 0.95887 0.00000 0.00000 -0.00040 -0.00040 0.95847 D42 2.95606 0.00000 0.00000 -0.00043 -0.00043 2.95563 D43 -1.22200 0.00000 0.00000 -0.00036 -0.00036 -1.22236 D44 -0.98655 0.00000 0.00000 0.00014 0.00014 -0.98641 D45 1.25609 0.00000 0.00000 0.00025 0.00025 1.25633 D46 -3.02091 0.00000 0.00000 0.00024 0.00024 -3.02067 D47 -3.11389 0.00000 0.00000 0.00027 0.00027 -3.11361 D48 -0.87125 0.00000 0.00000 0.00038 0.00038 -0.87086 D49 1.13494 0.00001 0.00000 0.00038 0.00038 1.13531 D50 1.13260 0.00000 0.00000 0.00028 0.00028 1.13289 D51 -2.90794 0.00001 0.00000 0.00039 0.00039 -2.90755 D52 -0.90176 0.00001 0.00000 0.00039 0.00039 -0.90137 D53 -1.77025 0.00000 0.00000 -0.00151 -0.00151 -1.77176 D54 2.49330 0.00000 0.00000 -0.00165 -0.00165 2.49165 D55 0.42140 0.00000 0.00000 -0.00160 -0.00160 0.41979 D56 -0.00056 0.00000 0.00000 0.00163 0.00163 0.00106 D57 -2.08971 0.00000 0.00000 0.00171 0.00171 -2.08800 D58 2.15955 -0.00001 0.00000 0.00158 0.00158 2.16113 D59 -2.16070 0.00001 0.00000 0.00173 0.00173 -2.15897 D60 2.03334 0.00000 0.00000 0.00181 0.00181 2.03515 D61 -0.00058 0.00000 0.00000 0.00168 0.00168 0.00110 D62 2.08849 0.00000 0.00000 0.00181 0.00181 2.09030 D63 -0.00065 0.00000 0.00000 0.00189 0.00189 0.00123 D64 -2.03458 0.00000 0.00000 0.00176 0.00176 -2.03282 D65 -0.45523 0.00000 0.00000 0.00089 0.00089 -0.45433 D66 1.26642 0.00000 0.00000 0.00131 0.00131 1.26773 D67 1.77109 0.00000 0.00000 -0.00093 -0.00093 1.77016 D68 -0.42052 0.00000 0.00000 -0.00093 -0.00093 -0.42145 D69 -2.49238 0.00000 0.00000 -0.00102 -0.00102 -2.49340 D70 0.45484 0.00000 0.00000 0.00023 0.00023 0.45507 D71 -1.26702 0.00000 0.00000 0.00044 0.00044 -1.26658 D72 2.59504 -0.00001 0.00000 -0.00030 -0.00030 2.59473 D73 -2.59494 0.00000 0.00000 0.00000 0.00000 -2.59494 D74 -1.57602 -0.00001 0.00000 -0.00012 -0.00012 -1.57614 D75 -0.48281 0.00000 0.00000 0.00018 0.00018 -0.48262 D76 0.48277 0.00000 0.00000 -0.00011 -0.00011 0.48267 D77 1.57598 0.00001 0.00000 0.00020 0.00020 1.57618 D78 -2.24004 0.00000 0.00000 -0.00041 -0.00041 -2.24045 D79 1.92814 0.00000 0.00000 -0.00053 -0.00053 1.92761 D80 -0.15750 0.00000 0.00000 -0.00045 -0.00045 -0.15794 D81 2.24020 0.00000 0.00000 -0.00006 -0.00006 2.24014 D82 -1.92789 0.00000 0.00000 -0.00020 -0.00020 -1.92809 D83 0.15770 0.00000 0.00000 -0.00014 -0.00014 0.15756 D84 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D85 -1.76644 0.00000 0.00000 0.00186 0.00186 -1.76458 D86 2.00994 0.00000 0.00000 -0.00056 -0.00056 2.00939 D87 1.76516 0.00000 0.00000 0.00181 0.00181 1.76698 D88 -0.00130 0.00001 0.00000 0.00374 0.00374 0.00245 D89 -2.50810 0.00001 0.00000 0.00133 0.00133 -2.50677 D90 -2.00959 -0.00001 0.00000 -0.00047 -0.00047 -2.01006 D91 2.50713 0.00000 0.00000 0.00146 0.00146 2.50859 D92 0.00033 0.00000 0.00000 -0.00096 -0.00096 -0.00062 D93 -1.91051 0.00000 0.00000 0.00008 0.00008 -1.91043 D94 0.09817 0.00000 0.00000 0.00086 0.00086 0.09903 D95 2.69570 -0.00001 0.00000 -0.00116 -0.00116 2.69454 D96 1.91055 0.00000 0.00000 -0.00019 -0.00019 1.91036 D97 -0.09870 0.00000 0.00000 0.00067 0.00067 -0.09803 D98 -2.69478 0.00000 0.00000 -0.00152 -0.00152 -2.69629 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002135 0.001800 NO RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-7.642961D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118517 -0.703706 -0.657103 2 6 0 2.118148 0.704049 -0.657260 3 6 0 1.175357 1.364366 0.116046 4 6 0 1.176818 -1.364683 0.116706 5 1 0 2.684172 -1.244134 -1.413663 6 1 0 2.683500 1.244644 -1.413907 7 1 0 1.072983 2.444545 0.022155 8 1 0 1.074595 -2.444838 0.022475 9 6 0 0.729499 -0.779262 1.440568 10 1 0 -0.253542 -1.183737 1.705687 11 1 0 1.418548 -1.142017 2.215937 12 6 0 0.729457 0.778915 1.440496 13 1 0 1.419425 1.141800 2.214959 14 1 0 -0.253301 1.183318 1.706654 15 6 0 -2.431766 0.000200 0.334793 16 6 0 -0.739599 0.694793 -0.997982 17 6 0 -0.740193 -0.694423 -0.998357 18 1 0 -3.508435 0.000217 0.119383 19 1 0 -0.460324 1.344581 -1.810605 20 1 0 -0.459662 -1.344631 -1.810133 21 1 0 -2.264720 0.000008 1.420677 22 8 0 -1.823115 1.148102 -0.248964 23 8 0 -1.823246 -1.147770 -0.249173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400881 1.386678 0.000000 4 C 1.386531 2.400996 2.729049 0.000000 5 H 1.088306 2.165166 3.379467 2.151436 0.000000 6 H 2.165185 1.088292 2.151647 3.379565 2.488778 7 H 3.386151 2.140865 1.089075 3.811816 4.273623 8 H 2.140827 3.386227 3.811685 1.089066 2.468789 9 C 2.517003 2.920521 2.558963 1.515065 3.490485 10 H 3.382287 3.843458 3.325889 2.145584 4.285341 11 H 2.989387 3.486067 3.278817 2.124802 3.845286 12 C 2.920201 2.516873 1.515172 2.558821 4.007475 13 H 3.484733 2.988224 2.124745 3.277801 4.523180 14 H 3.843661 3.382538 2.145665 3.326483 4.925206 15 C 4.710034 4.709702 3.862660 3.864240 5.547819 16 C 3.200129 2.878002 2.314400 3.025992 3.956569 17 C 2.879021 3.200342 3.024870 2.316796 3.492984 18 H 5.723725 5.723373 4.878404 4.880016 6.499771 19 H 3.489480 2.896378 2.527416 3.706059 4.092293 20 H 2.896079 3.488741 3.704338 2.528078 3.170329 21 H 4.901546 4.901330 3.923986 3.925163 5.837200 22 O 4.374041 3.987160 3.028339 3.930318 5.234019 23 O 3.987617 4.373826 3.928846 3.030066 4.656408 6 7 8 9 10 6 H 0.000000 7 H 2.468968 0.000000 8 H 4.273646 4.889384 0.000000 9 C 4.007785 3.538758 2.214548 0.000000 10 H 4.924948 4.214069 2.487474 1.095562 0.000000 11 H 4.524602 4.218474 2.574281 1.098898 1.748708 12 C 3.490387 2.214503 3.538713 1.558177 2.211021 13 H 3.844103 2.574016 4.217804 2.183154 2.909690 14 H 4.285611 2.487420 4.214652 2.210977 2.367056 15 C 5.547301 4.284371 4.286062 3.438590 2.832970 16 C 3.491839 2.718045 3.766951 3.205872 3.327905 17 C 3.956557 3.765923 2.720203 2.848780 2.790719 18 H 6.499204 5.193611 5.195368 4.507017 3.809520 19 H 3.170330 2.630582 4.480609 4.061590 4.335834 20 H 4.091554 4.479301 2.631132 3.507250 3.525530 21 H 5.836855 4.367137 4.368440 3.094027 2.351026 22 O 4.655748 3.184596 4.623811 3.617332 3.423696 23 O 5.233642 4.622390 3.186480 3.083427 2.507337 11 12 13 14 15 11 H 0.000000 12 C 2.183148 0.000000 13 H 2.283817 1.098878 0.000000 14 H 2.908889 1.095535 1.748745 0.000000 15 C 4.434894 3.438359 4.435082 2.833282 0.000000 16 C 4.284944 2.848048 3.896690 2.791093 2.263223 17 C 3.897716 3.206026 4.284982 3.328673 2.263009 18 H 5.474980 4.506822 5.475259 3.809863 1.098006 19 H 5.091794 3.507879 4.447442 3.527035 3.208843 20 H 4.447243 4.060794 5.090646 4.336002 3.209123 21 H 3.937401 3.093895 3.937956 2.351130 1.098658 22 O 4.672126 3.083212 4.072471 2.507987 1.424398 23 O 4.072594 3.617096 4.672150 3.424027 1.424482 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 3.065517 3.065132 0.000000 19 H 1.077300 2.212602 3.850084 0.000000 20 H 2.212963 1.077241 3.850541 2.689212 0.000000 21 H 2.942555 2.942473 1.800054 3.937627 3.937566 22 O 1.393027 2.264776 2.072107 2.081952 3.241909 23 O 2.264960 1.392768 2.072094 3.241518 2.081997 21 22 23 21 H 0.000000 22 O 2.073846 0.000000 23 O 2.073811 2.295872 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 2.109916 -0.702724 -0.727313 2 6 0 2.109276 0.705031 -0.726236 3 6 0 1.193054 1.364476 0.079087 4 6 0 1.195051 -1.364573 0.077328 5 1 0 2.649762 -1.242376 -1.503040 6 1 0 2.648612 1.246401 -1.501101 7 1 0 1.087358 2.444713 -0.010350 8 1 0 1.089904 -2.444669 -0.014329 9 6 0 0.792652 -0.780390 1.416069 10 1 0 -0.180782 -1.185307 1.713933 11 1 0 1.507600 -1.143662 2.167375 12 6 0 0.792314 0.777787 1.417351 13 1 0 1.508012 1.140156 2.168351 14 1 0 -0.180957 1.181747 1.716946 15 6 0 -2.404350 -0.000665 0.418521 16 6 0 -0.758359 0.695444 -0.970119 17 6 0 -0.758702 -0.693771 -0.971680 18 1 0 -3.487689 -0.000698 0.239649 19 1 0 -0.506850 1.345993 -1.791158 20 1 0 -0.505664 -1.343218 -1.793043 21 1 0 -2.200674 -0.001756 1.498134 22 8 0 -1.816007 1.147872 -0.184490 23 8 0 -1.815711 -1.147999 -0.186687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100723 1.0127050 0.9486455 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 650.5282004088 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exio\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000681 0.000012 -0.000158 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668918 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 0.000031942 0.000006491 -0.000006788 2 6 -0.000029145 0.000002674 0.000007155 3 6 0.000033346 -0.000010215 0.000010709 4 6 -0.000041238 -0.000009220 -0.000009472 5 1 0.000000924 0.000001328 0.000001089 6 1 -0.000001705 0.000000730 -0.000001757 7 1 -0.000009335 -0.000001858 -0.000007232 8 1 0.000011333 -0.000002032 0.000005455 9 6 0.000001334 0.000002437 0.000015952 10 1 0.000003131 -0.000000349 -0.000009038 11 1 -0.000001559 0.000001087 -0.000000561 12 6 -0.000000315 0.000003136 -0.000007760 13 1 -0.000000360 0.000000405 0.000001937 14 1 -0.000007606 0.000002039 -0.000002027 15 6 0.000000982 0.000003623 -0.000000816 16 6 -0.000051533 0.000001798 -0.000017782 17 6 0.000058487 -0.000009695 0.000018653 18 1 0.000000086 0.000004064 -0.000000377 19 1 0.000013686 0.000000147 0.000011002 20 1 -0.000013116 -0.000000037 -0.000012292 21 1 0.000004426 -0.000000135 0.000002971 22 8 0.000009686 0.000000329 0.000004317 23 8 -0.000013451 0.000003254 -0.000003339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058487 RMS 0.000014183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019630 RMS 0.000003827 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 --- -0.03900 0.00088 0.00116 0.00218 0.00465 Eigenvalues --- 0.00513 0.01369 0.01412 0.01472 0.01492 Eigenvalues --- 0.01791 0.01984 0.02297 0.02351 0.02520 Eigenvalues --- 0.02900 0.03113 0.03311 0.03331 0.03730 Eigenvalues --- 0.04110 0.04285 0.04727 0.04992 0.05274 Eigenvalues --- 0.05289 0.05447 0.05460 0.06146 0.06462 Eigenvalues --- 0.08228 0.08330 0.08879 0.09345 0.11184 Eigenvalues --- 0.11771 0.12151 0.12715 0.15482 0.16206 Eigenvalues --- 0.16906 0.18910 0.23045 0.23905 0.25521 Eigenvalues --- 0.26019 0.27570 0.28224 0.29806 0.30384 Eigenvalues --- 0.30981 0.32065 0.33293 0.33990 0.35159 Eigenvalues --- 0.35180 0.36041 0.36145 0.38809 0.38929 Eigenvalues --- 0.40721 0.40990 0.43205 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.56588 -0.56454 0.17147 -0.17096 -0.14944 D98 R23 D87 D85 D12 1 0.14893 0.13130 0.11586 -0.11544 0.10626 RFO step: Lambda0=3.991550250D-10 Lambda=-1.55356155D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038845 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62016 0.00002 0.00000 0.00013 0.00013 2.62030 R3 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 2.62044 -0.00002 0.00000 -0.00014 -0.00014 2.62030 R5 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R6 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R7 2.86326 -0.00001 0.00000 -0.00010 -0.00010 2.86316 R8 4.37358 0.00000 0.00000 0.00239 0.00239 4.37597 R9 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R10 2.86306 0.00001 0.00000 0.00011 0.00011 2.86317 R11 4.37811 -0.00001 0.00000 -0.00230 -0.00230 4.37581 R12 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07029 R13 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R14 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R15 4.44280 0.00000 0.00000 -0.00123 -0.00123 4.44157 R16 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R17 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R18 4.44299 -0.00001 0.00000 -0.00163 -0.00163 4.44136 R19 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R20 2.07616 0.00000 0.00000 0.00001 0.00001 2.07618 R21 2.69172 0.00000 0.00000 0.00006 0.00006 2.69179 R22 2.69188 0.00000 0.00000 -0.00010 -0.00010 2.69178 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R25 2.63244 -0.00001 0.00000 -0.00025 -0.00025 2.63219 R26 2.03569 0.00001 0.00000 0.00006 0.00006 2.03575 R27 2.63195 0.00001 0.00000 0.00025 0.00025 2.63220 A1 2.06758 -0.00001 0.00000 -0.00017 -0.00017 2.06741 A2 2.09051 0.00000 0.00000 0.00002 0.00002 2.09054 A3 2.09931 0.00001 0.00000 0.00008 0.00008 2.09939 A4 2.06724 0.00001 0.00000 0.00017 0.00017 2.06742 A5 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09054 A6 2.09946 -0.00001 0.00000 -0.00008 -0.00008 2.09938 A7 2.08074 0.00000 0.00000 0.00007 0.00007 2.08081 A8 2.09851 0.00000 0.00000 0.00028 0.00028 2.09879 A9 1.72779 0.00000 0.00000 -0.00045 -0.00045 1.72734 A10 2.01632 0.00000 0.00000 0.00011 0.00011 2.01643 A11 1.73926 -0.00001 0.00000 0.00002 0.00002 1.73928 A12 1.63632 0.00000 0.00000 -0.00059 -0.00059 1.63573 A13 2.08091 0.00000 0.00000 -0.00008 -0.00008 2.08082 A14 2.09900 0.00000 0.00000 -0.00024 -0.00024 2.09876 A15 1.72689 0.00000 0.00000 0.00048 0.00048 1.72736 A16 2.01654 0.00000 0.00000 -0.00011 -0.00011 2.01643 A17 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A18 1.63531 0.00000 0.00000 0.00049 0.00049 1.63580 A19 1.91104 0.00000 0.00000 -0.00003 -0.00003 1.91102 A20 1.87954 0.00000 0.00000 -0.00009 -0.00009 1.87945 A21 1.96749 0.00000 0.00000 0.00004 0.00004 1.96752 A22 1.84420 0.00000 0.00000 0.00007 0.00007 1.84427 A23 1.94892 0.00000 0.00000 -0.00001 -0.00001 1.94892 A24 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A25 2.15599 0.00000 0.00000 -0.00030 -0.00030 2.15569 A26 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96751 A27 1.87935 0.00000 0.00000 0.00013 0.00013 1.87948 A28 1.91105 0.00000 0.00000 -0.00007 -0.00007 1.91099 A29 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A30 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A31 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A32 2.15569 0.00000 0.00000 0.00010 0.00010 2.15579 A33 1.92090 0.00000 0.00000 0.00001 0.00001 1.92091 A34 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A35 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A36 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A37 1.91781 0.00000 0.00000 0.00008 0.00008 1.91789 A38 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87433 A39 1.86480 0.00000 0.00000 -0.00052 -0.00052 1.86429 A40 1.54489 0.00000 0.00000 -0.00073 -0.00073 1.54415 A41 1.86566 0.00000 0.00000 -0.00012 -0.00012 1.86554 A42 2.21814 0.00000 0.00000 0.00040 0.00040 2.21854 A43 1.90205 0.00001 0.00000 0.00023 0.00023 1.90228 A44 1.99429 0.00000 0.00000 0.00024 0.00024 1.99453 A45 1.86379 0.00000 0.00000 0.00051 0.00051 1.86430 A46 1.54338 0.00000 0.00000 0.00079 0.00079 1.54417 A47 1.86542 0.00000 0.00000 0.00011 0.00011 1.86553 A48 2.21890 0.00000 0.00000 -0.00038 -0.00038 2.21852 A49 1.90254 -0.00001 0.00000 -0.00025 -0.00025 1.90228 A50 1.99478 0.00000 0.00000 -0.00025 -0.00025 1.99452 A51 1.05505 0.00000 0.00000 0.00039 0.00039 1.05544 A52 1.82345 0.00000 0.00000 0.00042 0.00042 1.82387 A53 1.82369 0.00000 0.00000 0.00012 0.00012 1.82381 A54 1.86552 0.00000 0.00000 -0.00006 -0.00006 1.86546 A55 1.86543 0.00000 0.00000 0.00002 0.00002 1.86546 D1 -0.00061 0.00001 0.00000 0.00061 0.00061 -0.00001 D2 -2.90036 0.00000 0.00000 0.00029 0.00029 -2.90007 D3 2.89974 0.00000 0.00000 0.00031 0.00031 2.90005 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 2.99591 0.00000 0.00000 0.00042 0.00042 2.99633 D6 -0.60026 0.00000 0.00000 -0.00069 -0.00069 -0.60095 D7 1.13872 0.00000 0.00000 0.00013 0.00013 1.13884 D8 0.09681 0.00000 0.00000 0.00073 0.00073 0.09754 D9 2.78383 0.00000 0.00000 -0.00038 -0.00038 2.78345 D10 -1.76038 0.00000 0.00000 0.00043 0.00043 -1.75995 D11 -2.99669 0.00000 0.00000 0.00038 0.00038 -2.99631 D12 0.60167 0.00000 0.00000 -0.00077 -0.00077 0.60090 D13 -1.13893 0.00000 0.00000 0.00014 0.00014 -1.13879 D14 -0.09822 0.00000 0.00000 0.00071 0.00071 -0.09751 D15 -2.78305 0.00000 0.00000 -0.00044 -0.00044 -2.78348 D16 1.75954 0.00000 0.00000 0.00047 0.00047 1.76001 D17 -0.57023 0.00000 0.00000 0.00111 0.00111 -0.56912 D18 1.53491 0.00000 0.00000 0.00116 0.00117 1.53608 D19 -2.75108 0.00000 0.00000 0.00114 0.00114 -2.74993 D20 3.01207 0.00000 0.00000 0.00001 0.00001 3.01208 D21 -1.16598 0.00000 0.00000 0.00007 0.00007 -1.16591 D22 0.83122 0.00000 0.00000 0.00005 0.00005 0.83127 D23 1.22198 0.00000 0.00000 0.00027 0.00027 1.22225 D24 -2.95607 0.00000 0.00000 0.00033 0.00033 -2.95574 D25 -0.95887 0.00000 0.00000 0.00031 0.00031 -0.95857 D26 0.98662 0.00000 0.00000 -0.00012 -0.00012 0.98650 D27 -1.25608 0.00000 0.00000 -0.00017 -0.00017 -1.25624 D28 3.02093 0.00000 0.00000 -0.00017 -0.00017 3.02076 D29 3.11393 0.00000 0.00000 -0.00018 -0.00018 3.11375 D30 0.87123 0.00000 0.00000 -0.00022 -0.00022 0.87101 D31 -1.13495 0.00000 0.00000 -0.00022 -0.00022 -1.13517 D32 -1.13257 0.00000 0.00000 -0.00019 -0.00019 -1.13276 D33 2.90792 0.00000 0.00000 -0.00024 -0.00024 2.90768 D34 0.90174 0.00000 0.00000 -0.00024 -0.00024 0.90150 D35 2.74910 0.00000 0.00000 0.00103 0.00103 2.75012 D36 -1.53693 0.00000 0.00000 0.00105 0.00105 -1.53588 D37 0.56826 0.00000 0.00000 0.00104 0.00104 0.56929 D38 -0.83110 0.00000 0.00000 -0.00004 -0.00004 -0.83114 D39 1.16606 0.00000 0.00000 -0.00001 -0.00001 1.16604 D40 -3.01194 0.00000 0.00000 -0.00003 -0.00003 -3.01197 D41 0.95847 0.00000 0.00000 0.00021 0.00021 0.95869 D42 2.95563 0.00000 0.00000 0.00024 0.00024 2.95587 D43 -1.22236 0.00000 0.00000 0.00022 0.00022 -1.22214 D44 -0.98641 0.00000 0.00000 -0.00010 -0.00010 -0.98652 D45 1.25633 0.00000 0.00000 -0.00012 -0.00012 1.25622 D46 -3.02067 0.00000 0.00000 -0.00012 -0.00012 -3.02079 D47 -3.11361 0.00000 0.00000 -0.00016 -0.00016 -3.11378 D48 -0.87086 0.00000 0.00000 -0.00018 -0.00018 -0.87104 D49 1.13531 0.00000 0.00000 -0.00018 -0.00018 1.13514 D50 1.13289 0.00000 0.00000 -0.00016 -0.00016 1.13273 D51 -2.90755 0.00000 0.00000 -0.00017 -0.00017 -2.90772 D52 -0.90137 0.00000 0.00000 -0.00017 -0.00017 -0.90154 D53 -1.77176 0.00000 0.00000 0.00059 0.00059 -1.77116 D54 2.49165 0.00000 0.00000 0.00067 0.00067 2.49232 D55 0.41979 0.00000 0.00000 0.00061 0.00061 0.42041 D56 0.00106 0.00000 0.00000 -0.00117 -0.00117 -0.00011 D57 -2.08800 0.00000 0.00000 -0.00131 -0.00131 -2.08931 D58 2.16113 0.00000 0.00000 -0.00126 -0.00126 2.15987 D59 -2.15897 0.00000 0.00000 -0.00116 -0.00116 -2.16012 D60 2.03515 0.00000 0.00000 -0.00129 -0.00129 2.03386 D61 0.00110 0.00000 0.00000 -0.00125 -0.00125 -0.00015 D62 2.09030 0.00000 0.00000 -0.00125 -0.00125 2.08905 D63 0.00123 0.00000 0.00000 -0.00138 -0.00138 -0.00015 D64 -2.03282 0.00000 0.00000 -0.00134 -0.00134 -2.03415 D65 -0.45433 0.00000 0.00000 -0.00012 -0.00012 -0.45445 D66 1.26773 0.00000 0.00000 -0.00014 -0.00014 1.26759 D67 1.77016 0.00000 0.00000 0.00116 0.00116 1.77132 D68 -0.42145 0.00000 0.00000 0.00123 0.00123 -0.42022 D69 -2.49340 0.00000 0.00000 0.00126 0.00126 -2.49214 D70 0.45507 0.00000 0.00000 -0.00069 -0.00069 0.45438 D71 -1.26658 0.00000 0.00000 -0.00119 -0.00119 -1.26777 D72 2.59473 0.00000 0.00000 -0.00014 -0.00014 2.59459 D73 -2.59494 0.00000 0.00000 0.00035 0.00035 -2.59459 D74 -1.57614 0.00000 0.00000 -0.00026 -0.00026 -1.57640 D75 -0.48262 0.00000 0.00000 0.00023 0.00023 -0.48239 D76 0.48267 0.00000 0.00000 -0.00028 -0.00028 0.48239 D77 1.57618 0.00000 0.00000 0.00021 0.00021 1.57639 D78 -2.24045 0.00000 0.00000 -0.00028 -0.00028 -2.24072 D79 1.92761 0.00000 0.00000 -0.00021 -0.00021 1.92740 D80 -0.15794 0.00000 0.00000 -0.00025 -0.00025 -0.15819 D81 2.24014 0.00000 0.00000 0.00058 0.00058 2.24072 D82 -1.92809 0.00000 0.00000 0.00068 0.00068 -1.92741 D83 0.15756 0.00000 0.00000 0.00063 0.00063 0.15819 D84 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D85 -1.76458 -0.00001 0.00000 -0.00125 -0.00125 -1.76583 D86 2.00939 0.00000 0.00000 0.00033 0.00033 2.00972 D87 1.76698 -0.00001 0.00000 -0.00117 -0.00117 1.76581 D88 0.00245 -0.00001 0.00000 -0.00247 -0.00247 -0.00003 D89 -2.50677 0.00000 0.00000 -0.00090 -0.00090 -2.50767 D90 -2.01006 0.00000 0.00000 0.00035 0.00035 -2.00971 D91 2.50859 0.00000 0.00000 -0.00095 -0.00095 2.50764 D92 -0.00062 0.00001 0.00000 0.00062 0.00062 0.00000 D93 -1.91043 0.00000 0.00000 0.00033 0.00033 -1.91010 D94 0.09903 -0.00001 0.00000 -0.00023 -0.00023 0.09880 D95 2.69454 0.00000 0.00000 0.00115 0.00115 2.69569 D96 1.91036 0.00000 0.00000 -0.00024 -0.00024 1.91012 D97 -0.09803 -0.00001 0.00000 -0.00077 -0.00077 -0.09880 D98 -2.69629 0.00000 0.00000 0.00063 0.00063 -2.69566 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001559 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-7.747813D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3865 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3867 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5152 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3144 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,17) 2.3168 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0956 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,21) 2.351 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(14,21) 2.3511 -DE/DX = 0.0 ! ! R19 R(15,18) 1.098 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4245 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,22) 1.393 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0772 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4634 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7776 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.2816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4441 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7805 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.2902 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.2177 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.236 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9953 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.5267 -DE/DX = 0.0 ! ! A11 A(7,3,16) 99.6523 -DE/DX = 0.0 ! ! A12 A(12,3,16) 93.754 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.2271 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.2638 -DE/DX = 0.0 ! ! A15 A(1,4,17) 98.9433 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.5393 -DE/DX = 0.0 ! ! A17 A(8,4,17) 99.6499 -DE/DX = 0.0 ! ! A18 A(9,4,17) 93.6963 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.4948 -DE/DX = 0.0 ! ! A20 A(4,9,11) 107.6894 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.7287 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6651 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6651 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2783 -DE/DX = 0.0 ! ! A25 A(9,10,21) 123.5291 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.7322 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.679 -DE/DX = 0.0 ! ! A28 A(3,12,14) 109.4954 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2799 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6632 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6716 -DE/DX = 0.0 ! ! A32 A(12,14,21) 123.5117 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0593 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.7908 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.7839 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.8911 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.8824 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3918 -DE/DX = 0.0 ! ! A39 A(3,16,17) 106.8454 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.5155 -DE/DX = 0.0 ! ! A41 A(3,16,22) 106.8945 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.0901 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9793 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2644 -DE/DX = 0.0 ! ! A45 A(4,17,16) 106.7874 -DE/DX = 0.0 ! ! A46 A(4,17,20) 88.4294 -DE/DX = 0.0 ! ! A47 A(4,17,23) 106.8805 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1338 -DE/DX = 0.0 ! ! A49 A(16,17,23) 109.0072 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.2923 -DE/DX = 0.0 ! ! A51 A(10,21,14) 60.4501 -DE/DX = 0.0 ! ! A52 A(10,21,15) 104.4759 -DE/DX = 0.0 ! ! A53 A(14,21,15) 104.4899 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.8866 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.8814 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0351 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -166.1781 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 166.1427 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.6528 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -34.3922 -DE/DX = 0.0 ! ! D7 D(2,1,4,17) 65.2437 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.5469 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 159.5019 -DE/DX = 0.0 ! ! D10 D(5,1,4,17) -100.8623 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.6978 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 34.4731 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -65.2561 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.6277 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -159.4568 -DE/DX = 0.0 ! ! D16 D(6,2,3,16) 100.814 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -32.6718 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 87.9439 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -157.6252 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.5787 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.8057 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.6253 -DE/DX = 0.0 ! ! D23 D(16,3,12,9) 70.0141 -DE/DX = 0.0 ! ! D24 D(16,3,12,13) -169.3703 -DE/DX = 0.0 ! ! D25 D(16,3,12,14) -54.9393 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 56.5291 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -71.9678 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) 173.0866 -DE/DX = 0.0 ! ! D29 D(7,3,16,17) 178.4149 -DE/DX = 0.0 ! ! D30 D(7,3,16,19) 49.918 -DE/DX = 0.0 ! ! D31 D(7,3,16,22) -65.0276 -DE/DX = 0.0 ! ! D32 D(12,3,16,17) -64.8914 -DE/DX = 0.0 ! ! D33 D(12,3,16,19) 166.6116 -DE/DX = 0.0 ! ! D34 D(12,3,16,22) 51.666 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 157.5116 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -88.0598 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 32.5588 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.6184 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 66.8102 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.5712 -DE/DX = 0.0 ! ! D41 D(17,4,9,10) 54.9166 -DE/DX = 0.0 ! ! D42 D(17,4,9,11) 169.3452 -DE/DX = 0.0 ! ! D43 D(17,4,9,12) -70.0362 -DE/DX = 0.0 ! ! D44 D(1,4,17,16) -56.5174 -DE/DX = 0.0 ! ! D45 D(1,4,17,20) 71.9827 -DE/DX = 0.0 ! ! D46 D(1,4,17,23) -173.0718 -DE/DX = 0.0 ! ! D47 D(8,4,17,16) -178.3969 -DE/DX = 0.0 ! ! D48 D(8,4,17,20) -49.8969 -DE/DX = 0.0 ! ! D49 D(8,4,17,23) 65.0487 -DE/DX = 0.0 ! ! D50 D(9,4,17,16) 64.9097 -DE/DX = 0.0 ! ! D51 D(9,4,17,20) -166.5902 -DE/DX = 0.0 ! ! D52 D(9,4,17,23) -51.6447 -DE/DX = 0.0 ! ! D53 D(4,9,10,21) -101.5143 -DE/DX = 0.0 ! ! D54 D(11,9,10,21) 142.761 -DE/DX = 0.0 ! ! D55 D(12,9,10,21) 24.0523 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) 0.0609 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -119.6338 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 123.8235 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -123.6997 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.6056 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.063 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 119.7655 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0707 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.4719 -DE/DX = 0.0 ! ! D65 D(9,10,21,14) -26.0313 -DE/DX = 0.0 ! ! D66 D(9,10,21,15) 72.6355 -DE/DX = 0.0 ! ! D67 D(3,12,14,21) 101.4228 -DE/DX = 0.0 ! ! D68 D(9,12,14,21) -24.1476 -DE/DX = 0.0 ! ! D69 D(13,12,14,21) -142.861 -DE/DX = 0.0 ! ! D70 D(12,14,21,10) 26.0734 -DE/DX = 0.0 ! ! D71 D(12,14,21,15) -72.5698 -DE/DX = 0.0 ! ! D72 D(18,15,21,10) 148.6674 -DE/DX = 0.0 ! ! D73 D(18,15,21,14) -148.6789 -DE/DX = 0.0 ! ! D74 D(22,15,21,10) -90.3059 -DE/DX = 0.0 ! ! D75 D(22,15,21,14) -27.6522 -DE/DX = 0.0 ! ! D76 D(23,15,21,10) 27.6549 -DE/DX = 0.0 ! ! D77 D(23,15,21,14) 90.3086 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -128.3681 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 110.4439 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) -9.0496 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 128.3507 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -110.4713 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) 9.0277 -DE/DX = 0.0 ! ! D84 D(3,16,17,4) -0.0029 -DE/DX = 0.0 ! ! D85 D(3,16,17,20) -101.1031 -DE/DX = 0.0 ! ! D86 D(3,16,17,23) 115.1295 -DE/DX = 0.0 ! ! D87 D(19,16,17,4) 101.2405 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.1402 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) -143.6272 -DE/DX = 0.0 ! ! D90 D(22,16,17,4) -115.1681 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) 143.7316 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) -0.0358 -DE/DX = 0.0 ! ! D93 D(3,16,22,15) -109.4596 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) 5.6739 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) 154.386 -DE/DX = 0.0 ! ! D96 D(4,17,23,15) 109.4555 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) -5.6167 -DE/DX = 0.0 ! ! D98 D(20,17,23,15) -154.4863 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118517 -0.703706 -0.657103 2 6 0 2.118148 0.704049 -0.657260 3 6 0 1.175357 1.364366 0.116046 4 6 0 1.176818 -1.364683 0.116706 5 1 0 2.684172 -1.244134 -1.413663 6 1 0 2.683500 1.244644 -1.413907 7 1 0 1.072983 2.444545 0.022155 8 1 0 1.074595 -2.444838 0.022475 9 6 0 0.729499 -0.779262 1.440568 10 1 0 -0.253542 -1.183737 1.705687 11 1 0 1.418548 -1.142017 2.215937 12 6 0 0.729457 0.778915 1.440496 13 1 0 1.419425 1.141800 2.214959 14 1 0 -0.253301 1.183318 1.706654 15 6 0 -2.431766 0.000200 0.334793 16 6 0 -0.739599 0.694793 -0.997982 17 6 0 -0.740193 -0.694423 -0.998357 18 1 0 -3.508435 0.000217 0.119383 19 1 0 -0.460324 1.344581 -1.810605 20 1 0 -0.459662 -1.344631 -1.810133 21 1 0 -2.264720 0.000008 1.420677 22 8 0 -1.823115 1.148102 -0.248964 23 8 0 -1.823246 -1.147770 -0.249173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400881 1.386678 0.000000 4 C 1.386531 2.400996 2.729049 0.000000 5 H 1.088306 2.165166 3.379467 2.151436 0.000000 6 H 2.165185 1.088292 2.151647 3.379565 2.488778 7 H 3.386151 2.140865 1.089075 3.811816 4.273623 8 H 2.140827 3.386227 3.811685 1.089066 2.468789 9 C 2.517003 2.920521 2.558963 1.515065 3.490485 10 H 3.382287 3.843458 3.325889 2.145584 4.285341 11 H 2.989387 3.486067 3.278817 2.124802 3.845286 12 C 2.920201 2.516873 1.515172 2.558821 4.007475 13 H 3.484733 2.988224 2.124745 3.277801 4.523180 14 H 3.843661 3.382538 2.145665 3.326483 4.925206 15 C 4.710034 4.709702 3.862660 3.864240 5.547819 16 C 3.200129 2.878002 2.314400 3.025992 3.956569 17 C 2.879021 3.200342 3.024870 2.316796 3.492984 18 H 5.723725 5.723373 4.878404 4.880016 6.499771 19 H 3.489480 2.896378 2.527416 3.706059 4.092293 20 H 2.896079 3.488741 3.704338 2.528078 3.170329 21 H 4.901546 4.901330 3.923986 3.925163 5.837200 22 O 4.374041 3.987160 3.028339 3.930318 5.234019 23 O 3.987617 4.373826 3.928846 3.030066 4.656408 6 7 8 9 10 6 H 0.000000 7 H 2.468968 0.000000 8 H 4.273646 4.889384 0.000000 9 C 4.007785 3.538758 2.214548 0.000000 10 H 4.924948 4.214069 2.487474 1.095562 0.000000 11 H 4.524602 4.218474 2.574281 1.098898 1.748708 12 C 3.490387 2.214503 3.538713 1.558177 2.211021 13 H 3.844103 2.574016 4.217804 2.183154 2.909690 14 H 4.285611 2.487420 4.214652 2.210977 2.367056 15 C 5.547301 4.284371 4.286062 3.438590 2.832970 16 C 3.491839 2.718045 3.766951 3.205872 3.327905 17 C 3.956557 3.765923 2.720203 2.848780 2.790719 18 H 6.499204 5.193611 5.195368 4.507017 3.809520 19 H 3.170330 2.630582 4.480609 4.061590 4.335834 20 H 4.091554 4.479301 2.631132 3.507250 3.525530 21 H 5.836855 4.367137 4.368440 3.094027 2.351026 22 O 4.655748 3.184596 4.623811 3.617332 3.423696 23 O 5.233642 4.622390 3.186480 3.083427 2.507337 11 12 13 14 15 11 H 0.000000 12 C 2.183148 0.000000 13 H 2.283817 1.098878 0.000000 14 H 2.908889 1.095535 1.748745 0.000000 15 C 4.434894 3.438359 4.435082 2.833282 0.000000 16 C 4.284944 2.848048 3.896690 2.791093 2.263223 17 C 3.897716 3.206026 4.284982 3.328673 2.263009 18 H 5.474980 4.506822 5.475259 3.809863 1.098006 19 H 5.091794 3.507879 4.447442 3.527035 3.208843 20 H 4.447243 4.060794 5.090646 4.336002 3.209123 21 H 3.937401 3.093895 3.937956 2.351130 1.098658 22 O 4.672126 3.083212 4.072471 2.507987 1.424398 23 O 4.072594 3.617096 4.672150 3.424027 1.424482 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 3.065517 3.065132 0.000000 19 H 1.077300 2.212602 3.850084 0.000000 20 H 2.212963 1.077241 3.850541 2.689212 0.000000 21 H 2.942555 2.942473 1.800054 3.937627 3.937566 22 O 1.393027 2.264776 2.072107 2.081952 3.241909 23 O 2.264960 1.392768 2.072094 3.241518 2.081997 21 22 23 21 H 0.000000 22 O 2.073846 0.000000 23 O 2.073811 2.295872 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 2.109916 -0.702724 -0.727313 2 6 0 2.109276 0.705031 -0.726236 3 6 0 1.193054 1.364476 0.079087 4 6 0 1.195051 -1.364573 0.077328 5 1 0 2.649762 -1.242376 -1.503040 6 1 0 2.648612 1.246401 -1.501101 7 1 0 1.087358 2.444713 -0.010350 8 1 0 1.089904 -2.444669 -0.014329 9 6 0 0.792652 -0.780390 1.416069 10 1 0 -0.180782 -1.185307 1.713933 11 1 0 1.507600 -1.143662 2.167375 12 6 0 0.792314 0.777787 1.417351 13 1 0 1.508012 1.140156 2.168351 14 1 0 -0.180957 1.181747 1.716946 15 6 0 -2.404350 -0.000665 0.418521 16 6 0 -0.758359 0.695444 -0.970119 17 6 0 -0.758702 -0.693771 -0.971680 18 1 0 -3.487689 -0.000698 0.239649 19 1 0 -0.506850 1.345993 -1.791158 20 1 0 -0.505664 -1.343218 -1.793043 21 1 0 -2.200674 -0.001756 1.498134 22 8 0 -1.816007 1.147872 -0.184490 23 8 0 -1.815711 -1.147999 -0.186687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100723 1.0127050 0.9486455 ********************************************************************** 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 -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37327 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22884 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54652 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77535 0.79576 0.79877 0.81067 0.82848 Alpha virt. eigenvalues -- 0.84204 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91381 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02298 Alpha virt. eigenvalues -- 1.02721 1.09206 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15182 1.18941 1.20406 1.25129 1.26442 Alpha virt. eigenvalues -- 1.36727 1.37042 1.39833 1.42713 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86000 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01938 2.04155 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16027 2.23007 2.25487 Alpha virt. eigenvalues -- 2.26205 2.27983 2.29195 2.30956 2.31853 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54540 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87992 2.94456 Alpha virt. eigenvalues -- 3.10579 3.13118 4.00625 4.10573 4.12767 Alpha virt. eigenvalues -- 4.25201 4.26810 4.36205 4.37019 4.44855 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00111 0.00037 0.00019 0.00039 0.00111 7 3PX 0.00043 -0.00016 -0.00024 0.00003 -0.00054 8 3PY -0.00010 0.00025 0.00025 -0.00018 0.00035 9 3PZ -0.00024 0.00015 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 11 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S 0.00000 0.00002 -0.00002 -0.00008 -0.00004 17 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 18 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 19 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 20 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 21 3S 0.00042 -0.00109 0.00019 0.00042 -0.00109 22 3PX -0.00018 0.00043 -0.00024 0.00001 0.00054 23 3PY -0.00025 0.00009 -0.00025 0.00017 0.00036 24 3PZ 0.00016 -0.00024 0.00019 -0.00006 -0.00056 25 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 26 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 28 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 29 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 30 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 32 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00085 33 2PX -0.00002 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00002 -0.00010 36 3S -0.00043 0.00106 -0.00080 0.00145 0.00370 37 3PX 0.00010 0.00008 0.00019 -0.00090 -0.00077 38 3PY 0.00024 -0.00043 0.00067 -0.00035 -0.00137 39 3PZ -0.00017 -0.00016 -0.00037 0.00000 -0.00002 40 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00000 -0.00002 0.00004 -0.00019 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 43 4XY -0.00001 -0.00002 -0.00002 0.00007 0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 45 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 46 4 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 47 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 48 2PX -0.00002 -0.00002 -0.00003 0.00010 -0.00008 49 2PY 0.00000 0.00000 0.00006 -0.00009 0.00015 50 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 51 3S 0.00108 -0.00038 -0.00079 0.00152 -0.00367 52 3PX 0.00008 0.00010 0.00019 -0.00091 0.00075 53 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 54 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 55 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 56 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 57 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 58 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 59 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00011 60 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 61 5 H 1S 0.00002 0.00001 0.00003 0.00001 0.00002 62 2S -0.00006 0.00008 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 64 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 65 7 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 66 2S -0.00005 0.00009 -0.00025 -0.00007 0.00000 67 8 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 68 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 69 9 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 70 2S -0.00002 -0.00006 -0.00005 -0.00012 0.00029 71 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 72 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 73 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 74 3S -0.00004 0.00049 0.00051 -0.00022 -0.00029 75 3PX -0.00011 -0.00005 -0.00001 -0.00055 0.00140 76 3PY -0.00019 0.00007 -0.00001 0.00020 -0.00084 77 3PZ 0.00039 -0.00025 -0.00041 -0.00027 0.00056 78 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 79 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 80 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 81 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 82 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 83 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 84 10 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 85 2S -0.00045 -0.00002 0.00011 -0.00027 0.00023 86 11 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 87 2S -0.00011 0.00006 0.00012 0.00050 -0.00082 88 12 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 89 2S -0.00006 -0.00002 -0.00005 -0.00011 -0.00029 90 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 91 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 92 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 93 3S 0.00050 -0.00001 0.00051 -0.00024 0.00028 94 3PX -0.00005 -0.00011 -0.00002 -0.00052 -0.00141 95 3PY -0.00008 0.00018 0.00001 -0.00018 -0.00084 96 3PZ -0.00027 0.00037 -0.00042 -0.00026 -0.00057 97 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 98 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 99 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 100 4XY 0.00000 0.00000 -0.00002 -0.00002 0.00005 101 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 102 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 103 13 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 104 2S 0.00006 -0.00011 0.00012 0.00048 0.00083 105 14 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 106 2S 0.00000 -0.00045 0.00010 -0.00027 -0.00023 107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00024 0.00025 0.04864 -0.00058 -0.00001 109 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 110 2PY -0.00030 0.00029 0.00000 0.00000 -0.00008 111 2PZ -0.00014 -0.00015 -0.00067 -0.00010 0.00000 112 3S -0.00197 -0.00206 -0.01350 0.00274 0.00003 113 3PX -0.00029 -0.00031 -0.00060 0.00136 0.00001 114 3PY 0.00082 -0.00079 0.00000 0.00000 -0.00025 115 3PZ 0.00040 0.00042 -0.00001 -0.00099 -0.00001 116 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 117 4YY 0.00027 0.00028 -0.00875 0.00003 0.00000 118 4ZZ 0.00007 0.00007 -0.00878 0.00002 0.00000 119 4XY -0.00010 0.00009 0.00000 0.00000 0.00002 120 4XZ -0.00007 -0.00007 -0.00006 -0.00025 0.00000 121 4YZ 0.00012 -0.00011 0.00000 0.00000 -0.00003 122 16 C 1S -0.00001 0.00001 -0.00012 0.69462 0.70970 123 2S 0.00005 0.00031 -0.00038 0.03423 0.03597 124 2PX 0.00005 -0.00026 -0.00006 -0.00040 -0.00036 125 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 126 2PZ -0.00004 0.00020 0.00002 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70 2S 0.68131 71 2PX 0.72497 72 2PY 0.68462 73 2PZ 0.69615 74 3S 0.58935 75 3PX 0.33284 76 3PY 0.27015 77 3PZ 0.28725 78 4XX 0.00504 79 4YY -0.00216 80 4ZZ -0.00062 81 4XY 0.00717 82 4XZ 0.00968 83 4YZ 0.00761 84 10 H 1S 0.53198 85 2S 0.32147 86 11 H 1S 0.52952 87 2S 0.32410 88 12 C 1S 1.99220 89 2S 0.68132 90 2PX 0.72501 91 2PY 0.68458 92 2PZ 0.69613 93 3S 0.58933 94 3PX 0.33283 95 3PY 0.27006 96 3PZ 0.28728 97 4XX 0.00505 98 4YY -0.00217 99 4ZZ -0.00062 100 4XY 0.00716 101 4XZ 0.00969 102 4YZ 0.00762 103 13 H 1S 0.52953 104 2S 0.32408 105 14 H 1S 0.53199 106 2S 0.32148 107 15 C 1S 1.99193 108 2S 0.70992 109 2PX 0.72995 110 2PY 0.53058 111 2PZ 0.72498 112 3S 0.45533 113 3PX 0.24758 114 3PY 0.09849 115 3PZ 0.23706 116 4XX 0.01406 117 4YY 0.00335 118 4ZZ 0.01373 119 4XY 0.01769 120 4XZ 0.00681 121 4YZ 0.01936 122 16 C 1S 1.99219 123 2S 0.70392 124 2PX 0.59314 125 2PY 0.75713 126 2PZ 0.65423 127 3S 0.49512 128 3PX 0.25387 129 3PY 0.17405 130 3PZ 0.26756 131 4XX -0.00742 132 4YY 0.00528 133 4ZZ -0.00003 134 4XY 0.01111 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99219 138 2S 0.70396 139 2PX 0.59320 140 2PY 0.75704 141 2PZ 0.65435 142 3S 0.49484 143 3PX 0.25388 144 3PY 0.17393 145 3PZ 0.26765 146 4XX -0.00743 147 4YY 0.00525 148 4ZZ -0.00002 149 4XY 0.01113 150 4XZ 0.01090 151 4YZ 0.01425 152 18 H 1S 0.54013 153 2S 0.30935 154 19 H 1S 0.52971 155 2S 0.30215 156 20 H 1S 0.52970 157 2S 0.30211 158 21 H 1S 0.54161 159 2S 0.31782 160 22 O 1S 1.99234 161 2S 0.89931 162 2PX 0.93691 163 2PY 0.96342 164 2PZ 1.01256 165 3S 1.00627 166 3PX 0.52119 167 3PY 0.55952 168 3PZ 0.56899 169 4XX 0.00129 170 4YY -0.00121 171 4ZZ -0.00485 172 4XY 0.00765 173 4XZ 0.00372 174 4YZ 0.00695 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93698 178 2PY 0.96369 179 2PZ 1.01223 180 3S 1.00624 181 3PX 0.52120 182 3PY 0.55969 183 3PZ 0.56865 184 4XX 0.00128 185 4YY -0.00123 186 4ZZ -0.00483 187 4XY 0.00766 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905876 0.509930 -0.043919 0.553608 0.367122 -0.051736 2 C 0.509930 4.906613 0.553220 -0.043975 -0.051765 0.367140 3 C -0.043919 0.553220 4.999429 -0.022709 0.006078 -0.052129 4 C 0.553608 -0.043975 -0.022709 4.999115 -0.052125 0.006076 5 H 0.367122 -0.051765 0.006078 -0.052125 0.624235 -0.007408 6 H -0.051736 0.367140 -0.052129 0.006076 -0.007408 0.624205 7 H 0.007381 -0.042418 0.361909 0.000138 -0.000145 -0.007993 8 H -0.042415 0.007378 0.000136 0.361918 -0.007996 -0.000145 9 C -0.023535 -0.031227 -0.033017 0.374519 0.005699 -0.000155 10 H 0.003488 0.001075 0.001383 -0.033808 -0.000199 0.000017 11 H -0.005854 0.001684 0.002390 -0.039442 -0.000050 -0.000001 12 C -0.031234 -0.023504 0.374440 -0.033031 -0.000156 0.005697 13 H 0.001692 -0.005874 -0.039431 0.002377 -0.000001 -0.000050 14 H 0.001072 0.003498 -0.033814 0.001393 0.000017 -0.000199 15 C -0.000126 -0.000127 0.000260 0.000262 0.000000 0.000000 16 C -0.022806 -0.017014 0.109799 -0.006314 -0.000073 0.000629 17 C -0.016782 -0.022866 -0.006332 0.109523 0.000633 -0.000075 18 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 19 H 0.002103 -0.004218 -0.018688 0.001042 0.000020 0.000299 20 H -0.004212 0.002111 0.001040 -0.018575 0.000297 0.000020 21 H -0.000061 -0.000062 0.000715 0.000712 0.000000 0.000000 22 O 0.000473 0.000584 -0.010808 -0.000387 0.000001 -0.000014 23 O 0.000576 0.000475 -0.000390 -0.010785 -0.000014 0.000001 7 8 9 10 11 12 1 C 0.007381 -0.042415 -0.023535 0.003488 -0.005854 -0.031234 2 C -0.042418 0.007378 -0.031227 0.001075 0.001684 -0.023504 3 C 0.361909 0.000136 -0.033017 0.001383 0.002390 0.374440 4 C 0.000138 0.361918 0.374519 -0.033808 -0.039442 -0.033031 5 H -0.000145 -0.007996 0.005699 -0.000199 -0.000050 -0.000156 6 H -0.007993 -0.000145 -0.000155 0.000017 -0.000001 0.005697 7 H 0.613637 -0.000004 0.005215 -0.000156 -0.000112 -0.051193 8 H -0.000004 0.613632 -0.051205 -0.000665 -0.000656 0.005215 9 C 0.005215 -0.051205 5.060538 0.352734 0.375834 0.333673 10 H -0.000156 -0.000665 0.352734 0.605961 -0.042584 -0.027667 11 H -0.000112 -0.000656 0.375834 -0.042584 0.602114 -0.034071 12 C -0.051193 0.005215 0.333673 -0.027667 -0.034071 5.060596 13 H -0.000657 -0.000112 -0.034051 0.004407 -0.012448 0.375813 14 H -0.000667 -0.000156 -0.027678 -0.012409 0.004403 0.352764 15 C -0.000038 -0.000038 -0.000447 -0.000292 -0.000014 -0.000443 16 C -0.008923 0.001095 -0.014395 0.000553 0.000341 -0.004168 17 C 0.001104 -0.008884 -0.004073 -0.010527 0.002061 -0.014442 18 H 0.000000 0.000000 0.000065 0.000259 -0.000002 0.000065 19 H -0.000385 -0.000033 0.000285 -0.000050 0.000003 0.000467 20 H -0.000034 -0.000376 0.000456 0.000522 -0.000059 0.000286 21 H 0.000009 0.000009 0.000526 -0.001805 0.000088 0.000519 22 O 0.000524 -0.000011 0.000317 0.000124 -0.000028 -0.004489 23 O -0.000011 0.000523 -0.004502 0.013092 0.000029 0.000324 13 14 15 16 17 18 1 C 0.001692 0.001072 -0.000126 -0.022806 -0.016782 0.000006 2 C -0.005874 0.003498 -0.000127 -0.017014 -0.022866 0.000006 3 C -0.039431 -0.033814 0.000260 0.109799 -0.006332 -0.000074 4 C 0.002377 0.001393 0.000262 -0.006314 0.109523 -0.000074 5 H -0.000001 0.000017 0.000000 -0.000073 0.000633 0.000000 6 H -0.000050 -0.000199 0.000000 0.000629 -0.000075 0.000000 7 H -0.000657 -0.000667 -0.000038 -0.008923 0.001104 0.000000 8 H -0.000112 -0.000156 -0.000038 0.001095 -0.008884 0.000000 9 C -0.034051 -0.027678 -0.000447 -0.014395 -0.004073 0.000065 10 H 0.004407 -0.012409 -0.000292 0.000553 -0.010527 0.000259 11 H -0.012448 0.004403 -0.000014 0.000341 0.002061 -0.000002 12 C 0.375813 0.352764 -0.000443 -0.004168 -0.014442 0.000065 13 H 0.602082 -0.042557 -0.000014 0.002067 0.000341 -0.000002 14 H -0.042557 0.605913 -0.000289 -0.010482 0.000554 0.000258 15 C -0.000014 -0.000289 4.669035 -0.058185 -0.058167 0.366208 16 C 0.002067 -0.010482 -0.058185 4.923850 0.490225 0.003986 17 C 0.000341 0.000554 -0.058167 0.490225 4.923575 0.003977 18 H -0.000002 0.000258 0.366208 0.003986 0.003977 0.618367 19 H -0.000059 0.000522 0.005646 0.381030 -0.042174 0.000082 20 H 0.000003 -0.000050 0.005651 -0.042184 0.381023 0.000081 21 H 0.000088 -0.001797 0.360636 0.004880 0.004893 -0.072758 22 O 0.000029 0.013060 0.255713 0.230573 -0.039168 -0.035489 23 O -0.000028 0.000123 0.255597 -0.039174 0.230711 -0.035478 19 20 21 22 23 1 C 0.002103 -0.004212 -0.000061 0.000473 0.000576 2 C -0.004218 0.002111 -0.000062 0.000584 0.000475 3 C -0.018688 0.001040 0.000715 -0.010808 -0.000390 4 C 0.001042 -0.018575 0.000712 -0.000387 -0.010785 5 H 0.000020 0.000297 0.000000 0.000001 -0.000014 6 H 0.000299 0.000020 0.000000 -0.000014 0.000001 7 H -0.000385 -0.000034 0.000009 0.000524 -0.000011 8 H -0.000033 -0.000376 0.000009 -0.000011 0.000523 9 C 0.000285 0.000456 0.000526 0.000317 -0.004502 10 H -0.000050 0.000522 -0.001805 0.000124 0.013092 11 H 0.000003 -0.000059 0.000088 -0.000028 0.000029 12 C 0.000467 0.000286 0.000519 -0.004489 0.000324 13 H -0.000059 0.000003 0.000088 0.000029 -0.000028 14 H 0.000522 -0.000050 -0.001797 0.013060 0.000123 15 C 0.005646 0.005651 0.360636 0.255713 0.255597 16 C 0.381030 -0.042184 0.004880 0.230573 -0.039174 17 C -0.042174 0.381023 0.004893 -0.039168 0.230711 18 H 0.000082 0.000081 -0.072758 -0.035489 -0.035478 19 H 0.540796 -0.000191 -0.000394 -0.036741 0.002500 20 H -0.000191 0.540619 -0.000393 0.002501 -0.036727 21 H -0.000394 -0.000393 0.665463 -0.050924 -0.050920 22 O -0.036741 0.002501 -0.050924 8.190684 -0.042481 23 O 0.002500 -0.036727 -0.050920 -0.042481 8.190455 Mulliken charges: 1 1 C -0.110648 2 C -0.110665 3 C -0.149489 4 C -0.149457 5 H 0.115831 6 H 0.115820 7 H 0.122818 8 H 0.122791 9 C -0.285576 10 H 0.146546 11 H 0.146373 12 C -0.285460 13 H 0.146384 14 H 0.146522 15 C 0.199170 16 C 0.074689 17 C 0.074870 18 H 0.150515 19 H 0.168138 20 H 0.168189 21 H 0.140576 22 O -0.474043 23 O -0.473896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005182 2 C 0.005156 3 C -0.026671 4 C -0.026666 9 C 0.007343 12 C 0.007446 15 C 0.490261 16 C 0.242827 17 C 0.243060 22 O -0.474043 23 O -0.473896 Electronic spatial extent (au): = 1462.9177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2916 Y= -0.0010 Z= -0.2507 Tot= 0.3845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0604 YY= -66.2577 ZZ= -61.0978 XY= 0.0031 XZ= -2.5910 YZ= -0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5885 YY= -1.7857 ZZ= 3.3742 XY= 0.0031 XZ= -2.5910 YZ= -0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3387 YYY= 0.0096 ZZZ= -4.5873 XYY= 4.5856 XXY= -0.0150 XXZ= 2.3228 XZZ= -4.2934 YZZ= -0.0053 YYZ= -4.6296 XYZ= 0.0107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4053 YYYY= -454.0228 ZZZZ= -400.8075 XXXY= 0.0356 XXXZ= -25.2333 YYYX= -0.0023 YYYZ= -0.0031 ZZZX= 1.4148 ZZZY= 0.0219 XXYY= -270.3180 XXZZ= -230.4648 YYZZ= -137.0173 XXYZ= -0.0220 YYXZ= -2.4747 ZZXY= -0.0058 N-N= 6.505282004088D+02 E-N=-2.466025024579D+03 KE= 4.958566839525D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176877 29.026248 2 O -19.176787 29.026255 3 O -10.292299 15.888379 4 O -10.238598 15.880971 5 O -10.238016 15.892083 6 O -10.186446 15.888508 7 O -10.186399 15.886006 8 O -10.180367 15.882765 9 O -10.180191 15.889177 10 O -10.169362 15.876100 11 O -10.168858 15.885777 12 O -1.107165 2.296515 13 O -1.013194 2.785725 14 O -0.829083 1.400526 15 O -0.765909 1.721695 16 O -0.733692 1.473747 17 O -0.728675 1.513930 18 O -0.643759 1.895223 19 O -0.614529 1.756579 20 O -0.603985 1.457170 21 O -0.584674 1.408520 22 O -0.532371 1.336109 23 O -0.511526 1.178856 24 O -0.494177 0.996013 25 O -0.470195 1.352499 26 O -0.446716 1.573897 27 O -0.443552 1.142245 28 O -0.441059 1.574447 29 O -0.405579 1.357449 30 O -0.397902 1.212971 31 O -0.389632 1.719257 32 O -0.384145 1.292238 33 O -0.373273 1.574682 34 O -0.355256 2.367345 35 O -0.348811 1.413599 36 O -0.328582 1.796773 37 O -0.319425 1.469958 38 O -0.317077 1.391317 39 O -0.286256 1.368495 40 O -0.198002 1.279593 41 O -0.185595 1.798701 42 V -0.006984 1.479559 43 V 0.010187 1.673674 44 V 0.083775 0.939926 45 V 0.112320 0.984349 46 V 0.119129 1.770365 47 V 0.122482 1.842167 48 V 0.123163 1.000673 49 V 0.135171 1.073494 50 V 0.144248 1.535400 51 V 0.145258 1.041254 52 V 0.163937 1.653291 53 V 0.171447 1.388508 54 V 0.177646 1.367700 55 V 0.192701 1.270982 56 V 0.197762 2.353130 57 V 0.203003 1.219664 58 V 0.228838 1.314997 59 V 0.236118 1.143490 60 V 0.242706 1.412147 61 V 0.249121 1.439820 62 V 0.304393 1.683465 63 V 0.313626 1.479591 64 V 0.326620 1.752136 65 V 0.370134 2.525756 66 V 0.432160 1.929598 67 V 0.473976 1.814285 68 V 0.477967 1.842626 69 V 0.491398 1.615923 70 V 0.508287 2.036139 71 V 0.523166 2.095768 72 V 0.546524 2.522253 73 V 0.547876 1.756303 74 V 0.548671 2.108286 75 V 0.568900 2.371413 76 V 0.579350 2.171816 77 V 0.607436 2.323765 78 V 0.613358 1.950970 79 V 0.618232 1.942519 80 V 0.636312 2.358943 81 V 0.663094 2.521649 82 V 0.678634 2.531989 83 V 0.712837 2.399558 84 V 0.722933 2.418555 85 V 0.740946 2.512554 86 V 0.751907 2.579650 87 V 0.775355 2.174096 88 V 0.795759 2.393659 89 V 0.798768 2.614784 90 V 0.810674 2.533457 91 V 0.828476 2.500821 92 V 0.842038 2.285556 93 V 0.854433 2.766094 94 V 0.864512 2.706370 95 V 0.880610 2.597162 96 V 0.884458 2.490017 97 V 0.885201 2.709970 98 V 0.887091 2.868255 99 V 0.898058 2.577314 100 V 0.913814 2.700641 101 V 0.937171 2.656057 102 V 0.940290 2.589328 103 V 0.951221 2.714881 104 V 1.007942 2.256270 105 V 1.014401 2.335738 106 V 1.022976 2.836232 107 V 1.027210 2.465511 108 V 1.092061 3.076150 109 V 1.099188 2.654817 110 V 1.114150 2.822901 111 V 1.149196 2.615993 112 V 1.151823 2.999906 113 V 1.189413 2.470835 114 V 1.204056 2.548057 115 V 1.251291 2.394814 116 V 1.264417 2.522658 117 V 1.367265 2.620236 118 V 1.370424 2.851715 119 V 1.398330 2.557532 120 V 1.427132 2.655644 121 V 1.432157 2.569743 122 V 1.438581 2.643495 123 V 1.475732 2.604505 124 V 1.492051 2.727402 125 V 1.526430 2.731790 126 V 1.585294 2.729154 127 V 1.639977 2.848195 128 V 1.661067 2.867769 129 V 1.720428 2.847802 130 V 1.723418 2.955921 131 V 1.758450 2.890026 132 V 1.770892 3.084062 133 V 1.794196 3.089677 134 V 1.860004 3.080329 135 V 1.877763 3.223123 136 V 1.885333 3.369043 137 V 1.908418 3.243822 138 V 1.935590 3.247674 139 V 1.958248 3.419687 140 V 1.976508 3.549556 141 V 1.978366 3.700040 142 V 1.981029 3.550765 143 V 2.000550 3.502657 144 V 2.019375 3.666129 145 V 2.041551 3.521442 146 V 2.088881 3.490906 147 V 2.120240 3.689717 148 V 2.140796 3.517690 149 V 2.160273 3.640918 150 V 2.230075 3.505876 151 V 2.254873 3.549577 152 V 2.262047 3.557660 153 V 2.279828 3.600122 154 V 2.291953 3.680067 155 V 2.309557 3.817527 156 V 2.318535 3.601927 157 V 2.371178 3.779118 158 V 2.401507 3.844959 159 V 2.434367 3.875161 160 V 2.448093 3.771403 161 V 2.451441 3.854185 162 V 2.484073 3.927507 163 V 2.522292 3.909435 164 V 2.545396 4.007148 165 V 2.598894 4.362567 166 V 2.627397 4.427832 167 V 2.645172 4.262158 168 V 2.675697 4.223218 169 V 2.692957 4.304575 170 V 2.694420 4.368994 171 V 2.736156 4.291629 172 V 2.765953 4.303115 173 V 2.803868 4.577571 174 V 2.866858 4.485899 175 V 2.879923 4.651859 176 V 2.944564 4.768111 177 V 3.105787 4.916608 178 V 3.131183 4.838722 179 V 4.006254 10.862567 180 V 4.105733 10.794544 181 V 4.127668 10.147715 182 V 4.252014 10.394828 183 V 4.268097 10.250013 184 V 4.362046 10.479280 185 V 4.370187 10.258826 186 V 4.448554 10.340471 187 V 4.489354 10.367766 188 V 4.649641 10.705339 189 V 4.874498 11.552493 Total kinetic energy from orbitals= 4.958566839525D+02 1|1| IMPERIAL COLLEGE-CHWS-149|FTS|RB3LYP|6-31G(d)|C9H12O2|CH3114|08-M ar-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Exo_TS_B3LYP||0,1|C,2.1 185170301,-0.7037063233,-0.6571028671|C,2.1181482463,0.7040490085,-0.6 57260317|C,1.1753573767,1.3643657486,0.1160460068|C,1.1768176304,-1.36 46832346,0.1167058576|H,2.6841722346,-1.244133837,-1.4136625255|H,2.68 35004545,1.2446442419,-1.4139065032|H,1.0729831526,2.4445451649,0.0221 551563|H,1.0745947291,-2.4448384901,0.0224746929|C,0.7294987938,-0.779 2623199,1.440567917|H,-0.2535415229,-1.1837371249,1.7056868301|H,1.418 5478824,-1.1420172233,2.2159370809|C,0.7294571275,0.7789150162,1.44049 60072|H,1.4194247477,1.1417997742,2.214959213|H,-0.2533012683,1.183318 458,1.7066543286|C,-2.4317664082,0.0002000499,0.3347926263|C,-0.739599 3255,0.6947930706,-0.9979821313|C,-0.7401930239,-0.6944232841,-0.99835 73534|H,-3.5084354944,0.0002169635,0.1193830892|H,-0.460324384,1.34458 06915,-1.81060493|H,-0.4596623783,-1.3446309744,-1.8101334562|H,-2.264 7202757,0.0000082159,1.4206771924|O,-1.8231148242,1.1481023642,-0.2489 641359|O,-1.8232455005,-1.1477699562,-0.2491727786||Version=EM64W-G09R evD.01|State=1-A|HF=-500.4886689|RMSD=3.530e-009|RMSF=1.418e-005|Dipol e=-0.1113243,-0.0004489,-0.102438|Quadrupole=-1.0465239,-1.3276454,2.3 741694,0.0005534,-2.0466885,0.0005655|PG=C01 [X(C9H12O2)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 21 minutes 6.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 13:43:38 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exio\Exo_TS_B3LYP.chk" ------------ Exo_TS_B3LYP ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1185170301,-0.7037063233,-0.6571028671 C,0,2.1181482463,0.7040490085,-0.657260317 C,0,1.1753573767,1.3643657486,0.1160460068 C,0,1.1768176304,-1.3646832346,0.1167058576 H,0,2.6841722346,-1.244133837,-1.4136625255 H,0,2.6835004545,1.2446442419,-1.4139065032 H,0,1.0729831526,2.4445451649,0.0221551563 H,0,1.0745947291,-2.4448384901,0.0224746929 C,0,0.7294987938,-0.7792623199,1.440567917 H,0,-0.2535415229,-1.1837371249,1.7056868301 H,0,1.4185478824,-1.1420172233,2.2159370809 C,0,0.7294571275,0.7789150162,1.4404960072 H,0,1.4194247477,1.1417997742,2.214959213 H,0,-0.2533012683,1.183318458,1.7066543286 C,0,-2.4317664082,0.0002000499,0.3347926263 C,0,-0.7395993255,0.6947930706,-0.9979821313 C,0,-0.7401930239,-0.6944232841,-0.9983573534 H,0,-3.5084354944,0.0002169635,0.1193830892 H,0,-0.460324384,1.3445806915,-1.81060493 H,0,-0.4596623783,-1.3446309744,-1.8101334562 H,0,-2.2647202757,0.0000082159,1.4206771924 O,0,-1.8231148242,1.1481023642,-0.2489641359 O,0,-1.8232455005,-1.1477699562,-0.2491727786 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3865 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3867 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5152 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3144 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.3168 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0956 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,21) 2.351 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.3511 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.098 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4245 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.393 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0772 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3928 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4634 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7776 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.2816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4441 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7805 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.2902 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.2177 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.236 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 98.9953 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.5267 calculate D2E/DX2 analytically ! ! A11 A(7,3,16) 99.6523 calculate D2E/DX2 analytically ! ! A12 A(12,3,16) 93.754 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.2271 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.2638 calculate D2E/DX2 analytically ! ! A15 A(1,4,17) 98.9433 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.5393 calculate D2E/DX2 analytically ! ! A17 A(8,4,17) 99.6499 calculate D2E/DX2 analytically ! ! A18 A(9,4,17) 93.6963 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.4948 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.6894 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.7287 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6651 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6651 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2783 calculate D2E/DX2 analytically ! ! A25 A(9,10,21) 123.5291 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.7322 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 107.679 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 109.4954 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.2799 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 111.6632 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6716 calculate D2E/DX2 analytically ! ! A32 A(12,14,21) 123.5117 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0593 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.7908 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.7839 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.8911 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.8824 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3918 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 106.8454 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.5155 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 106.8945 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.0901 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9793 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 114.2644 calculate D2E/DX2 analytically ! ! A45 A(4,17,16) 106.7874 calculate D2E/DX2 analytically ! ! A46 A(4,17,20) 88.4294 calculate D2E/DX2 analytically ! ! A47 A(4,17,23) 106.8805 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1338 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 109.0072 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 114.2923 calculate D2E/DX2 analytically ! ! A51 A(10,21,14) 60.4501 calculate D2E/DX2 analytically ! ! A52 A(10,21,15) 104.4759 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 104.4899 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 106.8866 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 106.8814 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0351 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -166.1781 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 166.1427 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 171.6528 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -34.3922 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,17) 65.2437 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.5469 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 159.5019 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,17) -100.8623 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -171.6978 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 34.4731 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.2561 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -5.6277 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -159.4568 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,16) 100.814 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -32.6718 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 87.9439 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -157.6252 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 172.5787 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -66.8057 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 47.6253 calculate D2E/DX2 analytically ! ! D23 D(16,3,12,9) 70.0141 calculate D2E/DX2 analytically ! ! D24 D(16,3,12,13) -169.3703 calculate D2E/DX2 analytically ! ! D25 D(16,3,12,14) -54.9393 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 56.5291 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -71.9678 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) 173.0866 calculate D2E/DX2 analytically ! ! D29 D(7,3,16,17) 178.4149 calculate D2E/DX2 analytically ! ! D30 D(7,3,16,19) 49.918 calculate D2E/DX2 analytically ! ! D31 D(7,3,16,22) -65.0276 calculate D2E/DX2 analytically ! ! D32 D(12,3,16,17) -64.8914 calculate D2E/DX2 analytically ! ! D33 D(12,3,16,19) 166.6116 calculate D2E/DX2 analytically ! ! D34 D(12,3,16,22) 51.666 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 157.5116 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -88.0598 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 32.5588 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -47.6184 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 66.8102 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -172.5712 calculate D2E/DX2 analytically ! ! D41 D(17,4,9,10) 54.9166 calculate D2E/DX2 analytically ! ! D42 D(17,4,9,11) 169.3452 calculate D2E/DX2 analytically ! ! D43 D(17,4,9,12) -70.0362 calculate D2E/DX2 analytically ! ! D44 D(1,4,17,16) -56.5174 calculate D2E/DX2 analytically ! ! D45 D(1,4,17,20) 71.9827 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,23) -173.0718 calculate D2E/DX2 analytically ! ! D47 D(8,4,17,16) -178.3969 calculate D2E/DX2 analytically ! ! D48 D(8,4,17,20) -49.8969 calculate D2E/DX2 analytically ! ! D49 D(8,4,17,23) 65.0487 calculate D2E/DX2 analytically ! ! D50 D(9,4,17,16) 64.9097 calculate D2E/DX2 analytically ! ! D51 D(9,4,17,20) -166.5902 calculate D2E/DX2 analytically ! ! D52 D(9,4,17,23) -51.6447 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,21) -101.5143 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) 142.761 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,21) 24.0523 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) 0.0609 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -119.6338 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 123.8235 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -123.6997 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.6056 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.063 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 119.7655 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0707 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.4719 calculate D2E/DX2 analytically ! ! D65 D(9,10,21,14) -26.0313 calculate D2E/DX2 analytically ! ! D66 D(9,10,21,15) 72.6355 calculate D2E/DX2 analytically ! ! D67 D(3,12,14,21) 101.4228 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,21) -24.1476 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,21) -142.861 calculate D2E/DX2 analytically ! ! D70 D(12,14,21,10) 26.0734 calculate D2E/DX2 analytically ! ! D71 D(12,14,21,15) -72.5698 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,10) 148.6674 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.6789 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,10) -90.3059 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) -27.6522 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,10) 27.6549 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) 90.3086 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -128.3681 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 110.4439 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) -9.0496 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 128.3507 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -110.4713 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) 9.0277 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,4) -0.0029 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) -101.1031 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,23) 115.1295 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,4) 101.2405 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.1402 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) -143.6272 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,4) -115.1681 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) 143.7316 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) -0.0358 calculate D2E/DX2 analytically ! ! D93 D(3,16,22,15) -109.4596 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) 5.6739 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) 154.386 calculate D2E/DX2 analytically ! ! D96 D(4,17,23,15) 109.4555 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) -5.6167 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) -154.4863 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118517 -0.703706 -0.657103 2 6 0 2.118148 0.704049 -0.657260 3 6 0 1.175357 1.364366 0.116046 4 6 0 1.176818 -1.364683 0.116706 5 1 0 2.684172 -1.244134 -1.413663 6 1 0 2.683500 1.244644 -1.413907 7 1 0 1.072983 2.444545 0.022155 8 1 0 1.074595 -2.444838 0.022475 9 6 0 0.729499 -0.779262 1.440568 10 1 0 -0.253542 -1.183737 1.705687 11 1 0 1.418548 -1.142017 2.215937 12 6 0 0.729457 0.778915 1.440496 13 1 0 1.419425 1.141800 2.214959 14 1 0 -0.253301 1.183318 1.706654 15 6 0 -2.431766 0.000200 0.334793 16 6 0 -0.739599 0.694793 -0.997982 17 6 0 -0.740193 -0.694423 -0.998357 18 1 0 -3.508435 0.000217 0.119383 19 1 0 -0.460324 1.344581 -1.810605 20 1 0 -0.459662 -1.344631 -1.810133 21 1 0 -2.264720 0.000008 1.420677 22 8 0 -1.823115 1.148102 -0.248964 23 8 0 -1.823246 -1.147770 -0.249173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400881 1.386678 0.000000 4 C 1.386531 2.400996 2.729049 0.000000 5 H 1.088306 2.165166 3.379467 2.151436 0.000000 6 H 2.165185 1.088292 2.151647 3.379565 2.488778 7 H 3.386151 2.140865 1.089075 3.811816 4.273623 8 H 2.140827 3.386227 3.811685 1.089066 2.468789 9 C 2.517003 2.920521 2.558963 1.515065 3.490485 10 H 3.382287 3.843458 3.325889 2.145584 4.285341 11 H 2.989387 3.486067 3.278817 2.124802 3.845286 12 C 2.920201 2.516873 1.515172 2.558821 4.007475 13 H 3.484733 2.988224 2.124745 3.277801 4.523180 14 H 3.843661 3.382538 2.145665 3.326483 4.925206 15 C 4.710034 4.709702 3.862660 3.864240 5.547819 16 C 3.200129 2.878002 2.314400 3.025992 3.956569 17 C 2.879021 3.200342 3.024870 2.316796 3.492984 18 H 5.723725 5.723373 4.878404 4.880016 6.499771 19 H 3.489480 2.896378 2.527416 3.706059 4.092293 20 H 2.896079 3.488741 3.704338 2.528078 3.170329 21 H 4.901546 4.901330 3.923986 3.925163 5.837200 22 O 4.374041 3.987160 3.028339 3.930318 5.234019 23 O 3.987617 4.373826 3.928846 3.030066 4.656408 6 7 8 9 10 6 H 0.000000 7 H 2.468968 0.000000 8 H 4.273646 4.889384 0.000000 9 C 4.007785 3.538758 2.214548 0.000000 10 H 4.924948 4.214069 2.487474 1.095562 0.000000 11 H 4.524602 4.218474 2.574281 1.098898 1.748708 12 C 3.490387 2.214503 3.538713 1.558177 2.211021 13 H 3.844103 2.574016 4.217804 2.183154 2.909690 14 H 4.285611 2.487420 4.214652 2.210977 2.367056 15 C 5.547301 4.284371 4.286062 3.438590 2.832970 16 C 3.491839 2.718045 3.766951 3.205872 3.327905 17 C 3.956557 3.765923 2.720203 2.848780 2.790719 18 H 6.499204 5.193611 5.195368 4.507017 3.809520 19 H 3.170330 2.630582 4.480609 4.061590 4.335834 20 H 4.091554 4.479301 2.631132 3.507250 3.525530 21 H 5.836855 4.367137 4.368440 3.094027 2.351026 22 O 4.655748 3.184596 4.623811 3.617332 3.423696 23 O 5.233642 4.622390 3.186480 3.083427 2.507337 11 12 13 14 15 11 H 0.000000 12 C 2.183148 0.000000 13 H 2.283817 1.098878 0.000000 14 H 2.908889 1.095535 1.748745 0.000000 15 C 4.434894 3.438359 4.435082 2.833282 0.000000 16 C 4.284944 2.848048 3.896690 2.791093 2.263223 17 C 3.897716 3.206026 4.284982 3.328673 2.263009 18 H 5.474980 4.506822 5.475259 3.809863 1.098006 19 H 5.091794 3.507879 4.447442 3.527035 3.208843 20 H 4.447243 4.060794 5.090646 4.336002 3.209123 21 H 3.937401 3.093895 3.937956 2.351130 1.098658 22 O 4.672126 3.083212 4.072471 2.507987 1.424398 23 O 4.072594 3.617096 4.672150 3.424027 1.424482 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 3.065517 3.065132 0.000000 19 H 1.077300 2.212602 3.850084 0.000000 20 H 2.212963 1.077241 3.850541 2.689212 0.000000 21 H 2.942555 2.942473 1.800054 3.937627 3.937566 22 O 1.393027 2.264776 2.072107 2.081952 3.241909 23 O 2.264960 1.392768 2.072094 3.241518 2.081997 21 22 23 21 H 0.000000 22 O 2.073846 0.000000 23 O 2.073811 2.295872 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 2.109916 -0.702724 -0.727313 2 6 0 2.109276 0.705031 -0.726236 3 6 0 1.193054 1.364476 0.079087 4 6 0 1.195051 -1.364573 0.077328 5 1 0 2.649762 -1.242376 -1.503040 6 1 0 2.648612 1.246401 -1.501101 7 1 0 1.087358 2.444713 -0.010350 8 1 0 1.089904 -2.444669 -0.014329 9 6 0 0.792652 -0.780390 1.416069 10 1 0 -0.180782 -1.185307 1.713933 11 1 0 1.507600 -1.143662 2.167375 12 6 0 0.792314 0.777787 1.417351 13 1 0 1.508012 1.140156 2.168351 14 1 0 -0.180957 1.181747 1.716946 15 6 0 -2.404350 -0.000665 0.418521 16 6 0 -0.758359 0.695444 -0.970119 17 6 0 -0.758702 -0.693771 -0.971680 18 1 0 -3.487689 -0.000698 0.239649 19 1 0 -0.506850 1.345993 -1.791158 20 1 0 -0.505664 -1.343218 -1.793043 21 1 0 -2.200674 -0.001756 1.498134 22 8 0 -1.816007 1.147872 -0.184490 23 8 0 -1.815711 -1.147999 -0.186687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100723 1.0127050 0.9486455 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.987163063823 -1.327956039992 -1.374422785598 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 3.987163063823 -1.327956039992 -1.374422785598 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 3.987163063823 -1.327956039992 -1.374422785598 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.987163063823 -1.327956039992 -1.374422785598 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.985953672456 1.332315053741 -1.372387466565 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 3.985953672456 1.332315053741 -1.372387466565 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 3.985953672456 1.332315053741 -1.372387466565 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.985953672456 1.332315053741 -1.372387466565 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.254544888789 2.578485129231 0.149452491953 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 2.254544888789 2.578485129231 0.149452491953 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 2.254544888789 2.578485129231 0.149452491953 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.254544888789 2.578485129231 0.149452491953 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.258319732837 -2.578668488976 0.146128976394 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 2.258319732837 -2.578668488976 0.146128976394 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 2.258319732837 -2.578668488976 0.146128976394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.258319732837 -2.578668488976 0.146128976394 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.007323973755 -2.347751203218 -2.840333857930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.007323973755 -2.347751203218 -2.840333857930 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.005150676747 2.355356035523 -2.836669411450 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.005150676747 2.355356035523 -2.836669411450 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.054809658269 4.619838155209 -0.019559121967 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 2.054809658269 4.619838155209 -0.019559121967 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.059620181910 -4.619754120887 -0.027078599866 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.059620181910 -4.619754120887 -0.027078599866 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.497896127238 -1.474722495470 2.675983113163 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 C9 Shell 26 SP 3 bf 70 - 73 1.497896127238 -1.474722495470 2.675983113163 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 C9 Shell 27 SP 1 bf 74 - 77 1.497896127238 -1.474722495470 2.675983113163 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.497896127238 -1.474722495470 2.675983113163 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.341629020011 -2.239905681110 3.238863698735 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.341629020011 -2.239905681110 3.238863698735 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.848950954908 -2.161207173731 4.095745701634 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.848950954908 -2.161207173731 4.095745701634 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.497256283884 1.469804874232 2.678405814576 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 C12 Shell 34 SP 3 bf 89 - 92 1.497256283884 1.469804874232 2.678405814576 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 C12 Shell 35 SP 1 bf 93 - 96 1.497256283884 1.469804874232 2.678405814576 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.497256283884 1.469804874232 2.678405814576 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.849728802858 2.154581739273 4.097588918593 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.849728802858 2.154581739273 4.097588918593 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.341958900940 2.233177871533 3.244558243122 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.341958900940 2.233177871533 3.244558243122 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.543563334085 -0.001257159167 0.790890271633 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 C15 Shell 42 SP 3 bf 108 - 111 -4.543563334085 -0.001257159167 0.790890271633 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 C15 Shell 43 SP 1 bf 112 - 115 -4.543563334085 -0.001257159167 0.790890271633 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.543563334085 -0.001257159167 0.790890271633 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.433090174245 1.314199624546 -1.833258747318 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 C16 Shell 46 SP 3 bf 123 - 126 -1.433090174245 1.314199624546 -1.833258747318 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 C16 Shell 47 SP 1 bf 127 - 130 -1.433090174245 1.314199624546 -1.833258747318 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.433090174245 1.314199624546 -1.833258747318 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.433739236537 -1.311037423733 -1.836208170291 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 C17 Shell 50 SP 3 bf 138 - 141 -1.433739236537 -1.311037423733 -1.836208170291 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 C17 Shell 51 SP 1 bf 142 - 145 -1.433739236537 -1.311037423733 -1.836208170291 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.433739236537 -1.311037423733 -1.836208170291 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.590776470816 -0.001318746654 0.452871075936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.590776470816 -0.001318746654 0.452871075936 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.957808197361 2.543557327784 -3.384797540774 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.957808197361 2.543557327784 -3.384797540774 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.955567229362 -2.538314723252 -3.388360470943 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.955567229362 -2.538314723252 -3.388360470943 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.158670305118 -0.003317793764 2.831063306229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.158670305118 -0.003317793764 2.831063306229 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431756222305 2.169163953738 -0.348636268794 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 O22 Shell 62 SP 3 bf 161 - 164 -3.431756222305 2.169163953738 -0.348636268794 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 O22 Shell 63 SP 1 bf 165 - 168 -3.431756222305 2.169163953738 -0.348636268794 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431756222305 2.169163953738 -0.348636268794 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431196311420 -2.169403970386 -0.352787847330 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 O23 Shell 66 SP 3 bf 176 - 179 -3.431196311420 -2.169403970386 -0.352787847330 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 O23 Shell 67 SP 1 bf 180 - 183 -3.431196311420 -2.169403970386 -0.352787847330 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431196311420 -2.169403970386 -0.352787847330 0.8000000000D+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 650.5282004088 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\Exio\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668918 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0093 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 electric field. with respect to dipole field. 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= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.70D-13 9.46D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37327 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22884 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54652 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77535 0.79576 0.79877 0.81067 0.82848 Alpha virt. eigenvalues -- 0.84204 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91381 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02298 Alpha virt. eigenvalues -- 1.02721 1.09206 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15182 1.18941 1.20406 1.25129 1.26442 Alpha virt. eigenvalues -- 1.36727 1.37042 1.39833 1.42713 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86000 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01938 2.04155 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16027 2.23007 2.25487 Alpha virt. eigenvalues -- 2.26205 2.27983 2.29195 2.30956 2.31853 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54540 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87992 2.94456 Alpha virt. eigenvalues -- 3.10579 3.13118 4.00625 4.10573 4.12767 Alpha virt. eigenvalues -- 4.25201 4.26810 4.36205 4.37019 4.44855 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00111 0.00037 0.00019 0.00039 0.00111 7 3PX 0.00043 -0.00016 -0.00024 0.00003 -0.00054 8 3PY -0.00010 0.00025 0.00025 -0.00018 0.00035 9 3PZ -0.00024 0.00015 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 11 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S 0.00000 0.00002 -0.00002 -0.00008 -0.00004 17 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 18 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 19 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 20 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 21 3S 0.00042 -0.00109 0.00019 0.00042 -0.00109 22 3PX -0.00018 0.00043 -0.00024 0.00001 0.00054 23 3PY -0.00025 0.00009 -0.00025 0.00017 0.00036 24 3PZ 0.00016 -0.00024 0.00019 -0.00006 -0.00056 25 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 26 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 28 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 29 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 30 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 32 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00085 33 2PX -0.00002 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00002 -0.00010 36 3S -0.00043 0.00106 -0.00080 0.00145 0.00370 37 3PX 0.00010 0.00008 0.00019 -0.00090 -0.00077 38 3PY 0.00024 -0.00043 0.00067 -0.00035 -0.00137 39 3PZ -0.00017 -0.00016 -0.00037 0.00000 -0.00002 40 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00000 -0.00002 0.00004 -0.00019 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 43 4XY -0.00001 -0.00002 -0.00002 0.00007 0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 45 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 46 4 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 47 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 48 2PX -0.00002 -0.00002 -0.00003 0.00010 -0.00008 49 2PY 0.00000 0.00000 0.00006 -0.00009 0.00015 50 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 51 3S 0.00108 -0.00038 -0.00079 0.00152 -0.00367 52 3PX 0.00008 0.00010 0.00019 -0.00091 0.00075 53 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 54 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 55 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 56 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 57 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 58 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 59 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00011 60 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 61 5 H 1S 0.00002 0.00001 0.00003 0.00001 0.00002 62 2S -0.00006 0.00008 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 64 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 65 7 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 66 2S -0.00005 0.00009 -0.00025 -0.00007 0.00000 67 8 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 68 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 69 9 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 70 2S -0.00002 -0.00006 -0.00005 -0.00012 0.00029 71 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 72 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 73 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 74 3S -0.00004 0.00049 0.00051 -0.00022 -0.00029 75 3PX -0.00011 -0.00005 -0.00001 -0.00055 0.00140 76 3PY -0.00019 0.00007 -0.00001 0.00020 -0.00084 77 3PZ 0.00039 -0.00025 -0.00041 -0.00027 0.00056 78 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 79 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 80 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 81 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 82 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 83 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 84 10 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 85 2S -0.00045 -0.00002 0.00011 -0.00027 0.00023 86 11 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 87 2S -0.00011 0.00006 0.00012 0.00050 -0.00082 88 12 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 89 2S -0.00006 -0.00002 -0.00005 -0.00012 -0.00029 90 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 91 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 92 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 93 3S 0.00050 -0.00001 0.00051 -0.00024 0.00028 94 3PX -0.00005 -0.00011 -0.00002 -0.00052 -0.00141 95 3PY -0.00008 0.00018 0.00001 -0.00018 -0.00084 96 3PZ -0.00027 0.00037 -0.00042 -0.00026 -0.00057 97 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 98 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 99 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 100 4XY 0.00000 0.00000 -0.00002 -0.00002 0.00005 101 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 102 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 103 13 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 104 2S 0.00006 -0.00011 0.00012 0.00048 0.00083 105 14 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 106 2S 0.00000 -0.00045 0.00010 -0.00027 -0.00023 107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00024 0.00025 0.04864 -0.00058 -0.00001 109 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 110 2PY -0.00030 0.00029 0.00000 0.00000 -0.00008 111 2PZ -0.00014 -0.00015 -0.00067 -0.00010 0.00000 112 3S -0.00197 -0.00206 -0.01350 0.00274 0.00003 113 3PX -0.00029 -0.00031 -0.00060 0.00136 0.00001 114 3PY 0.00082 -0.00079 0.00000 0.00000 -0.00025 115 3PZ 0.00040 0.00042 -0.00001 -0.00099 -0.00001 116 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 117 4YY 0.00027 0.00028 -0.00875 0.00003 0.00000 118 4ZZ 0.00007 0.00007 -0.00878 0.00002 0.00000 119 4XY -0.00010 0.00009 0.00000 0.00000 0.00002 120 4XZ -0.00007 -0.00007 -0.00006 -0.00025 0.00000 121 4YZ 0.00012 -0.00011 0.00000 0.00000 -0.00003 122 16 C 1S -0.00001 0.00001 -0.00012 0.69469 0.70964 123 2S 0.00005 0.00031 -0.00038 0.03423 0.03596 124 2PX 0.00005 -0.00026 -0.00006 -0.00040 -0.00036 125 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 126 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 127 3S 0.00032 -0.00224 0.00089 -0.00697 -0.01907 128 3PX -0.00042 0.00102 -0.00066 -0.00005 0.00024 129 3PY -0.00004 -0.00064 -0.00057 -0.00052 0.00480 130 3PZ 0.00045 -0.00086 0.00080 -0.00078 -0.00265 131 4XX -0.00004 0.00012 0.00007 -0.00633 -0.00618 132 4YY -0.00011 0.00010 -0.00003 -0.00639 -0.00596 133 4ZZ -0.00004 0.00005 -0.00003 -0.00628 -0.00611 134 4XY -0.00002 -0.00008 0.00004 -0.00009 0.00002 135 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 136 4YZ 0.00003 0.00007 0.00000 -0.00007 -0.00001 137 17 C 1S 0.00001 -0.00001 -0.00012 0.70930 -0.69503 138 2S 0.00030 0.00007 -0.00038 0.03497 -0.03524 139 2PX -0.00026 0.00004 -0.00006 -0.00041 0.00035 140 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 141 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 142 3S -0.00225 0.00022 0.00089 -0.00735 0.01891 143 3PX 0.00104 -0.00037 -0.00066 -0.00005 -0.00024 144 3PY 0.00064 0.00007 0.00057 0.00042 0.00481 145 3PZ -0.00088 0.00041 0.00081 -0.00083 0.00264 146 4XX 0.00012 -0.00003 0.00007 -0.00645 0.00605 147 4YY 0.00010 -0.00011 -0.00003 -0.00651 0.00583 148 4ZZ 0.00006 -0.00003 -0.00003 -0.00641 0.00598 149 4XY 0.00008 0.00002 -0.00004 0.00009 0.00002 150 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 151 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 152 18 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 153 2S 0.00009 0.00010 0.00240 0.00015 0.00000 154 19 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 155 2S 0.00011 0.00004 0.00039 0.00139 0.00072 156 20 H 1S 0.00010 0.00005 0.00006 -0.00026 0.00012 157 2S 0.00003 0.00012 0.00039 0.00140 -0.00069 158 21 H 1S 0.00008 0.00008 -0.00007 -0.00013 0.00000 159 2S 0.00012 0.00012 0.00276 -0.00005 0.00000 160 22 O 1S -0.02195 0.99246 -0.00007 -0.00003 -0.00014 161 2S -0.00050 0.02573 0.00001 0.00009 -0.00035 162 2PX -0.00001 0.00026 0.00009 -0.00008 -0.00006 163 2PY 0.00004 -0.00088 0.00000 -0.00004 0.00003 164 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 165 3S -0.00048 0.01319 0.00114 -0.00003 0.00352 166 3PX -0.00012 0.00035 -0.00053 0.00028 0.00045 167 3PY -0.00009 -0.00038 0.00039 0.00073 -0.00031 168 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00007 169 4XX 0.00021 -0.00822 -0.00010 -0.00015 -0.00039 170 4YY 0.00014 -0.00830 -0.00050 -0.00003 -0.00038 171 4ZZ 0.00020 -0.00822 -0.00002 -0.00008 -0.00034 172 4XY 0.00001 -0.00001 -0.00016 0.00009 0.00017 173 4XZ 0.00002 0.00004 0.00020 0.00031 0.00038 174 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 175 23 O 1S 0.99246 0.02196 -0.00007 -0.00004 0.00014 176 2S 0.02573 0.00063 0.00001 0.00009 0.00035 177 2PX 0.00026 0.00000 0.00009 -0.00008 0.00006 178 2PY 0.00088 0.00000 0.00000 0.00004 0.00004 179 2PZ -0.00010 0.00002 -0.00006 0.00006 -0.00002 180 3S 0.01320 0.00010 0.00114 0.00004 -0.00351 181 3PX 0.00036 -0.00010 -0.00053 0.00028 -0.00045 182 3PY 0.00038 0.00010 -0.00039 -0.00072 -0.00032 183 3PZ -0.00015 0.00000 0.00039 -0.00014 -0.00008 184 4XX -0.00822 -0.00016 -0.00010 -0.00016 0.00038 185 4YY -0.00830 -0.00022 -0.00050 -0.00004 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0.00012 0.00000 -0.00005 0.00001 16 2 C 1S 0.01631 0.00415 -0.00067 -0.00057 0.67583 17 2S 0.00017 0.00012 -0.00022 -0.00022 0.03354 18 2PX 0.00006 0.00011 0.00005 0.00008 -0.00023 19 2PY -0.00016 0.00002 0.00007 -0.00004 0.00015 20 2PZ -0.00019 -0.00007 -0.00010 -0.00007 -0.00002 21 3S 0.01085 -0.00284 0.00052 0.00043 -0.00700 22 3PX -0.00404 0.00109 -0.00034 -0.00051 0.00083 23 3PY -0.00070 0.00093 0.00002 0.00006 -0.00079 24 3PZ 0.00424 -0.00132 0.00032 0.00031 -0.00035 25 4XX -0.00031 -0.00008 -0.00007 -0.00004 -0.00648 26 4YY -0.00037 -0.00002 -0.00002 -0.00003 -0.00654 27 4ZZ -0.00035 -0.00010 -0.00004 -0.00003 -0.00641 28 4XY 0.00015 0.00006 -0.00007 -0.00002 0.00000 29 4XZ 0.00005 0.00001 -0.00005 -0.00004 -0.00010 30 4YZ -0.00012 -0.00003 0.00000 -0.00005 -0.00001 31 3 C 1S 0.96559 0.23112 -0.01377 -0.01393 -0.01187 32 2S 0.04949 0.01087 -0.00082 -0.00073 -0.00080 33 2PX -0.00032 0.00007 0.00001 -0.00004 -0.00018 34 2PY -0.00051 0.00018 0.00005 -0.00002 0.00009 35 2PZ 0.00004 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0.509930 -0.043919 0.553608 0.367122 -0.051736 2 C 0.509930 4.906614 0.553220 -0.043975 -0.051765 0.367140 3 C -0.043919 0.553220 4.999428 -0.022709 0.006078 -0.052129 4 C 0.553608 -0.043975 -0.022709 4.999115 -0.052125 0.006076 5 H 0.367122 -0.051765 0.006078 -0.052125 0.624235 -0.007408 6 H -0.051736 0.367140 -0.052129 0.006076 -0.007408 0.624205 7 H 0.007381 -0.042418 0.361909 0.000138 -0.000145 -0.007993 8 H -0.042415 0.007378 0.000136 0.361918 -0.007996 -0.000145 9 C -0.023535 -0.031227 -0.033017 0.374519 0.005699 -0.000155 10 H 0.003488 0.001075 0.001383 -0.033808 -0.000199 0.000017 11 H -0.005854 0.001684 0.002390 -0.039442 -0.000050 -0.000001 12 C -0.031234 -0.023504 0.374440 -0.033031 -0.000156 0.005697 13 H 0.001692 -0.005874 -0.039431 0.002377 -0.000001 -0.000050 14 H 0.001072 0.003498 -0.033814 0.001393 0.000017 -0.000199 15 C -0.000126 -0.000127 0.000260 0.000262 0.000000 0.000000 16 C -0.022806 -0.017014 0.109799 -0.006314 -0.000073 0.000629 17 C -0.016782 -0.022866 -0.006332 0.109523 0.000633 -0.000075 18 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 19 H 0.002103 -0.004218 -0.018688 0.001042 0.000020 0.000299 20 H -0.004212 0.002111 0.001040 -0.018575 0.000297 0.000020 21 H -0.000061 -0.000062 0.000715 0.000712 0.000000 0.000000 22 O 0.000473 0.000584 -0.010808 -0.000387 0.000001 -0.000014 23 O 0.000576 0.000475 -0.000390 -0.010785 -0.000014 0.000001 7 8 9 10 11 12 1 C 0.007381 -0.042415 -0.023535 0.003488 -0.005854 -0.031234 2 C -0.042418 0.007378 -0.031227 0.001075 0.001684 -0.023504 3 C 0.361909 0.000136 -0.033017 0.001383 0.002390 0.374440 4 C 0.000138 0.361918 0.374519 -0.033808 -0.039442 -0.033031 5 H -0.000145 -0.007996 0.005699 -0.000199 -0.000050 -0.000156 6 H -0.007993 -0.000145 -0.000155 0.000017 -0.000001 0.005697 7 H 0.613637 -0.000004 0.005215 -0.000156 -0.000112 -0.051193 8 H -0.000004 0.613632 -0.051205 -0.000665 -0.000656 0.005215 9 C 0.005215 -0.051205 5.060538 0.352734 0.375834 0.333673 10 H -0.000156 -0.000665 0.352734 0.605961 -0.042584 -0.027667 11 H -0.000112 -0.000656 0.375834 -0.042584 0.602114 -0.034071 12 C -0.051193 0.005215 0.333673 -0.027667 -0.034071 5.060596 13 H -0.000657 -0.000112 -0.034051 0.004407 -0.012448 0.375813 14 H -0.000667 -0.000156 -0.027678 -0.012409 0.004403 0.352764 15 C -0.000038 -0.000038 -0.000447 -0.000292 -0.000014 -0.000443 16 C -0.008923 0.001095 -0.014395 0.000553 0.000341 -0.004168 17 C 0.001104 -0.008884 -0.004073 -0.010527 0.002061 -0.014442 18 H 0.000000 0.000000 0.000065 0.000259 -0.000002 0.000065 19 H -0.000385 -0.000033 0.000285 -0.000050 0.000003 0.000467 20 H -0.000034 -0.000376 0.000456 0.000522 -0.000059 0.000286 21 H 0.000009 0.000009 0.000526 -0.001805 0.000088 0.000519 22 O 0.000524 -0.000011 0.000317 0.000124 -0.000028 -0.004489 23 O -0.000011 0.000523 -0.004502 0.013092 0.000029 0.000324 13 14 15 16 17 18 1 C 0.001692 0.001072 -0.000126 -0.022806 -0.016782 0.000006 2 C -0.005874 0.003498 -0.000127 -0.017014 -0.022866 0.000006 3 C -0.039431 -0.033814 0.000260 0.109799 -0.006332 -0.000074 4 C 0.002377 0.001393 0.000262 -0.006314 0.109523 -0.000074 5 H -0.000001 0.000017 0.000000 -0.000073 0.000633 0.000000 6 H -0.000050 -0.000199 0.000000 0.000629 -0.000075 0.000000 7 H -0.000657 -0.000667 -0.000038 -0.008923 0.001104 0.000000 8 H -0.000112 -0.000156 -0.000038 0.001095 -0.008884 0.000000 9 C -0.034051 -0.027678 -0.000447 -0.014395 -0.004073 0.000065 10 H 0.004407 -0.012409 -0.000292 0.000553 -0.010527 0.000259 11 H -0.012448 0.004403 -0.000014 0.000341 0.002061 -0.000002 12 C 0.375813 0.352764 -0.000443 -0.004168 -0.014442 0.000065 13 H 0.602082 -0.042557 -0.000014 0.002067 0.000341 -0.000002 14 H -0.042557 0.605913 -0.000289 -0.010482 0.000554 0.000258 15 C -0.000014 -0.000289 4.669035 -0.058185 -0.058167 0.366208 16 C 0.002067 -0.010482 -0.058185 4.923850 0.490225 0.003986 17 C 0.000341 0.000554 -0.058167 0.490225 4.923574 0.003977 18 H -0.000002 0.000258 0.366208 0.003986 0.003977 0.618367 19 H -0.000059 0.000522 0.005646 0.381030 -0.042174 0.000082 20 H 0.000003 -0.000050 0.005651 -0.042184 0.381023 0.000081 21 H 0.000088 -0.001797 0.360636 0.004880 0.004893 -0.072758 22 O 0.000029 0.013060 0.255713 0.230573 -0.039168 -0.035489 23 O -0.000028 0.000123 0.255597 -0.039174 0.230711 -0.035478 19 20 21 22 23 1 C 0.002103 -0.004212 -0.000061 0.000473 0.000576 2 C -0.004218 0.002111 -0.000062 0.000584 0.000475 3 C -0.018688 0.001040 0.000715 -0.010808 -0.000390 4 C 0.001042 -0.018575 0.000712 -0.000387 -0.010785 5 H 0.000020 0.000297 0.000000 0.000001 -0.000014 6 H 0.000299 0.000020 0.000000 -0.000014 0.000001 7 H -0.000385 -0.000034 0.000009 0.000524 -0.000011 8 H -0.000033 -0.000376 0.000009 -0.000011 0.000523 9 C 0.000285 0.000456 0.000526 0.000317 -0.004502 10 H -0.000050 0.000522 -0.001805 0.000124 0.013092 11 H 0.000003 -0.000059 0.000088 -0.000028 0.000029 12 C 0.000467 0.000286 0.000519 -0.004489 0.000324 13 H -0.000059 0.000003 0.000088 0.000029 -0.000028 14 H 0.000522 -0.000050 -0.001797 0.013060 0.000123 15 C 0.005646 0.005651 0.360636 0.255713 0.255597 16 C 0.381030 -0.042184 0.004880 0.230573 -0.039174 17 C -0.042174 0.381023 0.004893 -0.039168 0.230711 18 H 0.000082 0.000081 -0.072758 -0.035489 -0.035478 19 H 0.540797 -0.000191 -0.000394 -0.036741 0.002500 20 H -0.000191 0.540619 -0.000393 0.002501 -0.036727 21 H -0.000394 -0.000393 0.665463 -0.050924 -0.050920 22 O -0.036741 0.002501 -0.050924 8.190684 -0.042481 23 O 0.002500 -0.036727 -0.050920 -0.042481 8.190455 Mulliken charges: 1 1 C -0.110648 2 C -0.110665 3 C -0.149488 4 C -0.149457 5 H 0.115831 6 H 0.115820 7 H 0.122818 8 H 0.122791 9 C -0.285577 10 H 0.146546 11 H 0.146373 12 C -0.285459 13 H 0.146384 14 H 0.146522 15 C 0.199171 16 C 0.074689 17 C 0.074871 18 H 0.150515 19 H 0.168138 20 H 0.168189 21 H 0.140575 22 O -0.474043 23 O -0.473896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005182 2 C 0.005155 3 C -0.026670 4 C -0.026666 9 C 0.007343 12 C 0.007446 15 C 0.490261 16 C 0.242827 17 C 0.243060 22 O -0.474043 23 O -0.473896 APT charges: 1 1 C -0.098602 2 C -0.099786 3 C 0.123905 4 C 0.123132 5 H 0.001884 6 H 0.001938 7 H -0.027084 8 H -0.027102 9 C 0.068939 10 H -0.021286 11 H -0.041906 12 C 0.068950 13 H -0.041883 14 H -0.021303 15 C 0.788511 16 C 0.345385 17 C 0.346115 18 H -0.078415 19 H 0.008082 20 H 0.008221 21 H -0.070700 22 O -0.678147 23 O -0.678848 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.096718 2 C -0.097848 3 C 0.096820 4 C 0.096030 9 C 0.005746 12 C 0.005764 15 C 0.639395 16 C 0.353468 17 C 0.354336 22 O -0.678147 23 O -0.678848 Electronic spatial extent (au): = 1462.9177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2916 Y= -0.0010 Z= -0.2507 Tot= 0.3845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0604 YY= -66.2577 ZZ= -61.0978 XY= 0.0031 XZ= -2.5910 YZ= -0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5885 YY= -1.7857 ZZ= 3.3742 XY= 0.0031 XZ= -2.5910 YZ= -0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3387 YYY= 0.0096 ZZZ= -4.5873 XYY= 4.5856 XXY= -0.0150 XXZ= 2.3228 XZZ= -4.2934 YZZ= -0.0053 YYZ= -4.6296 XYZ= 0.0107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4054 YYYY= -454.0228 ZZZZ= -400.8075 XXXY= 0.0356 XXXZ= -25.2332 YYYX= -0.0023 YYYZ= -0.0031 ZZZX= 1.4148 ZZZY= 0.0219 XXYY= -270.3180 XXZZ= -230.4649 YYZZ= -137.0174 XXYZ= -0.0220 YYXZ= -2.4747 ZZXY= -0.0058 N-N= 6.505282004088D+02 E-N=-2.466025018170D+03 KE= 4.958566823620D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176877 29.026248 2 O -19.176787 29.026255 3 O -10.292299 15.888379 4 O -10.238598 15.880971 5 O -10.238016 15.892083 6 O -10.186446 15.888514 7 O -10.186399 15.886001 8 O -10.180367 15.882765 9 O -10.180191 15.889177 10 O -10.169362 15.876100 11 O -10.168858 15.885777 12 O -1.107165 2.296515 13 O -1.013194 2.785725 14 O -0.829083 1.400526 15 O -0.765909 1.721695 16 O -0.733692 1.473747 17 O -0.728675 1.513930 18 O -0.643759 1.895223 19 O -0.614529 1.756578 20 O -0.603985 1.457170 21 O -0.584674 1.408520 22 O -0.532371 1.336109 23 O -0.511526 1.178855 24 O -0.494177 0.996013 25 O -0.470195 1.352499 26 O -0.446716 1.573897 27 O -0.443552 1.142241 28 O -0.441059 1.574451 29 O -0.405578 1.357449 30 O -0.397902 1.212971 31 O -0.389632 1.719255 32 O -0.384145 1.292240 33 O -0.373273 1.574681 34 O -0.355256 2.367345 35 O -0.348811 1.413599 36 O -0.328582 1.796773 37 O -0.319425 1.469959 38 O -0.317077 1.391317 39 O -0.286256 1.368495 40 O -0.198002 1.279593 41 O -0.185595 1.798701 42 V -0.006984 1.479559 43 V 0.010187 1.673674 44 V 0.083775 0.939926 45 V 0.112320 0.984348 46 V 0.119129 1.770364 47 V 0.122482 1.842167 48 V 0.123163 1.000672 49 V 0.135171 1.073494 50 V 0.144248 1.535399 51 V 0.145258 1.041254 52 V 0.163937 1.653291 53 V 0.171447 1.388507 54 V 0.177646 1.367700 55 V 0.192701 1.270982 56 V 0.197763 2.353130 57 V 0.203003 1.219664 58 V 0.228838 1.314997 59 V 0.236118 1.143490 60 V 0.242706 1.412147 61 V 0.249121 1.439820 62 V 0.304393 1.683464 63 V 0.313626 1.479591 64 V 0.326620 1.752136 65 V 0.370134 2.525755 66 V 0.432160 1.929598 67 V 0.473976 1.814285 68 V 0.477967 1.842626 69 V 0.491398 1.615923 70 V 0.508287 2.036139 71 V 0.523166 2.095768 72 V 0.546524 2.522253 73 V 0.547876 1.756304 74 V 0.548671 2.108286 75 V 0.568900 2.371413 76 V 0.579350 2.171816 77 V 0.607436 2.323765 78 V 0.613358 1.950970 79 V 0.618232 1.942519 80 V 0.636312 2.358943 81 V 0.663094 2.521649 82 V 0.678634 2.531989 83 V 0.712837 2.399558 84 V 0.722933 2.418555 85 V 0.740946 2.512554 86 V 0.751907 2.579650 87 V 0.775355 2.174096 88 V 0.795759 2.393659 89 V 0.798768 2.614784 90 V 0.810674 2.533458 91 V 0.828476 2.500821 92 V 0.842038 2.285556 93 V 0.854433 2.766094 94 V 0.864512 2.706370 95 V 0.880610 2.597162 96 V 0.884458 2.490016 97 V 0.885201 2.709970 98 V 0.887091 2.868255 99 V 0.898058 2.577314 100 V 0.913814 2.700641 101 V 0.937171 2.656057 102 V 0.940290 2.589328 103 V 0.951221 2.714881 104 V 1.007942 2.256270 105 V 1.014401 2.335738 106 V 1.022976 2.836232 107 V 1.027210 2.465511 108 V 1.092061 3.076150 109 V 1.099188 2.654817 110 V 1.114150 2.822902 111 V 1.149196 2.615993 112 V 1.151823 2.999906 113 V 1.189413 2.470835 114 V 1.204056 2.548057 115 V 1.251291 2.394814 116 V 1.264417 2.522658 117 V 1.367266 2.620236 118 V 1.370424 2.851715 119 V 1.398330 2.557532 120 V 1.427132 2.655644 121 V 1.432157 2.569743 122 V 1.438581 2.643495 123 V 1.475732 2.604505 124 V 1.492051 2.727402 125 V 1.526430 2.731790 126 V 1.585294 2.729154 127 V 1.639977 2.848195 128 V 1.661067 2.867769 129 V 1.720428 2.847802 130 V 1.723418 2.955921 131 V 1.758450 2.890026 132 V 1.770892 3.084062 133 V 1.794196 3.089677 134 V 1.860004 3.080329 135 V 1.877763 3.223123 136 V 1.885333 3.369043 137 V 1.908418 3.243822 138 V 1.935590 3.247674 139 V 1.958248 3.419687 140 V 1.976508 3.549556 141 V 1.978366 3.700034 142 V 1.981029 3.550771 143 V 2.000550 3.502657 144 V 2.019375 3.666129 145 V 2.041552 3.521442 146 V 2.088881 3.490906 147 V 2.120240 3.689717 148 V 2.140796 3.517690 149 V 2.160274 3.640918 150 V 2.230075 3.505876 151 V 2.254873 3.549577 152 V 2.262047 3.557660 153 V 2.279828 3.600122 154 V 2.291953 3.680067 155 V 2.309557 3.817527 156 V 2.318535 3.601927 157 V 2.371178 3.779118 158 V 2.401507 3.844959 159 V 2.434367 3.875161 160 V 2.448093 3.771403 161 V 2.451441 3.854185 162 V 2.484073 3.927507 163 V 2.522292 3.909436 164 V 2.545397 4.007148 165 V 2.598894 4.362567 166 V 2.627397 4.427832 167 V 2.645172 4.262158 168 V 2.675697 4.223218 169 V 2.692957 4.304575 170 V 2.694420 4.368994 171 V 2.736156 4.291629 172 V 2.765953 4.303115 173 V 2.803868 4.577571 174 V 2.866858 4.485899 175 V 2.879923 4.651859 176 V 2.944564 4.768111 177 V 3.105787 4.916608 178 V 3.131183 4.838722 179 V 4.006254 10.862567 180 V 4.105733 10.794544 181 V 4.127668 10.147715 182 V 4.252014 10.394828 183 V 4.268097 10.250013 184 V 4.362046 10.479280 185 V 4.370187 10.258826 186 V 4.448554 10.340471 187 V 4.489354 10.367766 188 V 4.649641 10.705339 189 V 4.874499 11.552493 Total kinetic energy from orbitals= 4.958566823620D+02 Exact polarizability: 121.191 0.013 96.577 -6.401 -0.005 86.091 Approx polarizability: 204.013 0.063 180.116 -8.215 0.014 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8428 -6.5751 -0.0009 0.0007 0.0009 1.5171 Low frequencies --- 12.4912 98.4827 122.9869 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6408159 5.1134950 9.0359691 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8427 98.4779 122.9832 Red. masses -- 6.9479 4.2689 2.4711 Frc consts -- 1.1449 0.0244 0.0220 IR Inten -- 0.4130 0.0098 10.0867 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 2 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 3 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 4 6 0.33 -0.08 0.14 -0.19 0.06 0.02 -0.01 0.00 0.03 5 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 6 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 7 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.01 0.00 0.03 8 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 9 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 10 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 11 1 -0.11 0.02 0.10 -0.07 0.10 -0.01 0.06 0.01 0.02 12 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 13 1 -0.11 -0.02 0.11 0.07 0.10 0.02 0.05 -0.01 0.02 14 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 15 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 16 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 17 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 19 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 20 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 21 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 22 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 23 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 4 5 6 A A A Frequencies -- 135.1202 172.9834 199.9879 Red. masses -- 4.5128 4.0398 1.8500 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4478 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 2 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 3 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 4 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 5 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 6 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 7 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 8 1 -0.29 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 9 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 10 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 11 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 12 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 13 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 14 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 15 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 16 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 17 6 0.06 -0.07 0.09 0.02 -0.01 0.09 -0.01 0.02 0.00 18 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 19 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 20 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 21 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 22 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 23 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 7 8 9 A A A Frequencies -- 244.2497 278.3638 369.6374 Red. masses -- 6.9586 4.5424 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3916 0.2562 0.6287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.02 0.12 0.04 0.25 0.00 0.08 0.04 0.00 0.12 3 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 4 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 5 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 6 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 7 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 8 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 9 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 10 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 11 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 12 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 13 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 14 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 15 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 16 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 17 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 18 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 19 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 20 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 21 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 22 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 23 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 10 11 12 A A A Frequencies -- 507.8371 539.4771 592.9195 Red. masses -- 4.7171 4.0278 3.8970 Frc consts -- 0.7168 0.6907 0.8072 IR Inten -- 6.5692 0.8393 0.0400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 -0.20 0.21 -0.14 0.00 0.04 0.07 0.16 2 6 0.14 -0.04 0.20 -0.21 -0.14 0.00 -0.03 0.06 -0.17 3 6 -0.11 -0.05 -0.02 -0.02 -0.03 0.14 0.11 0.03 -0.01 4 6 0.11 -0.05 0.02 0.02 -0.03 -0.14 -0.10 0.04 0.01 5 1 -0.31 0.03 -0.37 0.45 -0.05 0.11 0.18 -0.05 0.33 6 1 0.31 0.03 0.37 -0.45 -0.05 -0.11 -0.18 -0.03 -0.34 7 1 0.03 -0.03 -0.06 0.01 -0.05 -0.10 -0.05 0.01 0.02 8 1 -0.03 -0.03 0.06 -0.01 -0.05 0.10 0.05 0.03 -0.01 9 6 0.02 0.11 -0.05 0.03 0.15 -0.16 -0.01 -0.06 0.05 10 1 -0.02 0.10 -0.17 0.08 0.09 -0.12 0.05 -0.08 0.25 11 1 -0.10 0.10 0.06 0.09 0.09 -0.25 0.16 -0.03 -0.11 12 6 -0.02 0.11 0.05 -0.03 0.15 0.16 0.01 -0.07 -0.04 13 1 0.10 0.10 -0.06 -0.09 0.09 0.25 -0.17 -0.03 0.12 14 1 0.02 0.10 0.17 -0.08 0.09 0.12 -0.06 -0.08 -0.25 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 6 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.18 17 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.20 0.00 -0.19 18 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 1 0.13 -0.03 0.12 0.10 0.05 0.11 0.23 0.04 0.22 20 1 -0.13 -0.03 -0.12 -0.10 0.05 -0.11 -0.24 0.04 -0.23 21 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 22 8 -0.06 -0.03 -0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 23 8 0.06 -0.03 0.06 0.01 0.01 0.01 0.05 -0.03 0.06 13 14 15 A A A Frequencies -- 595.6463 707.3982 745.7539 Red. masses -- 5.4290 1.2350 5.6456 Frc consts -- 1.1349 0.3641 1.8499 IR Inten -- 0.8929 31.6099 1.8719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 2 6 -0.14 0.03 0.16 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 3 6 -0.01 0.31 -0.02 0.02 0.05 0.01 -0.01 -0.01 -0.01 4 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 5 1 -0.02 0.21 0.09 0.31 -0.03 0.24 0.27 -0.07 0.22 6 1 -0.04 -0.22 0.06 0.31 0.03 0.25 0.27 0.07 0.22 7 1 -0.05 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 8 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 9 6 0.05 -0.06 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 10 1 0.09 0.04 0.05 0.00 0.02 0.02 0.03 -0.04 0.07 11 1 0.15 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 12 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 13 1 0.13 -0.11 -0.19 -0.01 0.01 0.02 0.05 -0.04 -0.05 14 1 0.09 -0.04 0.03 0.00 -0.02 0.02 0.03 0.04 0.07 15 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 16 6 0.06 -0.02 0.08 0.01 0.02 -0.03 -0.09 0.02 0.09 17 6 0.04 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 18 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 19 1 0.21 0.00 0.15 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 20 1 0.19 0.00 0.13 -0.26 0.06 -0.19 0.14 0.22 -0.04 21 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 22 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 0.01 -0.01 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8987 811.9944 834.9259 Red. masses -- 1.2027 1.8123 1.4813 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7239 0.0035 19.2678 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 2 6 0.03 0.00 0.03 0.10 0.04 0.03 -0.06 -0.01 0.00 3 6 0.02 0.05 0.00 0.02 -0.07 0.01 -0.02 0.02 -0.01 4 6 0.02 -0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 5 1 -0.22 0.09 -0.21 0.15 0.00 0.18 -0.14 0.04 -0.18 6 1 -0.22 -0.09 -0.21 -0.15 0.00 -0.17 0.14 0.05 0.18 7 1 -0.06 0.03 -0.08 -0.47 -0.14 -0.25 0.17 0.05 0.11 8 1 -0.06 -0.03 -0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 9 6 0.03 -0.03 0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 10 1 -0.07 0.09 -0.16 0.00 0.04 0.11 -0.02 0.01 -0.05 11 1 -0.15 -0.12 0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 12 6 0.03 0.03 0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 13 1 -0.15 0.12 0.15 -0.06 0.03 0.11 0.07 0.01 -0.15 14 1 -0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 0.02 0.06 15 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 16 6 0.01 0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 17 6 0.01 -0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 18 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 19 1 -0.36 -0.21 -0.32 0.18 0.05 0.21 0.36 0.21 0.42 20 1 -0.37 0.21 -0.32 -0.17 0.05 -0.21 -0.36 0.21 -0.42 21 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 22 8 -0.01 0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 23 8 -0.01 -0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 840.1714 855.6434 875.8240 Red. masses -- 2.2451 1.4316 3.2609 Frc consts -- 0.9337 0.6175 1.4738 IR Inten -- 0.0201 0.2020 20.3584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.05 0.01 0.01 0.04 -0.04 0.02 -0.03 2 6 -0.05 -0.01 0.05 0.02 -0.01 0.04 0.04 0.02 0.03 3 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 5 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.14 0.01 0.10 6 1 -0.03 0.02 0.09 -0.26 0.01 -0.15 -0.13 0.01 -0.09 7 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 8 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 9 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 10 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 11 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 12 6 0.11 -0.14 -0.10 -0.04 -0.06 -0.08 0.02 0.01 -0.01 13 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 -0.01 0.03 0.00 14 1 -0.08 -0.41 -0.35 0.13 0.17 0.17 0.01 0.03 -0.06 15 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 17 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.17 0.08 18 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 19 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 20 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.34 0.38 -0.19 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 22 23 24 A A A Frequencies -- 924.8059 948.6912 961.8725 Red. masses -- 2.2213 3.1667 1.2953 Frc consts -- 1.1193 1.6792 0.7061 IR Inten -- 0.6118 48.4090 1.6096 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.02 0.04 2 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.05 3 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.00 -0.06 4 6 -0.01 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 5 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.23 0.09 -0.18 6 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.26 -0.10 -0.21 7 1 0.05 -0.11 0.26 0.06 -0.02 0.08 0.50 0.07 0.15 8 1 -0.05 -0.11 -0.25 -0.05 -0.02 -0.08 0.49 -0.07 0.16 9 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 10 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 11 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.01 12 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 13 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.01 0.15 -0.02 14 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.02 0.00 15 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 16 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 17 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 18 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 19 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.13 0.20 0.15 20 1 0.01 -0.10 0.11 0.39 0.19 -0.06 0.12 -0.20 0.15 21 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 22 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 23 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 25 26 27 A A A Frequencies -- 962.4937 1007.0599 1012.0990 Red. masses -- 1.7846 5.4119 1.7601 Frc consts -- 0.9741 3.2338 1.0623 IR Inten -- 12.9497 19.6444 7.3905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 0.00 0.00 0.03 -0.08 0.06 0.05 2 6 0.03 -0.04 0.12 0.00 -0.01 0.03 0.08 0.06 -0.05 3 6 -0.01 0.10 -0.01 -0.02 -0.03 -0.04 -0.05 -0.09 -0.04 4 6 0.01 0.10 0.02 -0.02 0.03 -0.04 0.05 -0.09 0.04 5 1 0.53 -0.14 0.34 -0.09 0.01 -0.04 0.15 -0.02 0.27 6 1 -0.50 -0.13 -0.32 -0.08 -0.01 -0.03 -0.15 -0.03 -0.27 7 1 0.11 0.11 -0.01 0.23 0.01 0.02 0.49 0.00 0.33 8 1 -0.16 0.12 0.00 0.24 0.00 0.03 -0.48 0.00 -0.33 9 6 0.02 -0.04 0.06 0.01 -0.02 0.01 0.02 0.03 -0.08 10 1 -0.02 -0.06 -0.09 -0.02 0.04 0.00 0.04 0.01 -0.05 11 1 -0.06 -0.07 0.12 -0.04 -0.12 0.00 0.01 0.05 -0.06 12 6 -0.02 -0.04 -0.06 0.01 0.02 0.00 -0.02 0.03 0.08 13 1 0.06 -0.08 -0.12 -0.04 0.12 0.00 -0.01 0.05 0.06 14 1 0.02 -0.06 0.09 -0.02 -0.04 0.00 -0.04 0.01 0.05 15 6 0.00 -0.03 0.00 0.27 0.00 -0.27 0.00 -0.02 0.00 16 6 0.01 -0.02 0.01 -0.21 -0.06 0.19 -0.02 -0.02 -0.01 17 6 -0.01 -0.01 -0.01 -0.21 0.06 0.18 0.02 -0.02 0.01 18 1 0.00 -0.06 0.00 0.27 0.00 -0.26 0.00 -0.02 0.00 19 1 0.07 -0.05 0.00 -0.15 -0.24 0.08 0.08 0.01 0.05 20 1 -0.08 -0.03 -0.02 -0.15 0.24 0.08 -0.08 0.01 -0.05 21 1 0.00 -0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.05 -0.16 -0.02 0.01 0.01 0.00 23 8 0.00 0.03 0.00 0.05 0.17 -0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1022.2398 1053.6261 1071.1436 Red. masses -- 2.7682 1.9942 2.0401 Frc consts -- 1.7043 1.3043 1.3791 IR Inten -- 5.1863 5.9499 96.9994 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 -0.01 0.03 0.00 2 6 0.11 0.11 -0.07 0.03 0.02 -0.06 -0.01 -0.03 0.00 3 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 0.03 0.00 0.04 4 6 -0.05 -0.14 -0.02 -0.07 -0.04 -0.05 0.03 0.00 0.04 5 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 0.05 0.08 0.01 6 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 0.05 -0.08 0.01 7 1 -0.15 0.16 0.33 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 8 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 -0.14 0.03 -0.08 9 6 -0.03 0.15 0.06 0.17 0.01 0.01 0.01 -0.01 -0.02 10 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 0.03 -0.10 -0.06 11 1 -0.04 0.17 0.06 -0.25 -0.05 0.38 0.00 0.12 0.05 12 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 0.01 0.01 -0.02 13 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 -0.12 0.05 14 1 -0.05 -0.32 0.23 0.02 0.13 0.44 0.03 0.10 -0.06 15 6 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 -0.13 16 6 -0.01 0.02 0.00 0.03 0.01 -0.03 0.04 0.11 -0.03 17 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 0.04 -0.11 -0.03 18 1 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 -0.11 19 1 0.01 0.13 0.09 0.06 0.00 -0.03 -0.29 0.50 0.17 20 1 0.01 -0.13 0.08 -0.06 0.00 0.03 -0.29 -0.50 0.16 21 1 0.01 0.00 -0.02 0.00 -0.05 0.00 0.09 0.00 -0.11 22 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.08 0.00 0.06 23 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.07 0.00 0.06 31 32 33 A A A Frequencies -- 1095.3102 1111.4542 1158.1738 Red. masses -- 3.1547 1.7231 1.4830 Frc consts -- 2.2299 1.2541 1.1720 IR Inten -- 0.6405 0.6259 6.9879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.04 0.10 0.03 0.00 0.00 0.00 2 6 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 3 6 0.02 -0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 4 6 -0.02 -0.01 -0.02 0.04 0.01 -0.06 0.00 0.00 0.00 5 1 0.01 0.01 0.02 0.13 0.47 -0.10 0.01 0.02 -0.01 6 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 0.01 -0.02 -0.01 7 1 -0.04 -0.03 -0.02 0.10 -0.03 -0.31 -0.02 0.00 0.02 8 1 0.04 -0.03 0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 9 6 0.04 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 10 1 -0.01 0.04 -0.09 -0.01 0.16 0.12 0.01 -0.03 -0.02 11 1 -0.05 -0.01 0.08 -0.03 0.24 0.12 -0.01 0.03 0.02 12 6 -0.04 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 13 1 0.05 -0.01 -0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 14 1 0.01 0.05 0.09 -0.01 -0.16 0.12 0.01 0.03 -0.02 15 6 0.00 -0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 16 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 17 6 0.13 0.00 -0.21 -0.01 0.01 0.00 -0.02 -0.01 0.01 18 1 0.00 0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 19 1 -0.59 -0.11 -0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 20 1 0.58 -0.12 0.04 0.03 0.03 0.00 -0.02 -0.01 0.01 21 1 0.00 0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 22 8 0.10 0.04 -0.10 0.01 0.00 0.00 -0.02 0.01 -0.05 23 8 -0.10 0.04 0.10 0.01 0.00 0.00 -0.02 -0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5313 1184.7900 1206.2036 Red. masses -- 1.1421 1.1711 1.8406 Frc consts -- 0.9441 0.9685 1.5778 IR Inten -- 45.1048 1.8867 208.3275 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.04 -0.02 0.00 0.01 0.00 2 6 0.02 -0.02 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 3 6 -0.03 0.01 0.02 0.04 -0.03 -0.05 0.01 -0.01 0.00 4 6 -0.01 0.01 0.00 -0.05 -0.04 0.05 0.01 0.01 0.00 5 1 0.14 0.30 -0.12 0.19 0.43 -0.17 0.10 0.23 -0.09 6 1 0.20 -0.44 -0.18 -0.13 0.27 0.11 0.10 -0.23 -0.09 7 1 -0.24 0.03 0.45 0.25 -0.04 -0.37 -0.10 0.00 0.18 8 1 -0.12 -0.01 0.27 -0.33 -0.05 0.52 -0.10 0.00 0.18 9 6 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.02 0.00 0.01 10 1 0.06 -0.27 -0.18 0.02 -0.12 -0.08 -0.02 0.01 0.02 11 1 -0.02 0.04 0.06 0.00 -0.09 -0.03 0.07 -0.27 -0.20 12 6 0.01 0.02 0.00 0.00 -0.01 0.01 -0.02 0.00 0.01 13 1 -0.01 -0.01 0.04 -0.01 -0.11 0.05 0.07 0.27 -0.20 14 1 0.06 0.29 -0.19 0.00 0.00 0.00 -0.02 -0.01 0.02 15 6 -0.04 0.00 0.01 -0.01 0.00 0.00 0.09 0.00 -0.06 16 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 17 6 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.06 0.05 -0.05 18 1 -0.04 0.00 0.06 -0.01 0.02 0.01 0.09 0.00 -0.09 19 1 0.00 0.03 0.05 0.00 0.00 0.00 0.31 -0.31 -0.18 20 1 0.00 -0.03 0.04 0.00 -0.01 0.01 0.31 0.31 -0.18 21 1 0.05 0.00 -0.01 0.01 -0.02 0.00 -0.03 0.00 -0.03 22 8 0.03 0.00 -0.02 0.01 0.00 0.00 -0.10 -0.02 0.08 23 8 0.03 0.00 -0.02 0.01 0.00 0.00 -0.10 0.02 0.08 37 38 39 A A A Frequencies -- 1208.0793 1236.3032 1298.8910 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9052 1.0631 1.0853 IR Inten -- 0.0165 22.2911 3.1951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 7 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 8 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 9 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 10 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 11 1 0.00 0.01 0.00 -0.11 0.41 0.33 -0.04 0.51 0.21 12 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 13 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 14 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 15 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 17 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 18 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 19 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 20 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 21 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 22 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 23 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2766 1318.7094 1371.3542 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2742 1.9947 1.4551 IR Inten -- 0.0002 6.0262 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 0.05 0.02 0.04 -0.02 2 6 0.00 0.00 0.00 -0.05 0.05 0.05 -0.02 0.04 0.02 3 6 0.00 0.00 0.00 0.05 0.02 -0.10 -0.02 0.01 0.03 4 6 0.00 0.00 0.00 0.05 -0.02 -0.10 0.02 0.01 -0.03 5 1 0.01 0.01 0.00 -0.09 -0.14 0.09 -0.11 -0.24 0.09 6 1 -0.01 0.01 0.00 -0.09 0.14 0.09 0.11 -0.24 -0.09 7 1 0.00 0.00 0.00 -0.02 0.02 -0.02 0.17 0.01 -0.28 8 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.17 0.01 0.28 9 6 0.00 0.00 -0.01 -0.01 0.12 0.08 0.02 -0.08 -0.06 10 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 -0.06 0.36 0.27 11 1 -0.01 0.05 0.03 0.07 -0.22 -0.17 -0.08 0.24 0.19 12 6 0.00 0.00 0.01 -0.01 -0.12 0.08 -0.02 -0.08 0.06 13 1 0.01 0.05 -0.03 0.07 0.23 -0.18 0.08 0.24 -0.18 14 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 0.06 0.36 -0.27 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 17 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 18 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 0.03 0.00 19 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 20 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 21 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 22 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4403 1453.8247 1464.5453 Red. masses -- 1.5892 2.5660 1.3329 Frc consts -- 1.8442 3.1954 1.6845 IR Inten -- 2.7750 81.0588 4.2247 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 2 6 -0.01 0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 3 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 4 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 5 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 6 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 7 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 0.01 0.00 -0.01 8 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 9 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 10 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 11 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 12 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 13 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 14 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 -0.02 -0.04 0.00 15 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 17 6 0.00 0.00 0.00 -0.06 -0.21 0.01 -0.04 -0.03 0.03 18 1 0.00 -0.04 0.00 -0.02 -0.01 -0.01 0.00 0.64 0.00 19 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 -0.10 0.13 0.05 20 1 0.01 0.00 0.01 0.38 0.15 -0.17 0.10 0.14 -0.05 21 1 0.00 -0.04 0.00 0.02 -0.01 0.01 0.00 0.70 0.00 22 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 23 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 46 47 48 A A A Frequencies -- 1482.8096 1521.1376 1540.2774 Red. masses -- 1.9115 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8108 IR Inten -- 17.0399 1.3317 6.2131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 2 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 3 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 4 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 5 1 0.20 0.23 -0.18 0.01 0.06 -0.01 -0.03 -0.05 0.02 6 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 7 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 8 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 9 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 10 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 11 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 12 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 13 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 14 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 15 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 16 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 17 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 18 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 19 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 20 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 21 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5832 1583.0556 1601.7070 Red. masses -- 2.9916 1.0961 3.6476 Frc consts -- 4.2872 1.6184 5.5134 IR Inten -- 8.0825 7.1364 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.16 0.12 -0.16 2 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.15 0.12 0.16 3 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 4 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.15 -0.08 0.17 5 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 6 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.44 -0.04 7 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 8 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 9 6 -0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 -0.03 10 1 -0.14 0.07 -0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 11 1 0.28 0.08 -0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 12 6 -0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 13 1 0.28 -0.09 -0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 14 1 -0.14 -0.07 -0.37 0.03 0.04 0.03 0.04 0.01 0.23 15 6 0.01 0.00 -0.01 0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 0.04 -0.09 0.00 0.68 0.00 0.00 0.00 19 1 -0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 20 1 -0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 0.01 21 1 -0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4012 3020.9671 3036.3268 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8095 IR Inten -- 20.5779 106.8920 72.4665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 10 1 0.12 0.04 -0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 11 1 -0.46 0.22 -0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 12 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 13 1 0.46 0.22 0.47 0.02 0.01 0.02 0.45 0.21 0.46 14 1 -0.12 0.04 0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 15 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.52 0.00 0.12 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1613 3069.0877 3087.3664 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1579 6.0494 6.1417 IR Inten -- 86.3524 7.6604 35.9339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 8 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 6 -0.01 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 10 1 0.06 0.02 -0.02 0.63 0.25 -0.18 0.60 0.24 -0.18 11 1 0.00 0.00 0.00 0.07 -0.04 0.09 0.12 -0.07 0.14 12 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 13 1 0.00 0.00 0.00 -0.06 -0.04 -0.08 0.12 0.07 0.14 14 1 0.06 -0.02 -0.02 -0.62 0.24 0.18 0.61 -0.24 -0.18 15 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4876 3159.2491 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9189 5.7987 49.5603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 2 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 5 1 0.25 -0.25 -0.35 -0.15 0.15 0.22 -0.25 0.25 0.36 6 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 7 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.48 -0.04 8 1 0.05 0.50 0.05 -0.07 -0.63 -0.06 0.05 0.49 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 14 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8061 3290.8920 3307.6490 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7691 0.0871 1.5883 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.30 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.05 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 -0.18 -0.44 0.54 0.17 0.42 -0.51 20 1 0.00 0.00 0.00 0.18 -0.42 -0.52 0.18 -0.44 -0.54 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.854931782.099641902.43999 X 0.99987 0.00000 -0.01598 Y -0.00001 1.00000 -0.00024 Z 0.01598 0.00024 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01270 0.94865 1 imaginary frequencies ignored. Zero-point vibrational energy 509184.8 (Joules/Mol) 121.69810 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.69 176.95 194.41 248.88 287.74 (Kelvin) 351.42 400.50 531.83 730.66 776.19 853.08 857.00 1017.79 1072.97 1126.42 1168.28 1201.27 1208.82 1231.08 1260.11 1330.59 1364.95 1383.92 1384.81 1448.93 1456.18 1470.77 1515.93 1541.13 1575.91 1599.13 1666.35 1704.27 1704.65 1735.46 1738.15 1778.76 1868.81 1880.88 1897.33 1973.07 2019.24 2091.73 2107.15 2133.43 2188.57 2216.11 2243.89 2277.66 2304.50 4341.36 4346.49 4368.59 4404.32 4415.73 4442.03 4537.16 4545.45 4563.63 4583.66 4734.85 4758.96 Zero-point correction= 0.193938 (Hartree/Particle) Thermal correction to Energy= 0.203259 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294731 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.085 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.567 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.053 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.133 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431489D-73 -73.365030 -168.929225 Total V=0 0.692133D+16 15.840189 36.473384 Vib (Bot) 0.913566D-87 -87.039260 -200.415303 Vib (Bot) 1 0.208461D+01 0.319024 0.734580 Vib (Bot) 2 0.166051D+01 0.220241 0.507124 Vib (Bot) 3 0.150680D+01 0.178055 0.409987 Vib (Bot) 4 0.116386D+01 0.065900 0.151741 Vib (Bot) 5 0.997042D+00 -0.001287 -0.002963 Vib (Bot) 6 0.801222D+00 -0.096247 -0.221617 Vib (Bot) 7 0.691280D+00 -0.160346 -0.369210 Vib (Bot) 8 0.492656D+00 -0.307456 -0.707944 Vib (Bot) 9 0.321376D+00 -0.492987 -1.135145 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224762 Vib (Bot) 11 0.253670D+00 -0.595730 -1.371720 Vib (Bot) 12 0.251807D+00 -0.598932 -1.379092 Vib (V=0) 0.146541D+03 2.165960 4.987306 Vib (V=0) 1 0.264373D+01 0.422217 0.972191 Vib (V=0) 2 0.223415D+01 0.349113 0.803862 Vib (V=0) 3 0.208759D+01 0.319645 0.736010 Vib (V=0) 4 0.176672D+01 0.247167 0.569122 Vib (V=0) 5 0.161539D+01 0.208277 0.479576 Vib (V=0) 6 0.144443D+01 0.159698 0.367718 Vib (V=0) 7 0.135315D+01 0.131347 0.302437 Vib (V=0) 8 0.120193D+01 0.079880 0.183931 Vib (V=0) 9 0.109438D+01 0.039166 0.090184 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025579 0.058899 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640694D+06 5.806650 13.370307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031953 0.000006466 -0.000006790 2 6 -0.000029169 0.000002691 0.000007197 3 6 0.000033338 -0.000010242 0.000010738 4 6 -0.000041244 -0.000009214 -0.000009502 5 1 0.000000923 0.000001329 0.000001091 6 1 -0.000001689 0.000000740 -0.000001777 7 1 -0.000009332 -0.000001859 -0.000007236 8 1 0.000011336 -0.000002037 0.000005461 9 6 0.000001306 0.000002447 0.000015963 10 1 0.000003143 -0.000000350 -0.000009040 11 1 -0.000001547 0.000001081 -0.000000549 12 6 -0.000000321 0.000003164 -0.000007820 13 1 -0.000000352 0.000000403 0.000001947 14 1 -0.000007599 0.000002032 -0.000002021 15 6 0.000000991 0.000003575 -0.000000830 16 6 -0.000051512 0.000001718 -0.000017780 17 6 0.000058422 -0.000009655 0.000018652 18 1 0.000000096 0.000004071 -0.000000371 19 1 0.000013683 0.000000153 0.000010999 20 1 -0.000013114 -0.000000022 -0.000012269 21 1 0.000004420 -0.000000125 0.000002962 22 8 0.000009678 0.000000311 0.000004327 23 8 -0.000013409 0.000003323 -0.000003352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058422 RMS 0.000014180 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019623 RMS 0.000003827 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03190 0.00086 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15482 0.16307 Eigenvalues --- 0.18372 0.18746 0.23373 0.24268 0.26918 Eigenvalues --- 0.27588 0.29673 0.30157 0.30787 0.32285 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.56597 -0.56477 0.16962 -0.16957 -0.14505 D98 D87 D85 R23 D12 1 0.14488 0.11842 -0.11835 0.11436 0.11061 Angle between quadratic step and forces= 67.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036939 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62016 0.00002 0.00000 0.00013 0.00013 2.62029 R3 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 2.62044 -0.00002 0.00000 -0.00015 -0.00015 2.62030 R5 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R6 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R7 2.86326 -0.00001 0.00000 -0.00010 -0.00010 2.86316 R8 4.37358 0.00000 0.00000 0.00225 0.00225 4.37583 R9 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R10 2.86306 0.00001 0.00000 0.00011 0.00011 2.86316 R11 4.37811 -0.00001 0.00000 -0.00215 -0.00215 4.37596 R12 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R13 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44280 0.00000 0.00000 -0.00163 -0.00163 4.44116 R16 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R17 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R18 4.44299 -0.00001 0.00000 -0.00185 -0.00185 4.44115 R19 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R20 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R21 2.69172 0.00000 0.00000 0.00007 0.00007 2.69179 R22 2.69188 0.00000 0.00000 -0.00008 -0.00009 2.69180 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03580 0.00000 0.00000 -0.00006 -0.00006 2.03575 R25 2.63244 -0.00001 0.00000 -0.00023 -0.00023 2.63221 R26 2.03569 0.00001 0.00000 0.00005 0.00005 2.03574 R27 2.63195 0.00001 0.00000 0.00025 0.00025 2.63220 A1 2.06758 -0.00001 0.00000 -0.00016 -0.00016 2.06741 A2 2.09051 0.00000 0.00000 0.00002 0.00002 2.09053 A3 2.09931 0.00001 0.00000 0.00007 0.00007 2.09938 A4 2.06724 0.00001 0.00000 0.00017 0.00017 2.06741 A5 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09053 A6 2.09946 -0.00001 0.00000 -0.00008 -0.00008 2.09938 A7 2.08074 0.00000 0.00000 0.00007 0.00007 2.08081 A8 2.09851 0.00000 0.00000 0.00026 0.00026 2.09877 A9 1.72779 0.00000 0.00000 -0.00045 -0.00045 1.72735 A10 2.01632 0.00000 0.00000 0.00011 0.00011 2.01644 A11 1.73926 -0.00001 0.00000 -0.00003 -0.00003 1.73923 A12 1.63632 0.00000 0.00000 -0.00051 -0.00051 1.63580 A13 2.08091 0.00000 0.00000 -0.00009 -0.00009 2.08082 A14 2.09900 0.00000 0.00000 -0.00022 -0.00022 2.09878 A15 1.72689 0.00000 0.00000 0.00044 0.00044 1.72733 A16 2.01654 0.00000 0.00000 -0.00010 -0.00010 2.01644 A17 1.73922 0.00000 0.00000 0.00002 0.00002 1.73924 A18 1.63531 0.00000 0.00000 0.00046 0.00046 1.63577 A19 1.91104 0.00000 0.00000 -0.00005 -0.00005 1.91099 A20 1.87954 0.00000 0.00000 -0.00007 -0.00007 1.87947 A21 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A22 1.84420 0.00000 0.00000 0.00007 0.00007 1.84427 A23 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A24 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A25 2.15599 0.00000 0.00000 -0.00031 -0.00031 2.15568 A26 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96752 A27 1.87935 0.00000 0.00000 0.00011 0.00011 1.87947 A28 1.91105 0.00000 0.00000 -0.00006 -0.00006 1.91100 A29 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A30 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A31 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84427 A32 2.15569 0.00000 0.00000 -0.00001 -0.00001 2.15568 A33 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A34 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A35 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A36 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A37 1.91781 0.00000 0.00000 0.00008 0.00008 1.91788 A38 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A39 1.86480 0.00000 0.00000 -0.00050 -0.00050 1.86431 A40 1.54489 0.00000 0.00000 -0.00074 -0.00074 1.54415 A41 1.86566 0.00000 0.00000 -0.00009 -0.00009 1.86557 A42 2.21814 0.00000 0.00000 0.00039 0.00039 2.21853 A43 1.90205 0.00001 0.00000 0.00023 0.00023 1.90228 A44 1.99429 0.00000 0.00000 0.00023 0.00023 1.99452 A45 1.86379 0.00000 0.00000 0.00049 0.00049 1.86428 A46 1.54338 0.00000 0.00000 0.00074 0.00074 1.54413 A47 1.86542 0.00000 0.00000 0.00016 0.00016 1.86558 A48 2.21890 0.00000 0.00000 -0.00036 -0.00037 2.21854 A49 1.90254 -0.00001 0.00000 -0.00025 -0.00025 1.90228 A50 1.99478 0.00000 0.00000 -0.00025 -0.00025 1.99452 A51 1.05505 0.00000 0.00000 0.00048 0.00048 1.05553 A52 1.82345 0.00000 0.00000 0.00053 0.00053 1.82398 A53 1.82369 0.00000 0.00000 0.00030 0.00030 1.82399 A54 1.86552 0.00000 0.00000 -0.00008 -0.00008 1.86544 A55 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 D1 -0.00061 0.00001 0.00000 0.00060 0.00060 -0.00001 D2 -2.90036 0.00000 0.00000 0.00033 0.00033 -2.90003 D3 2.89974 0.00000 0.00000 0.00028 0.00028 2.90002 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 2.99591 0.00000 0.00000 0.00038 0.00038 2.99629 D6 -0.60026 0.00000 0.00000 -0.00065 -0.00065 -0.60091 D7 1.13872 0.00000 0.00000 0.00011 0.00011 1.13882 D8 0.09681 0.00000 0.00000 0.00071 0.00071 0.09752 D9 2.78383 0.00000 0.00000 -0.00032 -0.00032 2.78351 D10 -1.76038 0.00000 0.00000 0.00044 0.00044 -1.75994 D11 -2.99669 0.00000 0.00000 0.00039 0.00039 -2.99630 D12 0.60167 0.00000 0.00000 -0.00073 -0.00073 0.60094 D13 -1.13893 0.00000 0.00000 0.00009 0.00009 -1.13884 D14 -0.09822 0.00000 0.00000 0.00067 0.00067 -0.09755 D15 -2.78305 0.00000 0.00000 -0.00044 -0.00044 -2.78349 D16 1.75954 0.00000 0.00000 0.00038 0.00038 1.75991 D17 -0.57023 0.00000 0.00000 0.00099 0.00099 -0.56924 D18 1.53491 0.00000 0.00000 0.00103 0.00103 1.53594 D19 -2.75108 0.00000 0.00000 0.00101 0.00101 -2.75006 D20 3.01207 0.00000 0.00000 -0.00007 -0.00007 3.01200 D21 -1.16598 0.00000 0.00000 -0.00003 -0.00003 -1.16601 D22 0.83122 0.00000 0.00000 -0.00005 -0.00005 0.83117 D23 1.22198 0.00000 0.00000 0.00021 0.00021 1.22218 D24 -2.95607 0.00000 0.00000 0.00025 0.00025 -2.95582 D25 -0.95887 0.00000 0.00000 0.00023 0.00023 -0.95865 D26 0.98662 0.00000 0.00000 -0.00009 -0.00009 0.98653 D27 -1.25608 0.00000 0.00000 -0.00013 -0.00013 -1.25621 D28 3.02093 0.00000 0.00000 -0.00012 -0.00012 3.02081 D29 3.11393 0.00000 0.00000 -0.00016 -0.00016 3.11377 D30 0.87123 0.00000 0.00000 -0.00020 -0.00020 0.87103 D31 -1.13495 0.00000 0.00000 -0.00019 -0.00019 -1.13513 D32 -1.13257 0.00000 0.00000 -0.00016 -0.00016 -1.13273 D33 2.90792 0.00000 0.00000 -0.00020 -0.00020 2.90772 D34 0.90174 0.00000 0.00000 -0.00019 -0.00019 0.90155 D35 2.74910 0.00000 0.00000 0.00091 0.00091 2.75001 D36 -1.53693 0.00000 0.00000 0.00093 0.00093 -1.53600 D37 0.56826 0.00000 0.00000 0.00092 0.00092 0.56918 D38 -0.83110 0.00000 0.00000 -0.00008 -0.00008 -0.83118 D39 1.16606 0.00000 0.00000 -0.00006 -0.00006 1.16599 D40 -3.01194 0.00000 0.00000 -0.00007 -0.00007 -3.01201 D41 0.95847 0.00000 0.00000 0.00016 0.00016 0.95863 D42 2.95563 0.00000 0.00000 0.00018 0.00018 2.95581 D43 -1.22236 0.00000 0.00000 0.00017 0.00017 -1.22219 D44 -0.98641 0.00000 0.00000 -0.00009 -0.00009 -0.98651 D45 1.25633 0.00000 0.00000 -0.00011 -0.00011 1.25622 D46 -3.02067 0.00000 0.00000 -0.00012 -0.00012 -3.02079 D47 -3.11361 0.00000 0.00000 -0.00014 -0.00014 -3.11375 D48 -0.87086 0.00000 0.00000 -0.00015 -0.00015 -0.87102 D49 1.13531 0.00000 0.00000 -0.00016 -0.00016 1.13515 D50 1.13289 0.00000 0.00000 -0.00014 -0.00014 1.13275 D51 -2.90755 0.00000 0.00000 -0.00016 -0.00016 -2.90770 D52 -0.90137 0.00000 0.00000 -0.00017 -0.00017 -0.90153 D53 -1.77176 0.00000 0.00000 0.00049 0.00049 -1.77127 D54 2.49165 0.00000 0.00000 0.00056 0.00056 2.49221 D55 0.41979 0.00000 0.00000 0.00050 0.00050 0.42029 D56 0.00106 0.00000 0.00000 -0.00103 -0.00103 0.00003 D57 -2.08800 0.00000 0.00000 -0.00114 -0.00114 -2.08915 D58 2.16113 0.00000 0.00000 -0.00110 -0.00110 2.16002 D59 -2.15897 0.00000 0.00000 -0.00099 -0.00099 -2.15996 D60 2.03515 0.00000 0.00000 -0.00110 -0.00110 2.03405 D61 0.00110 0.00000 0.00000 -0.00106 -0.00106 0.00003 D62 2.09030 0.00000 0.00000 -0.00109 -0.00109 2.08922 D63 0.00123 0.00000 0.00000 -0.00120 -0.00120 0.00004 D64 -2.03282 0.00000 0.00000 -0.00116 -0.00116 -2.03398 D65 -0.45433 0.00000 0.00000 -0.00008 -0.00008 -0.45442 D66 1.26773 0.00000 0.00000 0.00006 0.00006 1.26779 D67 1.77016 0.00000 0.00000 0.00105 0.00105 1.77121 D68 -0.42145 0.00000 0.00000 0.00111 0.00111 -0.42034 D69 -2.49340 0.00000 0.00000 0.00113 0.00113 -2.49226 D70 0.45507 0.00000 0.00000 -0.00063 -0.00063 0.45444 D71 -1.26658 0.00000 0.00000 -0.00117 -0.00117 -1.26775 D72 2.59473 0.00000 0.00000 -0.00021 -0.00021 2.59452 D73 -2.59494 0.00000 0.00000 0.00042 0.00042 -2.59452 D74 -1.57614 0.00000 0.00000 -0.00032 -0.00032 -1.57646 D75 -0.48262 0.00000 0.00000 0.00031 0.00031 -0.48232 D76 0.48267 0.00000 0.00000 -0.00035 -0.00035 0.48232 D77 1.57618 0.00000 0.00000 0.00028 0.00028 1.57646 D78 -2.24045 0.00000 0.00000 -0.00047 -0.00047 -2.24092 D79 1.92761 0.00000 0.00000 -0.00041 -0.00041 1.92720 D80 -0.15794 0.00000 0.00000 -0.00045 -0.00045 -0.15839 D81 2.24014 0.00000 0.00000 0.00077 0.00077 2.24092 D82 -1.92809 0.00000 0.00000 0.00089 0.00089 -1.92720 D83 0.15756 0.00000 0.00000 0.00083 0.00083 0.15839 D84 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D85 -1.76458 -0.00001 0.00000 -0.00119 -0.00119 -1.76577 D86 2.00939 0.00000 0.00000 0.00036 0.00036 2.00975 D87 1.76698 -0.00001 0.00000 -0.00118 -0.00118 1.76580 D88 0.00245 -0.00001 0.00000 -0.00241 -0.00241 0.00004 D89 -2.50677 0.00000 0.00000 -0.00086 -0.00086 -2.50763 D90 -2.01006 0.00000 0.00000 0.00030 0.00030 -2.00976 D91 2.50859 0.00000 0.00000 -0.00093 -0.00093 2.50766 D92 -0.00062 0.00001 0.00000 0.00062 0.00062 -0.00001 D93 -1.91043 0.00000 0.00000 0.00042 0.00042 -1.91001 D94 0.09903 -0.00001 0.00000 -0.00010 -0.00010 0.09893 D95 2.69454 0.00000 0.00000 0.00124 0.00124 2.69578 D96 1.91036 0.00000 0.00000 -0.00036 -0.00036 1.91000 D97 -0.09803 -0.00001 0.00000 -0.00089 -0.00089 -0.09892 D98 -2.69629 0.00000 0.00000 0.00049 0.00049 -2.69581 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001639 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-7.719780D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3865 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3867 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5152 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3144 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,17) 2.3168 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0956 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,21) 2.351 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(14,21) 2.3511 -DE/DX = 0.0 ! ! R19 R(15,18) 1.098 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4245 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,22) 1.393 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0772 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4634 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7776 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.2816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4441 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7805 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.2902 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.2177 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.236 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9953 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.5267 -DE/DX = 0.0 ! ! A11 A(7,3,16) 99.6523 -DE/DX = 0.0 ! ! A12 A(12,3,16) 93.754 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.2271 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.2638 -DE/DX = 0.0 ! ! A15 A(1,4,17) 98.9433 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.5393 -DE/DX = 0.0 ! ! A17 A(8,4,17) 99.6499 -DE/DX = 0.0 ! ! A18 A(9,4,17) 93.6963 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.4948 -DE/DX = 0.0 ! ! A20 A(4,9,11) 107.6894 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.7287 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6651 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6651 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2783 -DE/DX = 0.0 ! ! A25 A(9,10,21) 123.5291 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.7322 -DE/DX = 0.0 ! ! A27 A(3,12,13) 107.679 -DE/DX = 0.0 ! ! A28 A(3,12,14) 109.4954 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2799 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6632 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6716 -DE/DX = 0.0 ! ! A32 A(12,14,21) 123.5117 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0593 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.7908 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.7839 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.8911 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.8824 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3918 -DE/DX = 0.0 ! ! A39 A(3,16,17) 106.8454 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.5155 -DE/DX = 0.0 ! ! A41 A(3,16,22) 106.8945 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.0901 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9793 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2644 -DE/DX = 0.0 ! ! A45 A(4,17,16) 106.7874 -DE/DX = 0.0 ! ! A46 A(4,17,20) 88.4294 -DE/DX = 0.0 ! ! A47 A(4,17,23) 106.8805 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1338 -DE/DX = 0.0 ! ! A49 A(16,17,23) 109.0072 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.2923 -DE/DX = 0.0 ! ! A51 A(10,21,14) 60.4501 -DE/DX = 0.0 ! ! A52 A(10,21,15) 104.4759 -DE/DX = 0.0 ! ! A53 A(14,21,15) 104.4899 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.8866 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.8814 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0351 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -166.1781 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 166.1427 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.6528 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -34.3922 -DE/DX = 0.0 ! ! D7 D(2,1,4,17) 65.2437 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.5469 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 159.5019 -DE/DX = 0.0 ! ! D10 D(5,1,4,17) -100.8623 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.6978 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 34.4731 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -65.2561 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.6277 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -159.4568 -DE/DX = 0.0 ! ! D16 D(6,2,3,16) 100.814 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -32.6718 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 87.9439 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -157.6252 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.5787 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.8057 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.6253 -DE/DX = 0.0 ! ! D23 D(16,3,12,9) 70.0141 -DE/DX = 0.0 ! ! D24 D(16,3,12,13) -169.3703 -DE/DX = 0.0 ! ! D25 D(16,3,12,14) -54.9393 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 56.5291 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -71.9678 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) 173.0866 -DE/DX = 0.0 ! ! D29 D(7,3,16,17) 178.4149 -DE/DX = 0.0 ! ! D30 D(7,3,16,19) 49.918 -DE/DX = 0.0 ! ! D31 D(7,3,16,22) -65.0276 -DE/DX = 0.0 ! ! D32 D(12,3,16,17) -64.8914 -DE/DX = 0.0 ! ! D33 D(12,3,16,19) 166.6116 -DE/DX = 0.0 ! ! D34 D(12,3,16,22) 51.666 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 157.5116 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -88.0598 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 32.5588 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.6184 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 66.8102 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.5712 -DE/DX = 0.0 ! ! D41 D(17,4,9,10) 54.9166 -DE/DX = 0.0 ! ! D42 D(17,4,9,11) 169.3452 -DE/DX = 0.0 ! ! D43 D(17,4,9,12) -70.0362 -DE/DX = 0.0 ! ! D44 D(1,4,17,16) -56.5174 -DE/DX = 0.0 ! ! D45 D(1,4,17,20) 71.9827 -DE/DX = 0.0 ! ! D46 D(1,4,17,23) -173.0718 -DE/DX = 0.0 ! ! D47 D(8,4,17,16) -178.3969 -DE/DX = 0.0 ! ! D48 D(8,4,17,20) -49.8969 -DE/DX = 0.0 ! ! D49 D(8,4,17,23) 65.0487 -DE/DX = 0.0 ! ! D50 D(9,4,17,16) 64.9097 -DE/DX = 0.0 ! ! D51 D(9,4,17,20) -166.5902 -DE/DX = 0.0 ! ! D52 D(9,4,17,23) -51.6447 -DE/DX = 0.0 ! ! D53 D(4,9,10,21) -101.5143 -DE/DX = 0.0 ! ! D54 D(11,9,10,21) 142.761 -DE/DX = 0.0 ! ! D55 D(12,9,10,21) 24.0523 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) 0.0609 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -119.6338 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 123.8235 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -123.6997 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.6056 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.063 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 119.7655 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0707 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.4719 -DE/DX = 0.0 ! ! D65 D(9,10,21,14) -26.0313 -DE/DX = 0.0 ! ! D66 D(9,10,21,15) 72.6355 -DE/DX = 0.0 ! ! D67 D(3,12,14,21) 101.4228 -DE/DX = 0.0 ! ! D68 D(9,12,14,21) -24.1476 -DE/DX = 0.0 ! ! D69 D(13,12,14,21) -142.861 -DE/DX = 0.0 ! ! D70 D(12,14,21,10) 26.0734 -DE/DX = 0.0 ! ! D71 D(12,14,21,15) -72.5698 -DE/DX = 0.0 ! ! D72 D(18,15,21,10) 148.6674 -DE/DX = 0.0 ! ! D73 D(18,15,21,14) -148.6789 -DE/DX = 0.0 ! ! D74 D(22,15,21,10) -90.3059 -DE/DX = 0.0 ! ! D75 D(22,15,21,14) -27.6522 -DE/DX = 0.0 ! ! D76 D(23,15,21,10) 27.6549 -DE/DX = 0.0 ! ! D77 D(23,15,21,14) 90.3086 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -128.3681 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 110.4439 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) -9.0496 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 128.3507 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -110.4713 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) 9.0277 -DE/DX = 0.0 ! ! D84 D(3,16,17,4) -0.0029 -DE/DX = 0.0 ! ! D85 D(3,16,17,20) -101.1031 -DE/DX = 0.0 ! ! D86 D(3,16,17,23) 115.1295 -DE/DX = 0.0 ! ! D87 D(19,16,17,4) 101.2405 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.1402 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) -143.6272 -DE/DX = 0.0 ! ! D90 D(22,16,17,4) -115.1681 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) 143.7316 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) -0.0358 -DE/DX = 0.0 ! ! D93 D(3,16,22,15) -109.4596 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) 5.6739 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) 154.386 -DE/DX = 0.0 ! ! D96 D(4,17,23,15) 109.4555 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) -5.6167 -DE/DX = 0.0 ! ! 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WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 12 minutes 26.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 13:56:05 2017.