Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7108. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2018 ****************************************** %chk=H:\computaional year 3\exercise 2\1133 TS 631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.51084 -0.29412 0. C 1.10341 0.36403 -1.24682 H 0.77549 -0.35 -1.97781 C -0.11883 1.76534 1.16301 C -0.11981 0.3574 1.16187 C -0.50839 2.41926 0.00183 H -0.35362 3.49273 -0.09907 H -0.35684 -1.36741 -0.1033 H 0.34176 -0.18897 1.97911 H 0.34321 2.30981 1.98123 O 2.23056 2.2269 -0.5328 O 2.22971 -0.1016 -0.5351 C 1.1035 1.76339 -1.24511 H 0.77686 2.47875 -1.97553 C -1.59942 1.83538 -0.86378 H -1.53648 2.22168 -1.89788 H -2.57266 2.20162 -0.47184 C -1.60078 0.29282 -0.86474 H -1.53875 -0.09234 -1.89932 H -2.57463 -0.07215 -0.47306 C 2.88486 1.0619 0.03811 H 3.93044 1.06185 -0.29431 H 2.71844 1.0608 1.12328 Add virtual bond connecting atoms C2 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C13 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1432 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.51 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0732 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.4113 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.3994 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4079 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.3884 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.086 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.086 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(6,13) 2.1408 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.5101 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4116 calculate D2E/DX2 analytically ! ! R16 R(11,21) 1.453 calculate D2E/DX2 analytically ! ! R17 R(12,21) 1.4531 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0733 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.1057 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.1113 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.5426 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1057 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.1113 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 97.5052 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 98.1019 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 95.2291 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 120.1325 calculate D2E/DX2 analytically ! ! A5 A(5,1,18) 120.0102 calculate D2E/DX2 analytically ! ! A6 A(8,1,18) 115.5154 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 87.8104 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 101.9102 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 107.8436 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 111.5813 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 131.774 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 109.2236 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 118.041 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 120.1497 calculate D2E/DX2 analytically ! ! A15 A(6,4,10) 120.8876 calculate D2E/DX2 analytically ! ! A16 A(1,5,4) 118.0458 calculate D2E/DX2 analytically ! ! A17 A(1,5,9) 120.8897 calculate D2E/DX2 analytically ! ! A18 A(4,5,9) 120.1447 calculate D2E/DX2 analytically ! ! A19 A(4,6,7) 120.116 calculate D2E/DX2 analytically ! ! A20 A(4,6,13) 97.561 calculate D2E/DX2 analytically ! ! A21 A(4,6,15) 119.9996 calculate D2E/DX2 analytically ! ! A22 A(7,6,13) 98.1051 calculate D2E/DX2 analytically ! ! A23 A(7,6,15) 115.5055 calculate D2E/DX2 analytically ! ! A24 A(13,6,15) 95.2587 calculate D2E/DX2 analytically ! ! A25 A(13,11,21) 107.1297 calculate D2E/DX2 analytically ! ! A26 A(2,12,21) 107.1308 calculate D2E/DX2 analytically ! ! A27 A(2,13,6) 107.8798 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 109.2103 calculate D2E/DX2 analytically ! ! A29 A(2,13,14) 131.7332 calculate D2E/DX2 analytically ! ! A30 A(6,13,11) 101.9263 calculate D2E/DX2 analytically ! ! A31 A(6,13,14) 87.8826 calculate D2E/DX2 analytically ! ! A32 A(11,13,14) 111.5648 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 111.0928 calculate D2E/DX2 analytically ! ! A34 A(6,15,17) 107.6458 calculate D2E/DX2 analytically ! ! A35 A(6,15,18) 112.8071 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 105.3413 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 110.4164 calculate D2E/DX2 analytically ! ! A38 A(17,15,18) 109.2092 calculate D2E/DX2 analytically ! ! A39 A(1,18,15) 112.8112 calculate D2E/DX2 analytically ! ! A40 A(1,18,19) 111.0964 calculate D2E/DX2 analytically ! ! A41 A(1,18,20) 107.6398 calculate D2E/DX2 analytically ! ! A42 A(15,18,19) 110.4186 calculate D2E/DX2 analytically ! ! A43 A(15,18,20) 109.2058 calculate D2E/DX2 analytically ! ! A44 A(19,18,20) 105.34 calculate D2E/DX2 analytically ! ! A45 A(11,21,12) 106.4973 calculate D2E/DX2 analytically ! ! A46 A(11,21,22) 108.0668 calculate D2E/DX2 analytically ! ! A47 A(11,21,23) 108.7183 calculate D2E/DX2 analytically ! ! A48 A(12,21,22) 108.0658 calculate D2E/DX2 analytically ! ! A49 A(12,21,23) 108.7095 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 169.2603 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,12) 57.6603 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,13) -57.2627 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 47.2415 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,12) -64.3585 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,13) -179.2815 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -69.4986 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,12) 178.9015 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,13) 63.9784 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 65.0902 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,9) -103.9489 calculate D2E/DX2 analytically ! ! D12 D(8,1,5,4) 169.0258 calculate D2E/DX2 analytically ! ! D13 D(8,1,5,9) -0.0133 calculate D2E/DX2 analytically ! ! D14 D(18,1,5,4) -35.4108 calculate D2E/DX2 analytically ! ! D15 D(18,1,5,9) 155.5501 calculate D2E/DX2 analytically ! ! D16 D(2,1,18,15) -68.0777 calculate D2E/DX2 analytically ! ! D17 D(2,1,18,19) 56.5283 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,20) 171.3767 calculate D2E/DX2 analytically ! ! D19 D(5,1,18,15) 33.7126 calculate D2E/DX2 analytically ! ! D20 D(5,1,18,19) 158.3186 calculate D2E/DX2 analytically ! ! D21 D(5,1,18,20) -86.8331 calculate D2E/DX2 analytically ! ! D22 D(8,1,18,15) -169.6439 calculate D2E/DX2 analytically ! ! D23 D(8,1,18,19) -45.0379 calculate D2E/DX2 analytically ! ! D24 D(8,1,18,20) 69.8105 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,21) -108.4022 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,21) 159.2228 calculate D2E/DX2 analytically ! ! D27 D(13,2,12,21) 5.5015 calculate D2E/DX2 analytically ! ! D28 D(1,2,13,6) 0.0059 calculate D2E/DX2 analytically ! ! D29 D(1,2,13,11) 110.0261 calculate D2E/DX2 analytically ! ! D30 D(1,2,13,14) -103.6294 calculate D2E/DX2 analytically ! ! D31 D(3,2,13,6) 103.523 calculate D2E/DX2 analytically ! ! D32 D(3,2,13,11) -146.4569 calculate D2E/DX2 analytically ! ! D33 D(3,2,13,14) -0.1124 calculate D2E/DX2 analytically ! ! D34 D(12,2,13,6) -109.9843 calculate D2E/DX2 analytically ! ! D35 D(12,2,13,11) 0.0359 calculate D2E/DX2 analytically ! ! D36 D(12,2,13,14) 146.3804 calculate D2E/DX2 analytically ! ! D37 D(6,4,5,1) -0.03 calculate D2E/DX2 analytically ! ! D38 D(6,4,5,9) 169.0938 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,1) -169.142 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,9) -0.0181 calculate D2E/DX2 analytically ! ! D41 D(5,4,6,7) -169.0857 calculate D2E/DX2 analytically ! ! D42 D(5,4,6,13) -65.1156 calculate D2E/DX2 analytically ! ! D43 D(5,4,6,15) 35.4519 calculate D2E/DX2 analytically ! ! D44 D(10,4,6,7) -0.0577 calculate D2E/DX2 analytically ! ! D45 D(10,4,6,13) 103.9124 calculate D2E/DX2 analytically ! ! D46 D(10,4,6,15) -155.5201 calculate D2E/DX2 analytically ! ! D47 D(4,6,13,2) 57.2524 calculate D2E/DX2 analytically ! ! D48 D(4,6,13,11) -57.6769 calculate D2E/DX2 analytically ! ! D49 D(4,6,13,14) -169.276 calculate D2E/DX2 analytically ! ! D50 D(7,6,13,2) 179.2689 calculate D2E/DX2 analytically ! ! D51 D(7,6,13,11) 64.3396 calculate D2E/DX2 analytically ! ! D52 D(7,6,13,14) -47.2595 calculate D2E/DX2 analytically ! ! D53 D(15,6,13,2) -63.9945 calculate D2E/DX2 analytically ! ! D54 D(15,6,13,11) -178.9238 calculate D2E/DX2 analytically ! ! D55 D(15,6,13,14) 69.4771 calculate D2E/DX2 analytically ! ! D56 D(4,6,15,16) -158.3155 calculate D2E/DX2 analytically ! ! D57 D(4,6,15,17) 86.8331 calculate D2E/DX2 analytically ! ! D58 D(4,6,15,18) -33.7183 calculate D2E/DX2 analytically ! ! D59 D(7,6,15,16) 45.139 calculate D2E/DX2 analytically ! ! D60 D(7,6,15,17) -69.7125 calculate D2E/DX2 analytically ! ! D61 D(7,6,15,18) 169.7362 calculate D2E/DX2 analytically ! ! D62 D(13,6,15,16) -56.444 calculate D2E/DX2 analytically ! ! D63 D(13,6,15,17) -171.2954 calculate D2E/DX2 analytically ! ! D64 D(13,6,15,18) 68.1533 calculate D2E/DX2 analytically ! ! D65 D(21,11,13,2) -5.5588 calculate D2E/DX2 analytically ! ! D66 D(21,11,13,6) 108.3883 calculate D2E/DX2 analytically ! ! D67 D(21,11,13,14) -159.1547 calculate D2E/DX2 analytically ! ! D68 D(13,11,21,12) 8.7585 calculate D2E/DX2 analytically ! ! D69 D(13,11,21,22) 124.6589 calculate D2E/DX2 analytically ! ! D70 D(13,11,21,23) -108.2149 calculate D2E/DX2 analytically ! ! D71 D(2,12,21,11) -8.7373 calculate D2E/DX2 analytically ! ! D72 D(2,12,21,22) -124.6384 calculate D2E/DX2 analytically ! ! D73 D(2,12,21,23) 108.2419 calculate D2E/DX2 analytically ! ! D74 D(6,15,18,1) -0.0031 calculate D2E/DX2 analytically ! ! D75 D(6,15,18,19) -124.9788 calculate D2E/DX2 analytically ! ! D76 D(6,15,18,20) 119.6425 calculate D2E/DX2 analytically ! ! D77 D(16,15,18,1) 124.9632 calculate D2E/DX2 analytically ! ! D78 D(16,15,18,19) -0.0126 calculate D2E/DX2 analytically ! ! D79 D(16,15,18,20) -115.3912 calculate D2E/DX2 analytically ! ! D80 D(17,15,18,1) -119.6558 calculate D2E/DX2 analytically ! ! D81 D(17,15,18,19) 115.3684 calculate D2E/DX2 analytically ! ! D82 D(17,15,18,20) -0.0102 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 -0.510836 -0.294118 0.000000 2 6 0 1.103408 0.364033 -1.246822 3 1 0 0.775485 -0.350005 -1.977812 4 6 0 -0.118831 1.765341 1.163014 5 6 0 -0.119813 0.357404 1.161871 6 6 0 -0.508393 2.419258 0.001826 7 1 0 -0.353623 3.492729 -0.099066 8 1 0 -0.356837 -1.367407 -0.103301 9 1 0 0.341758 -0.188969 1.979112 10 1 0 0.343209 2.309812 1.981228 11 8 0 2.230563 2.226902 -0.532802 12 8 0 2.229705 -0.101604 -0.535102 13 6 0 1.103499 1.763389 -1.245114 14 1 0 0.776864 2.478748 -1.975532 15 6 0 -1.599421 1.835378 -0.863781 16 1 0 -1.536485 2.221676 -1.897882 17 1 0 -2.572656 2.201622 -0.471835 18 6 0 -1.600778 0.292818 -0.864740 19 1 0 -1.538749 -0.092342 -1.899316 20 1 0 -2.574627 -0.072146 -0.473058 21 6 0 2.884855 1.061900 0.038107 22 1 0 3.930437 1.061845 -0.294313 23 1 0 2.718440 1.060803 1.123277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.143248 0.000000 3 H 2.359976 1.073187 0.000000 4 C 2.397424 3.043820 3.890922 0.000000 5 C 1.388281 2.701502 3.340598 1.407938 0.000000 6 C 2.713378 2.894991 3.638149 1.388425 2.397486 7 H 3.791403 3.637172 4.423932 2.152172 3.387461 8 H 1.089191 2.537290 2.414757 3.387375 2.152165 9 H 2.157512 3.360442 3.983880 2.167368 1.086027 10 H 3.381584 3.845031 4.789101 1.086004 2.167402 11 O 3.762272 2.291415 3.293289 2.934022 3.448363 12 O 2.798921 1.411350 2.063461 3.447420 2.934389 13 C 2.896502 1.399357 2.260724 2.700588 3.044152 14 H 3.640012 2.260458 2.828754 3.340912 3.891970 15 C 2.542811 3.101106 3.414256 2.510966 2.911514 16 H 3.314081 3.292985 3.459066 3.403978 3.852864 17 H 3.271460 4.182199 4.470885 2.980659 3.476575 18 C 1.510047 2.731974 2.701625 2.911405 2.510892 19 H 2.169037 2.759533 2.329856 3.852923 3.403897 20 H 2.128917 3.783769 3.683034 3.476208 2.980540 21 C 3.656632 2.304694 3.241427 3.283653 3.284386 22 H 4.652973 3.063708 3.844634 4.360651 4.361334 23 H 3.677742 2.951472 3.922016 2.923706 2.924370 6 7 8 9 10 6 C 0.000000 7 H 1.089253 0.000000 8 H 3.791155 4.860139 0.000000 9 H 3.381607 4.284539 2.492628 0.000000 10 H 2.157600 2.492487 4.284538 2.498782 0.000000 11 O 2.797268 2.910062 4.449513 3.964055 3.144730 12 O 3.760348 4.447802 2.911857 3.145353 3.963043 13 C 2.140845 2.535202 3.638434 3.845463 3.359450 14 H 2.359103 2.413977 4.425318 4.790119 3.984036 15 C 1.510144 2.209890 3.518548 3.993519 3.477496 16 H 2.169079 2.500095 4.182536 4.936607 4.311440 17 H 2.129061 2.594228 4.217065 4.496207 3.812019 18 C 2.542831 3.518676 2.209870 3.477508 3.993355 19 H 3.314228 4.183080 2.499675 4.311363 4.936672 20 H 3.271381 4.216760 2.594805 3.812097 4.495666 21 C 3.654842 4.051603 4.053405 3.435042 3.434089 22 H 4.651181 4.929553 4.931376 4.428500 4.427608 23 H 3.676344 4.104383 4.105853 2.818333 2.817415 11 12 13 14 15 11 O 0.000000 12 O 2.328507 0.000000 13 C 1.411562 2.291431 0.000000 14 H 2.063525 3.292993 1.073284 0.000000 15 C 3.864145 4.303735 2.730636 2.701230 0.000000 16 H 4.006759 4.630225 2.757834 2.328884 1.105691 17 H 4.803672 5.326493 3.782079 3.682009 1.111280 18 C 4.304653 3.864820 3.101673 3.415455 1.542561 19 H 4.631843 4.007794 3.294418 3.460979 2.189091 20 H 5.327198 4.804823 4.182567 4.471798 2.177691 21 C 1.453019 1.453111 2.304772 3.241269 4.639009 22 H 2.074562 2.074628 3.063946 3.844364 5.612662 23 H 2.083365 2.083332 2.951430 3.922104 4.815837 16 17 18 19 20 16 H 0.000000 17 H 1.762856 0.000000 18 C 2.189066 2.177718 0.000000 19 H 2.314020 2.892911 1.105687 0.000000 20 H 2.893006 2.273769 1.111303 1.762856 0.000000 21 C 4.964009 5.598521 4.639776 4.965295 5.599401 22 H 5.814110 6.604606 5.613477 5.815512 6.605584 23 H 5.345972 5.642831 4.816395 5.346912 5.643440 21 22 23 21 C 0.000000 22 H 1.097153 0.000000 23 H 1.097857 1.865074 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 -0.991781 -1.356937 0.290068 2 6 0 0.622463 -0.698786 -0.956754 3 1 0 0.294540 -1.412824 -1.687744 4 6 0 -0.599776 0.702522 1.453082 5 6 0 -0.600758 -0.705415 1.451939 6 6 0 -0.989338 1.356439 0.291894 7 1 0 -0.834568 2.429910 0.191002 8 1 0 -0.837782 -2.430226 0.186767 9 1 0 -0.139187 -1.251788 2.269180 10 1 0 -0.137736 1.246993 2.271296 11 8 0 1.749618 1.164083 -0.242734 12 8 0 1.748760 -1.164423 -0.245034 13 6 0 0.622554 0.700570 -0.955046 14 1 0 0.295919 1.415929 -1.685464 15 6 0 -2.080366 0.772559 -0.573713 16 1 0 -2.017430 1.158857 -1.607814 17 1 0 -3.053601 1.138803 -0.181767 18 6 0 -2.081723 -0.770001 -0.574672 19 1 0 -2.019694 -1.155161 -1.609248 20 1 0 -3.055572 -1.134965 -0.182990 21 6 0 2.403910 -0.000919 0.328175 22 1 0 3.449492 -0.000974 -0.004245 23 1 0 2.237495 -0.002016 1.413345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533447 1.0814547 0.9943090 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 658.6057510926 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= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485113740 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0095 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= 1.36D-01 1.79D-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= 3.19D-02 3.81D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-06 1.09D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-09 4.86D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16393 -19.16387 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18715 -10.18711 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19883 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13654 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24264 0.24356 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70219 0.72662 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77590 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84877 0.86325 0.86489 0.88052 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98251 1.02986 Alpha virt. eigenvalues -- 1.06450 1.08627 1.12203 1.14492 1.14721 Alpha virt. eigenvalues -- 1.19661 1.22466 1.23177 1.24549 1.29743 Alpha virt. eigenvalues -- 1.34490 1.37464 1.43124 1.44012 1.46358 Alpha virt. eigenvalues -- 1.47633 1.48044 1.54389 1.58077 1.63308 Alpha virt. eigenvalues -- 1.65282 1.65744 1.71052 1.72673 1.75628 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85414 1.86718 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97110 1.98521 1.99430 Alpha virt. eigenvalues -- 2.01701 2.02781 2.02907 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17238 2.19874 2.24161 Alpha virt. eigenvalues -- 2.24888 2.28817 2.29746 2.31931 2.32812 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41055 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51504 2.54841 2.59471 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85338 2.86958 2.93931 Alpha virt. eigenvalues -- 3.12533 3.13300 4.01600 4.11847 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28717 4.39000 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64570 4.89266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034045 0.158957 -0.034773 -0.040516 0.528120 -0.023547 2 C 0.158957 4.931832 0.367998 -0.036145 -0.021604 -0.012685 3 H -0.034773 0.367998 0.562602 0.001388 0.000159 0.002271 4 C -0.040516 -0.036145 0.001388 4.882947 0.551363 0.527881 5 C 0.528120 -0.021604 0.000159 0.551363 4.882294 -0.040442 6 C -0.023547 -0.012685 0.002271 0.527881 -0.040442 5.034313 7 H 0.000280 0.001644 -0.000062 -0.036889 0.006847 0.361974 8 H 0.361987 -0.014459 -0.000538 0.006848 -0.036898 0.000277 9 H -0.050522 0.000661 -0.000176 -0.050685 0.368946 0.005936 10 H 0.005937 0.000523 0.000013 0.368957 -0.050659 -0.050512 11 O -0.000162 -0.036301 0.002058 0.003099 0.002939 -0.033030 12 O -0.032927 0.226641 -0.034813 0.002971 0.003091 -0.000171 13 C -0.012605 0.471491 -0.040686 -0.021795 -0.036008 0.159238 14 H 0.002267 -0.040661 -0.001619 0.000180 0.001384 -0.034897 15 C -0.038526 -0.013006 0.000145 -0.024926 -0.029299 0.365814 16 H 0.002021 0.000643 -0.000587 0.004051 0.000771 -0.039181 17 H 0.002070 0.000493 0.000025 -0.006286 0.002365 -0.032991 18 C 0.365999 -0.025044 -0.002544 -0.029308 -0.024947 -0.038489 19 H -0.039136 -0.006424 0.008614 0.000771 0.004048 0.002018 20 H -0.033065 0.002905 -0.000343 0.002368 -0.006297 0.002075 21 C 0.000366 -0.053327 0.005554 -0.000103 -0.000116 0.000363 22 H -0.000134 0.004152 0.000066 0.000463 0.000461 -0.000134 23 H 0.001400 0.003757 -0.000344 -0.000770 -0.000758 0.001407 7 8 9 10 11 12 1 C 0.000280 0.361987 -0.050522 0.005937 -0.000162 -0.032927 2 C 0.001644 -0.014459 0.000661 0.000523 -0.036301 0.226641 3 H -0.000062 -0.000538 -0.000176 0.000013 0.002058 -0.034813 4 C -0.036889 0.006848 -0.050685 0.368957 0.003099 0.002971 5 C 0.006847 -0.036898 0.368946 -0.050659 0.002939 0.003091 6 C 0.361974 0.000277 0.005936 -0.050512 -0.033030 -0.000171 7 H 0.607344 -0.000004 -0.000140 -0.007364 0.001672 -0.000020 8 H -0.000004 0.607344 -0.007365 -0.000140 -0.000020 0.001668 9 H -0.000140 -0.007365 0.612733 -0.007235 -0.000046 0.000090 10 H -0.007364 -0.000140 -0.007235 0.612686 0.000098 -0.000046 11 O 0.001672 -0.000020 -0.000046 0.000098 8.234721 -0.040873 12 O -0.000020 0.001668 0.000090 -0.000046 -0.040873 8.234493 13 C -0.014525 0.001632 0.000524 0.000654 0.226552 -0.036311 14 H -0.000553 -0.000062 0.000013 -0.000176 -0.034806 0.002058 15 C -0.051153 0.005494 -0.000132 0.005176 0.000870 0.000258 16 H -0.001358 -0.000179 0.000015 -0.000175 0.000187 -0.000005 17 H -0.000904 -0.000119 0.000006 -0.000024 -0.000042 -0.000001 18 C 0.005493 -0.051180 0.005177 -0.000131 0.000256 0.000861 19 H -0.000179 -0.001373 -0.000175 0.000015 -0.000005 0.000186 20 H -0.000119 -0.000891 -0.000024 0.000005 -0.000001 -0.000042 21 C -0.000119 -0.000118 -0.000235 -0.000235 0.250684 0.250594 22 H 0.000001 0.000001 -0.000005 -0.000005 -0.037552 -0.037535 23 H -0.000006 -0.000006 0.001128 0.001128 -0.044660 -0.044660 13 14 15 16 17 18 1 C -0.012605 0.002267 -0.038526 0.002021 0.002070 0.365999 2 C 0.471491 -0.040661 -0.013006 0.000643 0.000493 -0.025044 3 H -0.040686 -0.001619 0.000145 -0.000587 0.000025 -0.002544 4 C -0.021795 0.000180 -0.024926 0.004051 -0.006286 -0.029308 5 C -0.036008 0.001384 -0.029299 0.000771 0.002365 -0.024947 6 C 0.159238 -0.034897 0.365814 -0.039181 -0.032991 -0.038489 7 H -0.014525 -0.000553 -0.051153 -0.001358 -0.000904 0.005493 8 H 0.001632 -0.000062 0.005494 -0.000179 -0.000119 -0.051180 9 H 0.000524 0.000013 -0.000132 0.000015 0.000006 0.005177 10 H 0.000654 -0.000176 0.005176 -0.000175 -0.000024 -0.000131 11 O 0.226552 -0.034806 0.000870 0.000187 -0.000042 0.000256 12 O -0.036311 0.002058 0.000258 -0.000005 -0.000001 0.000861 13 C 4.932192 0.367968 -0.025245 -0.006431 0.002915 -0.012959 14 H 0.367968 0.562729 -0.002554 0.008641 -0.000344 0.000139 15 C -0.025245 -0.002554 5.086277 0.359000 0.363263 0.334342 16 H -0.006431 0.008641 0.359000 0.627298 -0.042675 -0.030684 17 H 0.002915 -0.000344 0.363263 -0.042675 0.608906 -0.035416 18 C -0.012959 0.000139 0.334342 -0.030684 -0.035416 5.085858 19 H 0.000640 -0.000585 -0.030669 -0.012256 0.004902 0.359029 20 H 0.000493 0.000025 -0.035464 0.004908 -0.011028 0.363309 21 C -0.053350 0.005550 -0.000034 -0.000011 0.000001 -0.000033 22 H 0.004164 0.000066 0.000005 0.000000 0.000000 0.000005 23 H 0.003742 -0.000345 -0.000039 -0.000003 0.000002 -0.000039 19 20 21 22 23 1 C -0.039136 -0.033065 0.000366 -0.000134 0.001400 2 C -0.006424 0.002905 -0.053327 0.004152 0.003757 3 H 0.008614 -0.000343 0.005554 0.000066 -0.000344 4 C 0.000771 0.002368 -0.000103 0.000463 -0.000770 5 C 0.004048 -0.006297 -0.000116 0.000461 -0.000758 6 C 0.002018 0.002075 0.000363 -0.000134 0.001407 7 H -0.000179 -0.000119 -0.000119 0.000001 -0.000006 8 H -0.001373 -0.000891 -0.000118 0.000001 -0.000006 9 H -0.000175 -0.000024 -0.000235 -0.000005 0.001128 10 H 0.000015 0.000005 -0.000235 -0.000005 0.001128 11 O -0.000005 -0.000001 0.250684 -0.037552 -0.044660 12 O 0.000186 -0.000042 0.250594 -0.037535 -0.044660 13 C 0.000640 0.000493 -0.053350 0.004164 0.003742 14 H -0.000585 0.000025 0.005550 0.000066 -0.000345 15 C -0.030669 -0.035464 -0.000034 0.000005 -0.000039 16 H -0.012256 0.004908 -0.000011 0.000000 -0.000003 17 H 0.004902 -0.011028 0.000001 0.000000 0.000002 18 C 0.359029 0.363309 -0.000033 0.000005 -0.000039 19 H 0.627244 -0.042693 -0.000011 0.000000 -0.000003 20 H -0.042693 0.608985 0.000001 0.000000 0.000002 21 C -0.000011 0.000001 4.669258 0.355661 0.361530 22 H 0.000000 0.000000 0.355661 0.620091 -0.059681 23 H -0.000003 0.000002 0.361530 -0.059681 0.626094 Mulliken charges: 1 1 C -0.157537 2 C 0.087958 3 H 0.165592 4 C -0.105862 5 C -0.105759 6 C -0.157487 7 H 0.128138 8 H 0.128099 9 H 0.121509 10 H 0.121508 11 O -0.495638 12 O -0.495508 13 C 0.087709 14 H 0.165579 15 C -0.269597 16 H 0.126010 17 H 0.144883 18 C -0.269692 19 H 0.126041 20 H 0.144890 21 C 0.208130 22 H 0.149910 23 H 0.151124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029438 2 C 0.253550 4 C 0.015647 5 C 0.015750 6 C -0.029349 11 O -0.495638 12 O -0.495508 13 C 0.253288 15 C 0.001296 18 C 0.001238 21 C 0.509164 APT charges: 1 1 C -0.482000 2 C -0.353682 3 H 0.483176 4 C -0.497545 5 C -0.497269 6 C -0.482283 7 H 0.466520 8 H 0.466491 9 H 0.489235 10 H 0.489215 11 O -0.333157 12 O -0.332853 13 C -0.353825 14 H 0.483294 15 C -0.945745 16 H 0.407682 17 H 0.558149 18 C -0.946070 19 H 0.407885 20 H 0.558128 21 C -0.524149 22 H 0.634364 23 H 0.304442 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015509 2 C 0.129493 4 C -0.008330 5 C -0.008034 6 C -0.015763 11 O -0.333157 12 O -0.332853 13 C 0.129469 15 C 0.020086 18 C 0.019942 21 C 0.414656 Electronic spatial extent (au): = 1410.8809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4379 Y= 0.0002 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6255 YY= -66.2821 ZZ= -62.7798 XY= -0.0053 XZ= 3.8734 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0631 YY= -1.7196 ZZ= 1.7827 XY= -0.0053 XZ= 3.8734 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3714 YYY= 0.0082 ZZZ= -3.1504 XYY= -4.3868 XXY= -0.0153 XXZ= 2.3023 XZZ= 9.8001 YZZ= -0.0090 YYZ= -2.9599 XYZ= -0.0158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6877 YYYY= -455.1774 ZZZZ= -374.2069 XXXY= -0.0662 XXXZ= 9.5873 YYYX= 0.0102 YYYZ= -0.0026 ZZZX= 10.5890 ZZZY= 0.0172 XXYY= -266.3759 XXZZ= -239.5838 YYZZ= -133.2999 XXYZ= -0.0050 YYXZ= 2.6227 ZZXY= 0.0044 N-N= 6.586057510926D+02 E-N=-2.482280622089D+03 KE= 4.957891483404D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.803 0.039 173.592 -16.427 0.032 165.689 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 0.011025085 0.001672844 -0.018271097 2 6 0.004292705 -0.014640232 0.020481830 3 1 0.000360534 0.003912232 -0.011786601 4 6 -0.005009233 -0.015231156 0.013683075 5 6 -0.004936843 0.015246490 0.013702606 6 6 0.011004271 -0.001638830 -0.018250227 7 1 -0.001649527 0.000133612 0.003607764 8 1 -0.001650437 -0.000177300 0.003617126 9 1 0.001474516 -0.000388101 -0.000145198 10 1 0.001483568 0.000386944 -0.000138018 11 8 0.003984597 -0.018082963 -0.000494602 12 8 0.004004302 0.018070121 -0.000451549 13 6 0.004295741 0.014612475 0.020491652 14 1 0.000362674 -0.003917439 -0.011753365 15 6 -0.014044161 0.008937946 -0.000089573 16 1 0.000766095 0.000221627 0.004951590 17 1 0.005671347 -0.002519999 -0.003749581 18 6 -0.014062491 -0.008907944 -0.000109767 19 1 0.000768837 -0.000226021 0.004952497 20 1 0.005672165 0.002514110 -0.003757705 21 6 -0.022876428 0.000033149 -0.021295427 22 1 0.000564731 -0.000009428 0.007630841 23 1 0.008497952 -0.000002136 -0.002826272 ------------------------------------------------------------------- Cartesian Forces: Max 0.022876428 RMS 0.009296718 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480693 RMS 0.003591036 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 --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05189 Eigenvalues --- 0.05195 0.05538 0.07205 0.07279 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25895 0.26151 0.28653 Eigenvalues --- 0.29814 0.29993 0.30413 0.31515 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35266 0.35280 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39132 Eigenvalues --- 0.41544 0.41729 0.43884 Eigenvectors required to have negative eigenvalues: R13 R1 D36 D32 D67 1 -0.55225 -0.55148 -0.18634 0.18631 0.14244 D26 R7 D43 D14 D46 1 -0.14223 0.13194 0.12188 -0.12180 0.12043 RFO step: Lambda0=4.217299508D-03 Lambda=-1.19721373D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03931496 RMS(Int)= 0.00049685 Iteration 2 RMS(Cart)= 0.00048892 RMS(Int)= 0.00016083 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05015 0.00083 0.00000 0.18310 0.18323 4.23338 R2 2.62347 0.01191 0.00000 -0.00447 -0.00461 2.61886 R3 2.05827 -0.00040 0.00000 -0.00070 -0.00070 2.05757 R4 2.85358 0.00362 0.00000 0.00569 0.00564 2.85922 R5 2.02803 0.00532 0.00000 0.00891 0.00891 2.03694 R6 2.66706 -0.00892 0.00000 -0.03069 -0.03078 2.63629 R7 2.64440 0.00247 0.00000 -0.02293 -0.02277 2.62163 R8 2.66062 -0.01156 0.00000 0.00282 0.00252 2.66314 R9 2.62374 0.01189 0.00000 -0.00458 -0.00472 2.61902 R10 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R11 2.05229 0.00071 0.00000 0.00191 0.00191 2.05420 R12 2.05839 -0.00044 0.00000 -0.00078 -0.00078 2.05761 R13 4.04561 0.00085 0.00000 0.18409 0.18421 4.22982 R14 2.85376 0.00361 0.00000 0.00560 0.00555 2.85931 R15 2.66746 -0.00893 0.00000 -0.03085 -0.03093 2.63654 R16 2.74581 -0.01548 0.00000 -0.04366 -0.04345 2.70235 R17 2.74598 -0.01548 0.00000 -0.04372 -0.04352 2.70246 R18 2.02821 0.00528 0.00000 0.00882 0.00882 2.03703 R19 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R20 2.10001 -0.00712 0.00000 -0.01745 -0.01745 2.08257 R21 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R22 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07928 R23 2.10006 -0.00712 0.00000 -0.01747 -0.01747 2.08259 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 A1 1.70179 0.00253 0.00000 0.00330 0.00331 1.70510 A2 1.71220 0.00001 0.00000 0.00315 0.00334 1.71554 A3 1.66206 0.00102 0.00000 -0.01258 -0.01275 1.64931 A4 2.09671 -0.00076 0.00000 -0.00758 -0.00772 2.08899 A5 2.09457 0.00006 0.00000 0.00582 0.00597 2.10054 A6 2.01612 -0.00078 0.00000 0.00426 0.00425 2.02037 A7 1.53258 0.00226 0.00000 0.00147 0.00064 1.53322 A8 1.77867 0.00558 0.00000 0.01679 0.01670 1.79537 A9 1.88223 -0.00062 0.00000 -0.00882 -0.00860 1.87363 A10 1.94746 0.00302 0.00000 0.03833 0.03846 1.98592 A11 2.29989 -0.00319 0.00000 -0.03823 -0.03831 2.26158 A12 1.90631 -0.00306 0.00000 -0.00138 -0.00146 1.90485 A13 2.06020 -0.00030 0.00000 0.00495 0.00479 2.06500 A14 2.09701 0.00015 0.00000 -0.00218 -0.00230 2.09471 A15 2.10989 -0.00011 0.00000 -0.00749 -0.00757 2.10232 A16 2.06029 -0.00029 0.00000 0.00496 0.00481 2.06509 A17 2.10992 -0.00012 0.00000 -0.00752 -0.00760 2.10232 A18 2.09692 0.00015 0.00000 -0.00214 -0.00225 2.09467 A19 2.09642 -0.00077 0.00000 -0.00750 -0.00764 2.08878 A20 1.70276 0.00252 0.00000 0.00310 0.00311 1.70588 A21 2.09439 0.00007 0.00000 0.00590 0.00605 2.10044 A22 1.71226 0.00002 0.00000 0.00304 0.00323 1.71549 A23 2.01595 -0.00079 0.00000 0.00430 0.00428 2.02024 A24 1.66258 0.00101 0.00000 -0.01274 -0.01290 1.64968 A25 1.86977 0.00120 0.00000 -0.00279 -0.00280 1.86697 A26 1.86979 0.00119 0.00000 -0.00283 -0.00284 1.86695 A27 1.88286 -0.00060 0.00000 -0.00888 -0.00866 1.87420 A28 1.90608 -0.00307 0.00000 -0.00134 -0.00142 1.90466 A29 2.29918 -0.00320 0.00000 -0.03802 -0.03811 2.26107 A30 1.77895 0.00558 0.00000 0.01671 0.01662 1.79557 A31 1.53384 0.00225 0.00000 0.00112 0.00029 1.53413 A32 1.94717 0.00302 0.00000 0.03838 0.03851 1.98568 A33 1.93893 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A34 1.87877 0.00169 0.00000 0.00318 0.00323 1.88201 A35 1.96886 -0.00150 0.00000 -0.00030 -0.00050 1.96835 A36 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83796 A37 1.92713 0.00171 0.00000 0.00917 0.00916 1.93629 A38 1.90606 0.00023 0.00000 -0.00330 -0.00316 1.90290 A39 1.96893 -0.00151 0.00000 -0.00032 -0.00052 1.96840 A40 1.93900 -0.00149 0.00000 -0.00837 -0.00829 1.93070 A41 1.87867 0.00170 0.00000 0.00323 0.00328 1.88195 A42 1.92717 0.00171 0.00000 0.00918 0.00917 1.93633 A43 1.90600 0.00023 0.00000 -0.00330 -0.00316 1.90284 A44 1.83853 -0.00054 0.00000 -0.00057 -0.00060 1.83793 A45 1.85873 0.00363 0.00000 0.01216 0.01206 1.87079 A46 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A47 1.89749 0.00171 0.00000 0.01533 0.01502 1.91251 A48 1.88610 0.00076 0.00000 0.01879 0.01840 1.90451 A49 1.89734 0.00171 0.00000 0.01536 0.01505 1.91239 A50 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 D1 2.95415 0.00332 0.00000 0.04677 0.04672 3.00087 D2 1.00636 -0.00049 0.00000 0.00654 0.00630 1.01266 D3 -0.99942 0.00063 0.00000 0.00384 0.00373 -0.99569 D4 0.82452 0.00347 0.00000 0.05305 0.05309 0.87761 D5 -1.12327 -0.00034 0.00000 0.01281 0.01267 -1.11060 D6 -3.12905 0.00079 0.00000 0.01012 0.01010 -3.11895 D7 -1.21298 0.00406 0.00000 0.05071 0.05078 -1.16220 D8 3.12242 0.00025 0.00000 0.01048 0.01036 3.13278 D9 1.11663 0.00138 0.00000 0.00779 0.00779 1.12443 D10 1.13604 -0.00078 0.00000 0.00669 0.00648 1.14252 D11 -1.81425 0.00075 0.00000 0.03455 0.03440 -1.77986 D12 2.95006 0.00062 0.00000 0.01040 0.01035 2.96041 D13 -0.00023 0.00214 0.00000 0.03827 0.03827 0.03803 D14 -0.61804 -0.00354 0.00000 0.01811 0.01808 -0.59996 D15 2.71486 -0.00202 0.00000 0.04598 0.04599 2.76085 D16 -1.18818 -0.00059 0.00000 -0.01629 -0.01609 -1.20427 D17 0.98661 -0.00063 0.00000 -0.01089 -0.01080 0.97580 D18 2.99109 -0.00109 0.00000 -0.01415 -0.01404 2.97705 D19 0.58840 0.00301 0.00000 -0.01883 -0.01875 0.56964 D20 2.76318 0.00298 0.00000 -0.01343 -0.01347 2.74971 D21 -1.51552 0.00251 0.00000 -0.01670 -0.01670 -1.53223 D22 -2.96084 -0.00098 0.00000 -0.01428 -0.01416 -2.97501 D23 -0.78606 -0.00101 0.00000 -0.00888 -0.00888 -0.79494 D24 1.21842 -0.00147 0.00000 -0.01215 -0.01211 1.20631 D25 -1.89198 -0.00059 0.00000 -0.01085 -0.01093 -1.90291 D26 2.77896 -0.00602 0.00000 -0.02798 -0.02807 2.75089 D27 0.09602 0.00018 0.00000 -0.01334 -0.01325 0.08277 D28 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D29 1.92032 0.00473 0.00000 0.01434 0.01429 1.93461 D30 -1.80867 -0.00091 0.00000 0.02801 0.02768 -1.78099 D31 1.80682 0.00091 0.00000 -0.02757 -0.02724 1.77958 D32 -2.55615 0.00564 0.00000 -0.01318 -0.01290 -2.56906 D33 -0.00196 0.00000 0.00000 0.00049 0.00049 -0.00147 D34 -1.91959 -0.00473 0.00000 -0.01455 -0.01449 -1.93408 D35 0.00063 0.00000 0.00000 -0.00016 -0.00016 0.00047 D36 2.55482 -0.00564 0.00000 0.01352 0.01324 2.56806 D37 -0.00052 0.00000 0.00000 0.00005 0.00005 -0.00048 D38 2.95124 -0.00154 0.00000 -0.02823 -0.02835 2.92289 D39 -2.95208 0.00155 0.00000 0.02841 0.02854 -2.92355 D40 -0.00032 0.00001 0.00000 0.00014 0.00014 -0.00018 D41 -2.95110 -0.00060 0.00000 -0.00995 -0.00991 -2.96101 D42 -1.13648 0.00080 0.00000 -0.00648 -0.00628 -1.14276 D43 0.61875 0.00355 0.00000 -0.01818 -0.01815 0.60061 D44 -0.00101 -0.00214 0.00000 -0.03792 -0.03792 -0.03892 D45 1.81361 -0.00074 0.00000 -0.03445 -0.03429 1.77932 D46 -2.71434 0.00202 0.00000 -0.04614 -0.04616 -2.76050 D47 0.99924 -0.00062 0.00000 -0.00374 -0.00363 0.99561 D48 -1.00665 0.00050 0.00000 -0.00642 -0.00618 -1.01283 D49 -2.95442 -0.00331 0.00000 -0.04665 -0.04660 -3.00102 D50 3.12883 -0.00078 0.00000 -0.01001 -0.00999 3.11884 D51 1.12294 0.00034 0.00000 -0.01269 -0.01255 1.11039 D52 -0.82483 -0.00347 0.00000 -0.05292 -0.05296 -0.87780 D53 -1.11692 -0.00138 0.00000 -0.00769 -0.00770 -1.12461 D54 -3.12281 -0.00025 0.00000 -0.01037 -0.01025 -3.13306 D55 1.21260 -0.00407 0.00000 -0.05061 -0.05067 1.16193 D56 -2.76313 -0.00298 0.00000 0.01347 0.01351 -2.74962 D57 1.51552 -0.00251 0.00000 0.01674 0.01675 1.53228 D58 -0.58849 -0.00301 0.00000 0.01890 0.01882 -0.56967 D59 0.78782 0.00100 0.00000 0.00843 0.00843 0.79625 D60 -1.21671 0.00147 0.00000 0.01170 0.01167 -1.20504 D61 2.96246 0.00097 0.00000 0.01386 0.01374 2.97619 D62 -0.98513 0.00062 0.00000 0.01063 0.01054 -0.97459 D63 -2.98967 0.00108 0.00000 0.01390 0.01378 -2.97588 D64 1.18950 0.00058 0.00000 0.01606 0.01586 1.20535 D65 -0.09702 -0.00019 0.00000 0.01359 0.01350 -0.08352 D66 1.89173 0.00060 0.00000 0.01101 0.01109 1.90282 D67 -2.77777 0.00602 0.00000 0.02777 0.02785 -2.74993 D68 0.15286 0.00084 0.00000 -0.02012 -0.02013 0.13273 D69 2.17571 0.00393 0.00000 0.01698 0.01726 2.19296 D70 -1.88871 -0.00395 0.00000 -0.05228 -0.05250 -1.94121 D71 -0.15249 -0.00083 0.00000 0.02004 0.02004 -0.13245 D72 -2.17535 -0.00393 0.00000 -0.01707 -0.01735 -2.19270 D73 1.88918 0.00396 0.00000 0.05217 0.05239 1.94157 D74 -0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00011 D75 -2.18129 0.00176 0.00000 0.00411 0.00419 -2.17711 D76 2.08816 0.00132 0.00000 0.00155 0.00159 2.08975 D77 2.18102 -0.00176 0.00000 -0.00418 -0.00425 2.17677 D78 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00023 D79 -2.01396 -0.00044 0.00000 -0.00257 -0.00261 -2.01656 D80 -2.08839 -0.00132 0.00000 -0.00161 -0.00165 -2.09004 D81 2.01356 0.00044 0.00000 0.00256 0.00259 2.01615 D82 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00018 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190992 0.001800 NO RMS Displacement 0.039270 0.001200 NO Predicted change in Energy=-4.006030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552351 -0.299418 0.033791 2 6 0 1.153283 0.369977 -1.255103 3 1 0 0.800301 -0.315870 -2.008027 4 6 0 -0.175308 1.766107 1.196178 5 6 0 -0.176151 0.356835 1.194982 6 6 0 -0.550211 2.424702 0.035792 7 1 0 -0.398105 3.499672 -0.047133 8 1 0 -0.401117 -1.374315 -0.051359 9 1 0 0.300468 -0.187914 2.005989 10 1 0 0.301799 2.308940 2.008167 11 8 0 2.270642 2.213508 -0.553238 12 8 0 2.269848 -0.088402 -0.555550 13 6 0 1.153454 1.757281 -1.253462 14 1 0 0.801583 2.444596 -2.005634 15 6 0 -1.616907 1.840348 -0.864267 16 1 0 -1.519325 2.234224 -1.887024 17 1 0 -2.595003 2.200193 -0.506010 18 6 0 -1.618150 0.287911 -0.865314 19 1 0 -1.521435 -0.104784 -1.888603 20 1 0 -2.596789 -0.070791 -0.507350 21 6 0 2.922647 1.061819 -0.011508 22 1 0 3.974493 1.061771 -0.327815 23 1 0 2.819509 1.060686 1.080459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240206 0.000000 3 H 2.449277 1.077904 0.000000 4 C 2.399938 3.118191 3.943776 0.000000 5 C 1.385843 2.787559 3.415445 1.409273 0.000000 6 C 2.724122 2.964827 3.675842 1.385927 2.399941 7 H 3.803081 3.696077 4.454171 2.144926 3.386671 8 H 1.088818 2.628253 2.528292 3.386678 2.144960 9 H 2.151581 3.416615 4.047040 2.168031 1.087037 10 H 3.381016 3.890185 4.823686 1.087026 2.168045 11 O 3.824748 2.267094 3.267425 3.040279 3.534163 12 O 2.890789 1.395064 2.078702 3.533630 3.040643 13 C 2.965940 1.387305 2.234287 2.786830 3.118330 14 H 3.677228 2.234062 2.760467 3.415591 3.944446 15 C 2.553113 3.160490 3.435165 2.515780 2.918406 16 H 3.323238 3.319273 3.449389 3.395828 3.850645 17 H 3.272899 4.237981 4.484944 2.990117 3.484565 18 C 1.513034 2.799913 2.742125 2.918323 2.515737 19 H 2.161620 2.789414 2.334368 3.850735 3.395788 20 H 2.127164 3.849214 3.721870 3.484218 2.990031 21 C 3.732376 2.270644 3.223115 3.398801 3.399290 22 H 4.740877 3.049209 3.846623 4.476549 4.477019 23 H 3.783496 2.950973 3.938382 3.078951 3.079367 6 7 8 9 10 6 C 0.000000 7 H 1.088840 0.000000 8 H 3.802940 4.873989 0.000000 9 H 3.380990 4.278037 2.476378 0.000000 10 H 2.151647 2.476281 4.278096 2.496855 0.000000 11 O 2.889424 3.005423 4.501406 4.024682 3.232066 12 O 3.823363 4.500081 3.006965 3.232622 4.024066 13 C 2.238326 2.626498 3.697112 3.890423 3.415827 14 H 2.448502 2.527481 4.455306 4.824349 4.047071 15 C 1.513082 2.215072 3.531716 4.003566 3.485956 16 H 2.161639 2.498737 4.200191 4.932945 4.300533 17 H 2.127236 2.593372 4.218643 4.516298 3.837236 18 C 2.553109 3.531762 2.215104 3.485956 4.003456 19 H 3.323382 4.200593 2.498456 4.300475 4.933058 20 H 3.272763 4.218319 2.593853 3.837276 4.515835 21 C 3.731009 4.119683 4.121134 3.536658 3.535992 22 H 4.739487 5.014156 5.015666 4.528446 4.527795 23 H 3.782443 4.192034 4.193170 2.959929 2.959331 11 12 13 14 15 11 O 0.000000 12 O 2.301911 0.000000 13 C 1.395194 2.267148 0.000000 14 H 2.078699 3.267204 1.077950 0.000000 15 C 3.917783 4.349971 2.798798 2.741701 0.000000 16 H 4.017868 4.639531 2.787942 2.333439 1.100314 17 H 4.865893 5.376514 3.847829 3.720941 1.102048 18 C 4.350635 3.918430 3.160933 3.436092 1.552438 19 H 4.640854 4.018846 3.320499 3.451006 2.200435 20 H 5.376989 4.866907 4.238260 4.485639 2.177157 21 C 1.430024 1.430082 2.270718 3.222968 4.684106 22 H 2.068918 2.068955 3.049397 3.846381 5.670778 23 H 2.073456 2.073416 2.950961 3.938426 4.906283 16 17 18 19 20 16 H 0.000000 17 H 1.750840 0.000000 18 C 2.200407 2.177192 0.000000 19 H 2.339009 2.894310 1.100310 0.000000 20 H 2.894395 2.270986 1.102061 1.750828 0.000000 21 C 4.962177 5.655519 4.684737 4.963296 5.656221 22 H 5.829907 6.669786 5.671457 5.831135 6.670583 23 H 5.385965 5.756067 4.906734 5.386784 5.756532 21 22 23 21 C 0.000000 22 H 1.098377 0.000000 23 H 1.096827 1.821325 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 -1.043184 -1.362261 0.293742 2 6 0 0.698718 -0.692992 -0.945767 3 1 0 0.367581 -1.379048 -1.708362 4 6 0 -0.699891 0.703572 1.465999 5 6 0 -0.700567 -0.705701 1.465110 6 6 0 -1.041359 1.361860 0.295166 7 1 0 -0.887035 2.436826 0.216393 8 1 0 -0.889464 -2.437161 0.213225 9 1 0 -0.247397 -1.250214 2.289605 10 1 0 -0.246364 1.246641 2.291235 11 8 0 1.795274 1.150816 -0.212518 12 8 0 1.794765 -1.151095 -0.214312 13 6 0 0.698711 0.694313 -0.944447 14 1 0 0.368533 1.381418 -1.706580 15 6 0 -2.081697 0.777189 -0.635035 16 1 0 -1.954805 1.170839 -1.654658 17 1 0 -3.069718 1.137019 -0.305115 18 6 0 -2.082763 -0.775248 -0.635754 19 1 0 -1.956647 -1.168169 -1.655749 20 1 0 -3.071249 -1.133966 -0.305974 21 6 0 2.431552 -0.000682 0.347993 22 1 0 3.492053 -0.000697 0.062041 23 1 0 2.297081 -0.001572 1.436546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376446 1.0404590 0.9659860 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 653.9178102702 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000120 0.013855 -0.000043 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121009 A.U. after 13 cycles NFock= 13 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 0.004629654 0.000741319 -0.006815760 2 6 0.000422476 -0.006647297 0.006961401 3 1 0.000164424 0.002437633 -0.004643614 4 6 -0.002940971 -0.004702344 0.004931399 5 6 -0.002918458 0.004705100 0.004934469 6 6 0.004605739 -0.000718928 -0.006797612 7 1 -0.000903554 0.000165219 0.001923689 8 1 -0.000908938 -0.000179547 0.001933254 9 1 0.000906675 -0.000056828 -0.000293583 10 1 0.000910187 0.000056506 -0.000292416 11 8 0.001790357 -0.004432975 -0.000192238 12 8 0.001791835 0.004429623 -0.000187321 13 6 0.000450999 0.006626901 0.006954920 14 1 0.000154212 -0.002434810 -0.004630504 15 6 -0.004722863 0.002884563 0.000222549 16 1 0.000432348 0.000035744 0.001383484 17 1 0.001480064 -0.000608799 -0.001110835 18 6 -0.004727692 -0.002878032 0.000218094 19 1 0.000435428 -0.000034718 0.001382719 20 1 0.001479849 0.000604880 -0.001114983 21 6 -0.005963672 0.000010271 -0.006587135 22 1 0.000466676 -0.000003178 0.002491142 23 1 0.002965225 -0.000000306 -0.000671119 ------------------------------------------------------------------- Cartesian Forces: Max 0.006961401 RMS 0.003210513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003889962 RMS 0.001175068 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 --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05489 0.07203 0.07279 0.07504 Eigenvalues --- 0.07639 0.07910 0.08526 0.09236 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29813 0.29991 0.30415 0.31515 0.31910 Eigenvalues --- 0.32139 0.32741 0.33971 0.35266 0.35279 Eigenvalues --- 0.35973 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41541 0.41745 0.43864 Eigenvectors required to have negative eigenvalues: R13 R1 D36 D32 D67 1 -0.55938 -0.55868 -0.17959 0.17958 0.14581 D26 R7 D43 D14 D46 1 -0.14565 0.12719 0.11966 -0.11958 0.11608 RFO step: Lambda0=5.912542965D-04 Lambda=-2.37083658D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506562 RMS(Int)= 0.00048840 Iteration 2 RMS(Cart)= 0.00053767 RMS(Int)= 0.00009806 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23338 0.00084 0.00000 0.10896 0.10899 4.34237 R2 2.61886 0.00389 0.00000 -0.00440 -0.00445 2.61441 R3 2.05757 -0.00010 0.00000 -0.00002 -0.00002 2.05755 R4 2.85922 0.00122 0.00000 0.00303 0.00302 2.86224 R5 2.03694 0.00164 0.00000 0.00465 0.00465 2.04159 R6 2.63629 -0.00146 0.00000 -0.01123 -0.01124 2.62505 R7 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R8 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R9 2.61902 0.00389 0.00000 -0.00460 -0.00465 2.61437 R10 2.05418 0.00021 0.00000 0.00082 0.00082 2.05500 R11 2.05420 0.00021 0.00000 0.00079 0.00079 2.05499 R12 2.05761 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R13 4.22982 0.00086 0.00000 0.11232 0.11236 4.34218 R14 2.85931 0.00122 0.00000 0.00292 0.00291 2.86222 R15 2.63654 -0.00146 0.00000 -0.01154 -0.01156 2.62497 R16 2.70235 -0.00359 0.00000 -0.01181 -0.01177 2.69059 R17 2.70246 -0.00359 0.00000 -0.01197 -0.01193 2.69054 R18 2.03703 0.00163 0.00000 0.00455 0.00455 2.04158 R19 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R20 2.08257 -0.00187 0.00000 -0.00627 -0.00627 2.07630 R21 2.93368 0.00109 0.00000 0.01024 0.01022 2.94391 R22 2.07928 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R23 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 1.70510 0.00113 0.00000 0.00279 0.00281 1.70791 A2 1.71554 0.00006 0.00000 0.01332 0.01341 1.72895 A3 1.64931 0.00032 0.00000 -0.00891 -0.00900 1.64032 A4 2.08899 -0.00032 0.00000 -0.00980 -0.00991 2.07908 A5 2.10054 -0.00011 0.00000 0.00302 0.00309 2.10362 A6 2.02037 -0.00020 0.00000 0.00399 0.00403 2.02440 A7 1.53322 0.00095 0.00000 0.01077 0.01042 1.54364 A8 1.79537 0.00236 0.00000 0.01219 0.01219 1.80756 A9 1.87363 -0.00034 0.00000 -0.00489 -0.00481 1.86881 A10 1.98592 0.00117 0.00000 0.02790 0.02782 2.01374 A11 2.26158 -0.00151 0.00000 -0.03821 -0.03817 2.22341 A12 1.90485 -0.00104 0.00000 0.00216 0.00203 1.90688 A13 2.06500 -0.00011 0.00000 0.00324 0.00318 2.06817 A14 2.09471 0.00005 0.00000 -0.00336 -0.00354 2.09117 A15 2.10232 -0.00008 0.00000 -0.00573 -0.00590 2.09642 A16 2.06509 -0.00011 0.00000 0.00311 0.00305 2.06815 A17 2.10232 -0.00008 0.00000 -0.00571 -0.00588 2.09644 A18 2.09467 0.00005 0.00000 -0.00329 -0.00349 2.09118 A19 2.08878 -0.00032 0.00000 -0.00960 -0.00970 2.07908 A20 1.70588 0.00112 0.00000 0.00206 0.00209 1.70796 A21 2.10044 -0.00010 0.00000 0.00320 0.00325 2.10370 A22 1.71549 0.00007 0.00000 0.01318 0.01327 1.72876 A23 2.02024 -0.00020 0.00000 0.00414 0.00417 2.02441 A24 1.64968 0.00032 0.00000 -0.00933 -0.00941 1.64027 A25 1.86697 0.00056 0.00000 -0.00232 -0.00278 1.86419 A26 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86419 A27 1.87420 -0.00033 0.00000 -0.00554 -0.00548 1.86872 A28 1.90466 -0.00104 0.00000 0.00240 0.00227 1.90693 A29 2.26107 -0.00151 0.00000 -0.03761 -0.03757 2.22350 A30 1.79557 0.00236 0.00000 0.01195 0.01194 1.80752 A31 1.53413 0.00094 0.00000 0.00972 0.00934 1.54347 A32 1.98568 0.00117 0.00000 0.02814 0.02810 2.01378 A33 1.93067 -0.00058 0.00000 -0.00579 -0.00576 1.92491 A34 1.88201 0.00060 0.00000 0.00300 0.00302 1.88503 A35 1.96835 -0.00044 0.00000 0.00029 0.00021 1.96856 A36 1.83796 -0.00013 0.00000 0.00027 0.00026 1.83822 A37 1.93629 0.00054 0.00000 0.00178 0.00178 1.93807 A38 1.90290 0.00005 0.00000 0.00060 0.00064 1.90354 A39 1.96840 -0.00044 0.00000 0.00024 0.00016 1.96856 A40 1.93070 -0.00058 0.00000 -0.00583 -0.00580 1.92490 A41 1.88195 0.00060 0.00000 0.00303 0.00305 1.88501 A42 1.93633 0.00055 0.00000 0.00174 0.00175 1.93808 A43 1.90284 0.00004 0.00000 0.00066 0.00070 1.90354 A44 1.83793 -0.00014 0.00000 0.00032 0.00031 1.83824 A45 1.87079 0.00096 0.00000 0.00815 0.00775 1.87855 A46 1.90452 0.00032 0.00000 0.00996 0.00990 1.91443 A47 1.91251 0.00062 0.00000 0.00434 0.00438 1.91690 A48 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A49 1.91239 0.00062 0.00000 0.00451 0.00455 1.91693 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 3.00087 0.00161 0.00000 0.04075 0.04074 3.04161 D2 1.01266 0.00004 0.00000 0.00883 0.00866 1.02132 D3 -0.99569 0.00028 0.00000 0.00285 0.00281 -0.99288 D4 0.87761 0.00164 0.00000 0.04693 0.04693 0.92454 D5 -1.11060 0.00007 0.00000 0.01501 0.01485 -1.09575 D6 -3.11895 0.00031 0.00000 0.00903 0.00900 -3.10995 D7 -1.16220 0.00176 0.00000 0.04249 0.04253 -1.11967 D8 3.13278 0.00020 0.00000 0.01057 0.01045 -3.13996 D9 1.12443 0.00043 0.00000 0.00459 0.00460 1.12903 D10 1.14252 -0.00028 0.00000 0.00352 0.00344 1.14596 D11 -1.77986 0.00043 0.00000 0.03410 0.03403 -1.74582 D12 2.96041 0.00040 0.00000 0.01827 0.01820 2.97861 D13 0.03803 0.00112 0.00000 0.04884 0.04879 0.08682 D14 -0.59996 -0.00134 0.00000 0.01163 0.01162 -0.58834 D15 2.76085 -0.00062 0.00000 0.04220 0.04221 2.80306 D16 -1.20427 -0.00033 0.00000 -0.01043 -0.01038 -1.21465 D17 0.97580 -0.00039 0.00000 -0.01247 -0.01244 0.96337 D18 2.97705 -0.00052 0.00000 -0.01346 -0.01342 2.96363 D19 0.56964 0.00117 0.00000 -0.01202 -0.01200 0.55764 D20 2.74971 0.00111 0.00000 -0.01406 -0.01406 2.73565 D21 -1.53223 0.00098 0.00000 -0.01505 -0.01504 -1.54726 D22 -2.97501 -0.00053 0.00000 -0.02159 -0.02159 -2.99659 D23 -0.79494 -0.00059 0.00000 -0.02363 -0.02364 -0.81858 D24 1.20631 -0.00072 0.00000 -0.02462 -0.02463 1.18168 D25 -1.90291 -0.00032 0.00000 -0.03260 -0.03257 -1.93548 D26 2.75089 -0.00276 0.00000 -0.05733 -0.05763 2.69326 D27 0.08277 0.00001 0.00000 -0.03142 -0.03131 0.05147 D28 0.00005 0.00000 0.00000 -0.00013 -0.00013 -0.00007 D29 1.93461 0.00208 0.00000 0.01210 0.01206 1.94666 D30 -1.78099 -0.00026 0.00000 0.01009 0.01003 -1.77096 D31 1.77958 0.00026 0.00000 -0.00853 -0.00849 1.77109 D32 -2.56906 0.00234 0.00000 0.00370 0.00370 -2.56536 D33 -0.00147 0.00001 0.00000 0.00169 0.00167 0.00020 D34 -1.93408 -0.00208 0.00000 -0.01284 -0.01281 -1.94689 D35 0.00047 0.00000 0.00000 -0.00062 -0.00062 -0.00015 D36 2.56806 -0.00234 0.00000 -0.00262 -0.00265 2.56541 D37 -0.00048 0.00000 0.00000 0.00044 0.00043 -0.00004 D38 2.92289 -0.00073 0.00000 -0.03032 -0.03038 2.89251 D39 -2.92355 0.00073 0.00000 0.03094 0.03099 -2.89255 D40 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D41 -2.96101 -0.00039 0.00000 -0.01753 -0.01746 -2.97847 D42 -1.14276 0.00029 0.00000 -0.00335 -0.00326 -1.14603 D43 0.60061 0.00134 0.00000 -0.01235 -0.01234 0.58827 D44 -0.03892 -0.00112 0.00000 -0.04785 -0.04781 -0.08673 D45 1.77932 -0.00043 0.00000 -0.03367 -0.03361 1.74571 D46 -2.76050 0.00062 0.00000 -0.04267 -0.04268 -2.80318 D47 0.99561 -0.00027 0.00000 -0.00263 -0.00259 0.99303 D48 -1.01283 -0.00004 0.00000 -0.00851 -0.00834 -1.02117 D49 -3.00102 -0.00161 0.00000 -0.04044 -0.04043 -3.04146 D50 3.11884 -0.00030 0.00000 -0.00880 -0.00878 3.11006 D51 1.11039 -0.00007 0.00000 -0.01469 -0.01453 1.09586 D52 -0.87780 -0.00164 0.00000 -0.04661 -0.04663 -0.92443 D53 -1.12461 -0.00043 0.00000 -0.00432 -0.00434 -1.12895 D54 -3.13306 -0.00020 0.00000 -0.01021 -0.01009 3.14004 D55 1.16193 -0.00176 0.00000 -0.04214 -0.04218 1.11975 D56 -2.74962 -0.00111 0.00000 0.01437 0.01437 -2.73524 D57 1.53228 -0.00098 0.00000 0.01541 0.01541 1.54768 D58 -0.56967 -0.00117 0.00000 0.01246 0.01243 -0.55724 D59 0.79625 0.00059 0.00000 0.02253 0.02255 0.81880 D60 -1.20504 0.00072 0.00000 0.02357 0.02358 -1.18146 D61 2.97619 0.00053 0.00000 0.02062 0.02061 2.99680 D62 -0.97459 0.00038 0.00000 0.01171 0.01168 -0.96291 D63 -2.97588 0.00051 0.00000 0.01275 0.01272 -2.96317 D64 1.20535 0.00032 0.00000 0.00979 0.00974 1.21510 D65 -0.08352 -0.00001 0.00000 0.03240 0.03229 -0.05123 D66 1.90282 0.00032 0.00000 0.03282 0.03279 1.93561 D67 -2.74993 0.00275 0.00000 0.05635 0.05658 -2.69334 D68 0.13273 0.00015 0.00000 -0.05062 -0.05061 0.08212 D69 2.19296 0.00124 0.00000 -0.02892 -0.02888 2.16408 D70 -1.94121 -0.00147 0.00000 -0.06308 -0.06306 -2.00427 D71 -0.13245 -0.00015 0.00000 0.05025 0.05024 -0.08221 D72 -2.19270 -0.00124 0.00000 0.02856 0.02852 -2.16418 D73 1.94157 0.00148 0.00000 0.06260 0.06259 2.00416 D74 -0.00011 0.00000 0.00000 -0.00016 -0.00016 -0.00027 D75 -2.17711 0.00068 0.00000 0.00602 0.00604 -2.17107 D76 2.08975 0.00050 0.00000 0.00426 0.00426 2.09401 D77 2.17677 -0.00068 0.00000 -0.00621 -0.00623 2.17053 D78 -0.00023 0.00000 0.00000 -0.00004 -0.00004 -0.00027 D79 -2.01656 -0.00017 0.00000 -0.00180 -0.00181 -2.01837 D80 -2.09004 -0.00051 0.00000 -0.00453 -0.00453 -2.09457 D81 2.01615 0.00017 0.00000 0.00165 0.00166 2.01781 D82 -0.00018 0.00000 0.00000 -0.00011 -0.00011 -0.00029 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217546 0.001800 NO RMS Displacement 0.035040 0.001200 NO Predicted change in Energy=-9.748947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585254 -0.302731 0.056933 2 6 0 1.182078 0.372389 -1.247297 3 1 0 0.819501 -0.282769 -2.026071 4 6 0 -0.224682 1.767266 1.220216 5 6 0 -0.225277 0.356152 1.218969 6 6 0 -0.584043 2.428526 0.059368 7 1 0 -0.441328 3.506167 -0.002467 8 1 0 -0.443578 -1.380399 -0.006794 9 1 0 0.267144 -0.185467 2.023165 10 1 0 0.268202 2.307031 2.025377 11 8 0 2.294776 2.211442 -0.550264 12 8 0 2.293853 -0.086912 -0.552575 13 6 0 1.182726 1.754451 -1.245988 14 1 0 0.820637 2.411494 -2.023391 15 6 0 -1.629046 1.843117 -0.867644 16 1 0 -1.500497 2.238218 -1.884307 17 1 0 -2.614027 2.202267 -0.538966 18 6 0 -1.629882 0.285271 -0.868877 19 1 0 -1.502028 -0.108367 -1.886193 20 1 0 -2.615149 -0.073342 -0.540478 21 6 0 2.967476 1.061473 -0.048024 22 1 0 4.010945 1.061396 -0.395425 23 1 0 2.934629 1.060402 1.048692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.297883 0.000000 3 H 2.512497 1.080362 0.000000 4 C 2.401693 3.164377 3.978863 0.000000 5 C 1.383488 2.839609 3.468439 1.411115 0.000000 6 C 2.731258 3.009029 3.697312 1.383465 2.401692 7 H 3.812079 3.742407 4.476684 2.136742 3.385436 8 H 1.088808 2.693301 2.622526 3.385449 2.136764 9 H 2.146254 3.441545 4.087895 2.167899 1.087456 10 H 3.378464 3.910040 4.839962 1.087458 2.167890 11 O 3.870960 2.259662 3.252005 3.111200 3.594851 12 O 2.950820 1.389115 2.093625 3.594967 3.111381 13 C 3.009212 1.382063 2.211500 2.839565 3.164448 14 H 3.697471 2.211540 2.694265 3.468244 3.978853 15 C 2.559103 3.195246 3.443361 2.517370 2.921573 16 H 3.326034 3.329161 3.428975 3.389331 3.846906 17 H 3.278114 4.273243 4.491771 2.998820 3.493510 18 C 1.514634 2.838646 2.767896 2.921508 2.517348 19 H 2.157311 2.800668 2.332270 3.846998 3.389381 20 H 2.128378 3.888085 3.748022 3.493167 2.998601 21 C 3.807093 2.258481 3.214568 3.506629 3.506625 22 H 4.815654 3.033630 3.827676 4.587929 4.587943 23 H 3.902730 2.969237 3.966364 3.241963 3.241908 6 7 8 9 10 6 C 0.000000 7 H 1.088807 0.000000 8 H 3.812088 4.886568 0.000000 9 H 3.378458 4.270044 2.460432 0.000000 10 H 2.146224 2.460388 4.270069 2.492499 0.000000 11 O 2.950657 3.076144 4.549205 4.059434 3.278730 12 O 3.870941 4.549072 3.076445 3.278979 4.059565 13 C 2.297782 2.693029 3.742694 3.910107 3.441443 14 H 2.512230 2.622023 4.476981 4.839957 4.087619 15 C 1.514624 2.219220 3.540827 4.008425 3.490607 16 H 2.157308 2.504167 4.211475 4.926170 4.291697 17 H 2.128388 2.590098 4.222506 4.535079 3.859285 18 C 2.559094 3.540833 2.219225 3.490589 4.008359 19 H 3.326219 4.211694 2.504101 4.291736 4.926281 20 H 3.277888 4.222302 2.590162 3.859074 4.534700 21 C 3.807053 4.195062 4.195203 3.624428 3.624430 22 H 4.815579 5.094513 5.094720 4.628206 4.628177 23 H 3.902766 4.299278 4.299284 3.101171 3.101263 11 12 13 14 15 11 O 0.000000 12 O 2.298356 0.000000 13 C 1.389075 2.259656 0.000000 14 H 2.093612 3.252030 1.080356 0.000000 15 C 3.953831 4.383312 2.838498 2.767626 0.000000 16 H 4.022995 4.645088 2.800209 2.331745 1.098286 17 H 4.908825 5.415517 3.887899 3.747561 1.098729 18 C 4.383446 3.954019 3.195540 3.443657 1.557847 19 H 4.645637 4.023396 3.329844 3.429766 2.204964 20 H 5.415506 4.909036 4.273456 4.492001 2.179966 21 C 1.423797 1.423772 2.258466 3.214583 4.734000 22 H 2.071670 2.071645 3.033580 3.827676 5.713457 23 H 2.071465 2.071468 2.969247 3.966372 5.011200 16 17 18 19 20 16 H 0.000000 17 H 1.746764 0.000000 18 C 2.204959 2.179968 0.000000 19 H 2.346587 2.896652 1.098285 0.000000 20 H 2.896832 2.275610 1.098726 1.746772 0.000000 21 C 4.971866 5.718008 4.734130 4.972309 5.718043 22 H 5.829038 6.724021 5.713621 5.829547 6.724121 23 H 5.446107 5.883205 5.011254 5.446421 5.883101 21 22 23 21 C 0.000000 22 H 1.099780 0.000000 23 H 1.097209 1.801092 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 -1.079804 -1.365651 0.295489 2 6 0 0.743301 -0.690931 -0.929789 3 1 0 0.415801 -1.346893 -1.723287 4 6 0 -0.771843 0.705474 1.471808 5 6 0 -0.771872 -0.705641 1.471755 6 6 0 -1.079689 1.365607 0.295615 7 1 0 -0.934766 2.443252 0.239229 8 1 0 -0.935055 -2.443316 0.239029 9 1 0 -0.315348 -1.246381 2.297434 10 1 0 -0.315290 1.246118 2.297538 11 8 0 1.823379 1.149156 -0.185759 12 8 0 1.823390 -1.149199 -0.186123 13 6 0 0.743392 0.691132 -0.929646 14 1 0 0.415843 1.347371 -1.722888 15 6 0 -2.082408 0.778996 -0.676253 16 1 0 -1.909111 1.173287 -1.686568 17 1 0 -3.081106 1.138031 -0.391822 18 6 0 -2.082626 -0.778852 -0.676176 19 1 0 -1.909708 -1.173300 -1.686493 20 1 0 -3.081338 -1.137579 -0.391417 21 6 0 2.473595 -0.000118 0.346768 22 1 0 3.531425 -0.000073 0.045913 23 1 0 2.392220 -0.000273 1.440955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282035 1.0116691 0.9432049 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 650.1581645418 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000324 0.008545 -0.000117 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149111 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 0.000535771 0.000010228 -0.000925927 2 6 -0.000656530 -0.001228974 0.000479836 3 1 0.000237686 0.000254524 -0.000520569 4 6 -0.000391210 -0.000463259 0.000604373 5 6 -0.000396239 0.000454979 0.000584015 6 6 0.000536853 0.000004225 -0.000944100 7 1 -0.000223757 0.000047156 0.000263034 8 1 -0.000217140 -0.000045577 0.000259403 9 1 -0.000030553 0.000000499 0.000053058 10 1 -0.000031975 -0.000000618 0.000052638 11 8 0.000635271 -0.000159133 0.000094761 12 8 0.000613095 0.000155640 0.000093839 13 6 -0.000677800 0.001221775 0.000500116 14 1 0.000241311 -0.000255475 -0.000527823 15 6 -0.000507827 0.000108658 0.000203411 16 1 0.000090805 -0.000018537 0.000022752 17 1 -0.000049468 0.000021288 -0.000075680 18 6 -0.000495688 -0.000110113 0.000202088 19 1 0.000090532 0.000020620 0.000022657 20 1 -0.000050683 -0.000022619 -0.000074703 21 6 0.000492490 0.000003708 0.000081976 22 1 0.000063369 0.000000737 -0.000240713 23 1 0.000191687 0.000000267 -0.000208443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228974 RMS 0.000400351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850961 RMS 0.000235700 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 --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05188 Eigenvalues --- 0.05192 0.05464 0.07199 0.07242 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25893 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32087 0.32739 0.33969 0.35265 0.35279 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39116 Eigenvalues --- 0.41536 0.41740 0.43849 Eigenvectors required to have negative eigenvalues: R1 R13 D32 D36 D26 1 -0.56209 -0.56208 0.17470 -0.17450 -0.15441 D67 R7 D14 D43 D58 1 0.15424 0.12449 -0.11768 0.11758 -0.11194 RFO step: Lambda0=7.331744758D-06 Lambda=-1.89457942D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397030 RMS(Int)= 0.00047497 Iteration 2 RMS(Cart)= 0.00056936 RMS(Int)= 0.00011882 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34237 0.00050 0.00000 0.02324 0.02323 4.36560 R2 2.61441 0.00050 0.00000 -0.00050 -0.00052 2.61390 R3 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R4 2.86224 0.00018 0.00000 0.00055 0.00058 2.86282 R5 2.04159 0.00014 0.00000 0.00083 0.00083 2.04242 R6 2.62505 0.00071 0.00000 0.00048 0.00048 2.62553 R7 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R8 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R9 2.61437 0.00052 0.00000 -0.00023 -0.00025 2.61412 R10 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R11 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R12 2.05755 0.00000 0.00000 0.00015 0.00015 2.05769 R13 4.34218 0.00051 0.00000 0.01942 0.01941 4.36159 R14 2.86222 0.00019 0.00000 0.00072 0.00075 2.86297 R15 2.62497 0.00073 0.00000 0.00101 0.00103 2.62600 R16 2.69059 0.00007 0.00000 -0.00018 -0.00019 2.69040 R17 2.69054 0.00008 0.00000 0.00013 0.00011 2.69065 R18 2.04158 0.00014 0.00000 0.00093 0.00093 2.04251 R19 2.07546 -0.00002 0.00000 0.00004 0.00004 2.07551 R20 2.07630 0.00003 0.00000 0.00011 0.00011 2.07640 R21 2.94391 0.00000 0.00000 0.00065 0.00072 2.94462 R22 2.07546 -0.00002 0.00000 0.00007 0.00007 2.07553 R23 2.07629 0.00003 0.00000 0.00015 0.00015 2.07644 R24 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 A1 1.70791 0.00034 0.00000 -0.00069 -0.00066 1.70725 A2 1.72895 -0.00002 0.00000 0.00566 0.00567 1.73462 A3 1.64032 -0.00002 0.00000 -0.00146 -0.00151 1.63881 A4 2.07908 -0.00001 0.00000 -0.00171 -0.00174 2.07734 A5 2.10362 -0.00012 0.00000 0.00050 0.00050 2.10412 A6 2.02440 0.00000 0.00000 -0.00018 -0.00015 2.02425 A7 1.54364 -0.00001 0.00000 0.00289 0.00285 1.54650 A8 1.80756 0.00078 0.00000 0.00149 0.00160 1.80917 A9 1.86881 -0.00012 0.00000 -0.00170 -0.00169 1.86712 A10 2.01374 0.00004 0.00000 0.00378 0.00389 2.01763 A11 2.22341 -0.00006 0.00000 -0.00561 -0.00555 2.21786 A12 1.90688 -0.00029 0.00000 0.00047 0.00026 1.90714 A13 2.06817 -0.00001 0.00000 0.00052 0.00053 2.06871 A14 2.09117 -0.00003 0.00000 -0.00042 -0.00044 2.09073 A15 2.09642 0.00003 0.00000 0.00041 0.00040 2.09682 A16 2.06815 0.00000 0.00000 0.00079 0.00081 2.06896 A17 2.09644 0.00003 0.00000 0.00028 0.00027 2.09671 A18 2.09118 -0.00003 0.00000 -0.00050 -0.00052 2.09066 A19 2.07908 -0.00001 0.00000 -0.00182 -0.00185 2.07723 A20 1.70796 0.00034 0.00000 0.00018 0.00021 1.70818 A21 2.10370 -0.00013 0.00000 -0.00004 -0.00005 2.10364 A22 1.72876 -0.00001 0.00000 0.00573 0.00574 1.73450 A23 2.02441 0.00000 0.00000 -0.00029 -0.00026 2.02415 A24 1.64027 -0.00002 0.00000 -0.00056 -0.00060 1.63967 A25 1.86419 0.00037 0.00000 0.00225 0.00144 1.86563 A26 1.86419 0.00037 0.00000 0.00223 0.00140 1.86559 A27 1.86872 -0.00012 0.00000 -0.00061 -0.00061 1.86811 A28 1.90693 -0.00029 0.00000 0.00012 -0.00010 1.90683 A29 2.22350 -0.00006 0.00000 -0.00639 -0.00633 2.21716 A30 1.80752 0.00079 0.00000 0.00159 0.00171 1.80923 A31 1.54347 -0.00001 0.00000 0.00435 0.00432 1.54778 A32 2.01378 0.00005 0.00000 0.00338 0.00348 2.01727 A33 1.92491 -0.00007 0.00000 -0.00135 -0.00135 1.92356 A34 1.88503 0.00007 0.00000 0.00073 0.00074 1.88576 A35 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A36 1.83822 0.00000 0.00000 0.00004 0.00004 1.83826 A37 1.93807 0.00002 0.00000 -0.00109 -0.00108 1.93699 A38 1.90354 -0.00002 0.00000 0.00131 0.00130 1.90484 A39 1.96856 0.00001 0.00000 0.00043 0.00042 1.96898 A40 1.92490 -0.00007 0.00000 -0.00138 -0.00137 1.92353 A41 1.88501 0.00006 0.00000 0.00091 0.00091 1.88592 A42 1.93808 0.00002 0.00000 -0.00103 -0.00102 1.93706 A43 1.90354 -0.00002 0.00000 0.00124 0.00124 1.90477 A44 1.83824 0.00000 0.00000 -0.00011 -0.00011 1.83813 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A47 1.91690 0.00009 0.00000 -0.00166 -0.00150 1.91540 A48 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91550 A49 1.91693 0.00009 0.00000 -0.00194 -0.00178 1.91516 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 3.04161 0.00020 0.00000 0.00489 0.00487 3.04648 D2 1.02132 0.00009 0.00000 0.00012 -0.00003 1.02129 D3 -0.99288 0.00011 0.00000 -0.00038 -0.00035 -0.99323 D4 0.92454 0.00012 0.00000 0.00539 0.00539 0.92994 D5 -1.09575 0.00001 0.00000 0.00062 0.00050 -1.09525 D6 -3.10995 0.00003 0.00000 0.00012 0.00018 -3.10977 D7 -1.11967 0.00012 0.00000 0.00499 0.00496 -1.11471 D8 -3.13996 0.00001 0.00000 0.00022 0.00007 -3.13989 D9 1.12903 0.00003 0.00000 -0.00028 -0.00026 1.12877 D10 1.14596 -0.00008 0.00000 0.00118 0.00115 1.14711 D11 -1.74582 -0.00005 0.00000 -0.00130 -0.00132 -1.74714 D12 2.97861 0.00011 0.00000 0.00695 0.00693 2.98554 D13 0.08682 0.00014 0.00000 0.00447 0.00447 0.09129 D14 -0.58834 -0.00023 0.00000 0.00323 0.00322 -0.58512 D15 2.80306 -0.00020 0.00000 0.00075 0.00076 2.80382 D16 -1.21465 -0.00014 0.00000 -0.00235 -0.00237 -1.21701 D17 0.96337 -0.00017 0.00000 -0.00445 -0.00446 0.95891 D18 2.96363 -0.00016 0.00000 -0.00480 -0.00480 2.95883 D19 0.55764 0.00022 0.00000 -0.00397 -0.00398 0.55367 D20 2.73565 0.00020 0.00000 -0.00607 -0.00606 2.72959 D21 -1.54726 0.00020 0.00000 -0.00641 -0.00641 -1.55367 D22 -2.99659 -0.00011 0.00000 -0.00795 -0.00796 -3.00455 D23 -0.81858 -0.00014 0.00000 -0.01004 -0.01005 -0.82863 D24 1.18168 -0.00013 0.00000 -0.01039 -0.01039 1.17129 D25 -1.93548 -0.00019 0.00000 -0.04185 -0.04183 -1.97731 D26 2.69326 -0.00058 0.00000 -0.04696 -0.04701 2.64626 D27 0.05147 -0.00006 0.00000 -0.04286 -0.04286 0.00860 D28 -0.00007 0.00000 0.00000 0.00067 0.00066 0.00059 D29 1.94666 0.00071 0.00000 0.00226 0.00230 1.94896 D30 -1.77096 0.00013 0.00000 -0.00166 -0.00165 -1.77261 D31 1.77109 -0.00014 0.00000 0.00049 0.00048 1.77157 D32 -2.56536 0.00058 0.00000 0.00208 0.00212 -2.56324 D33 0.00020 0.00000 0.00000 -0.00184 -0.00183 -0.00163 D34 -1.94689 -0.00071 0.00000 -0.00043 -0.00048 -1.94737 D35 -0.00015 0.00000 0.00000 0.00116 0.00116 0.00101 D36 2.56541 -0.00058 0.00000 -0.00276 -0.00279 2.56262 D37 -0.00004 0.00000 0.00000 -0.00026 -0.00026 -0.00030 D38 2.89251 -0.00002 0.00000 0.00233 0.00231 2.89483 D39 -2.89255 0.00002 0.00000 -0.00258 -0.00257 -2.89512 D40 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D41 -2.97847 -0.00011 0.00000 -0.00776 -0.00774 -2.98622 D42 -1.14603 0.00008 0.00000 -0.00141 -0.00138 -1.14740 D43 0.58827 0.00023 0.00000 -0.00197 -0.00196 0.58630 D44 -0.08673 -0.00014 0.00000 -0.00556 -0.00555 -0.09228 D45 1.74571 0.00005 0.00000 0.00079 0.00082 1.74653 D46 -2.80318 0.00020 0.00000 0.00024 0.00023 -2.80295 D47 0.99303 -0.00011 0.00000 -0.00076 -0.00080 0.99223 D48 -1.02117 -0.00009 0.00000 -0.00136 -0.00122 -1.02239 D49 -3.04146 -0.00020 0.00000 -0.00610 -0.00608 -3.04753 D50 3.11006 -0.00003 0.00000 -0.00113 -0.00118 3.10888 D51 1.09586 -0.00001 0.00000 -0.00173 -0.00160 1.09426 D52 -0.92443 -0.00012 0.00000 -0.00646 -0.00646 -0.93089 D53 -1.12895 -0.00003 0.00000 -0.00063 -0.00066 -1.12961 D54 3.14004 -0.00001 0.00000 -0.00123 -0.00108 3.13896 D55 1.11975 -0.00012 0.00000 -0.00597 -0.00594 1.11381 D56 -2.73524 -0.00020 0.00000 0.00325 0.00325 -2.73199 D57 1.54768 -0.00020 0.00000 0.00350 0.00350 1.55118 D58 -0.55724 -0.00022 0.00000 0.00110 0.00111 -0.55613 D59 0.81880 0.00014 0.00000 0.00923 0.00923 0.82803 D60 -1.18146 0.00014 0.00000 0.00948 0.00949 -1.17198 D61 2.99680 0.00012 0.00000 0.00708 0.00709 3.00389 D62 -0.96291 0.00016 0.00000 0.00312 0.00312 -0.95979 D63 -2.96317 0.00016 0.00000 0.00337 0.00338 -2.95979 D64 1.21510 0.00014 0.00000 0.00097 0.00098 1.21608 D65 -0.05123 0.00006 0.00000 0.04103 0.04103 -0.01020 D66 1.93561 0.00018 0.00000 0.04115 0.04114 1.97675 D67 -2.69334 0.00058 0.00000 0.04786 0.04792 -2.64542 D68 0.08212 -0.00009 0.00000 -0.06679 -0.06678 0.01534 D69 2.16408 -0.00022 0.00000 -0.06423 -0.06432 2.09976 D70 -2.00427 -0.00016 0.00000 -0.06442 -0.06432 -2.06859 D71 -0.08221 0.00009 0.00000 0.06747 0.06746 -0.01474 D72 -2.16418 0.00022 0.00000 0.06491 0.06500 -2.09917 D73 2.00416 0.00017 0.00000 0.06528 0.06519 2.06935 D74 -0.00027 0.00000 0.00000 0.00172 0.00172 0.00145 D75 -2.17107 0.00007 0.00000 0.00401 0.00401 -2.16706 D76 2.09401 0.00007 0.00000 0.00399 0.00399 2.09800 D77 2.17053 -0.00007 0.00000 -0.00058 -0.00058 2.16996 D78 -0.00027 0.00000 0.00000 0.00171 0.00171 0.00144 D79 -2.01837 0.00000 0.00000 0.00169 0.00169 -2.01668 D80 -2.09457 -0.00007 0.00000 -0.00037 -0.00037 -2.09494 D81 2.01781 0.00000 0.00000 0.00192 0.00192 2.01973 D82 -0.00029 0.00000 0.00000 0.00190 0.00190 0.00160 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178939 0.001800 NO RMS Displacement 0.023928 0.001200 NO Predicted change in Energy=-9.482403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599648 -0.303865 0.063170 2 6 0 1.189450 0.372066 -1.232655 3 1 0 0.832488 -0.278813 -2.018193 4 6 0 -0.247456 1.767243 1.228417 5 6 0 -0.248711 0.355754 1.227226 6 6 0 -0.596944 2.429204 0.065115 7 1 0 -0.459125 3.507895 0.009450 8 1 0 -0.463136 -1.382614 0.005554 9 1 0 0.235195 -0.185575 2.036782 10 1 0 0.237394 2.306402 2.038844 11 8 0 2.296890 2.212065 -0.527939 12 8 0 2.296070 -0.087016 -0.529104 13 6 0 1.189326 1.754378 -1.231402 14 1 0 0.833328 2.406041 -2.016789 15 6 0 -1.633198 1.843422 -0.872073 16 1 0 -1.492679 2.237886 -1.887423 17 1 0 -2.621530 2.203746 -0.554745 18 6 0 -1.633933 0.285197 -0.874011 19 1 0 -1.492320 -0.106943 -1.890122 20 1 0 -2.623149 -0.074920 -0.559154 21 6 0 2.998525 1.062124 -0.067227 22 1 0 4.021021 1.061979 -0.475161 23 1 0 3.029319 1.061421 1.029397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310177 0.000000 3 H 2.526601 1.080803 0.000000 4 C 2.402359 3.173025 3.986615 0.000000 5 C 1.383214 2.849489 3.479140 1.411490 0.000000 6 C 2.733071 3.017818 3.703621 1.383331 2.402282 7 H 3.814728 3.754203 4.485394 2.135545 3.385741 8 H 1.088878 2.709816 2.644347 3.385781 2.135506 9 H 2.146182 3.451201 4.099790 2.167927 1.087466 10 H 3.378967 3.918006 4.847373 1.087458 2.167959 11 O 3.881913 2.260231 3.251124 3.123515 3.606463 12 O 2.963612 1.389370 2.096722 3.605091 3.123564 13 C 3.018727 1.382312 2.209126 2.848722 3.173161 14 H 3.704489 2.208788 2.684855 3.479585 3.987244 15 C 2.560029 3.203474 3.449215 2.517566 2.921817 16 H 3.326082 3.332240 3.428889 3.388295 3.845897 17 H 3.279930 4.282310 4.498335 3.001071 3.495821 18 C 1.514942 2.847395 2.776778 2.922153 2.517740 19 H 2.156616 2.802428 2.334668 3.845457 3.387995 20 H 2.129381 3.897347 3.756567 3.497555 3.002431 21 C 3.850946 2.259902 3.208754 3.565429 3.566386 22 H 4.848290 3.011241 3.787534 4.649675 4.650536 23 H 3.995874 2.996199 3.988747 3.357834 3.358956 6 7 8 9 10 6 C 0.000000 7 H 1.088884 0.000000 8 H 3.814631 4.890512 0.000000 9 H 3.378905 4.270114 2.458954 0.000000 10 H 2.146348 2.459098 4.270111 2.491979 0.000000 11 O 2.961949 3.092503 4.563341 4.071494 3.292233 12 O 3.879947 4.561197 3.094779 3.292521 4.069515 13 C 2.308053 2.707753 3.755185 3.918522 3.450423 14 H 2.525973 2.643891 4.486045 4.848265 4.100393 15 C 1.515019 2.219460 3.542116 4.008635 3.490974 16 H 2.156699 2.505850 4.213235 4.925252 4.291087 17 H 2.129320 2.587492 4.223101 4.537151 3.861436 18 C 2.560091 3.542098 2.219458 3.491129 4.008972 19 H 3.325160 4.212234 2.506022 4.290812 4.924725 20 H 3.281136 4.224083 2.587396 3.862805 4.539052 21 C 3.848873 4.235920 4.238531 3.690475 3.688849 22 H 4.846319 5.127286 5.129794 4.711553 4.710058 23 H 3.993802 4.381183 4.383926 3.221329 3.219287 11 12 13 14 15 11 O 0.000000 12 O 2.299082 0.000000 13 C 1.389617 2.260274 0.000000 14 H 2.096739 3.250870 1.080847 0.000000 15 C 3.962312 4.391283 2.846698 2.776809 0.000000 16 H 4.026127 4.648099 2.803087 2.335663 1.098310 17 H 4.918500 5.425038 3.896462 3.756932 1.098786 18 C 4.391350 3.962629 3.202657 3.448376 1.558226 19 H 4.646660 4.025502 3.330113 3.426335 2.204585 20 H 5.425686 4.919326 4.281731 4.497455 2.181274 21 C 1.423697 1.423832 2.260027 3.208580 4.765613 22 H 2.073189 2.073296 3.011614 3.787414 5.721747 23 H 2.070200 2.070142 2.996161 3.988687 5.095702 16 17 18 19 20 16 H 0.000000 17 H 1.746855 0.000000 18 C 2.204530 2.181309 0.000000 19 H 2.344831 2.897867 1.098322 0.000000 20 H 2.896780 2.278671 1.098803 1.746791 0.000000 21 C 4.986627 5.755519 4.765940 4.985715 5.756569 22 H 5.811896 6.740434 5.721973 5.810802 6.741261 23 H 5.508211 5.978838 5.096215 5.507621 5.980399 21 22 23 21 C 0.000000 22 H 1.100867 0.000000 23 H 1.097056 1.801990 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 -1.093151 -1.366718 0.292930 2 6 0 0.753313 -0.690829 -0.919778 3 1 0 0.432733 -1.341875 -1.720718 4 6 0 -0.794839 0.704619 1.472718 5 6 0 -0.795911 -0.706870 1.471713 6 6 0 -1.090783 1.366351 0.294528 7 1 0 -0.950657 2.445046 0.245044 8 1 0 -0.954048 -2.445464 0.241806 9 1 0 -0.349512 -1.248017 2.302659 10 1 0 -0.347633 1.243960 2.304392 11 8 0 1.827179 1.149395 -0.165436 12 8 0 1.826619 -1.149686 -0.166244 13 6 0 0.753009 0.691483 -0.918770 14 1 0 0.433267 1.342980 -1.719736 15 6 0 -2.083010 0.780312 -0.689000 16 1 0 -1.896208 1.174621 -1.696924 17 1 0 -3.084861 1.140593 -0.417296 18 6 0 -2.083516 -0.777913 -0.690703 19 1 0 -1.895516 -1.170209 -1.699202 20 1 0 -3.086073 -1.138074 -0.421384 21 6 0 2.507098 -0.000401 0.327099 22 1 0 3.547191 -0.000515 -0.033615 23 1 0 2.487675 -0.000917 1.423984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294132 1.0021351 0.9342855 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 648.8484967351 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000322 0.002196 0.000125 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276777 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.000035460 -0.000030383 0.000068752 2 6 0.000047914 0.000199121 -0.000060322 3 1 -0.000041234 -0.000070964 0.000096923 4 6 -0.000114098 0.000073342 -0.000116442 5 6 -0.000114043 -0.000059779 -0.000081304 6 6 -0.000071172 0.000015942 0.000112120 7 1 0.000009073 -0.000014440 -0.000038755 8 1 -0.000003788 0.000011114 -0.000030605 9 1 0.000002754 -0.000016340 -0.000025914 10 1 0.000007881 0.000015670 -0.000027266 11 8 -0.000083579 -0.000154091 0.000189488 12 8 -0.000025658 0.000163218 0.000186551 13 6 0.000135589 -0.000197257 -0.000114957 14 1 -0.000055070 0.000074109 0.000112623 15 6 0.000084184 -0.000077591 -0.000037628 16 1 -0.000025134 -0.000015186 0.000009009 17 1 0.000040221 -0.000015495 0.000017397 18 6 0.000054119 0.000082235 -0.000034448 19 1 -0.000024469 0.000015216 0.000010347 20 1 0.000043496 0.000015330 0.000015609 21 6 0.000013329 -0.000013294 0.000306548 22 1 -0.000007653 -0.000001163 -0.000181034 23 1 0.000162798 0.000000685 -0.000376691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376691 RMS 0.000100315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371575 RMS 0.000069925 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 --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02831 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07198 0.07206 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29780 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32075 0.32721 0.33950 0.35265 0.35279 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39112 Eigenvalues --- 0.41534 0.41725 0.43839 Eigenvectors required to have negative eigenvalues: R13 R1 D32 D36 D26 1 -0.56197 -0.56172 0.17448 -0.17426 -0.15276 D67 R7 D14 D43 D58 1 0.15272 0.12459 -0.11764 0.11758 -0.11191 RFO step: Lambda0=2.223256922D-07 Lambda=-1.58914130D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04007468 RMS(Int)= 0.00179687 Iteration 2 RMS(Cart)= 0.00216898 RMS(Int)= 0.00050944 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00050943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36560 0.00002 0.00000 -0.02033 -0.02036 4.34524 R2 2.61390 -0.00013 0.00000 0.00098 0.00090 2.61480 R3 2.05768 -0.00001 0.00000 0.00014 0.00014 2.05782 R4 2.86282 -0.00005 0.00000 0.00054 0.00066 2.86348 R5 2.04242 -0.00001 0.00000 0.00093 0.00093 2.04336 R6 2.62553 0.00007 0.00000 0.00219 0.00229 2.62782 R7 2.61219 -0.00010 0.00000 0.00000 -0.00003 2.61217 R8 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R9 2.61412 -0.00016 0.00000 -0.00100 -0.00107 2.61305 R10 2.05500 -0.00001 0.00000 -0.00027 -0.00027 2.05473 R11 2.05501 -0.00001 0.00000 -0.00042 -0.00042 2.05460 R12 2.05769 -0.00001 0.00000 0.00003 0.00003 2.05773 R13 4.36159 0.00003 0.00000 0.01438 0.01433 4.37592 R14 2.86297 -0.00006 0.00000 -0.00081 -0.00070 2.86227 R15 2.62600 0.00003 0.00000 -0.00212 -0.00215 2.62385 R16 2.69040 -0.00011 0.00000 -0.00151 -0.00164 2.68876 R17 2.69065 -0.00012 0.00000 -0.00395 -0.00400 2.68665 R18 2.04251 -0.00002 0.00000 0.00019 0.00019 2.04269 R19 2.07551 -0.00002 0.00000 0.00018 0.00018 2.07569 R20 2.07640 -0.00004 0.00000 -0.00002 -0.00002 2.07638 R21 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R22 2.07553 -0.00002 0.00000 -0.00002 -0.00002 2.07551 R23 2.07644 -0.00004 0.00000 -0.00032 -0.00032 2.07612 R24 2.08034 0.00006 0.00000 0.00405 0.00405 2.08439 R25 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07060 A1 1.70725 0.00006 0.00000 0.00104 0.00117 1.70842 A2 1.73462 0.00000 0.00000 0.00150 0.00153 1.73616 A3 1.63881 -0.00007 0.00000 0.00596 0.00579 1.64460 A4 2.07734 0.00002 0.00000 -0.00063 -0.00074 2.07660 A5 2.10412 -0.00002 0.00000 -0.00146 -0.00152 2.10260 A6 2.02425 0.00000 0.00000 -0.00143 -0.00130 2.02296 A7 1.54650 -0.00014 0.00000 0.00494 0.00484 1.55133 A8 1.80917 0.00018 0.00000 -0.00645 -0.00589 1.80328 A9 1.86712 0.00000 0.00000 0.00449 0.00449 1.87161 A10 2.01763 -0.00004 0.00000 0.00241 0.00288 2.02052 A11 2.21786 0.00008 0.00000 -0.00231 -0.00208 2.21578 A12 1.90714 -0.00006 0.00000 -0.00216 -0.00303 1.90411 A13 2.06871 0.00001 0.00000 0.00095 0.00103 2.06974 A14 2.09073 0.00002 0.00000 0.00019 0.00013 2.09086 A15 2.09682 -0.00003 0.00000 -0.00009 -0.00013 2.09669 A16 2.06896 0.00000 0.00000 -0.00127 -0.00118 2.06777 A17 2.09671 -0.00003 0.00000 0.00089 0.00085 2.09757 A18 2.09066 0.00002 0.00000 0.00076 0.00070 2.09137 A19 2.07723 0.00002 0.00000 0.00045 0.00033 2.07756 A20 1.70818 0.00006 0.00000 -0.00706 -0.00693 1.70125 A21 2.10364 -0.00002 0.00000 0.00286 0.00280 2.10644 A22 1.73450 -0.00001 0.00000 0.00192 0.00196 1.73645 A23 2.02415 0.00000 0.00000 -0.00040 -0.00025 2.02389 A24 1.63967 -0.00007 0.00000 -0.00156 -0.00173 1.63794 A25 1.86563 0.00011 0.00000 0.00149 -0.00217 1.86347 A26 1.86559 0.00010 0.00000 0.00192 -0.00143 1.86416 A27 1.86811 0.00000 0.00000 -0.00429 -0.00426 1.86386 A28 1.90683 -0.00005 0.00000 0.00072 -0.00026 1.90658 A29 2.21716 0.00009 0.00000 0.00397 0.00417 2.22133 A30 1.80923 0.00017 0.00000 -0.00733 -0.00679 1.80243 A31 1.54778 -0.00014 0.00000 -0.00684 -0.00693 1.54086 A32 2.01727 -0.00004 0.00000 0.00580 0.00623 2.02350 A33 1.92356 0.00002 0.00000 -0.00037 -0.00035 1.92321 A34 1.88576 -0.00003 0.00000 0.00076 0.00079 1.88655 A35 1.96898 0.00002 0.00000 0.00002 -0.00005 1.96892 A36 1.83826 0.00001 0.00000 -0.00068 -0.00069 1.83757 A37 1.93699 -0.00001 0.00000 0.00022 0.00027 1.93726 A38 1.90484 0.00000 0.00000 0.00002 0.00001 1.90485 A39 1.96898 0.00001 0.00000 0.00001 -0.00005 1.96893 A40 1.92353 0.00002 0.00000 -0.00006 -0.00004 1.92349 A41 1.88592 -0.00002 0.00000 -0.00068 -0.00067 1.88525 A42 1.93706 -0.00001 0.00000 -0.00035 -0.00031 1.93675 A43 1.90477 0.00000 0.00000 0.00061 0.00060 1.90538 A44 1.83813 0.00000 0.00000 0.00051 0.00050 1.83863 A45 1.87945 -0.00010 0.00000 0.00054 -0.00222 1.87723 A46 1.91552 -0.00001 0.00000 0.00205 0.00270 1.91822 A47 1.91540 0.00006 0.00000 -0.00320 -0.00247 1.91293 A48 1.91550 -0.00001 0.00000 0.00214 0.00279 1.91829 A49 1.91516 0.00006 0.00000 -0.00084 -0.00011 1.91504 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 3.04648 0.00000 0.00000 0.00261 0.00253 3.04901 D2 1.02129 0.00005 0.00000 -0.00057 -0.00114 1.02016 D3 -0.99323 0.00003 0.00000 0.00293 0.00310 -0.99013 D4 0.92994 -0.00004 0.00000 0.00258 0.00258 0.93251 D5 -1.09525 0.00001 0.00000 -0.00060 -0.00109 -1.09634 D6 -3.10977 0.00000 0.00000 0.00290 0.00314 -3.10663 D7 -1.11471 -0.00003 0.00000 0.00250 0.00236 -1.11234 D8 -3.13989 0.00002 0.00000 -0.00068 -0.00130 -3.14120 D9 1.12877 0.00001 0.00000 0.00282 0.00293 1.13170 D10 1.14711 -0.00005 0.00000 0.00295 0.00281 1.14992 D11 -1.74714 -0.00003 0.00000 0.00111 0.00103 -1.74612 D12 2.98554 0.00000 0.00000 0.00518 0.00512 2.99066 D13 0.09129 0.00001 0.00000 0.00334 0.00333 0.09462 D14 -0.58512 0.00000 0.00000 -0.00441 -0.00441 -0.58953 D15 2.80382 0.00002 0.00000 -0.00625 -0.00620 2.79762 D16 -1.21701 -0.00002 0.00000 0.00547 0.00541 -1.21160 D17 0.95891 -0.00002 0.00000 0.00497 0.00494 0.96385 D18 2.95883 -0.00001 0.00000 0.00516 0.00514 2.96397 D19 0.55367 0.00000 0.00000 0.01009 0.01006 0.56373 D20 2.72959 0.00001 0.00000 0.00959 0.00959 2.73918 D21 -1.55367 0.00001 0.00000 0.00978 0.00979 -1.54388 D22 -3.00455 0.00001 0.00000 0.00097 0.00094 -3.00361 D23 -0.82863 0.00001 0.00000 0.00048 0.00047 -0.82816 D24 1.17129 0.00002 0.00000 0.00066 0.00067 1.17196 D25 -1.97731 -0.00012 0.00000 -0.08073 -0.08058 -2.05790 D26 2.64626 -0.00005 0.00000 -0.08384 -0.08397 2.56228 D27 0.00860 -0.00006 0.00000 -0.07968 -0.07960 -0.07100 D28 0.00059 0.00000 0.00000 -0.00520 -0.00519 -0.00460 D29 1.94896 0.00017 0.00000 -0.01548 -0.01526 1.93370 D30 -1.77261 0.00015 0.00000 0.00567 0.00570 -1.76691 D31 1.77157 -0.00014 0.00000 0.00407 0.00404 1.77561 D32 -2.56324 0.00003 0.00000 -0.00621 -0.00603 -2.56927 D33 -0.00163 0.00001 0.00000 0.01494 0.01493 0.01330 D34 -1.94737 -0.00018 0.00000 0.00105 0.00082 -1.94655 D35 0.00101 -0.00001 0.00000 -0.00923 -0.00926 -0.00825 D36 2.56262 -0.00003 0.00000 0.01192 0.01171 2.57432 D37 -0.00030 0.00000 0.00000 0.00291 0.00291 0.00261 D38 2.89483 -0.00002 0.00000 0.00476 0.00471 2.89954 D39 -2.89512 0.00003 0.00000 -0.00182 -0.00177 -2.89689 D40 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D41 -2.98622 0.00000 0.00000 0.00102 0.00109 -2.98513 D42 -1.14740 0.00004 0.00000 -0.00090 -0.00075 -1.14815 D43 0.58630 0.00000 0.00000 -0.00645 -0.00645 0.57986 D44 -0.09228 -0.00001 0.00000 0.00581 0.00582 -0.08646 D45 1.74653 0.00003 0.00000 0.00389 0.00399 1.75052 D46 -2.80295 -0.00002 0.00000 -0.00166 -0.00171 -2.80466 D47 0.99223 -0.00003 0.00000 0.00595 0.00578 0.99801 D48 -1.02239 -0.00005 0.00000 0.01025 0.01086 -1.01153 D49 -3.04753 0.00001 0.00000 0.00672 0.00678 -3.04075 D50 3.10888 0.00000 0.00000 0.00497 0.00472 3.11360 D51 1.09426 -0.00002 0.00000 0.00926 0.00980 1.10406 D52 -0.93089 0.00004 0.00000 0.00573 0.00572 -0.92516 D53 -1.12961 -0.00001 0.00000 0.00452 0.00439 -1.12521 D54 3.13896 -0.00003 0.00000 0.00882 0.00947 -3.13475 D55 1.11381 0.00003 0.00000 0.00529 0.00540 1.11921 D56 -2.73199 -0.00001 0.00000 0.01187 0.01187 -2.72012 D57 1.55118 -0.00001 0.00000 0.01245 0.01244 1.56363 D58 -0.55613 0.00000 0.00000 0.01189 0.01192 -0.54421 D59 0.82803 -0.00002 0.00000 0.00444 0.00445 0.83248 D60 -1.17198 -0.00002 0.00000 0.00502 0.00502 -1.16696 D61 3.00389 -0.00001 0.00000 0.00446 0.00450 3.00839 D62 -0.95979 0.00002 0.00000 0.00315 0.00318 -0.95661 D63 -2.95979 0.00002 0.00000 0.00373 0.00375 -2.95605 D64 1.21608 0.00003 0.00000 0.00317 0.00323 1.21930 D65 -0.01020 0.00007 0.00000 0.09428 0.09416 0.08396 D66 1.97675 0.00013 0.00000 0.08611 0.08591 2.06266 D67 -2.64542 0.00005 0.00000 0.07626 0.07630 -2.56912 D68 0.01534 -0.00011 0.00000 -0.14191 -0.14182 -0.12648 D69 2.09976 -0.00019 0.00000 -0.13785 -0.13824 1.96153 D70 -2.06859 -0.00016 0.00000 -0.13941 -0.13898 -2.20757 D71 -0.01474 0.00010 0.00000 0.13644 0.13634 0.12159 D72 -2.09917 0.00019 0.00000 0.13243 0.13281 -1.96636 D73 2.06935 0.00016 0.00000 0.13242 0.13199 2.20133 D74 0.00145 0.00000 0.00000 -0.01290 -0.01290 -0.01145 D75 -2.16706 -0.00003 0.00000 -0.01256 -0.01257 -2.17963 D76 2.09800 -0.00003 0.00000 -0.01333 -0.01335 2.08464 D77 2.16996 0.00003 0.00000 -0.01320 -0.01319 2.15677 D78 0.00144 0.00000 0.00000 -0.01286 -0.01286 -0.01141 D79 -2.01668 0.00000 0.00000 -0.01364 -0.01364 -2.03033 D80 -2.09494 0.00002 0.00000 -0.01389 -0.01387 -2.10880 D81 2.01973 0.00000 0.00000 -0.01355 -0.01354 2.00620 D82 0.00160 0.00000 0.00000 -0.01432 -0.01432 -0.01272 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.303674 0.001800 NO RMS Displacement 0.039959 0.001200 NO Predicted change in Energy=-9.206044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608199 -0.301380 0.063645 2 6 0 1.190265 0.372923 -1.200510 3 1 0 0.847360 -0.274786 -1.995554 4 6 0 -0.279559 1.769120 1.235597 5 6 0 -0.275520 0.357827 1.233849 6 6 0 -0.618480 2.431246 0.069939 7 1 0 -0.482951 3.510361 0.016568 8 1 0 -0.471470 -1.380315 0.008698 9 1 0 0.197411 -0.182605 2.050167 10 1 0 0.190476 2.309782 2.053524 11 8 0 2.284973 2.207005 -0.464830 12 8 0 2.283042 -0.087779 -0.474349 13 6 0 1.196612 1.755206 -1.199150 14 1 0 0.850748 2.412208 -1.984753 15 6 0 -1.635544 1.842660 -0.885731 16 1 0 -1.474510 2.234323 -1.899224 17 1 0 -2.630311 2.203841 -0.590285 18 6 0 -1.636134 0.284751 -0.882875 19 1 0 -1.486952 -0.110185 -1.896808 20 1 0 -2.627021 -0.075070 -0.573576 21 6 0 3.035461 1.056730 -0.093248 22 1 0 4.007461 1.057941 -0.614641 23 1 0 3.190017 1.053271 0.991508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299401 0.000000 3 H 2.521837 1.081298 0.000000 4 C 2.401758 3.169285 3.985955 0.000000 5 C 1.383692 2.841630 3.477083 1.411299 0.000000 6 C 2.732652 3.020314 3.706421 1.382764 2.402368 7 H 3.814089 3.758252 4.488396 2.135258 3.385746 8 H 1.088951 2.701368 2.641692 3.385417 2.135539 9 H 2.146947 3.444019 4.098633 2.168007 1.087247 10 H 3.378707 3.916598 4.848352 1.087314 2.167752 11 O 3.865453 2.259086 3.251021 3.108058 3.586237 12 O 2.948615 1.390581 2.100052 3.597070 3.108495 13 C 3.013559 1.382299 2.208416 2.847327 3.168490 14 H 3.699733 2.211107 2.687017 3.473013 3.981000 15 C 2.560012 3.200689 3.446752 2.518757 2.923528 16 H 3.321617 3.324762 3.419940 3.386949 3.843821 17 H 3.285223 4.280355 4.495839 3.008133 3.504322 18 C 1.515289 2.845557 2.778287 2.920885 2.517366 19 H 2.156883 2.808152 2.342191 3.847278 3.389339 20 H 2.129063 3.894280 3.759420 3.490661 2.997289 21 C 3.891701 2.257957 3.190531 3.641798 3.634866 22 H 4.859232 2.957886 3.697204 4.723103 4.717097 23 H 4.137928 3.044146 4.021730 3.551053 3.542925 6 7 8 9 10 6 C 0.000000 7 H 1.088902 0.000000 8 H 3.814886 4.890696 0.000000 9 H 3.379230 4.270412 2.459574 0.000000 10 H 2.145640 2.458472 4.270398 2.492399 0.000000 11 O 2.960795 3.097077 4.548744 4.048871 3.277131 12 O 3.880795 4.564902 3.080798 3.275977 4.064144 13 C 2.315638 2.716519 3.751385 3.913001 3.449602 14 H 2.526016 2.643857 4.483898 4.841537 4.093181 15 C 1.514647 2.218973 3.541559 4.010102 3.491671 16 H 2.156193 2.506336 4.208546 4.922860 4.289765 17 H 2.129571 2.585812 4.226765 4.545671 3.867530 18 C 2.559475 3.541665 2.218961 3.490422 4.007455 19 H 3.328845 4.216323 2.505072 4.291962 4.926980 20 H 3.275662 4.219078 2.586331 3.856554 4.530724 21 C 3.907328 4.290874 4.271785 3.766258 3.777924 22 H 4.873803 5.155249 5.137554 4.812134 4.822404 23 H 4.153643 4.525317 4.504968 3.406440 3.421102 11 12 13 14 15 11 O 0.000000 12 O 2.294805 0.000000 13 C 1.388481 2.258818 0.000000 14 H 2.099828 3.253109 1.080947 0.000000 15 C 3.959843 4.387613 2.850787 2.777388 0.000000 16 H 4.023922 4.641295 2.802597 2.333621 1.098408 17 H 4.916886 5.422730 3.900940 3.755760 1.098772 18 C 4.386901 3.957980 3.207291 3.453229 1.557912 19 H 4.652672 4.029485 3.341845 3.440210 2.204079 20 H 5.417322 4.911082 4.285023 4.502538 2.181320 21 C 1.422828 1.421715 2.256603 3.191878 4.802500 22 H 2.075996 2.075085 2.954438 3.698119 5.703752 23 H 2.066670 2.067205 3.043905 4.022066 5.237671 16 17 18 19 20 16 H 0.000000 17 H 1.746461 0.000000 18 C 2.204522 2.181032 0.000000 19 H 2.344543 2.892920 1.098312 0.000000 20 H 2.901537 2.278974 1.098633 1.746979 0.000000 21 C 4.998812 5.802059 4.800340 5.006670 5.794427 22 H 5.752047 6.736000 5.702625 5.761688 6.730658 23 H 5.613290 6.140203 5.234087 5.618722 6.128667 21 22 23 21 C 0.000000 22 H 1.103012 0.000000 23 H 1.095716 1.802207 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 -1.090867 -1.364939 0.296144 2 6 0 0.754799 -0.693452 -0.899627 3 1 0 0.445637 -1.347240 -1.703483 4 6 0 -0.814820 0.713976 1.466766 5 6 0 -0.806926 -0.697281 1.474369 6 6 0 -1.108727 1.367629 0.284229 7 1 0 -0.974072 2.446775 0.229280 8 1 0 -0.949159 -2.443796 0.253721 9 1 0 -0.365501 -1.231084 2.312405 10 1 0 -0.379255 1.261242 2.299253 11 8 0 1.814348 1.148513 -0.132821 12 8 0 1.818957 -1.146281 -0.127467 13 6 0 0.757376 0.688825 -0.907016 14 1 0 0.441379 1.339766 -1.710052 15 6 0 -2.085256 0.769951 -0.707400 16 1 0 -1.884955 1.155592 -1.716191 17 1 0 -3.091988 1.130087 -0.454230 18 6 0 -2.081778 -0.787903 -0.694426 19 1 0 -1.891191 -1.188879 -1.699007 20 1 0 -3.083250 -1.148650 -0.422563 21 6 0 2.552493 0.002852 0.275885 22 1 0 3.544520 0.003586 -0.206315 23 1 0 2.663642 0.006789 1.365942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400680 0.9974554 0.9283533 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 648.5620754832 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003016 0.000530 -0.001162 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490421775 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 -0.000173511 0.000009408 0.000306563 2 6 0.000299106 -0.000065102 -0.000798217 3 1 -0.000258085 -0.000002607 0.000146931 4 6 -0.000134174 0.000135608 0.000014861 5 6 -0.000079115 -0.000231779 -0.000284543 6 6 0.000137470 0.000115163 -0.000026616 7 1 -0.000025015 0.000001554 0.000025465 8 1 0.000096210 0.000026353 -0.000050333 9 1 0.000157372 0.000008392 -0.000068472 10 1 0.000114266 -0.000000661 -0.000057037 11 8 0.000500877 0.000409212 0.000783944 12 8 -0.000122263 -0.000538461 0.000806621 13 6 -0.000552086 0.000045088 -0.000396563 14 1 -0.000139467 -0.000032658 0.000021203 15 6 0.000079088 -0.000096834 -0.000060811 16 1 0.000010445 -0.000023915 0.000011404 17 1 0.000020551 0.000024846 0.000029761 18 6 0.000337395 0.000054783 -0.000080008 19 1 0.000005166 0.000020705 -0.000000555 20 1 -0.000008042 -0.000020605 0.000039025 21 6 0.000050903 0.000157130 0.000176286 22 1 -0.000225511 0.000027582 -0.000316398 23 1 -0.000091581 -0.000023201 -0.000222512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806621 RMS 0.000243853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624370 RMS 0.000114125 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00022 0.00033 0.00196 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07198 0.07206 0.07503 Eigenvalues --- 0.07549 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09507 0.10037 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12667 0.14567 0.18627 0.18992 Eigenvalues --- 0.23388 0.25509 0.25891 0.25957 0.28656 Eigenvalues --- 0.29603 0.29901 0.30413 0.31513 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35265 0.35278 Eigenvalues --- 0.35973 0.36063 0.37397 0.38793 0.39099 Eigenvalues --- 0.41531 0.41664 0.43837 Eigenvectors required to have negative eigenvalues: R1 R13 D36 D32 D26 1 0.56188 0.56161 0.17483 -0.17467 0.15272 D67 R7 D43 D14 D58 1 -0.15208 -0.12435 -0.11773 0.11758 0.11206 RFO step: Lambda0=2.541691739D-09 Lambda=-5.61234333D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06148000 RMS(Int)= 0.02555783 Iteration 2 RMS(Cart)= 0.03429302 RMS(Int)= 0.00347828 Iteration 3 RMS(Cart)= 0.00164290 RMS(Int)= 0.00315225 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00315225 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00315225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34524 -0.00029 0.00000 0.07683 0.07637 4.42161 R2 2.61480 -0.00026 0.00000 -0.00708 -0.00737 2.60743 R3 2.05782 -0.00001 0.00000 -0.00027 -0.00027 2.05755 R4 2.86348 -0.00015 0.00000 -0.00461 -0.00396 2.85953 R5 2.04336 -0.00002 0.00000 -0.00099 -0.00099 2.04237 R6 2.62782 0.00027 0.00000 -0.00657 -0.00716 2.62066 R7 2.61217 0.00022 0.00000 0.00164 0.00134 2.61350 R8 2.66697 0.00019 0.00000 -0.00043 -0.00109 2.66588 R9 2.61305 -0.00005 0.00000 0.00492 0.00458 2.61763 R10 2.05473 0.00001 0.00000 -0.00121 -0.00121 2.05351 R11 2.05460 0.00001 0.00000 -0.00031 -0.00031 2.05429 R12 2.05773 0.00000 0.00000 0.00052 0.00052 2.05824 R13 4.37592 -0.00028 0.00000 -0.11370 -0.11390 4.26202 R14 2.86227 -0.00005 0.00000 0.00323 0.00396 2.86623 R15 2.62385 0.00062 0.00000 0.01942 0.02057 2.64442 R16 2.68876 -0.00004 0.00000 -0.01205 -0.01203 2.67673 R17 2.68665 0.00018 0.00000 0.00312 0.00174 2.68839 R18 2.04269 0.00001 0.00000 0.00329 0.00329 2.04599 R19 2.07569 -0.00002 0.00000 -0.00013 -0.00013 2.07556 R20 2.07638 0.00000 0.00000 -0.00086 -0.00086 2.07552 R21 2.94403 0.00001 0.00000 -0.00045 0.00134 2.94537 R22 2.07551 -0.00001 0.00000 0.00046 0.00046 2.07597 R23 2.07612 0.00002 0.00000 0.00107 0.00107 2.07718 R24 2.08439 -0.00005 0.00000 0.00848 0.00848 2.09287 R25 2.07060 -0.00023 0.00000 -0.00654 -0.00654 2.06407 A1 1.70842 -0.00003 0.00000 -0.03159 -0.03083 1.67760 A2 1.73616 -0.00004 0.00000 -0.00123 -0.00092 1.73523 A3 1.64460 -0.00005 0.00000 -0.01149 -0.01241 1.63219 A4 2.07660 0.00000 0.00000 0.00288 0.00192 2.07852 A5 2.10260 0.00002 0.00000 0.01261 0.01174 2.11434 A6 2.02296 0.00003 0.00000 0.00373 0.00442 2.02738 A7 1.55133 -0.00004 0.00000 -0.03424 -0.03399 1.51734 A8 1.80328 -0.00025 0.00000 -0.03402 -0.03073 1.77255 A9 1.87161 -0.00001 0.00000 -0.02384 -0.02348 1.84813 A10 2.02052 0.00004 0.00000 0.02646 0.02797 2.04849 A11 2.21578 0.00001 0.00000 0.02176 0.02148 2.23726 A12 1.90411 0.00010 0.00000 0.00434 -0.00281 1.90130 A13 2.06974 -0.00002 0.00000 -0.00600 -0.00555 2.06419 A14 2.09086 0.00003 0.00000 0.00118 0.00085 2.09172 A15 2.09669 -0.00002 0.00000 0.00201 0.00176 2.09845 A16 2.06777 0.00005 0.00000 0.00585 0.00639 2.07416 A17 2.09757 -0.00005 0.00000 -0.00220 -0.00246 2.09511 A18 2.09137 -0.00001 0.00000 -0.00208 -0.00244 2.08893 A19 2.07756 0.00001 0.00000 -0.00421 -0.00488 2.07268 A20 1.70125 -0.00005 0.00000 0.01101 0.01176 1.71301 A21 2.10644 -0.00003 0.00000 -0.00648 -0.00724 2.09920 A22 1.73645 0.00003 0.00000 0.00267 0.00288 1.73933 A23 2.02389 0.00004 0.00000 -0.00412 -0.00344 2.02045 A24 1.63794 -0.00005 0.00000 0.02237 0.02150 1.65945 A25 1.86347 -0.00029 0.00000 -0.01453 -0.03377 1.82970 A26 1.86416 -0.00025 0.00000 -0.01942 -0.04218 1.82198 A27 1.86386 0.00003 0.00000 0.02570 0.02556 1.88942 A28 1.90658 0.00001 0.00000 -0.01371 -0.01885 1.88773 A29 2.22133 -0.00003 0.00000 -0.01384 -0.01349 2.20784 A30 1.80243 -0.00013 0.00000 -0.02084 -0.01672 1.78571 A31 1.54086 0.00000 0.00000 0.02979 0.02959 1.57045 A32 2.02350 0.00007 0.00000 0.00711 0.00955 2.03304 A33 1.92321 0.00000 0.00000 -0.00150 -0.00137 1.92185 A34 1.88655 -0.00003 0.00000 -0.00159 -0.00149 1.88506 A35 1.96892 0.00001 0.00000 -0.00043 -0.00081 1.96811 A36 1.83757 0.00001 0.00000 0.00272 0.00266 1.84023 A37 1.93726 0.00000 0.00000 -0.00158 -0.00135 1.93591 A38 1.90485 0.00001 0.00000 0.00266 0.00266 1.90751 A39 1.96893 0.00006 0.00000 0.00038 -0.00012 1.96881 A40 1.92349 0.00000 0.00000 -0.00050 -0.00036 1.92313 A41 1.88525 -0.00005 0.00000 0.00278 0.00295 1.88820 A42 1.93675 -0.00002 0.00000 0.00120 0.00146 1.93821 A43 1.90538 -0.00002 0.00000 -0.00136 -0.00132 1.90405 A44 1.83863 0.00002 0.00000 -0.00268 -0.00276 1.83587 A45 1.87723 0.00042 0.00000 -0.00676 -0.02423 1.85300 A46 1.91822 -0.00019 0.00000 0.00511 0.00877 1.92699 A47 1.91293 -0.00014 0.00000 0.00189 0.00673 1.91966 A48 1.91829 -0.00017 0.00000 0.00486 0.00864 1.92693 A49 1.91504 -0.00015 0.00000 -0.01259 -0.00772 1.90732 A50 1.92162 0.00023 0.00000 0.00713 0.00686 1.92848 D1 3.04901 0.00000 0.00000 -0.02571 -0.02597 3.02304 D2 1.02016 -0.00001 0.00000 -0.04108 -0.04476 0.97540 D3 -0.99013 -0.00001 0.00000 -0.02078 -0.01965 -1.00978 D4 0.93251 0.00001 0.00000 -0.01958 -0.01948 0.91303 D5 -1.09634 0.00000 0.00000 -0.03495 -0.03826 -1.13460 D6 -3.10663 0.00001 0.00000 -0.01465 -0.01315 -3.11978 D7 -1.11234 0.00000 0.00000 -0.02062 -0.02111 -1.13345 D8 -3.14120 -0.00001 0.00000 -0.03598 -0.03990 3.10209 D9 1.13170 -0.00001 0.00000 -0.01569 -0.01479 1.11691 D10 1.14992 0.00004 0.00000 0.00324 0.00221 1.15213 D11 -1.74612 0.00007 0.00000 -0.00364 -0.00438 -1.75050 D12 2.99066 -0.00003 0.00000 -0.01671 -0.01707 2.97359 D13 0.09462 0.00001 0.00000 -0.02360 -0.02366 0.07097 D14 -0.58953 0.00011 0.00000 0.03343 0.03356 -0.55598 D15 2.79762 0.00015 0.00000 0.02654 0.02697 2.82458 D16 -1.21160 -0.00003 0.00000 -0.00597 -0.00611 -1.21771 D17 0.96385 0.00000 0.00000 -0.00450 -0.00456 0.95929 D18 2.96397 -0.00001 0.00000 -0.00641 -0.00639 2.95758 D19 0.56373 -0.00009 0.00000 -0.04774 -0.04800 0.51573 D20 2.73918 -0.00007 0.00000 -0.04627 -0.04645 2.69273 D21 -1.54388 -0.00007 0.00000 -0.04818 -0.04828 -1.59217 D22 -3.00361 0.00003 0.00000 0.00064 0.00054 -3.00307 D23 -0.82816 0.00006 0.00000 0.00211 0.00209 -0.82606 D24 1.17196 0.00005 0.00000 0.00020 0.00026 1.17222 D25 -2.05790 -0.00005 0.00000 -0.20954 -0.20635 -2.26425 D26 2.56228 0.00010 0.00000 -0.16054 -0.15863 2.40365 D27 -0.07100 -0.00014 0.00000 -0.25127 -0.24815 -0.31915 D28 -0.00460 -0.00001 0.00000 0.01891 0.01891 0.01431 D29 1.93370 -0.00015 0.00000 0.00118 0.00314 1.93684 D30 -1.76691 -0.00002 0.00000 -0.03604 -0.03568 -1.80259 D31 1.77561 -0.00007 0.00000 -0.03648 -0.03668 1.73893 D32 -2.56927 -0.00020 0.00000 -0.05420 -0.05245 -2.62172 D33 0.01330 -0.00008 0.00000 -0.09143 -0.09126 -0.07797 D34 -1.94655 0.00023 0.00000 0.06798 0.06651 -1.88004 D35 -0.00825 0.00010 0.00000 0.05025 0.05074 0.04249 D36 2.57432 0.00022 0.00000 0.01303 0.01192 2.58625 D37 0.00261 -0.00003 0.00000 -0.02240 -0.02239 -0.01979 D38 2.89954 -0.00007 0.00000 -0.01556 -0.01584 2.88370 D39 -2.89689 0.00003 0.00000 -0.00979 -0.00954 -2.90643 D40 0.00004 -0.00001 0.00000 -0.00295 -0.00298 -0.00294 D41 -2.98513 0.00000 0.00000 -0.01684 -0.01652 -3.00164 D42 -1.14815 0.00002 0.00000 -0.00817 -0.00737 -1.15552 D43 0.57986 -0.00007 0.00000 0.02372 0.02368 0.60353 D44 -0.08646 -0.00005 0.00000 -0.02962 -0.02956 -0.11601 D45 1.75052 -0.00003 0.00000 -0.02094 -0.02041 1.73011 D46 -2.80466 -0.00012 0.00000 0.01094 0.01064 -2.79402 D47 0.99801 -0.00001 0.00000 -0.01178 -0.01298 0.98503 D48 -1.01153 0.00003 0.00000 0.00249 0.00561 -1.00592 D49 -3.04075 -0.00004 0.00000 -0.01051 -0.00990 -3.05065 D50 3.11360 0.00000 0.00000 -0.01247 -0.01404 3.09956 D51 1.10406 0.00003 0.00000 0.00179 0.00455 1.10861 D52 -0.92516 -0.00003 0.00000 -0.01120 -0.01095 -0.93612 D53 -1.12521 0.00003 0.00000 -0.01130 -0.01213 -1.13735 D54 -3.13475 0.00007 0.00000 0.00297 0.00645 -3.12830 D55 1.11921 0.00001 0.00000 -0.01002 -0.00905 1.11016 D56 -2.72012 0.00007 0.00000 -0.03504 -0.03499 -2.75511 D57 1.56363 0.00007 0.00000 -0.03659 -0.03660 1.52703 D58 -0.54421 0.00007 0.00000 -0.03858 -0.03840 -0.58261 D59 0.83248 0.00000 0.00000 0.00433 0.00436 0.83684 D60 -1.16696 0.00000 0.00000 0.00277 0.00274 -1.16421 D61 3.00839 0.00000 0.00000 0.00079 0.00094 3.00933 D62 -0.95661 -0.00002 0.00000 -0.00944 -0.00931 -0.96592 D63 -2.95605 -0.00002 0.00000 -0.01100 -0.01093 -2.96697 D64 1.21930 -0.00002 0.00000 -0.01298 -0.01273 1.20657 D65 0.08396 -0.00001 0.00000 0.17216 0.17000 0.25395 D66 2.06266 -0.00004 0.00000 0.18569 0.18349 2.24614 D67 -2.56912 -0.00008 0.00000 0.21121 0.21145 -2.35767 D68 -0.12648 -0.00011 0.00000 -0.32489 -0.32337 -0.44985 D69 1.96153 -0.00018 0.00000 -0.32014 -0.32251 1.63902 D70 -2.20757 -0.00010 0.00000 -0.30686 -0.30385 -2.51142 D71 0.12159 0.00018 0.00000 0.35462 0.35286 0.47445 D72 -1.96636 0.00025 0.00000 0.34971 0.35190 -1.61446 D73 2.20133 0.00017 0.00000 0.34584 0.34285 2.54418 D74 -0.01145 0.00002 0.00000 0.04764 0.04759 0.03615 D75 -2.17963 -0.00002 0.00000 0.04709 0.04703 -2.13260 D76 2.08464 -0.00002 0.00000 0.05046 0.05033 2.13497 D77 2.15677 0.00003 0.00000 0.04412 0.04414 2.20091 D78 -0.01141 -0.00001 0.00000 0.04357 0.04358 0.03217 D79 -2.03033 -0.00001 0.00000 0.04694 0.04688 -1.98345 D80 -2.10880 0.00004 0.00000 0.04809 0.04817 -2.06063 D81 2.00620 0.00001 0.00000 0.04754 0.04761 2.05381 D82 -0.01272 0.00001 0.00000 0.05091 0.05091 0.03819 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.621164 0.001800 NO RMS Displacement 0.091938 0.001200 NO Predicted change in Energy=-5.508693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665547 -0.312879 0.079675 2 6 0 1.219429 0.374652 -1.124023 3 1 0 0.892611 -0.295558 -1.906379 4 6 0 -0.327821 1.759067 1.247935 5 6 0 -0.343818 0.348436 1.247141 6 6 0 -0.614142 2.419069 0.064228 7 1 0 -0.475910 3.498511 0.019489 8 1 0 -0.527061 -1.391555 0.026883 9 1 0 0.103716 -0.195530 2.075129 10 1 0 0.128622 2.294273 2.076228 11 8 0 2.249357 2.210605 -0.320437 12 8 0 2.248022 -0.059241 -0.301268 13 6 0 1.190659 1.757331 -1.115373 14 1 0 0.891332 2.400383 -1.933362 15 6 0 -1.627469 1.843392 -0.906482 16 1 0 -1.452603 2.241297 -1.915165 17 1 0 -2.621556 2.209199 -0.616177 18 6 0 -1.635020 0.284823 -0.916637 19 1 0 -1.431672 -0.104219 -1.923671 20 1 0 -2.644893 -0.071485 -0.668767 21 6 0 3.086477 1.080387 -0.152493 22 1 0 3.885740 1.074455 -0.919111 23 1 0 3.518722 1.081660 0.850596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.339813 0.000000 3 H 2.524395 1.080774 0.000000 4 C 2.402467 3.152265 3.957352 0.000000 5 C 1.379791 2.840219 3.447922 1.410722 0.000000 6 C 2.732475 2.992251 3.677335 1.385188 2.399975 7 H 3.816580 3.733670 4.469539 2.134637 3.383423 8 H 1.088810 2.737572 2.637078 3.384831 2.133114 9 H 2.141816 3.435768 4.060144 2.165854 1.087084 10 H 3.378487 3.887983 4.811659 1.086672 2.167226 11 O 3.876175 2.253270 3.261414 3.050496 3.556618 12 O 2.949294 1.386791 2.114086 3.513010 3.046539 13 C 3.026452 1.383006 2.220107 2.809094 3.149774 14 H 3.719944 2.205961 2.696076 3.466738 3.981417 15 C 2.558770 3.210818 3.453361 2.517481 2.919032 16 H 3.335065 3.354105 3.454814 3.391590 3.848701 17 H 3.266658 4.286798 4.504197 2.989774 3.481735 18 C 1.513196 2.863382 2.775851 2.927035 2.520552 19 H 2.154967 2.810177 2.332210 3.840496 3.382657 20 H 2.129846 3.916539 3.754441 3.520439 3.023571 21 C 4.009087 2.219864 3.127680 3.752231 3.776460 22 H 4.861737 2.764223 3.436634 4.787367 4.807173 23 H 4.477407 3.112191 4.048963 3.925896 3.951466 6 7 8 9 10 6 C 0.000000 7 H 1.089176 0.000000 8 H 3.811802 4.890340 0.000000 9 H 3.375674 4.267033 2.454316 0.000000 10 H 2.148352 2.458826 4.267911 2.489928 0.000000 11 O 2.896731 3.033370 4.561216 4.016467 3.201332 12 O 3.803628 4.492248 3.095776 3.203730 3.960224 13 C 2.255363 2.664033 3.764412 3.895436 3.406251 14 H 2.501433 2.624665 4.498133 4.840156 4.082867 15 C 1.516745 2.218768 3.542168 4.005523 3.490518 16 H 2.156992 2.505475 4.222060 4.927748 4.293518 17 H 2.129955 2.582672 4.214957 4.522494 3.849644 18 C 2.561112 3.542268 2.219921 3.493510 4.013174 19 H 3.314677 4.203454 2.506036 4.284409 4.917976 20 H 3.296072 4.233563 2.590700 3.885770 4.563354 21 C 3.941271 4.309002 4.381818 3.935369 3.897387 22 H 4.798321 5.077500 5.142852 4.988191 4.957414 23 H 4.414477 4.742257 4.812864 3.846163 3.803339 11 12 13 14 15 11 O 0.000000 12 O 2.269928 0.000000 13 C 1.399365 2.254045 0.000000 14 H 2.117021 3.248705 1.082690 0.000000 15 C 3.938030 4.359556 2.827169 2.776523 0.000000 16 H 4.030956 4.646693 2.803698 2.349398 1.098338 17 H 4.879883 5.381242 3.871222 3.756582 1.098317 18 C 4.376354 3.946526 3.192528 3.448446 1.558620 19 H 4.634518 4.021736 3.315922 3.416061 2.205947 20 H 5.411372 4.906711 4.272643 4.496022 2.181379 21 C 1.416463 1.422636 2.231483 3.119702 4.834456 22 H 2.080143 2.085454 2.787168 3.428304 5.566588 23 H 2.063280 2.059885 3.121129 4.048782 5.490979 16 17 18 19 20 16 H 0.000000 17 H 1.747813 0.000000 18 C 2.204115 2.183289 0.000000 19 H 2.345625 2.911575 1.098555 0.000000 20 H 2.885138 2.281409 1.099199 1.745783 0.000000 21 C 5.005793 5.837024 4.848646 4.995401 5.868726 22 H 5.554417 6.612436 5.576945 5.538347 6.635135 23 H 5.805882 6.412939 5.506280 5.797351 6.452004 21 22 23 21 C 0.000000 22 H 1.107502 0.000000 23 H 1.092258 1.807379 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 -1.150156 -1.371196 0.256353 2 6 0 0.769639 -0.677580 -0.887329 3 1 0 0.453833 -1.325779 -1.692423 4 6 0 -0.817193 0.669241 1.480119 5 6 0 -0.848483 -0.740722 1.446024 6 6 0 -1.068744 1.359617 0.305876 7 1 0 -0.917798 2.438159 0.289538 8 1 0 -1.022200 -2.449874 0.181589 9 1 0 -0.426245 -1.308725 2.271154 10 1 0 -0.374338 1.179944 2.330952 11 8 0 1.800488 1.127475 -0.017644 12 8 0 1.774061 -1.142046 -0.051508 13 6 0 0.755690 0.704769 -0.847065 14 1 0 0.482454 1.369905 -1.656481 15 6 0 -2.065430 0.818090 -0.701041 16 1 0 -1.862860 1.237160 -1.695874 17 1 0 -3.061964 1.188400 -0.425196 18 6 0 -2.089666 -0.739641 -0.747750 19 1 0 -1.867206 -1.107621 -1.758653 20 1 0 -3.108835 -1.090047 -0.531540 21 6 0 2.621157 -0.015785 0.143062 22 1 0 3.437909 -0.013122 -0.604915 23 1 0 3.029964 -0.042598 1.155576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9672606 0.9965190 0.9245003 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 649.4918566269 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.014616 0.000667 0.005916 Ang= -1.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490045782 A.U. after 12 cycles NFock= 12 Conv=0.97D-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 0.000927579 -0.000608684 -0.001281698 2 6 -0.005473201 -0.001449454 0.000269653 3 1 0.000296367 0.000121497 -0.000414608 4 6 0.000011921 0.000337986 -0.000650205 5 6 -0.000326643 0.000229097 0.001397091 6 6 -0.000717641 -0.000134169 0.000664537 7 1 0.000271952 -0.000093460 -0.000268862 8 1 -0.000485639 -0.000081080 0.000140979 9 1 0.000015776 -0.000000647 -0.000014744 10 1 0.000246413 -0.000027006 -0.000057511 11 8 0.001372620 0.002007910 -0.000790857 12 8 0.006507050 -0.001215684 -0.001103700 13 6 0.001178392 0.001653991 -0.001523167 14 1 -0.000373562 0.000159574 0.000276714 15 6 0.000938640 -0.000282985 -0.000059394 16 1 -0.000044148 -0.000099243 0.000041661 17 1 0.000002801 -0.000035557 0.000146431 18 6 -0.000630417 0.000502509 -0.000010510 19 1 0.000105917 0.000117120 0.000111987 20 1 0.000173372 -0.000010752 0.000005903 21 6 -0.001407316 -0.001189148 0.002534999 22 1 -0.001957159 -0.000371836 0.000100672 23 1 -0.000633076 0.000470020 0.000484628 ------------------------------------------------------------------- Cartesian Forces: Max 0.006507050 RMS 0.001285498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003496259 RMS 0.000548785 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00032 0.00154 0.00274 0.00426 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02300 Eigenvalues --- 0.02372 0.02528 0.02831 0.03217 0.03495 Eigenvalues --- 0.03607 0.04080 0.04362 0.04638 0.05186 Eigenvalues --- 0.05188 0.05470 0.07197 0.07203 0.07503 Eigenvalues --- 0.07548 0.07929 0.08523 0.09184 0.09381 Eigenvalues --- 0.09510 0.09992 0.10655 0.10956 0.11801 Eigenvalues --- 0.11870 0.12563 0.14557 0.18552 0.18961 Eigenvalues --- 0.22759 0.25297 0.25517 0.25887 0.28521 Eigenvalues --- 0.28655 0.29879 0.30408 0.31509 0.31813 Eigenvalues --- 0.31909 0.32727 0.33949 0.35260 0.35275 Eigenvalues --- 0.35972 0.36063 0.36971 0.38790 0.39047 Eigenvalues --- 0.41455 0.41523 0.43833 Eigenvectors required to have negative eigenvalues: R13 R1 D32 D36 D67 1 -0.56440 -0.55929 0.17562 -0.17399 0.15703 D26 R7 D43 D14 D31 1 -0.15337 0.12363 0.11781 -0.11766 0.11236 RFO step: Lambda0=9.317271094D-06 Lambda=-1.35102224D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04780212 RMS(Int)= 0.00267525 Iteration 2 RMS(Cart)= 0.00325560 RMS(Int)= 0.00087933 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00087932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42161 -0.00025 0.00000 -0.05995 -0.06009 4.36151 R2 2.60743 0.00116 0.00000 0.00575 0.00567 2.61309 R3 2.05755 0.00001 0.00000 0.00021 0.00021 2.05777 R4 2.85953 0.00013 0.00000 0.00243 0.00260 2.86212 R5 2.04237 0.00014 0.00000 0.00093 0.00093 2.04329 R6 2.62066 0.00350 0.00000 0.01401 0.01372 2.63437 R7 2.61350 0.00189 0.00000 0.00121 0.00117 2.61467 R8 2.66588 0.00041 0.00000 0.00210 0.00188 2.66776 R9 2.61763 -0.00026 0.00000 -0.00446 -0.00459 2.61304 R10 2.05351 0.00005 0.00000 0.00078 0.00078 2.05429 R11 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R12 2.05824 -0.00005 0.00000 -0.00054 -0.00054 2.05770 R13 4.26202 -0.00034 0.00000 0.08119 0.08116 4.34318 R14 2.86623 -0.00039 0.00000 -0.00428 -0.00405 2.86218 R15 2.64442 0.00061 0.00000 -0.01164 -0.01118 2.63323 R16 2.67673 0.00047 0.00000 0.00948 0.00956 2.68629 R17 2.68839 -0.00122 0.00000 -0.00443 -0.00493 2.68346 R18 2.04599 -0.00001 0.00000 -0.00229 -0.00229 2.04370 R19 2.07556 -0.00008 0.00000 -0.00026 -0.00026 2.07530 R20 2.07552 0.00002 0.00000 0.00084 0.00084 2.07635 R21 2.94537 -0.00018 0.00000 -0.00268 -0.00216 2.94321 R22 2.07597 -0.00013 0.00000 -0.00031 -0.00031 2.07565 R23 2.07718 -0.00015 0.00000 -0.00095 -0.00095 2.07624 R24 2.09287 -0.00148 0.00000 -0.00645 -0.00645 2.08643 R25 2.06407 0.00019 0.00000 0.00289 0.00289 2.06696 A1 1.67760 0.00008 0.00000 0.01888 0.01910 1.69670 A2 1.73523 0.00018 0.00000 0.00234 0.00242 1.73766 A3 1.63219 -0.00010 0.00000 0.00665 0.00640 1.63859 A4 2.07852 0.00012 0.00000 -0.00044 -0.00080 2.07773 A5 2.11434 -0.00032 0.00000 -0.00591 -0.00619 2.10815 A6 2.02738 0.00014 0.00000 -0.00435 -0.00418 2.02320 A7 1.51734 0.00036 0.00000 0.02441 0.02458 1.54192 A8 1.77255 0.00059 0.00000 0.01772 0.01844 1.79098 A9 1.84813 0.00004 0.00000 0.01846 0.01861 1.86674 A10 2.04849 0.00029 0.00000 -0.01724 -0.01704 2.03145 A11 2.23726 -0.00024 0.00000 -0.01393 -0.01437 2.22289 A12 1.90130 -0.00047 0.00000 0.00193 -0.00031 1.90099 A13 2.06419 0.00027 0.00000 0.00430 0.00443 2.06862 A14 2.09172 -0.00014 0.00000 -0.00156 -0.00165 2.09007 A15 2.09845 -0.00011 0.00000 -0.00133 -0.00140 2.09705 A16 2.07416 -0.00025 0.00000 -0.00485 -0.00469 2.06947 A17 2.09511 0.00009 0.00000 0.00115 0.00105 2.09616 A18 2.08893 0.00014 0.00000 0.00153 0.00140 2.09033 A19 2.07268 0.00007 0.00000 0.00476 0.00448 2.07717 A20 1.71301 0.00021 0.00000 -0.01192 -0.01167 1.70134 A21 2.09920 -0.00010 0.00000 0.00481 0.00451 2.10372 A22 1.73933 -0.00027 0.00000 -0.00477 -0.00471 1.73462 A23 2.02045 0.00010 0.00000 0.00323 0.00334 2.02380 A24 1.65945 -0.00011 0.00000 -0.01175 -0.01197 1.64747 A25 1.82970 -0.00053 0.00000 0.02343 0.01839 1.84809 A26 1.82198 -0.00070 0.00000 0.03391 0.02726 1.84923 A27 1.88942 -0.00025 0.00000 -0.01974 -0.01982 1.86959 A28 1.88773 0.00035 0.00000 0.01618 0.01461 1.90234 A29 2.20784 -0.00009 0.00000 0.01220 0.01198 2.21983 A30 1.78571 -0.00031 0.00000 -0.00274 -0.00142 1.78429 A31 1.57045 0.00014 0.00000 -0.02224 -0.02223 1.54822 A32 2.03304 -0.00004 0.00000 -0.00207 -0.00185 2.03119 A33 1.92185 -0.00004 0.00000 0.00210 0.00210 1.92395 A34 1.88506 -0.00020 0.00000 -0.00086 -0.00084 1.88422 A35 1.96811 0.00041 0.00000 0.00150 0.00147 1.96958 A36 1.84023 0.00011 0.00000 -0.00134 -0.00135 1.83888 A37 1.93591 -0.00014 0.00000 0.00046 0.00050 1.93641 A38 1.90751 -0.00016 0.00000 -0.00215 -0.00217 1.90534 A39 1.96881 0.00003 0.00000 0.00054 0.00044 1.96925 A40 1.92313 -0.00003 0.00000 -0.00129 -0.00126 1.92187 A41 1.88820 -0.00004 0.00000 -0.00117 -0.00114 1.88706 A42 1.93821 -0.00001 0.00000 -0.00134 -0.00129 1.93692 A43 1.90405 0.00002 0.00000 0.00158 0.00159 1.90564 A44 1.83587 0.00005 0.00000 0.00182 0.00180 1.83767 A45 1.85300 0.00214 0.00000 0.02517 0.02040 1.87340 A46 1.92699 -0.00120 0.00000 -0.01196 -0.01087 1.91612 A47 1.91966 -0.00045 0.00000 -0.00854 -0.00737 1.91229 A48 1.92693 -0.00157 0.00000 -0.01375 -0.01259 1.91434 A49 1.90732 0.00005 0.00000 0.00683 0.00807 1.91539 A50 1.92848 0.00106 0.00000 0.00303 0.00291 1.93140 D1 3.02304 0.00026 0.00000 0.01310 0.01296 3.03599 D2 0.97540 -0.00013 0.00000 0.02496 0.02386 0.99926 D3 -1.00978 0.00013 0.00000 0.00930 0.00965 -1.00013 D4 0.91303 0.00008 0.00000 0.00816 0.00814 0.92118 D5 -1.13460 -0.00032 0.00000 0.02003 0.01905 -1.11556 D6 -3.11978 -0.00006 0.00000 0.00436 0.00484 -3.11494 D7 -1.13345 -0.00007 0.00000 0.01081 0.01063 -1.12282 D8 3.10209 -0.00047 0.00000 0.02268 0.02154 3.12363 D9 1.11691 -0.00020 0.00000 0.00701 0.00733 1.12425 D10 1.15213 -0.00016 0.00000 -0.00191 -0.00221 1.14992 D11 -1.75050 -0.00008 0.00000 0.00809 0.00787 -1.74263 D12 2.97359 0.00013 0.00000 0.01208 0.01200 2.98559 D13 0.07097 0.00021 0.00000 0.02208 0.02207 0.09304 D14 -0.55598 -0.00003 0.00000 -0.02045 -0.02042 -0.57640 D15 2.82458 0.00005 0.00000 -0.01045 -0.01034 2.81424 D16 -1.21771 0.00003 0.00000 -0.00531 -0.00535 -1.22306 D17 0.95929 0.00001 0.00000 -0.00766 -0.00768 0.95162 D18 2.95758 0.00002 0.00000 -0.00683 -0.00683 2.95075 D19 0.51573 0.00001 0.00000 0.02015 0.02008 0.53580 D20 2.69273 -0.00001 0.00000 0.01780 0.01775 2.71048 D21 -1.59217 0.00000 0.00000 0.01863 0.01859 -1.57357 D22 -3.00307 -0.00014 0.00000 -0.01064 -0.01064 -3.01371 D23 -0.82606 -0.00017 0.00000 -0.01299 -0.01297 -0.83903 D24 1.17222 -0.00015 0.00000 -0.01216 -0.01213 1.16010 D25 -2.26425 0.00143 0.00000 0.10934 0.11009 -2.15416 D26 2.40365 0.00064 0.00000 0.07588 0.07646 2.48011 D27 -0.31915 0.00158 0.00000 0.13857 0.13929 -0.17986 D28 0.01431 0.00004 0.00000 -0.00949 -0.00949 0.00482 D29 1.93684 -0.00027 0.00000 -0.01430 -0.01377 1.92307 D30 -1.80259 0.00011 0.00000 0.03083 0.03114 -1.77146 D31 1.73893 0.00045 0.00000 0.03294 0.03276 1.77169 D32 -2.62172 0.00014 0.00000 0.02812 0.02847 -2.59325 D33 -0.07797 0.00052 0.00000 0.07326 0.07338 -0.00459 D34 -1.88004 -0.00046 0.00000 -0.03886 -0.03911 -1.91915 D35 0.04249 -0.00077 0.00000 -0.04368 -0.04340 -0.00090 D36 2.58625 -0.00039 0.00000 0.00145 0.00151 2.58776 D37 -0.01979 0.00018 0.00000 0.02077 0.02077 0.00099 D38 2.88370 0.00009 0.00000 0.01076 0.01068 2.89439 D39 -2.90643 0.00011 0.00000 0.01485 0.01491 -2.89152 D40 -0.00294 0.00002 0.00000 0.00483 0.00482 0.00188 D41 -3.00164 -0.00004 0.00000 0.01230 0.01239 -2.98925 D42 -1.15552 -0.00021 0.00000 0.00083 0.00103 -1.15449 D43 0.60353 -0.00023 0.00000 -0.01927 -0.01930 0.58423 D44 -0.11601 0.00003 0.00000 0.01822 0.01825 -0.09777 D45 1.73011 -0.00015 0.00000 0.00676 0.00689 1.73700 D46 -2.79402 -0.00017 0.00000 -0.01335 -0.01344 -2.80747 D47 0.98503 0.00006 0.00000 0.00764 0.00729 0.99231 D48 -1.00592 -0.00010 0.00000 -0.00162 -0.00081 -1.00673 D49 -3.05065 -0.00005 0.00000 0.00626 0.00653 -3.04412 D50 3.09956 0.00012 0.00000 0.00795 0.00749 3.10705 D51 1.10861 -0.00004 0.00000 -0.00131 -0.00061 1.10800 D52 -0.93612 0.00001 0.00000 0.00657 0.00673 -0.92939 D53 -1.13735 0.00014 0.00000 0.00760 0.00732 -1.13003 D54 -3.12830 -0.00001 0.00000 -0.00166 -0.00078 -3.12908 D55 1.11016 0.00004 0.00000 0.00623 0.00656 1.11672 D56 -2.75511 0.00001 0.00000 0.01524 0.01524 -2.73986 D57 1.52703 0.00001 0.00000 0.01620 0.01620 1.54323 D58 -0.58261 0.00009 0.00000 0.01854 0.01859 -0.56402 D59 0.83684 -0.00018 0.00000 -0.01580 -0.01580 0.82103 D60 -1.16421 -0.00017 0.00000 -0.01483 -0.01484 -1.17906 D61 3.00933 -0.00010 0.00000 -0.01250 -0.01246 2.99687 D62 -0.96592 0.00016 0.00000 -0.00500 -0.00496 -0.97088 D63 -2.96697 0.00017 0.00000 -0.00404 -0.00400 -2.97097 D64 1.20657 0.00024 0.00000 -0.00170 -0.00161 1.20496 D65 0.25395 -0.00054 0.00000 -0.07272 -0.07291 0.18104 D66 2.24614 -0.00082 0.00000 -0.08985 -0.09021 2.15593 D67 -2.35767 -0.00084 0.00000 -0.11744 -0.11696 -2.47463 D68 -0.44985 0.00074 0.00000 0.15882 0.15907 -0.29078 D69 1.63902 -0.00053 0.00000 0.15075 0.15000 1.78902 D70 -2.51142 -0.00030 0.00000 0.14091 0.14172 -2.36970 D71 0.47445 -0.00135 0.00000 -0.18367 -0.18408 0.29037 D72 -1.61446 -0.00032 0.00000 -0.17677 -0.17611 -1.79057 D73 2.54418 -0.00066 0.00000 -0.17619 -0.17688 2.36731 D74 0.03615 -0.00009 0.00000 -0.01833 -0.01832 0.01782 D75 -2.13260 -0.00005 0.00000 -0.01599 -0.01600 -2.14860 D76 2.13497 -0.00011 0.00000 -0.01837 -0.01839 2.11657 D77 2.20091 0.00006 0.00000 -0.01409 -0.01407 2.18684 D78 0.03217 0.00009 0.00000 -0.01176 -0.01175 0.02042 D79 -1.98345 0.00003 0.00000 -0.01413 -0.01414 -1.99759 D80 -2.06063 0.00001 0.00000 -0.01673 -0.01671 -2.07734 D81 2.05381 0.00004 0.00000 -0.01440 -0.01439 2.03942 D82 0.03819 -0.00002 0.00000 -0.01678 -0.01678 0.02141 Item Value Threshold Converged? Maximum Force 0.003496 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.308523 0.001800 NO RMS Displacement 0.047544 0.001200 NO Predicted change in Energy=-8.499600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633511 -0.304920 0.069396 2 6 0 1.198723 0.368847 -1.161815 3 1 0 0.868851 -0.288856 -1.954118 4 6 0 -0.301683 1.767054 1.239491 5 6 0 -0.308386 0.355351 1.240056 6 6 0 -0.621829 2.428396 0.068098 7 1 0 -0.481288 3.506880 0.015162 8 1 0 -0.499869 -1.384322 0.016615 9 1 0 0.155091 -0.186242 2.060802 10 1 0 0.168529 2.304622 2.059050 11 8 0 2.262962 2.208497 -0.390892 12 8 0 2.267577 -0.080673 -0.387955 13 6 0 1.196933 1.752468 -1.163754 14 1 0 0.868180 2.404585 -1.961413 15 6 0 -1.636393 1.844156 -0.892809 16 1 0 -1.476233 2.243314 -1.903289 17 1 0 -2.631427 2.201111 -0.593207 18 6 0 -1.633303 0.286709 -0.902363 19 1 0 -1.450945 -0.099956 -1.914141 20 1 0 -2.632882 -0.078017 -0.628590 21 6 0 3.061211 1.064940 -0.115567 22 1 0 3.951408 1.064505 -0.768687 23 1 0 3.355459 1.068625 0.937891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308013 0.000000 3 H 2.520310 1.081265 0.000000 4 C 2.402563 3.157921 3.974425 0.000000 5 C 1.382790 2.835585 3.464627 1.411718 0.000000 6 C 2.733342 3.011451 3.700668 1.382761 2.401926 7 H 3.815224 3.748995 4.484256 2.135003 3.385616 8 H 1.088924 2.710630 2.637656 3.386130 2.135401 9 H 2.145151 3.432572 4.079162 2.167616 1.087087 10 H 3.378121 3.896472 4.829296 1.087086 2.167454 11 O 3.862472 2.260805 3.259447 3.070899 3.564544 12 O 2.945466 1.394050 2.110129 3.558619 3.078332 13 C 3.017289 1.383623 2.213440 2.832252 3.161681 14 H 3.704144 2.211978 2.693451 3.467104 3.979080 15 C 2.559324 3.207302 3.457219 2.516763 2.920488 16 H 3.330940 3.349448 3.451649 3.388725 3.848231 17 H 3.272752 4.283755 4.505991 2.995813 3.487721 18 C 1.514571 2.845072 2.774570 2.924410 2.519936 19 H 2.155140 2.794013 2.327817 3.840823 3.385513 20 H 2.129825 3.894255 3.750149 3.511197 3.013789 21 C 3.944832 2.246784 3.165355 3.692993 3.700732 22 H 4.857900 2.866315 3.569173 4.755537 4.762751 23 H 4.307295 3.090301 4.048418 3.735432 3.744840 6 7 8 9 10 6 C 0.000000 7 H 1.088890 0.000000 8 H 3.815016 4.891238 0.000000 9 H 3.377988 4.269517 2.458266 0.000000 10 H 2.145665 2.458692 4.269263 2.490901 0.000000 11 O 2.929342 3.062937 4.550566 4.023518 3.224610 12 O 3.853840 4.537544 3.085764 3.235762 4.010420 13 C 2.298311 2.698932 3.756576 3.904074 3.427675 14 H 2.517858 2.634951 4.487758 4.837261 4.082111 15 C 1.514602 2.218858 3.541442 4.006962 3.490450 16 H 2.156531 2.503391 4.218893 4.927268 4.290586 17 H 2.127785 2.588097 4.215537 4.528565 3.858100 18 C 2.559629 3.540974 2.218454 3.493191 4.011052 19 H 3.318022 4.203773 2.506384 4.288002 4.918428 20 H 3.288133 4.230279 2.583112 3.875221 4.555028 21 C 3.931607 4.304586 4.324078 3.840257 3.825361 22 H 4.845091 5.121368 5.140751 4.897183 4.883049 23 H 4.292358 4.638658 4.661464 3.616348 3.597390 11 12 13 14 15 11 O 0.000000 12 O 2.289177 0.000000 13 C 1.393447 2.260210 0.000000 14 H 2.109598 3.257391 1.081479 0.000000 15 C 3.948371 4.381875 2.847728 2.780087 0.000000 16 H 4.033625 4.659750 2.816675 2.350672 1.098202 17 H 4.898574 5.408226 3.896556 3.763063 1.098759 18 C 4.374443 3.951766 3.197970 3.444475 1.557480 19 H 4.630588 4.019580 3.317501 3.413693 2.203879 20 H 5.408691 4.906365 4.278383 4.494126 2.181181 21 C 1.421524 1.420027 2.246535 3.164045 4.824807 22 H 2.074198 2.071636 2.866444 3.567171 5.643295 23 H 2.063619 2.064519 3.089302 4.046889 5.373220 16 17 18 19 20 16 H 0.000000 17 H 1.747160 0.000000 18 C 2.203367 2.181001 0.000000 19 H 2.343431 2.904017 1.098389 0.000000 20 H 2.889856 2.279403 1.098697 1.746454 0.000000 21 C 5.017261 5.824531 4.823189 4.995137 5.830287 22 H 5.668880 6.682543 5.640198 5.643886 6.684150 23 H 5.726905 6.282483 5.374539 5.709744 6.295147 21 22 23 21 C 0.000000 22 H 1.104090 0.000000 23 H 1.093787 1.807645 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 -1.111451 -1.367238 0.286421 2 6 0 0.756962 -0.693836 -0.889372 3 1 0 0.450232 -1.350626 -1.691667 4 6 0 -0.812923 0.703505 1.467611 5 6 0 -0.820678 -0.708192 1.466767 6 6 0 -1.097727 1.366069 0.287812 7 1 0 -0.954886 2.444489 0.239988 8 1 0 -0.977096 -2.446697 0.236698 9 1 0 -0.382126 -1.250822 2.300423 10 1 0 -0.366812 1.240032 2.301206 11 8 0 1.799237 1.144361 -0.085673 12 8 0 1.802082 -1.144814 -0.084562 13 6 0 0.756247 0.689787 -0.890178 14 1 0 0.451757 1.342820 -1.696670 15 6 0 -2.083797 0.783402 -0.703240 16 1 0 -1.893467 1.183282 -1.708187 17 1 0 -3.087010 1.140863 -0.432953 18 6 0 -2.081569 -0.774039 -0.714034 19 1 0 -1.869590 -1.159997 -1.720294 20 1 0 -3.089091 -1.138233 -0.470316 21 6 0 2.588136 -0.000032 0.212208 22 1 0 3.497297 -0.000598 -0.414244 23 1 0 2.851036 0.002549 1.273926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9519554 0.9974587 0.9261640 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 648.8536429286 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.011207 -0.001150 -0.004402 Ang= 1.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490574807 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 0.000142565 0.000145262 0.000161550 2 6 0.001249528 0.000390953 0.000406302 3 1 0.000028942 0.000030110 -0.000001064 4 6 0.000130175 -0.000055741 0.000021899 5 6 -0.000070773 -0.000035906 -0.000301013 6 6 -0.000127001 0.000011871 0.000129664 7 1 0.000027894 0.000008324 0.000009717 8 1 0.000027136 0.000004068 0.000059182 9 1 -0.000004059 0.000002790 0.000014663 10 1 -0.000000068 -0.000007983 -0.000003528 11 8 -0.000184632 -0.000504785 0.000061332 12 8 -0.001416870 -0.000187191 0.000112952 13 6 0.000244797 -0.000357336 0.000120240 14 1 -0.000103650 -0.000010580 0.000071825 15 6 -0.000058243 0.000037429 0.000002603 16 1 0.000048300 0.000021655 -0.000011186 17 1 -0.000001641 0.000008378 -0.000070080 18 6 0.000041382 -0.000070583 0.000015039 19 1 -0.000043002 -0.000006213 -0.000015040 20 1 -0.000005617 -0.000011434 0.000031234 21 6 -0.000225612 0.000586388 -0.000923516 22 1 0.000439564 0.000149959 0.000207070 23 1 -0.000139117 -0.000149435 -0.000099845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416870 RMS 0.000300998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001060324 RMS 0.000141578 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00033 0.00180 0.00329 0.00470 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02301 Eigenvalues --- 0.02383 0.02529 0.02833 0.03217 0.03508 Eigenvalues --- 0.03610 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07199 0.07206 0.07504 Eigenvalues --- 0.07549 0.07938 0.08524 0.09192 0.09455 Eigenvalues --- 0.09535 0.10076 0.10657 0.10967 0.11803 Eigenvalues --- 0.11868 0.12640 0.14565 0.18600 0.18983 Eigenvalues --- 0.23132 0.25512 0.25764 0.25891 0.28657 Eigenvalues --- 0.29201 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31971 0.32736 0.33958 0.35263 0.35277 Eigenvalues --- 0.35972 0.36064 0.37261 0.38792 0.39083 Eigenvalues --- 0.41529 0.41595 0.43839 Eigenvectors required to have negative eigenvalues: R13 R1 D36 D32 D67 1 -0.56514 -0.55852 -0.17499 0.17404 0.15751 D26 R7 D43 D14 D58 1 -0.15542 0.12391 0.11833 -0.11693 -0.11275 RFO step: Lambda0=7.137019356D-07 Lambda=-2.57250101D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00815870 RMS(Int)= 0.00004811 Iteration 2 RMS(Cart)= 0.00005715 RMS(Int)= 0.00001513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36151 -0.00004 0.00000 -0.02051 -0.02052 4.34100 R2 2.61309 -0.00026 0.00000 0.00050 0.00051 2.61360 R3 2.05777 0.00000 0.00000 0.00003 0.00003 2.05780 R4 2.86212 -0.00001 0.00000 0.00060 0.00059 2.86272 R5 2.04329 -0.00003 0.00000 0.00046 0.00046 2.04376 R6 2.63437 -0.00106 0.00000 -0.00164 -0.00164 2.63273 R7 2.61467 -0.00038 0.00000 -0.00050 -0.00051 2.61416 R8 2.66776 -0.00008 0.00000 -0.00057 -0.00056 2.66720 R9 2.61304 -0.00001 0.00000 -0.00051 -0.00050 2.61254 R10 2.05429 -0.00001 0.00000 0.00003 0.00003 2.05433 R11 2.05430 0.00001 0.00000 -0.00003 -0.00003 2.05426 R12 2.05770 0.00001 0.00000 0.00004 0.00004 2.05775 R13 4.34318 0.00002 0.00000 0.01364 0.01364 4.35682 R14 2.86218 0.00000 0.00000 -0.00034 -0.00034 2.86184 R15 2.63323 -0.00050 0.00000 -0.00271 -0.00271 2.63052 R16 2.68629 -0.00051 0.00000 -0.00209 -0.00209 2.68420 R17 2.68346 0.00022 0.00000 0.00130 0.00130 2.68476 R18 2.04370 -0.00003 0.00000 -0.00040 -0.00040 2.04330 R19 2.07530 0.00002 0.00000 0.00032 0.00032 2.07562 R20 2.07635 -0.00001 0.00000 0.00002 0.00002 2.07637 R21 2.94321 0.00001 0.00000 0.00034 0.00033 2.94354 R22 2.07565 0.00001 0.00000 -0.00018 -0.00018 2.07547 R23 2.07624 0.00002 0.00000 -0.00002 -0.00002 2.07621 R24 2.08643 0.00023 0.00000 0.00089 0.00089 2.08731 R25 2.06696 -0.00014 0.00000 -0.00044 -0.00044 2.06652 A1 1.69670 -0.00004 0.00000 0.00397 0.00399 1.70069 A2 1.73766 0.00000 0.00000 -0.00092 -0.00092 1.73674 A3 1.63859 0.00005 0.00000 0.00725 0.00725 1.64584 A4 2.07773 -0.00002 0.00000 -0.00101 -0.00101 2.07671 A5 2.10815 0.00004 0.00000 -0.00338 -0.00344 2.10471 A6 2.02320 -0.00002 0.00000 0.00016 0.00016 2.02335 A7 1.54192 0.00005 0.00000 0.00665 0.00667 1.54859 A8 1.79098 -0.00029 0.00000 -0.00432 -0.00431 1.78667 A9 1.86674 -0.00002 0.00000 0.00370 0.00369 1.87043 A10 2.03145 -0.00009 0.00000 0.00003 0.00003 2.03148 A11 2.22289 -0.00005 0.00000 -0.00404 -0.00407 2.21881 A12 1.90099 0.00025 0.00000 0.00027 0.00027 1.90126 A13 2.06862 -0.00005 0.00000 0.00088 0.00087 2.06949 A14 2.09007 0.00001 0.00000 0.00007 0.00008 2.09015 A15 2.09705 0.00003 0.00000 -0.00054 -0.00054 2.09651 A16 2.06947 0.00005 0.00000 -0.00110 -0.00111 2.06836 A17 2.09616 -0.00002 0.00000 0.00082 0.00083 2.09699 A18 2.09033 -0.00003 0.00000 0.00006 0.00007 2.09040 A19 2.07717 -0.00001 0.00000 0.00017 0.00016 2.07733 A20 1.70134 -0.00009 0.00000 -0.00427 -0.00425 1.69709 A21 2.10372 0.00005 0.00000 0.00352 0.00347 2.10719 A22 1.73462 0.00003 0.00000 0.00070 0.00070 1.73532 A23 2.02380 -0.00002 0.00000 0.00025 0.00025 2.02405 A24 1.64747 0.00002 0.00000 -0.00572 -0.00572 1.64175 A25 1.84809 -0.00009 0.00000 -0.00065 -0.00067 1.84742 A26 1.84923 -0.00021 0.00000 -0.00187 -0.00188 1.84735 A27 1.86959 0.00007 0.00000 -0.00332 -0.00334 1.86626 A28 1.90234 -0.00001 0.00000 -0.00014 -0.00015 1.90219 A29 2.21983 0.00003 0.00000 0.00314 0.00311 2.22294 A30 1.78429 -0.00014 0.00000 0.00086 0.00088 1.78517 A31 1.54822 -0.00002 0.00000 -0.00621 -0.00620 1.54202 A32 2.03119 0.00002 0.00000 0.00205 0.00204 2.03323 A33 1.92395 0.00001 0.00000 -0.00129 -0.00127 1.92268 A34 1.88422 0.00003 0.00000 0.00228 0.00230 1.88652 A35 1.96958 -0.00007 0.00000 -0.00040 -0.00047 1.96910 A36 1.83888 -0.00002 0.00000 -0.00097 -0.00098 1.83790 A37 1.93641 0.00003 0.00000 0.00041 0.00044 1.93685 A38 1.90534 0.00003 0.00000 0.00000 0.00002 1.90536 A39 1.96925 0.00000 0.00000 0.00005 -0.00004 1.96921 A40 1.92187 0.00000 0.00000 0.00103 0.00106 1.92293 A41 1.88706 0.00000 0.00000 -0.00168 -0.00166 1.88540 A42 1.93692 0.00000 0.00000 -0.00037 -0.00035 1.93658 A43 1.90564 0.00001 0.00000 0.00005 0.00008 1.90572 A44 1.83767 -0.00001 0.00000 0.00093 0.00092 1.83859 A45 1.87340 -0.00003 0.00000 -0.00060 -0.00061 1.87279 A46 1.91612 0.00016 0.00000 0.00213 0.00212 1.91824 A47 1.91229 -0.00007 0.00000 -0.00053 -0.00053 1.91176 A48 1.91434 0.00039 0.00000 0.00394 0.00394 1.91829 A49 1.91539 -0.00029 0.00000 -0.00316 -0.00316 1.91223 A50 1.93140 -0.00016 0.00000 -0.00175 -0.00175 1.92965 D1 3.03599 -0.00001 0.00000 0.00596 0.00594 3.04193 D2 0.99926 0.00009 0.00000 0.00470 0.00470 1.00396 D3 -1.00013 -0.00005 0.00000 0.00486 0.00487 -0.99526 D4 0.92118 0.00002 0.00000 0.00615 0.00614 0.92732 D5 -1.11556 0.00012 0.00000 0.00490 0.00490 -1.11066 D6 -3.11494 -0.00002 0.00000 0.00506 0.00507 -3.10988 D7 -1.12282 0.00003 0.00000 0.00451 0.00449 -1.11833 D8 3.12363 0.00013 0.00000 0.00326 0.00325 3.12688 D9 1.12425 -0.00001 0.00000 0.00342 0.00342 1.12767 D10 1.14992 0.00003 0.00000 0.00217 0.00217 1.15209 D11 -1.74263 0.00003 0.00000 0.00314 0.00314 -1.73949 D12 2.98559 0.00000 0.00000 0.00322 0.00322 2.98882 D13 0.09304 0.00000 0.00000 0.00420 0.00420 0.09724 D14 -0.57640 -0.00001 0.00000 -0.00815 -0.00813 -0.58452 D15 2.81424 -0.00001 0.00000 -0.00717 -0.00716 2.80708 D16 -1.22306 0.00001 0.00000 0.01202 0.01203 -1.21103 D17 0.95162 0.00001 0.00000 0.01235 0.01236 0.96397 D18 2.95075 0.00001 0.00000 0.01307 0.01309 2.96384 D19 0.53580 0.00001 0.00000 0.02057 0.02056 0.55637 D20 2.71048 0.00000 0.00000 0.02090 0.02089 2.73137 D21 -1.57357 0.00000 0.00000 0.02162 0.02162 -1.55195 D22 -3.01371 0.00000 0.00000 0.00930 0.00931 -3.00440 D23 -0.83903 -0.00001 0.00000 0.00964 0.00963 -0.82940 D24 1.16010 -0.00001 0.00000 0.01036 0.01037 1.17047 D25 -2.15416 -0.00015 0.00000 -0.00444 -0.00443 -2.15859 D26 2.48011 -0.00003 0.00000 -0.00985 -0.00986 2.47024 D27 -0.17986 -0.00022 0.00000 -0.00219 -0.00218 -0.18205 D28 0.00482 0.00002 0.00000 -0.00609 -0.00609 -0.00127 D29 1.92307 -0.00012 0.00000 -0.00675 -0.00674 1.91633 D30 -1.77146 -0.00003 0.00000 0.00354 0.00356 -1.76789 D31 1.77169 0.00004 0.00000 0.00406 0.00404 1.77573 D32 -2.59325 -0.00009 0.00000 0.00340 0.00339 -2.58986 D33 -0.00459 0.00000 0.00000 0.01369 0.01369 0.00911 D34 -1.91915 0.00025 0.00000 -0.00301 -0.00302 -1.92217 D35 -0.00090 0.00012 0.00000 -0.00367 -0.00367 -0.00457 D36 2.58776 0.00021 0.00000 0.00662 0.00663 2.59439 D37 0.00099 0.00002 0.00000 0.00131 0.00131 0.00230 D38 2.89439 0.00002 0.00000 0.00045 0.00046 2.89484 D39 -2.89152 0.00002 0.00000 -0.00045 -0.00045 -2.89198 D40 0.00188 0.00002 0.00000 -0.00131 -0.00131 0.00057 D41 -2.98925 0.00003 0.00000 0.00403 0.00403 -2.98522 D42 -1.15449 0.00000 0.00000 0.00231 0.00231 -1.15218 D43 0.58423 -0.00002 0.00000 -0.00629 -0.00631 0.57793 D44 -0.09777 0.00003 0.00000 0.00589 0.00589 -0.09188 D45 1.73700 0.00001 0.00000 0.00416 0.00417 1.74117 D46 -2.80747 -0.00001 0.00000 -0.00443 -0.00445 -2.81191 D47 0.99231 -0.00002 0.00000 0.00514 0.00514 0.99745 D48 -1.00673 0.00003 0.00000 0.00618 0.00618 -1.00055 D49 -3.04412 0.00002 0.00000 0.00544 0.00544 -3.03868 D50 3.10705 -0.00004 0.00000 0.00433 0.00433 3.11138 D51 1.10800 0.00000 0.00000 0.00537 0.00538 1.11338 D52 -0.92939 0.00000 0.00000 0.00463 0.00464 -0.92475 D53 -1.13003 -0.00006 0.00000 0.00342 0.00342 -1.12661 D54 -3.12908 -0.00001 0.00000 0.00446 0.00447 -3.12461 D55 1.11672 -0.00002 0.00000 0.00372 0.00373 1.12045 D56 -2.73986 0.00004 0.00000 0.01968 0.01969 -2.72017 D57 1.54323 0.00005 0.00000 0.02025 0.02025 1.56348 D58 -0.56402 0.00003 0.00000 0.01894 0.01895 -0.54508 D59 0.82103 0.00000 0.00000 0.00971 0.00971 0.83074 D60 -1.17906 0.00000 0.00000 0.01027 0.01027 -1.16879 D61 2.99687 -0.00001 0.00000 0.00897 0.00896 3.00584 D62 -0.97088 -0.00004 0.00000 0.01182 0.01182 -0.95906 D63 -2.97097 -0.00004 0.00000 0.01239 0.01238 -2.95859 D64 1.20496 -0.00005 0.00000 0.01108 0.01107 1.21603 D65 0.18104 0.00009 0.00000 0.00827 0.00827 0.18931 D66 2.15593 0.00009 0.00000 0.00489 0.00487 2.16081 D67 -2.47463 0.00000 0.00000 -0.00126 -0.00125 -2.47588 D68 -0.29078 -0.00020 0.00000 -0.00962 -0.00962 -0.30040 D69 1.78902 0.00035 0.00000 -0.00405 -0.00405 1.78497 D70 -2.36970 0.00021 0.00000 -0.00520 -0.00520 -2.37490 D71 0.29037 0.00026 0.00000 0.00726 0.00726 0.29763 D72 -1.79057 -0.00014 0.00000 0.00286 0.00286 -1.78771 D73 2.36731 0.00000 0.00000 0.00453 0.00453 2.37183 D74 0.01782 -0.00001 0.00000 -0.02425 -0.02425 -0.00643 D75 -2.14860 -0.00001 0.00000 -0.02536 -0.02535 -2.17395 D76 2.11657 -0.00001 0.00000 -0.02631 -0.02631 2.09026 D77 2.18684 -0.00004 0.00000 -0.02593 -0.02594 2.16090 D78 0.02042 -0.00004 0.00000 -0.02704 -0.02704 -0.00662 D79 -1.99759 -0.00003 0.00000 -0.02799 -0.02800 -2.02560 D80 -2.07734 -0.00003 0.00000 -0.02687 -0.02686 -2.10421 D81 2.03942 -0.00003 0.00000 -0.02798 -0.02796 2.01145 D82 0.02141 -0.00002 0.00000 -0.02893 -0.02893 -0.00752 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.041919 0.001800 NO RMS Displacement 0.008160 0.001200 NO Predicted change in Energy=-1.267467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624746 -0.302810 0.065689 2 6 0 1.196124 0.371674 -1.161680 3 1 0 0.868865 -0.279995 -1.960363 4 6 0 -0.305198 1.767609 1.240261 5 6 0 -0.304210 0.356187 1.238646 6 6 0 -0.629020 2.429938 0.070752 7 1 0 -0.490600 3.508772 0.018906 8 1 0 -0.487980 -1.381807 0.012287 9 1 0 0.162016 -0.184197 2.058607 10 1 0 0.160822 2.306547 2.061336 11 8 0 2.262637 2.205109 -0.383560 12 8 0 2.262173 -0.083214 -0.388650 13 6 0 1.199295 1.755023 -1.161003 14 1 0 0.868897 2.412379 -1.953379 15 6 0 -1.633949 1.842956 -0.898290 16 1 0 -1.459058 2.235528 -1.909094 17 1 0 -2.632160 2.204666 -0.615390 18 6 0 -1.635202 0.285302 -0.897627 19 1 0 -1.467637 -0.108098 -1.909262 20 1 0 -2.631637 -0.074905 -0.606980 21 6 0 3.060280 1.060372 -0.117227 22 1 0 3.950361 1.061720 -0.771294 23 1 0 3.357102 1.058319 0.935274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.297157 0.000000 3 H 2.517197 1.081511 0.000000 4 C 2.401743 3.157835 3.976821 0.000000 5 C 1.383058 2.830689 3.466192 1.411424 0.000000 6 C 2.732757 3.014380 3.703083 1.382495 2.402066 7 H 3.814229 3.752359 4.485578 2.134884 3.385454 8 H 1.088940 2.699833 2.635596 3.385285 2.135029 9 H 2.145876 3.427625 4.081780 2.167378 1.087068 10 H 3.377642 3.899155 4.833796 1.087102 2.167251 11 O 3.850774 2.259293 3.256478 3.069524 3.555104 12 O 2.930690 1.393183 2.109576 3.559535 3.070420 13 C 3.011075 1.383352 2.211212 2.833678 3.158415 14 H 3.698629 2.213220 2.692384 3.463172 3.974057 15 C 2.559700 3.200525 3.449493 2.518861 2.923215 16 H 3.322499 3.329049 3.427785 3.386559 3.843678 17 H 3.283446 4.279492 4.498853 3.008191 3.503381 18 C 1.514885 2.844924 2.778367 2.921766 2.517981 19 H 2.156110 2.807968 2.343374 3.845652 3.387985 20 H 2.128858 3.893441 3.758620 3.495638 3.001516 21 C 3.933336 2.245053 3.161650 3.697215 3.695139 22 H 4.847070 2.866075 3.565067 4.759665 4.758047 23 H 4.296971 3.088450 4.045629 3.742800 3.740351 6 7 8 9 10 6 C 0.000000 7 H 1.088912 0.000000 8 H 3.814802 4.890584 0.000000 9 H 3.378019 4.268994 2.458493 0.000000 10 H 2.145111 2.457889 4.268899 2.490745 0.000000 11 O 2.935749 3.072755 4.537461 4.010682 3.225745 12 O 3.858235 4.543811 3.067643 3.226440 4.016100 13 C 2.305529 2.706209 3.750094 3.899027 3.430172 14 H 2.518167 2.634429 4.483392 4.830933 4.078052 15 C 1.514422 2.218882 3.541398 4.009748 3.492207 16 H 2.155585 2.505243 4.209490 4.921950 4.288749 17 H 2.129345 2.586369 4.225432 4.545805 3.869883 18 C 2.559224 3.541314 2.218854 3.491381 4.008316 19 H 3.326463 4.213571 2.504878 4.290168 4.924229 20 H 3.277810 4.221199 2.585876 3.862874 4.537516 21 C 3.939794 4.315315 4.309426 3.831858 3.834833 22 H 4.853019 5.131726 5.126762 4.890011 4.892238 23 H 4.303244 4.652877 4.646587 3.607533 3.611412 11 12 13 14 15 11 O 0.000000 12 O 2.288329 0.000000 13 C 1.392010 2.259503 0.000000 14 H 2.109455 3.258462 1.081267 0.000000 15 C 3.947085 4.376029 2.846756 2.775193 0.000000 16 H 4.022336 4.640675 2.803099 2.335083 1.098373 17 H 4.900284 5.407430 3.896142 3.753767 1.098768 18 C 4.375280 3.947707 3.203720 3.451026 1.557655 19 H 4.646895 4.027947 3.338208 3.437171 2.203709 20 H 5.403915 4.898685 4.281544 4.500346 2.181384 21 C 1.420420 1.420715 2.243942 3.162521 4.822684 22 H 2.075112 2.075397 2.863723 3.566093 5.640122 23 H 2.062112 2.062702 3.088026 4.045857 5.374775 16 17 18 19 20 16 H 0.000000 17 H 1.746652 0.000000 18 C 2.203967 2.181179 0.000000 19 H 2.343641 2.894667 1.098292 0.000000 20 H 2.899749 2.279587 1.098684 1.746979 0.000000 21 C 5.001619 5.827645 4.822583 5.007868 5.824657 22 H 5.651037 6.682830 5.640683 5.658458 6.681438 23 H 5.715911 6.292053 5.374029 5.721015 6.287109 21 22 23 21 C 0.000000 22 H 1.104559 0.000000 23 H 1.093556 1.806749 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 -1.099304 -1.365945 0.288196 2 6 0 0.755572 -0.692472 -0.887729 3 1 0 0.452427 -1.346786 -1.693733 4 6 0 -0.816524 0.708145 1.465717 5 6 0 -0.813746 -0.703274 1.468100 6 6 0 -1.107099 1.366799 0.285449 7 1 0 -0.968566 2.445666 0.234607 8 1 0 -0.959714 -2.444904 0.241819 9 1 0 -0.370837 -1.240767 2.302756 10 1 0 -0.375187 1.249971 2.298446 11 8 0 1.796796 1.144517 -0.084158 12 8 0 1.799306 -1.143810 -0.082824 13 6 0 0.757013 0.690876 -0.890850 14 1 0 0.448930 1.345595 -1.694322 15 6 0 -2.082767 0.775809 -0.710682 16 1 0 -1.879109 1.165803 -1.717087 17 1 0 -3.089211 1.136987 -0.457874 18 6 0 -2.082114 -0.781839 -0.705675 19 1 0 -1.884785 -1.177823 -1.710913 20 1 0 -3.086116 -1.142549 -0.443043 21 6 0 2.587790 0.001574 0.208419 22 1 0 3.496470 0.002279 -0.419556 23 1 0 2.853956 0.002832 1.269088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531839 0.9986450 0.9271134 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 649.0955095374 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001563 -0.000181 -0.000907 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584231 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000133598 0.000054499 0.000128252 2 6 0.000136648 -0.000054366 -0.000351749 3 1 -0.000068860 -0.000021939 0.000048236 4 6 -0.000066064 -0.000008631 0.000097691 5 6 0.000059694 -0.000054353 -0.000094318 6 6 0.000134863 0.000071384 -0.000101407 7 1 -0.000065028 0.000011119 0.000043032 8 1 0.000043589 0.000008134 -0.000025681 9 1 0.000040137 0.000005676 -0.000019554 10 1 -0.000008508 0.000001845 -0.000000676 11 8 0.000205649 0.000150577 0.000052804 12 8 -0.000047173 0.000177248 0.000093960 13 6 -0.000355378 -0.000040938 0.000082917 14 1 0.000054119 -0.000040256 -0.000074239 15 6 -0.000091720 -0.000018873 -0.000008438 16 1 -0.000000527 -0.000009482 0.000014250 17 1 0.000019768 0.000012515 0.000004373 18 6 0.000123418 -0.000032034 -0.000004063 19 1 0.000007224 -0.000001676 -0.000006963 20 1 -0.000005176 -0.000001284 -0.000007404 21 6 0.000058910 -0.000185572 0.000132926 22 1 -0.000063295 -0.000013328 -0.000031794 23 1 0.000021308 -0.000010264 0.000027846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355378 RMS 0.000093829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274596 RMS 0.000038033 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00017 0.00233 0.00353 0.00475 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02385 0.02529 0.02834 0.03217 0.03521 Eigenvalues --- 0.03612 0.04080 0.04362 0.04651 0.05187 Eigenvalues --- 0.05191 0.05474 0.07202 0.07205 0.07504 Eigenvalues --- 0.07549 0.07942 0.08524 0.09193 0.09454 Eigenvalues --- 0.09549 0.10095 0.10657 0.10970 0.11803 Eigenvalues --- 0.11868 0.12639 0.14566 0.18601 0.18982 Eigenvalues --- 0.23137 0.25513 0.25763 0.25893 0.28657 Eigenvalues --- 0.29186 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31971 0.32740 0.33961 0.35263 0.35277 Eigenvalues --- 0.35972 0.36064 0.37272 0.38792 0.39086 Eigenvalues --- 0.41531 0.41596 0.43839 Eigenvectors required to have negative eigenvalues: R13 R1 D36 D32 D67 1 0.56600 0.55751 0.17570 -0.17355 -0.15715 D26 R7 D43 D14 D30 1 0.15500 -0.12386 -0.11890 0.11634 0.11335 RFO step: Lambda0=1.176499766D-10 Lambda=-5.65840032D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00466561 RMS(Int)= 0.00001497 Iteration 2 RMS(Cart)= 0.00001696 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34100 -0.00005 0.00000 0.01117 0.01117 4.35216 R2 2.61360 -0.00007 0.00000 -0.00097 -0.00097 2.61263 R3 2.05780 0.00000 0.00000 -0.00011 -0.00011 2.05769 R4 2.86272 -0.00006 0.00000 -0.00060 -0.00060 2.86212 R5 2.04376 0.00000 0.00000 -0.00033 -0.00033 2.04343 R6 2.63273 0.00000 0.00000 -0.00066 -0.00066 2.63207 R7 2.61416 -0.00002 0.00000 0.00007 0.00007 2.61423 R8 2.66720 0.00002 0.00000 0.00010 0.00009 2.66729 R9 2.61254 0.00006 0.00000 0.00094 0.00094 2.61348 R10 2.05433 0.00000 0.00000 -0.00009 -0.00009 2.05423 R11 2.05426 0.00000 0.00000 0.00008 0.00008 2.05434 R12 2.05775 0.00000 0.00000 0.00009 0.00009 2.05784 R13 4.35682 0.00001 0.00000 -0.01140 -0.01140 4.34541 R14 2.86184 0.00004 0.00000 0.00048 0.00048 2.86232 R15 2.63052 0.00027 0.00000 0.00219 0.00220 2.63271 R16 2.68420 0.00012 0.00000 0.00053 0.00053 2.68473 R17 2.68476 -0.00009 0.00000 -0.00051 -0.00051 2.68425 R18 2.04330 0.00001 0.00000 0.00035 0.00035 2.04364 R19 2.07562 -0.00002 0.00000 0.00006 0.00006 2.07568 R20 2.07637 -0.00001 0.00000 -0.00019 -0.00019 2.07618 R21 2.94354 0.00003 0.00000 -0.00002 -0.00001 2.94353 R22 2.07547 0.00001 0.00000 -0.00012 -0.00012 2.07535 R23 2.07621 0.00000 0.00000 0.00018 0.00018 2.07639 R24 2.08731 -0.00003 0.00000 -0.00019 -0.00019 2.08713 R25 2.06652 0.00003 0.00000 0.00013 0.00013 2.06665 A1 1.70069 0.00000 0.00000 -0.00200 -0.00200 1.69869 A2 1.73674 -0.00002 0.00000 -0.00189 -0.00189 1.73484 A3 1.64584 -0.00001 0.00000 -0.00032 -0.00032 1.64551 A4 2.07671 -0.00001 0.00000 0.00080 0.00080 2.07751 A5 2.10471 0.00002 0.00000 -0.00008 -0.00009 2.10463 A6 2.02335 0.00000 0.00000 0.00104 0.00104 2.02440 A7 1.54859 -0.00001 0.00000 -0.00295 -0.00293 1.54566 A8 1.78667 -0.00007 0.00000 -0.00349 -0.00349 1.78318 A9 1.87043 0.00001 0.00000 -0.00304 -0.00305 1.86738 A10 2.03148 0.00002 0.00000 0.00107 0.00105 2.03253 A11 2.21881 0.00003 0.00000 0.00313 0.00310 2.22192 A12 1.90126 -0.00001 0.00000 0.00092 0.00091 1.90218 A13 2.06949 -0.00002 0.00000 -0.00053 -0.00054 2.06895 A14 2.09015 0.00001 0.00000 0.00008 0.00008 2.09023 A15 2.09651 0.00000 0.00000 -0.00023 -0.00023 2.09628 A16 2.06836 0.00002 0.00000 0.00055 0.00055 2.06891 A17 2.09699 -0.00001 0.00000 0.00004 0.00004 2.09702 A18 2.09040 -0.00001 0.00000 -0.00017 -0.00017 2.09023 A19 2.07733 0.00000 0.00000 -0.00082 -0.00083 2.07650 A20 1.69709 -0.00002 0.00000 0.00154 0.00154 1.69863 A21 2.10719 -0.00002 0.00000 0.00026 0.00025 2.10744 A22 1.73532 0.00004 0.00000 0.00223 0.00223 1.73755 A23 2.02405 0.00001 0.00000 -0.00108 -0.00108 2.02297 A24 1.64175 -0.00001 0.00000 0.00028 0.00027 1.64203 A25 1.84742 -0.00004 0.00000 0.00039 0.00039 1.84780 A26 1.84735 0.00012 0.00000 0.00033 0.00033 1.84768 A27 1.86626 0.00001 0.00000 0.00306 0.00306 1.86931 A28 1.90219 -0.00002 0.00000 -0.00114 -0.00115 1.90104 A29 2.22294 -0.00004 0.00000 -0.00284 -0.00286 2.22008 A30 1.78517 0.00001 0.00000 0.00234 0.00234 1.78751 A31 1.54202 0.00005 0.00000 0.00398 0.00399 1.54602 A32 2.03323 0.00004 0.00000 -0.00105 -0.00107 2.03216 A33 1.92268 0.00000 0.00000 -0.00072 -0.00072 1.92196 A34 1.88652 0.00000 0.00000 0.00058 0.00058 1.88710 A35 1.96910 -0.00002 0.00000 -0.00024 -0.00025 1.96885 A36 1.83790 0.00000 0.00000 0.00001 0.00001 1.83791 A37 1.93685 0.00000 0.00000 -0.00007 -0.00007 1.93678 A38 1.90536 0.00002 0.00000 0.00050 0.00051 1.90586 A39 1.96921 0.00002 0.00000 0.00028 0.00027 1.96948 A40 1.92293 0.00000 0.00000 0.00066 0.00067 1.92360 A41 1.88540 -0.00001 0.00000 -0.00062 -0.00062 1.88478 A42 1.93658 0.00000 0.00000 0.00000 0.00001 1.93658 A43 1.90572 -0.00001 0.00000 -0.00037 -0.00036 1.90535 A44 1.83859 0.00000 0.00000 -0.00001 -0.00001 1.83858 A45 1.87279 -0.00003 0.00000 -0.00002 -0.00002 1.87277 A46 1.91824 0.00000 0.00000 -0.00052 -0.00052 1.91772 A47 1.91176 0.00002 0.00000 0.00055 0.00055 1.91232 A48 1.91829 -0.00006 0.00000 -0.00077 -0.00077 1.91751 A49 1.91223 0.00004 0.00000 0.00025 0.00025 1.91248 A50 1.92965 0.00002 0.00000 0.00050 0.00050 1.93014 D1 3.04193 -0.00002 0.00000 0.00311 0.00311 3.04505 D2 1.00396 -0.00003 0.00000 0.00300 0.00300 1.00696 D3 -0.99526 0.00001 0.00000 0.00468 0.00467 -0.99059 D4 0.92732 0.00000 0.00000 0.00331 0.00330 0.93062 D5 -1.11066 -0.00002 0.00000 0.00320 0.00320 -1.10746 D6 -3.10988 0.00003 0.00000 0.00487 0.00486 -3.10502 D7 -1.11833 0.00000 0.00000 0.00263 0.00262 -1.11570 D8 3.12688 -0.00001 0.00000 0.00252 0.00252 3.12940 D9 1.12767 0.00003 0.00000 0.00420 0.00418 1.13185 D10 1.15209 0.00003 0.00000 0.00176 0.00175 1.15384 D11 -1.73949 0.00002 0.00000 -0.00010 -0.00011 -1.73960 D12 2.98882 0.00000 0.00000 -0.00147 -0.00147 2.98735 D13 0.09724 -0.00001 0.00000 -0.00333 -0.00333 0.09391 D14 -0.58452 0.00004 0.00000 0.00339 0.00340 -0.58113 D15 2.80708 0.00003 0.00000 0.00153 0.00154 2.80862 D16 -1.21103 -0.00002 0.00000 0.00737 0.00737 -1.20367 D17 0.96397 -0.00001 0.00000 0.00809 0.00808 0.97206 D18 2.96384 -0.00001 0.00000 0.00808 0.00808 2.97191 D19 0.55637 -0.00002 0.00000 0.00480 0.00480 0.56116 D20 2.73137 -0.00001 0.00000 0.00552 0.00552 2.73689 D21 -1.55195 -0.00002 0.00000 0.00551 0.00551 -1.54644 D22 -3.00440 0.00001 0.00000 0.00947 0.00947 -2.99493 D23 -0.82940 0.00002 0.00000 0.01019 0.01019 -0.81921 D24 1.17047 0.00002 0.00000 0.01018 0.01018 1.18065 D25 -2.15859 -0.00002 0.00000 0.00297 0.00297 -2.15562 D26 2.47024 0.00003 0.00000 0.00787 0.00787 2.47811 D27 -0.18205 -0.00005 0.00000 -0.00174 -0.00174 -0.18379 D28 -0.00127 -0.00002 0.00000 -0.00555 -0.00555 -0.00682 D29 1.91633 -0.00002 0.00000 -0.00192 -0.00192 1.91441 D30 -1.76789 -0.00007 0.00000 -0.01215 -0.01214 -1.78003 D31 1.77573 -0.00002 0.00000 -0.01057 -0.01058 1.76514 D32 -2.58986 -0.00002 0.00000 -0.00693 -0.00695 -2.59681 D33 0.00911 -0.00007 0.00000 -0.01717 -0.01717 -0.00806 D34 -1.92217 0.00006 0.00000 -0.00050 -0.00050 -1.92267 D35 -0.00457 0.00007 0.00000 0.00314 0.00314 -0.00143 D36 2.59439 0.00001 0.00000 -0.00709 -0.00708 2.58731 D37 0.00230 -0.00004 0.00000 -0.00716 -0.00716 -0.00486 D38 2.89484 -0.00003 0.00000 -0.00527 -0.00527 2.88957 D39 -2.89198 -0.00002 0.00000 -0.00405 -0.00405 -2.89602 D40 0.00057 -0.00001 0.00000 -0.00217 -0.00217 -0.00160 D41 -2.98522 -0.00001 0.00000 -0.00182 -0.00182 -2.98705 D42 -1.15218 0.00004 0.00000 0.00150 0.00151 -1.15067 D43 0.57793 0.00001 0.00000 0.00285 0.00284 0.58077 D44 -0.09188 -0.00003 0.00000 -0.00490 -0.00490 -0.09677 D45 1.74117 0.00002 0.00000 -0.00157 -0.00157 1.73960 D46 -2.81191 -0.00001 0.00000 -0.00023 -0.00023 -2.81214 D47 0.99745 0.00001 0.00000 0.00484 0.00485 1.00230 D48 -1.00055 0.00003 0.00000 0.00394 0.00394 -0.99661 D49 -3.03868 -0.00002 0.00000 0.00392 0.00392 -3.03475 D50 3.11138 0.00001 0.00000 0.00496 0.00496 3.11634 D51 1.11338 0.00003 0.00000 0.00405 0.00405 1.11743 D52 -0.92475 -0.00002 0.00000 0.00403 0.00404 -0.92071 D53 -1.12661 0.00003 0.00000 0.00428 0.00429 -1.12232 D54 -3.12461 0.00005 0.00000 0.00338 0.00338 -3.12123 D55 1.12045 0.00000 0.00000 0.00335 0.00336 1.12381 D56 -2.72017 0.00001 0.00000 0.00612 0.00612 -2.71405 D57 1.56348 0.00001 0.00000 0.00617 0.00617 1.56965 D58 -0.54508 0.00000 0.00000 0.00529 0.00529 -0.53978 D59 0.83074 0.00003 0.00000 0.01060 0.01060 0.84135 D60 -1.16879 0.00003 0.00000 0.01066 0.01065 -1.15814 D61 3.00584 0.00002 0.00000 0.00978 0.00978 3.01561 D62 -0.95906 -0.00002 0.00000 0.00815 0.00815 -0.95091 D63 -2.95859 -0.00002 0.00000 0.00820 0.00820 -2.95039 D64 1.21603 -0.00003 0.00000 0.00732 0.00732 1.22336 D65 0.18931 -0.00008 0.00000 -0.00329 -0.00329 0.18602 D66 2.16081 -0.00007 0.00000 0.00081 0.00080 2.16161 D67 -2.47588 0.00000 0.00000 0.00632 0.00632 -2.46956 D68 -0.30040 0.00006 0.00000 0.00219 0.00219 -0.29821 D69 1.78497 -0.00003 0.00000 0.00096 0.00096 1.78593 D70 -2.37490 0.00002 0.00000 0.00160 0.00160 -2.37330 D71 0.29763 0.00001 0.00000 -0.00033 -0.00033 0.29730 D72 -1.78771 0.00006 0.00000 0.00074 0.00074 -1.78697 D73 2.37183 0.00004 0.00000 0.00046 0.00046 2.37229 D74 -0.00643 0.00001 0.00000 -0.00825 -0.00825 -0.01468 D75 -2.17395 0.00000 0.00000 -0.00934 -0.00934 -2.18329 D76 2.09026 0.00001 0.00000 -0.00911 -0.00911 2.08115 D77 2.16090 0.00001 0.00000 -0.00944 -0.00944 2.15146 D78 -0.00662 0.00000 0.00000 -0.01053 -0.01053 -0.01715 D79 -2.02560 0.00000 0.00000 -0.01030 -0.01030 -2.03590 D80 -2.10421 0.00002 0.00000 -0.00918 -0.00917 -2.11338 D81 2.01145 0.00001 0.00000 -0.01026 -0.01026 2.00119 D82 -0.00752 0.00001 0.00000 -0.01003 -0.01003 -0.01755 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.019741 0.001800 NO RMS Displacement 0.004665 0.001200 NO Predicted change in Energy=-2.839780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625282 -0.303974 0.066994 2 6 0 1.196992 0.375869 -1.166392 3 1 0 0.865234 -0.274323 -1.964184 4 6 0 -0.306127 1.767327 1.240106 5 6 0 -0.301703 0.355865 1.238036 6 6 0 -0.628253 2.428839 0.069080 7 1 0 -0.493766 3.508297 0.018861 8 1 0 -0.484947 -1.382375 0.011973 9 1 0 0.167762 -0.183501 2.056872 10 1 0 0.158625 2.307186 2.061229 11 8 0 2.262526 2.205524 -0.377945 12 8 0 2.261700 -0.082736 -0.394341 13 6 0 1.197757 1.759232 -1.157700 14 1 0 0.872642 2.418268 -1.951115 15 6 0 -1.631615 1.841064 -0.901500 16 1 0 -1.450421 2.228608 -1.913167 17 1 0 -2.629733 2.207639 -0.624990 18 6 0 -1.637811 0.283444 -0.894070 19 1 0 -1.477102 -0.114843 -1.904836 20 1 0 -2.634037 -0.071967 -0.596534 21 6 0 3.059534 1.059011 -0.115888 22 1 0 3.949845 1.063195 -0.769467 23 1 0 3.355358 1.051426 0.936938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303066 0.000000 3 H 2.519564 1.081335 0.000000 4 C 2.401737 3.160182 3.975914 0.000000 5 C 1.382544 2.833330 3.465990 1.411471 0.000000 6 C 2.732815 3.012075 3.697533 1.382992 2.402148 7 H 3.814843 3.751745 4.481916 2.134859 3.385426 8 H 1.088884 2.703495 2.637416 3.385396 2.135014 9 H 2.145471 3.429525 4.082108 2.167350 1.087109 10 H 3.377815 3.902016 4.833987 1.087053 2.167303 11 O 3.851622 2.259347 3.258561 3.067260 3.550762 12 O 2.931969 1.392833 2.109794 3.562005 3.070514 13 C 3.013332 1.383391 2.212766 2.830407 3.155530 14 H 3.705016 2.211874 2.692633 3.463684 3.975333 15 C 2.559663 3.196558 3.440700 2.519690 2.924397 16 H 3.319015 3.316490 3.410209 3.386048 3.841458 17 H 3.287075 4.276952 4.490921 3.011910 3.509937 18 C 1.514569 2.849352 2.778755 2.920616 2.517201 19 H 2.156266 2.817246 2.348509 3.847650 3.388329 20 H 2.128190 3.898984 3.762488 3.489329 2.998077 21 C 3.933071 2.244840 3.163689 3.697040 3.691266 22 H 4.847742 2.864990 3.568071 4.758936 4.754581 23 H 4.294113 3.088514 4.046583 3.743113 3.734777 6 7 8 9 10 6 C 0.000000 7 H 1.088962 0.000000 8 H 3.814334 4.890685 0.000000 9 H 3.377762 4.268546 2.458646 0.000000 10 H 2.145375 2.457549 4.269250 2.490707 0.000000 11 O 2.933650 3.074381 4.535820 4.002976 3.222779 12 O 3.856759 4.545200 3.065652 3.225395 4.020506 13 C 2.299494 2.702735 3.750909 3.894686 3.426595 14 H 2.516740 2.633636 4.487945 4.830115 4.076893 15 C 1.514675 2.218430 3.541163 4.011059 3.492849 16 H 2.155308 2.507095 4.204461 4.919146 4.288476 17 H 2.129926 2.582366 4.230133 4.553670 3.873063 18 C 2.559215 3.541463 2.219225 3.490872 4.007057 19 H 3.329745 4.218377 2.503031 4.290154 4.926611 20 H 3.274178 4.216369 2.589601 3.860451 4.530235 21 C 3.938327 4.317766 4.305817 3.824535 3.835760 22 H 4.850476 5.132802 5.124338 4.883297 4.892208 23 H 4.303440 4.657771 4.639708 3.597230 3.613871 11 12 13 14 15 11 O 0.000000 12 O 2.288319 0.000000 13 C 1.393172 2.259986 0.000000 14 H 2.109953 3.257000 1.081450 0.000000 15 C 3.946046 4.372198 2.842126 2.775997 0.000000 16 H 4.017887 4.629145 2.793544 2.331101 1.098403 17 H 4.898493 5.406027 3.890312 3.750947 1.098669 18 C 4.378744 3.948417 3.207475 3.460807 1.557650 19 H 4.658360 4.032526 3.350409 3.455443 2.203662 20 H 5.404728 4.899922 4.283789 4.509208 2.181179 21 C 1.420700 1.420444 2.245417 3.161983 4.820340 22 H 2.074909 2.074538 2.865167 3.563944 5.636950 23 H 2.062799 2.062696 3.089294 4.046354 5.373386 16 17 18 19 20 16 H 0.000000 17 H 1.746601 0.000000 18 C 2.203936 2.181477 0.000000 19 H 2.343617 2.891450 1.098229 0.000000 20 H 2.902949 2.279788 1.098778 1.746995 0.000000 21 C 4.993783 5.826345 4.824119 5.015909 5.824679 22 H 5.641729 6.679930 5.643175 5.668209 6.683263 23 H 5.710023 6.292675 5.373464 5.726127 6.283820 21 22 23 21 C 0.000000 22 H 1.104461 0.000000 23 H 1.093623 1.807033 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 -1.100911 -1.366036 0.290992 2 6 0 0.755752 -0.689757 -0.892039 3 1 0 0.447280 -1.342986 -1.696665 4 6 0 -0.816355 0.709640 1.465272 5 6 0 -0.811331 -0.701818 1.468441 6 6 0 -1.104992 1.366765 0.283096 7 1 0 -0.969534 2.446101 0.232849 8 1 0 -0.958639 -2.444559 0.243926 9 1 0 -0.365354 -1.237996 2.302362 10 1 0 -0.375571 1.252686 2.297436 11 8 0 1.797513 1.143251 -0.079965 12 8 0 1.798038 -1.145053 -0.088092 13 6 0 0.755735 0.693628 -0.888338 14 1 0 0.453273 1.349638 -1.693138 15 6 0 -2.079856 0.775002 -0.713748 16 1 0 -1.869848 1.158981 -1.721193 17 1 0 -3.085640 1.142084 -0.467327 18 6 0 -2.085663 -0.782584 -0.700858 19 1 0 -1.895856 -1.184437 -1.705146 20 1 0 -3.089882 -1.137406 -0.430752 21 6 0 2.587112 -0.001919 0.209008 22 1 0 3.495813 0.000342 -0.418759 23 1 0 2.852598 -0.005560 1.269912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531005 0.9988920 0.9273370 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 649.1091333488 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 -0.000159 0.000311 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490583622 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 0.000026748 -0.000014305 -0.000102080 2 6 -0.000037898 0.000031854 0.000158035 3 1 0.000070050 0.000027680 -0.000040576 4 6 -0.000001778 0.000028446 -0.000130715 5 6 0.000033202 0.000036536 0.000099476 6 6 -0.000036239 -0.000013668 0.000130850 7 1 0.000043635 -0.000009341 -0.000020733 8 1 -0.000038688 -0.000011252 0.000027139 9 1 -0.000002084 0.000010077 -0.000005596 10 1 -0.000011920 0.000009199 0.000014061 11 8 -0.000146057 -0.000106543 -0.000015564 12 8 -0.000132792 -0.000085839 0.000012527 13 6 0.000321796 -0.000021914 -0.000032158 14 1 -0.000064788 0.000018813 0.000045979 15 6 0.000045540 -0.000015848 -0.000009218 16 1 -0.000034388 0.000004278 -0.000002384 17 1 -0.000004421 -0.000009833 0.000037578 18 6 -0.000055488 -0.000011815 0.000011157 19 1 0.000037482 0.000003190 -0.000006744 20 1 -0.000000062 -0.000006993 -0.000043540 21 6 -0.000052246 0.000125950 -0.000140880 22 1 0.000053506 0.000004933 0.000028867 23 1 -0.000013111 0.000006395 -0.000015481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321796 RMS 0.000068589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203065 RMS 0.000028477 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00000 0.00332 0.00359 0.00505 Eigenvalues --- 0.01346 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02387 0.02532 0.02835 0.03217 0.03525 Eigenvalues --- 0.03615 0.04080 0.04362 0.04655 0.05188 Eigenvalues --- 0.05191 0.05474 0.07201 0.07203 0.07504 Eigenvalues --- 0.07547 0.07945 0.08524 0.09193 0.09455 Eigenvalues --- 0.09563 0.10117 0.10658 0.10974 0.11803 Eigenvalues --- 0.11868 0.12640 0.14568 0.18602 0.18982 Eigenvalues --- 0.23168 0.25513 0.25787 0.25893 0.28658 Eigenvalues --- 0.29193 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31974 0.32745 0.33966 0.35263 0.35277 Eigenvalues --- 0.35974 0.36065 0.37319 0.38792 0.39096 Eigenvalues --- 0.41560 0.41601 0.43839 Eigenvectors required to have negative eigenvalues: R13 R1 D36 D32 D67 1 0.56566 0.55750 0.17485 -0.17459 -0.15665 D26 R7 D43 D14 D58 1 0.15535 -0.12388 -0.11897 0.11634 0.11418 RFO step: Lambda0=1.241855414D-08 Lambda=-2.79684985D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07551244 RMS(Int)= 0.00369935 Iteration 2 RMS(Cart)= 0.00428427 RMS(Int)= 0.00095734 Iteration 3 RMS(Cart)= 0.00001408 RMS(Int)= 0.00095724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35216 -0.00001 0.00000 0.10236 0.10225 4.45441 R2 2.61263 0.00008 0.00000 -0.00461 -0.00415 2.60848 R3 2.05769 0.00000 0.00000 0.00009 0.00009 2.05778 R4 2.86212 0.00000 0.00000 -0.00202 -0.00228 2.85984 R5 2.04343 -0.00001 0.00000 -0.00171 -0.00171 2.04172 R6 2.63207 -0.00010 0.00000 -0.01016 -0.01029 2.62178 R7 2.61423 -0.00003 0.00000 0.00036 -0.00057 2.61366 R8 2.66729 -0.00001 0.00000 0.00077 0.00163 2.66892 R9 2.61348 -0.00010 0.00000 0.00438 0.00473 2.61821 R10 2.05423 0.00001 0.00000 -0.00036 -0.00036 2.05387 R11 2.05434 -0.00001 0.00000 0.00054 0.00054 2.05488 R12 2.05784 0.00000 0.00000 -0.00024 -0.00024 2.05760 R13 4.34541 0.00002 0.00000 -0.08430 -0.08440 4.26102 R14 2.86232 0.00001 0.00000 0.00183 0.00168 2.86400 R15 2.63271 -0.00020 0.00000 0.01375 0.01347 2.64619 R16 2.68473 -0.00009 0.00000 -0.00440 -0.00398 2.68075 R17 2.68425 0.00006 0.00000 0.00582 0.00638 2.69063 R18 2.04364 0.00000 0.00000 0.00124 0.00124 2.04488 R19 2.07568 0.00000 0.00000 -0.00156 -0.00156 2.07412 R20 2.07618 0.00001 0.00000 -0.00034 -0.00034 2.07585 R21 2.94353 -0.00001 0.00000 -0.00042 -0.00095 2.94258 R22 2.07535 0.00001 0.00000 0.00147 0.00147 2.07682 R23 2.07639 -0.00001 0.00000 0.00029 0.00029 2.07668 R24 2.08713 0.00003 0.00000 -0.00159 -0.00159 2.08554 R25 2.06665 -0.00002 0.00000 0.00072 0.00072 2.06737 A1 1.69869 -0.00002 0.00000 -0.02457 -0.02403 1.67466 A2 1.73484 0.00001 0.00000 0.01517 0.01559 1.75044 A3 1.64551 0.00002 0.00000 -0.03827 -0.03875 1.60676 A4 2.07751 0.00001 0.00000 0.00176 0.00197 2.07948 A5 2.10463 0.00000 0.00000 0.02191 0.01955 2.12418 A6 2.02440 -0.00001 0.00000 -0.00360 -0.00280 2.02160 A7 1.54566 0.00002 0.00000 -0.04524 -0.04400 1.50166 A8 1.78318 -0.00002 0.00000 0.03061 0.03190 1.81509 A9 1.86738 0.00001 0.00000 -0.02418 -0.02633 1.84105 A10 2.03253 -0.00001 0.00000 0.00411 0.00428 2.03681 A11 2.22192 -0.00002 0.00000 0.01568 0.01442 2.23634 A12 1.90218 0.00002 0.00000 0.00424 0.00418 1.90636 A13 2.06895 0.00003 0.00000 -0.00687 -0.00800 2.06095 A14 2.09023 -0.00001 0.00000 0.00111 0.00170 2.09193 A15 2.09628 -0.00001 0.00000 0.00567 0.00620 2.10248 A16 2.06891 -0.00003 0.00000 0.00751 0.00650 2.07541 A17 2.09702 0.00002 0.00000 -0.00582 -0.00533 2.09170 A18 2.09023 0.00001 0.00000 -0.00133 -0.00080 2.08943 A19 2.07650 -0.00001 0.00000 0.00030 0.00051 2.07701 A20 1.69863 0.00000 0.00000 0.02994 0.03042 1.72905 A21 2.10744 0.00001 0.00000 -0.02255 -0.02479 2.08265 A22 1.73755 -0.00001 0.00000 -0.01756 -0.01717 1.72038 A23 2.02297 0.00000 0.00000 0.00266 0.00342 2.02639 A24 1.64203 0.00000 0.00000 0.03380 0.03346 1.67549 A25 1.84780 0.00000 0.00000 0.00535 0.00410 1.85190 A26 1.84768 -0.00008 0.00000 0.00231 0.00146 1.84914 A27 1.86931 -0.00001 0.00000 0.02381 0.02172 1.89103 A28 1.90104 0.00003 0.00000 -0.00255 -0.00299 1.89805 A29 2.22008 0.00001 0.00000 -0.01380 -0.01463 2.20545 A30 1.78751 -0.00004 0.00000 -0.01358 -0.01215 1.77536 A31 1.54602 -0.00001 0.00000 0.03624 0.03718 1.58319 A32 2.03216 -0.00001 0.00000 -0.01130 -0.01142 2.02074 A33 1.92196 0.00000 0.00000 0.00657 0.00836 1.93033 A34 1.88710 -0.00001 0.00000 -0.01079 -0.00932 1.87778 A35 1.96885 0.00002 0.00000 0.00130 -0.00399 1.96486 A36 1.83791 0.00001 0.00000 0.00600 0.00521 1.84312 A37 1.93678 -0.00001 0.00000 -0.00227 -0.00082 1.93596 A38 1.90586 -0.00001 0.00000 -0.00084 0.00082 1.90668 A39 1.96948 -0.00003 0.00000 0.00109 -0.00404 1.96544 A40 1.92360 0.00000 0.00000 -0.00615 -0.00453 1.91907 A41 1.88478 0.00002 0.00000 0.00892 0.01049 1.89527 A42 1.93658 0.00001 0.00000 0.00224 0.00352 1.94011 A43 1.90535 0.00000 0.00000 -0.00044 0.00133 1.90669 A44 1.83858 -0.00001 0.00000 -0.00586 -0.00664 1.83194 A45 1.87277 0.00002 0.00000 0.00281 0.00263 1.87540 A46 1.91772 0.00002 0.00000 -0.00395 -0.00383 1.91389 A47 1.91232 -0.00003 0.00000 0.00789 0.00786 1.92018 A48 1.91751 0.00004 0.00000 -0.00408 -0.00390 1.91361 A49 1.91248 -0.00003 0.00000 -0.00395 -0.00405 1.90844 A50 1.93014 -0.00002 0.00000 0.00132 0.00131 1.93145 D1 3.04505 0.00001 0.00000 -0.07434 -0.07470 2.97035 D2 1.00696 0.00001 0.00000 -0.07067 -0.07074 0.93623 D3 -0.99059 0.00000 0.00000 -0.07958 -0.07876 -1.06935 D4 0.93062 0.00001 0.00000 -0.07332 -0.07394 0.85667 D5 -1.10746 0.00001 0.00000 -0.06965 -0.06998 -1.17745 D6 -3.10502 -0.00001 0.00000 -0.07856 -0.07801 3.10016 D7 -1.11570 0.00001 0.00000 -0.06359 -0.06478 -1.18048 D8 3.12940 0.00002 0.00000 -0.05992 -0.06082 3.06858 D9 1.13185 0.00000 0.00000 -0.06883 -0.06885 1.06300 D10 1.15384 0.00000 0.00000 -0.02296 -0.02359 1.13025 D11 -1.73960 0.00000 0.00000 -0.02442 -0.02516 -1.76476 D12 2.98735 0.00001 0.00000 -0.01955 -0.01933 2.96802 D13 0.09391 0.00001 0.00000 -0.02101 -0.02090 0.07301 D14 -0.58113 0.00000 0.00000 0.03258 0.03349 -0.54764 D15 2.80862 0.00000 0.00000 0.03113 0.03192 2.84054 D16 -1.20367 0.00000 0.00000 -0.10041 -0.09930 -1.30296 D17 0.97206 0.00000 0.00000 -0.10138 -0.10110 0.87096 D18 2.97191 0.00000 0.00000 -0.10664 -0.10560 2.86632 D19 0.56116 -0.00001 0.00000 -0.14874 -0.14866 0.41250 D20 2.73689 -0.00001 0.00000 -0.14970 -0.15046 2.58642 D21 -1.54644 -0.00001 0.00000 -0.15496 -0.15496 -1.70140 D22 -2.99493 -0.00002 0.00000 -0.09710 -0.09660 -3.09153 D23 -0.81921 -0.00002 0.00000 -0.09807 -0.09840 -0.91761 D24 1.18065 -0.00002 0.00000 -0.10332 -0.10290 1.07775 D25 -2.15562 -0.00002 0.00000 -0.01710 -0.01567 -2.17128 D26 2.47811 -0.00002 0.00000 0.01789 0.01730 2.49541 D27 -0.18379 0.00000 0.00000 -0.02842 -0.02871 -0.21250 D28 -0.00682 0.00001 0.00000 0.09369 0.09345 0.08663 D29 1.91441 -0.00002 0.00000 0.08829 0.08844 2.00286 D30 -1.78003 0.00003 0.00000 0.03164 0.03242 -1.74761 D31 1.76514 0.00004 0.00000 0.02003 0.01896 1.78410 D32 -2.59681 0.00000 0.00000 0.01463 0.01395 -2.58285 D33 -0.00806 0.00006 0.00000 -0.04202 -0.04207 -0.05014 D34 -1.92267 0.00002 0.00000 0.06812 0.06764 -1.85503 D35 -0.00143 -0.00001 0.00000 0.06272 0.06264 0.06120 D36 2.58731 0.00004 0.00000 0.00607 0.00661 2.59392 D37 -0.00486 0.00001 0.00000 0.02339 0.02333 0.01847 D38 2.88957 0.00001 0.00000 0.02418 0.02423 2.91380 D39 -2.89602 -0.00001 0.00000 0.02301 0.02289 -2.87314 D40 -0.00160 0.00000 0.00000 0.02380 0.02379 0.02220 D41 -2.98705 0.00001 0.00000 -0.01828 -0.01847 -3.00551 D42 -1.15067 -0.00001 0.00000 -0.02065 -0.01996 -1.17063 D43 0.58077 -0.00001 0.00000 0.03298 0.03203 0.61280 D44 -0.09677 0.00002 0.00000 -0.01858 -0.01871 -0.11548 D45 1.73960 0.00000 0.00000 -0.02095 -0.02020 1.71941 D46 -2.81214 0.00000 0.00000 0.03268 0.03180 -2.78035 D47 1.00230 0.00001 0.00000 -0.08206 -0.08269 0.91961 D48 -0.99661 0.00000 0.00000 -0.08237 -0.08217 -1.07878 D49 -3.03475 0.00001 0.00000 -0.07812 -0.07800 -3.11275 D50 3.11634 0.00000 0.00000 -0.07796 -0.07838 3.03796 D51 1.11743 -0.00001 0.00000 -0.07827 -0.07786 1.03957 D52 -0.92071 0.00000 0.00000 -0.07402 -0.07368 -0.99440 D53 -1.12232 0.00000 0.00000 -0.07052 -0.07045 -1.19276 D54 -3.12123 -0.00001 0.00000 -0.07083 -0.06993 3.09203 D55 1.12381 0.00001 0.00000 -0.06658 -0.06575 1.05806 D56 -2.71405 -0.00001 0.00000 -0.15192 -0.15105 -2.86510 D57 1.56965 -0.00001 0.00000 -0.15656 -0.15645 1.41320 D58 -0.53978 -0.00001 0.00000 -0.14893 -0.14868 -0.68847 D59 0.84135 -0.00002 0.00000 -0.10185 -0.10155 0.73980 D60 -1.15814 -0.00002 0.00000 -0.10649 -0.10695 -1.26509 D61 3.01561 -0.00002 0.00000 -0.09886 -0.09918 2.91643 D62 -0.95091 -0.00001 0.00000 -0.09993 -0.10021 -1.05112 D63 -2.95039 -0.00001 0.00000 -0.10457 -0.10561 -3.05601 D64 1.22336 -0.00001 0.00000 -0.09694 -0.09785 1.12551 D65 0.18602 0.00004 0.00000 -0.06975 -0.06945 0.11657 D66 2.16161 0.00002 0.00000 -0.05028 -0.05185 2.10976 D67 -2.46956 -0.00001 0.00000 -0.01868 -0.01855 -2.48811 D68 -0.29821 -0.00004 0.00000 0.05225 0.05196 -0.24625 D69 1.78593 0.00003 0.00000 0.04680 0.04666 1.83260 D70 -2.37330 -0.00001 0.00000 0.05099 0.05090 -2.32240 D71 0.29730 0.00003 0.00000 -0.01462 -0.01445 0.28286 D72 -1.78697 -0.00003 0.00000 -0.00924 -0.00920 -1.79617 D73 2.37229 -0.00001 0.00000 -0.00573 -0.00576 2.36653 D74 -0.01468 0.00000 0.00000 0.19162 0.19140 0.17672 D75 -2.18329 0.00001 0.00000 0.19719 0.19769 -1.98560 D76 2.08115 0.00001 0.00000 0.20327 0.20295 2.28410 D77 2.15146 0.00001 0.00000 0.19950 0.19880 2.35026 D78 -0.01715 0.00002 0.00000 0.20507 0.20509 0.18794 D79 -2.03590 0.00002 0.00000 0.21116 0.21035 -1.82555 D80 -2.11338 0.00001 0.00000 0.20499 0.20515 -1.90823 D81 2.00119 0.00002 0.00000 0.21056 0.21144 2.21263 D82 -0.01755 0.00002 0.00000 0.21665 0.21669 0.19914 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.340510 0.001800 NO RMS Displacement 0.076160 0.001200 NO Predicted change in Energy=-2.547205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687487 -0.315993 0.078674 2 6 0 1.222626 0.336568 -1.138662 3 1 0 0.896046 -0.371770 -1.886279 4 6 0 -0.271158 1.749779 1.238139 5 6 0 -0.345140 0.339399 1.244275 6 6 0 -0.569704 2.413454 0.059154 7 1 0 -0.394845 3.486444 -0.001535 8 1 0 -0.588144 -1.399315 0.030576 9 1 0 0.081950 -0.219156 2.073755 10 1 0 0.229822 2.268892 2.051040 11 8 0 2.260323 2.234928 -0.476603 12 8 0 2.283044 -0.051999 -0.332824 13 6 0 1.172873 1.717760 -1.191330 14 1 0 0.830527 2.316082 -2.025454 15 6 0 -1.648312 1.861057 -0.851007 16 1 0 -1.579934 2.312543 -1.849085 17 1 0 -2.618774 2.180984 -0.447857 18 6 0 -1.616897 0.306797 -0.940441 19 1 0 -1.343055 -0.026960 -1.951101 20 1 0 -2.630093 -0.085992 -0.776724 21 6 0 3.061899 1.120540 -0.118801 22 1 0 3.961513 1.090000 -0.757345 23 1 0 3.340094 1.183031 0.937394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.357175 0.000000 3 H 2.524227 1.080430 0.000000 4 C 2.405224 3.142887 3.952888 0.000000 5 C 1.380350 2.852418 3.441899 1.412331 0.000000 6 C 2.732057 2.993437 3.700082 1.385497 2.399301 7 H 3.814524 3.719003 4.483801 2.137311 3.385026 8 H 1.088930 2.767543 2.633059 3.387547 2.134301 9 H 2.140504 3.453924 4.045727 2.167865 1.087394 10 H 3.378359 3.859240 4.787424 1.086861 2.168961 11 O 3.937653 2.262500 3.262410 3.095820 3.652791 12 O 3.010494 1.387388 2.106951 3.498324 3.089949 13 C 3.034798 1.383091 2.219398 2.826406 3.183774 14 H 3.695881 2.204227 2.692251 3.490766 3.997573 15 C 2.554807 3.263295 3.539924 2.504689 2.898949 16 H 3.379633 3.501931 3.652040 3.400081 3.871291 17 H 3.200313 4.316879 4.575978 2.922298 3.379964 18 C 1.513363 2.846589 2.769467 2.939289 2.528125 19 H 2.152508 2.715682 2.266422 3.804867 3.367563 20 H 2.135023 3.892685 3.707618 3.604761 3.080000 21 C 4.020014 2.244471 3.168894 3.653285 3.751809 22 H 4.928381 2.866106 3.578876 4.725756 4.808029 23 H 4.382451 3.083857 4.045233 3.667805 3.792999 6 7 8 9 10 6 C 0.000000 7 H 1.088836 0.000000 8 H 3.812921 4.889686 0.000000 9 H 3.378447 4.273831 2.452831 0.000000 10 H 2.151220 2.466922 4.266976 2.492542 0.000000 11 O 2.885820 2.973533 4.645290 4.155979 3.242385 12 O 3.790815 4.449878 3.192342 3.265636 3.909612 13 C 2.254834 2.646052 3.782908 3.950004 3.421411 14 H 2.513109 2.639608 4.477059 4.877633 4.120785 15 C 1.515563 2.221410 3.539939 3.984385 3.480746 16 H 2.161510 2.489160 4.277226 4.955808 4.299778 17 H 2.123627 2.617115 4.143778 4.406031 3.790345 18 C 2.556132 3.533427 2.216309 3.499726 4.026058 19 H 3.254968 4.128427 2.525924 4.273995 4.874629 20 H 3.345314 4.284804 2.558535 3.936767 4.660562 21 C 3.858994 4.190505 4.437882 3.934740 3.748010 22 H 4.790630 5.029120 5.245655 4.977954 4.816880 23 H 4.191869 4.487435 4.787680 3.724641 3.477513 11 12 13 14 15 11 O 0.000000 12 O 2.291555 0.000000 13 C 1.400302 2.258663 0.000000 14 H 2.109464 3.253092 1.082105 0.000000 15 C 3.944285 4.402710 2.845248 2.780470 0.000000 16 H 4.078885 4.776265 2.892119 2.416907 1.097577 17 H 4.879480 5.387696 3.891519 3.795358 1.098490 18 C 4.354959 3.963266 3.136332 3.347292 1.557148 19 H 4.502734 3.970899 3.154551 3.196847 2.206354 20 H 5.421523 4.933266 4.229417 4.393766 2.181837 21 C 1.418594 1.423821 2.252867 3.169174 4.823958 22 H 2.069717 2.074039 2.891183 3.593668 5.663342 23 H 2.066829 2.063033 3.084518 4.044774 5.342499 16 17 18 19 20 16 H 0.000000 17 H 1.749268 0.000000 18 C 2.202276 2.181507 0.000000 19 H 2.353677 2.960105 1.099007 0.000000 20 H 2.829446 2.290734 1.098932 1.743305 0.000000 21 C 5.095230 5.788166 4.819585 4.906902 5.855540 22 H 5.778767 6.677291 5.636097 5.550774 6.695715 23 H 5.766016 6.198625 5.372692 5.633770 6.339696 21 22 23 21 C 0.000000 22 H 1.103620 0.000000 23 H 1.094004 1.807472 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 -1.192192 -1.375683 0.205698 2 6 0 0.770134 -0.687290 -0.904105 3 1 0 0.456384 -1.340480 -1.705501 4 6 0 -0.777932 0.604295 1.506919 5 6 0 -0.877968 -0.801877 1.421172 6 6 0 -1.023706 1.346622 0.363176 7 1 0 -0.827197 2.417497 0.376446 8 1 0 -1.111173 -2.455660 0.092315 9 1 0 -0.489852 -1.420015 2.227211 10 1 0 -0.295624 1.061003 2.367189 11 8 0 1.819246 1.144124 -0.089126 12 8 0 1.795031 -1.147302 -0.089967 13 6 0 0.747585 0.695213 -0.870707 14 1 0 0.445039 1.351586 -1.676059 15 6 0 -2.080488 0.874642 -0.615280 16 1 0 -1.969705 1.386373 -1.579922 17 1 0 -3.058143 1.188455 -0.224906 18 6 0 -2.074579 -0.671260 -0.801996 19 1 0 -1.772476 -0.946480 -1.822194 20 1 0 -3.099827 -1.052708 -0.697042 21 6 0 2.587504 -0.006708 0.223558 22 1 0 3.507737 -0.015543 -0.385598 23 1 0 2.830482 -0.016331 1.290195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9516813 0.9950494 0.9247330 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 648.6220706110 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= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999525 -0.029531 0.001645 0.008695 Ang= -3.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490290769 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.000242751 -0.000574192 -0.000608594 2 6 -0.000734031 -0.000039049 0.000335943 3 1 0.000021089 0.000121579 -0.000065183 4 6 0.000196636 -0.000092532 -0.001179934 5 6 0.000390705 0.000578896 0.000767785 6 6 -0.000376870 0.000278680 0.001273631 7 1 0.000075780 -0.000012493 0.000092216 8 1 -0.000031149 -0.000064795 0.000266589 9 1 0.000036559 0.000072418 -0.000055655 10 1 0.000018598 0.000004346 0.000061595 11 8 -0.002703541 -0.000320186 0.000322368 12 8 -0.000150937 0.000523962 0.000185206 13 6 0.003025083 0.000244285 -0.000233690 14 1 -0.000184884 0.000156262 0.000278975 15 6 0.000461196 -0.000771596 -0.000375797 16 1 0.000216971 -0.000253593 -0.000117264 17 1 -0.000192775 -0.000146216 -0.000028735 18 6 -0.000645968 0.000496413 -0.000148962 19 1 -0.000127747 0.000060205 -0.000186401 20 1 -0.000029200 0.000318322 0.000258308 21 6 -0.000056793 -0.000559490 -0.001015015 22 1 0.000661652 -0.000177024 0.000294674 23 1 -0.000113123 0.000155794 -0.000122061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025083 RMS 0.000627180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001934264 RMS 0.000266033 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00072 0.00333 0.00360 0.00508 Eigenvalues --- 0.01346 0.01443 0.01499 0.01601 0.02301 Eigenvalues --- 0.02388 0.02531 0.02834 0.03216 0.03526 Eigenvalues --- 0.03612 0.04078 0.04362 0.04651 0.05184 Eigenvalues --- 0.05185 0.05470 0.07193 0.07203 0.07503 Eigenvalues --- 0.07548 0.07946 0.08522 0.09178 0.09466 Eigenvalues --- 0.09563 0.10126 0.10657 0.10975 0.11799 Eigenvalues --- 0.11866 0.12641 0.14548 0.18522 0.18970 Eigenvalues --- 0.23220 0.25494 0.25816 0.25865 0.28621 Eigenvalues --- 0.29302 0.29883 0.30407 0.31506 0.31907 Eigenvalues --- 0.31984 0.32746 0.33966 0.35263 0.35277 Eigenvalues --- 0.35974 0.36065 0.37356 0.38792 0.39101 Eigenvalues --- 0.41550 0.41591 0.43829 Eigenvectors required to have negative eigenvalues: R13 R1 D32 D36 D67 1 -0.56650 -0.55676 0.17541 -0.17365 0.15843 D26 R7 D14 D43 D31 1 -0.15330 0.12391 -0.11802 0.11707 0.11391 RFO step: Lambda0=2.202556354D-06 Lambda=-4.40679981D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04461662 RMS(Int)= 0.00111498 Iteration 2 RMS(Cart)= 0.00138438 RMS(Int)= 0.00034559 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00034559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45441 -0.00012 0.00000 -0.08035 -0.08040 4.37401 R2 2.60848 0.00064 0.00000 0.00404 0.00427 2.61275 R3 2.05778 0.00005 0.00000 0.00010 0.00010 2.05788 R4 2.85984 0.00046 0.00000 0.00271 0.00258 2.86242 R5 2.04172 -0.00004 0.00000 0.00137 0.00137 2.04308 R6 2.62178 -0.00033 0.00000 0.00795 0.00793 2.62971 R7 2.61366 -0.00013 0.00000 0.00134 0.00103 2.61469 R8 2.66892 -0.00034 0.00000 -0.00236 -0.00198 2.66694 R9 2.61821 -0.00080 0.00000 -0.00436 -0.00424 2.61397 R10 2.05387 0.00006 0.00000 0.00037 0.00037 2.05424 R11 2.05488 -0.00006 0.00000 -0.00050 -0.00050 2.05438 R12 2.05760 -0.00001 0.00000 0.00003 0.00003 2.05763 R13 4.26102 0.00000 0.00000 0.06346 0.06343 4.32445 R14 2.86400 0.00034 0.00000 -0.00100 -0.00107 2.86293 R15 2.64619 -0.00193 0.00000 -0.01235 -0.01245 2.63374 R16 2.68075 0.00038 0.00000 0.00365 0.00375 2.68451 R17 2.69063 -0.00039 0.00000 -0.00617 -0.00599 2.68464 R18 2.04488 -0.00007 0.00000 -0.00108 -0.00108 2.04381 R19 2.07412 0.00001 0.00000 0.00084 0.00084 2.07496 R20 2.07585 0.00012 0.00000 0.00055 0.00055 2.07640 R21 2.94258 -0.00070 0.00000 0.00000 -0.00025 2.94234 R22 2.07682 0.00012 0.00000 -0.00063 -0.00063 2.07619 R23 2.07668 -0.00005 0.00000 -0.00045 -0.00045 2.07623 R24 2.08554 0.00037 0.00000 0.00161 0.00161 2.08715 R25 2.06737 -0.00014 0.00000 -0.00069 -0.00069 2.06667 A1 1.67466 -0.00032 0.00000 0.01609 0.01624 1.69090 A2 1.75044 0.00016 0.00000 -0.00782 -0.00766 1.74278 A3 1.60676 0.00016 0.00000 0.02503 0.02488 1.63164 A4 2.07948 -0.00002 0.00000 -0.00263 -0.00261 2.07687 A5 2.12418 -0.00009 0.00000 -0.01066 -0.01153 2.11265 A6 2.02160 0.00012 0.00000 0.00098 0.00116 2.02276 A7 1.50166 0.00009 0.00000 0.03126 0.03177 1.53343 A8 1.81509 -0.00024 0.00000 -0.01932 -0.01883 1.79626 A9 1.84105 0.00014 0.00000 0.02196 0.02118 1.86223 A10 2.03681 0.00014 0.00000 -0.00350 -0.00353 2.03328 A11 2.23634 0.00001 0.00000 -0.01029 -0.01102 2.22531 A12 1.90636 -0.00014 0.00000 -0.00477 -0.00486 1.90149 A13 2.06095 0.00029 0.00000 0.00656 0.00616 2.06711 A14 2.09193 -0.00014 0.00000 -0.00173 -0.00153 2.09040 A15 2.10248 -0.00012 0.00000 -0.00405 -0.00387 2.09861 A16 2.07541 -0.00015 0.00000 -0.00420 -0.00449 2.07092 A17 2.09170 0.00012 0.00000 0.00303 0.00317 2.09487 A18 2.08943 0.00005 0.00000 0.00058 0.00073 2.09016 A19 2.07701 -0.00009 0.00000 0.00004 0.00012 2.07713 A20 1.72905 -0.00016 0.00000 -0.02282 -0.02268 1.70638 A21 2.08265 0.00002 0.00000 0.01623 0.01534 2.09799 A22 1.72038 -0.00002 0.00000 0.00956 0.00969 1.73006 A23 2.02639 0.00015 0.00000 -0.00079 -0.00063 2.02577 A24 1.67549 0.00002 0.00000 -0.01972 -0.01970 1.65579 A25 1.85190 0.00003 0.00000 -0.00286 -0.00342 1.84849 A26 1.84914 -0.00013 0.00000 0.00011 -0.00024 1.84890 A27 1.89103 -0.00012 0.00000 -0.01629 -0.01702 1.87401 A28 1.89805 0.00037 0.00000 0.00419 0.00380 1.90185 A29 2.20545 0.00002 0.00000 0.01265 0.01219 2.21764 A30 1.77536 -0.00059 0.00000 0.00153 0.00210 1.77746 A31 1.58319 0.00003 0.00000 -0.02734 -0.02694 1.55626 A32 2.02074 -0.00003 0.00000 0.00960 0.00935 2.03010 A33 1.93033 0.00006 0.00000 -0.00475 -0.00417 1.92616 A34 1.87778 -0.00005 0.00000 0.00377 0.00425 1.88204 A35 1.96486 0.00029 0.00000 0.00605 0.00434 1.96920 A36 1.84312 0.00014 0.00000 -0.00220 -0.00246 1.84066 A37 1.93596 -0.00019 0.00000 -0.00034 0.00011 1.93607 A38 1.90668 -0.00026 0.00000 -0.00294 -0.00238 1.90430 A39 1.96544 -0.00016 0.00000 0.00484 0.00311 1.96855 A40 1.91907 0.00010 0.00000 0.00100 0.00155 1.92061 A41 1.89527 0.00018 0.00000 -0.00578 -0.00524 1.89003 A42 1.94011 -0.00003 0.00000 -0.00344 -0.00299 1.93711 A43 1.90669 -0.00011 0.00000 -0.00187 -0.00127 1.90541 A44 1.83194 0.00005 0.00000 0.00511 0.00484 1.83678 A45 1.87540 -0.00021 0.00000 -0.00223 -0.00239 1.87301 A46 1.91389 0.00055 0.00000 0.00442 0.00446 1.91835 A47 1.92018 -0.00028 0.00000 -0.00739 -0.00735 1.91283 A48 1.91361 0.00032 0.00000 0.00389 0.00396 1.91757 A49 1.90844 -0.00011 0.00000 0.00334 0.00333 1.91177 A50 1.93145 -0.00027 0.00000 -0.00199 -0.00200 1.92946 D1 2.97035 0.00005 0.00000 0.04520 0.04491 3.01526 D2 0.93623 -0.00010 0.00000 0.04210 0.04203 0.97826 D3 -1.06935 0.00011 0.00000 0.04668 0.04711 -1.02224 D4 0.85667 0.00013 0.00000 0.04533 0.04499 0.90166 D5 -1.17745 -0.00002 0.00000 0.04223 0.04211 -1.13534 D6 3.10016 0.00019 0.00000 0.04682 0.04718 -3.13584 D7 -1.18048 -0.00004 0.00000 0.03982 0.03934 -1.14114 D8 3.06858 -0.00020 0.00000 0.03671 0.03646 3.10504 D9 1.06300 0.00001 0.00000 0.04130 0.04154 1.10454 D10 1.13025 0.00009 0.00000 0.01432 0.01408 1.14433 D11 -1.76476 0.00003 0.00000 0.01691 0.01666 -1.74810 D12 2.96802 0.00008 0.00000 0.01420 0.01424 2.98226 D13 0.07301 0.00002 0.00000 0.01680 0.01681 0.08983 D14 -0.54764 0.00011 0.00000 -0.02377 -0.02346 -0.57110 D15 2.84054 0.00005 0.00000 -0.02117 -0.02089 2.81965 D16 -1.30296 0.00023 0.00000 0.05391 0.05428 -1.24869 D17 0.87096 0.00015 0.00000 0.05370 0.05381 0.92477 D18 2.86632 0.00036 0.00000 0.05713 0.05750 2.92382 D19 0.41250 -0.00005 0.00000 0.08734 0.08732 0.49982 D20 2.58642 -0.00013 0.00000 0.08713 0.08685 2.67327 D21 -1.70140 0.00008 0.00000 0.09056 0.09054 -1.61087 D22 -3.09153 -0.00004 0.00000 0.04992 0.05007 -3.04146 D23 -0.91761 -0.00013 0.00000 0.04971 0.04960 -0.86801 D24 1.07775 0.00008 0.00000 0.05314 0.05329 1.13104 D25 -2.17128 0.00004 0.00000 0.00658 0.00707 -2.16421 D26 2.49541 0.00002 0.00000 -0.01854 -0.01882 2.47659 D27 -0.21250 0.00002 0.00000 0.02031 0.02016 -0.19233 D28 0.08663 -0.00003 0.00000 -0.05612 -0.05624 0.03039 D29 2.00286 -0.00060 0.00000 -0.06018 -0.06019 1.94267 D30 -1.74761 0.00002 0.00000 -0.01206 -0.01174 -1.75935 D31 1.78410 0.00021 0.00000 -0.00040 -0.00088 1.78322 D32 -2.58285 -0.00036 0.00000 -0.00446 -0.00483 -2.58769 D33 -0.05014 0.00026 0.00000 0.04366 0.04361 -0.00652 D34 -1.85503 0.00024 0.00000 -0.04253 -0.04269 -1.89772 D35 0.06120 -0.00033 0.00000 -0.04659 -0.04664 0.01456 D36 2.59392 0.00029 0.00000 0.00153 0.00181 2.59573 D37 0.01847 -0.00003 0.00000 -0.00825 -0.00826 0.01020 D38 2.91380 0.00004 0.00000 -0.01049 -0.01047 2.90333 D39 -2.87314 -0.00012 0.00000 -0.01109 -0.01113 -2.88427 D40 0.02220 -0.00006 0.00000 -0.01333 -0.01334 0.00886 D41 -3.00551 -0.00001 0.00000 0.01312 0.01304 -2.99248 D42 -1.17063 -0.00017 0.00000 0.01038 0.01061 -1.16002 D43 0.61280 -0.00023 0.00000 -0.02221 -0.02252 0.59028 D44 -0.11548 0.00008 0.00000 0.01633 0.01628 -0.09920 D45 1.71941 -0.00007 0.00000 0.01359 0.01384 1.73325 D46 -2.78035 -0.00014 0.00000 -0.01899 -0.01928 -2.79963 D47 0.91961 0.00019 0.00000 0.05095 0.05057 0.97018 D48 -1.07878 0.00010 0.00000 0.05172 0.05178 -1.02700 D49 -3.11275 0.00019 0.00000 0.04819 0.04824 -3.06451 D50 3.03796 0.00004 0.00000 0.04740 0.04712 3.08508 D51 1.03957 -0.00005 0.00000 0.04818 0.04833 1.08790 D52 -0.99440 0.00004 0.00000 0.04464 0.04478 -0.94961 D53 -1.19276 0.00020 0.00000 0.04404 0.04386 -1.14890 D54 3.09203 0.00010 0.00000 0.04482 0.04507 3.13710 D55 1.05806 0.00020 0.00000 0.04128 0.04153 1.09959 D56 -2.86510 0.00023 0.00000 0.08714 0.08745 -2.77765 D57 1.41320 0.00007 0.00000 0.09013 0.09018 1.50338 D58 -0.68847 0.00024 0.00000 0.08756 0.08762 -0.60085 D59 0.73980 0.00008 0.00000 0.05276 0.05286 0.79266 D60 -1.26509 -0.00009 0.00000 0.05575 0.05560 -1.20949 D61 2.91643 0.00009 0.00000 0.05318 0.05303 2.96946 D62 -1.05112 0.00006 0.00000 0.05246 0.05232 -0.99879 D63 -3.05601 -0.00010 0.00000 0.05544 0.05506 -3.00095 D64 1.12551 0.00007 0.00000 0.05288 0.05250 1.17801 D65 0.11657 0.00048 0.00000 0.05261 0.05275 0.16932 D66 2.10976 0.00020 0.00000 0.03663 0.03606 2.14582 D67 -2.48811 -0.00008 0.00000 0.00874 0.00877 -2.47934 D68 -0.24625 -0.00046 0.00000 -0.04033 -0.04041 -0.28666 D69 1.83260 0.00011 0.00000 -0.03450 -0.03456 1.79804 D70 -2.32240 -0.00005 0.00000 -0.03889 -0.03892 -2.36132 D71 0.28286 0.00022 0.00000 0.01269 0.01269 0.29555 D72 -1.79617 -0.00050 0.00000 0.00652 0.00652 -1.78965 D73 2.36653 -0.00030 0.00000 0.00441 0.00435 2.37089 D74 0.17672 -0.00021 0.00000 -0.11101 -0.11106 0.06566 D75 -1.98560 -0.00019 0.00000 -0.11331 -0.11313 -2.09873 D76 2.28410 -0.00016 0.00000 -0.11645 -0.11655 2.16755 D77 2.35026 -0.00006 0.00000 -0.11299 -0.11322 2.23704 D78 0.18794 -0.00004 0.00000 -0.11529 -0.11529 0.07265 D79 -1.82555 -0.00001 0.00000 -0.11843 -0.11870 -1.94425 D80 -1.90823 -0.00015 0.00000 -0.11761 -0.11756 -2.02580 D81 2.21263 -0.00013 0.00000 -0.11992 -0.11963 2.09300 D82 0.19914 -0.00011 0.00000 -0.12305 -0.12305 0.07609 Item Value Threshold Converged? Maximum Force 0.001934 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.194597 0.001800 NO RMS Displacement 0.044513 0.001200 NO Predicted change in Energy=-2.815359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645862 -0.307185 0.069668 2 6 0 1.203981 0.357298 -1.152644 3 1 0 0.879046 -0.315795 -1.933833 4 6 0 -0.290009 1.762620 1.237564 5 6 0 -0.316597 0.351591 1.239798 6 6 0 -0.607142 2.425549 0.065667 7 1 0 -0.454970 3.502292 0.010287 8 1 0 -0.523531 -1.388135 0.020073 9 1 0 0.136085 -0.195301 2.063110 10 1 0 0.190173 2.294730 2.054866 11 8 0 2.258819 2.215370 -0.414136 12 8 0 2.267877 -0.072678 -0.365403 13 6 0 1.190787 1.740716 -1.173378 14 1 0 0.856502 2.377335 -1.981269 15 6 0 -1.641600 1.849892 -0.879706 16 1 0 -1.511980 2.266372 -1.887371 17 1 0 -2.630544 2.193174 -0.545838 18 6 0 -1.627592 0.293343 -0.915207 19 1 0 -1.417403 -0.075293 -1.928622 20 1 0 -2.631509 -0.082123 -0.673747 21 6 0 3.059346 1.080377 -0.115820 22 1 0 3.953308 1.069614 -0.764337 23 1 0 3.349992 1.103311 0.938239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314628 0.000000 3 H 2.517823 1.081154 0.000000 4 C 2.403062 3.149608 3.967904 0.000000 5 C 1.382609 2.834779 3.456429 1.411281 0.000000 6 C 2.733010 3.007010 3.704284 1.383254 2.400896 7 H 3.814719 3.741059 4.487426 2.135388 3.384932 8 H 1.088981 2.721415 2.633417 3.385864 2.134760 9 H 2.144242 3.433197 4.067194 2.167149 1.087131 10 H 3.377858 3.881954 4.816545 1.087059 2.167242 11 O 3.877437 2.260643 3.258841 3.070769 3.583565 12 O 2.955360 1.391582 2.109012 3.532790 3.071837 13 C 3.018665 1.383636 2.214658 2.829467 3.166275 14 H 3.697308 2.210862 2.693642 3.471779 3.981843 15 C 2.558473 3.224851 3.486407 2.513414 2.914247 16 H 3.347141 3.400123 3.519481 3.392964 3.856750 17 H 3.251093 4.294443 4.531962 2.973887 3.454603 18 C 1.514729 2.842230 2.773424 2.929561 2.523123 19 H 2.154579 2.767839 2.309014 3.830624 3.381256 20 H 2.132162 3.890170 3.737167 3.541019 3.034565 21 C 3.960845 2.245044 3.163570 3.676314 3.710231 22 H 4.872731 2.866527 3.569057 4.742743 4.771185 23 H 4.325594 3.087667 4.045767 3.711319 3.754982 6 7 8 9 10 6 C 0.000000 7 H 1.088853 0.000000 8 H 3.814873 4.890918 0.000000 9 H 3.378020 4.270319 2.456003 0.000000 10 H 2.147030 2.460634 4.267698 2.490631 0.000000 11 O 2.913437 3.033308 4.573321 4.056364 3.222044 12 O 3.833104 4.509485 3.109820 3.233768 3.972301 13 C 2.288401 2.685653 3.762037 3.916046 3.424868 14 H 2.516848 2.636624 4.482034 4.847109 4.091602 15 C 1.514996 2.220496 3.541821 4.000393 3.487833 16 H 2.158339 2.499175 4.239198 4.937839 4.294108 17 H 2.126522 2.599267 4.193511 4.490619 3.838023 18 C 2.559245 3.539624 2.218348 3.495669 4.016360 19 H 3.299685 4.181478 2.513956 4.285050 4.906066 20 H 3.306541 4.248913 2.575000 3.893941 4.588752 21 C 3.909674 4.269894 4.353048 3.862712 3.797194 22 H 4.829614 5.094201 5.167003 4.915858 4.859012 23 H 4.262464 4.592814 4.696223 3.644301 3.556795 11 12 13 14 15 11 O 0.000000 12 O 2.288585 0.000000 13 C 1.393713 2.258615 0.000000 14 H 2.109178 3.256619 1.081536 0.000000 15 C 3.945072 4.386888 2.849663 2.780674 0.000000 16 H 4.048697 4.698389 2.844478 2.372938 1.098019 17 H 4.891187 5.400109 3.898859 3.775429 1.098782 18 C 4.364567 3.951067 3.178805 3.413244 1.557017 19 H 4.588618 4.003118 3.266640 3.344966 2.203821 20 H 5.409361 4.909089 4.264074 4.463717 2.180601 21 C 1.420579 1.420651 2.246327 3.164573 4.824372 22 H 2.075257 2.074766 2.872144 3.575090 5.650234 23 H 2.063069 2.062378 3.086644 4.045264 5.364540 16 17 18 19 20 16 H 0.000000 17 H 1.748214 0.000000 18 C 2.202570 2.179841 0.000000 19 H 2.343936 2.920573 1.098673 0.000000 20 H 2.870828 2.278890 1.098694 1.746085 0.000000 21 C 5.044006 5.813611 4.819318 4.966196 5.835111 22 H 5.706384 6.682607 5.636648 5.613458 6.685397 23 H 5.742435 6.257563 5.372862 5.686480 6.307306 21 22 23 21 C 0.000000 22 H 1.104472 0.000000 23 H 1.093637 1.806624 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 -1.129246 -1.370302 0.263620 2 6 0 0.758838 -0.694091 -0.891968 3 1 0 0.453679 -1.351392 -1.694294 4 6 0 -0.797741 0.676409 1.478439 5 6 0 -0.831231 -0.734273 1.454527 6 6 0 -1.077162 1.361821 0.309882 7 1 0 -0.918209 2.438547 0.278339 8 1 0 -1.010761 -2.450839 0.198196 9 1 0 -0.405539 -1.298182 2.280751 10 1 0 -0.339148 1.191273 2.318858 11 8 0 1.800578 1.144821 -0.089665 12 8 0 1.797099 -1.143748 -0.081830 13 6 0 0.752972 0.689528 -0.888204 14 1 0 0.445606 1.342238 -1.693943 15 6 0 -2.086244 0.808681 -0.675514 16 1 0 -1.925121 1.242356 -1.671311 17 1 0 -3.082873 1.151269 -0.364571 18 6 0 -2.078756 -0.747041 -0.738568 19 1 0 -1.840741 -1.098675 -1.751872 20 1 0 -3.091131 -1.121348 -0.533339 21 6 0 2.586498 0.000401 0.211465 22 1 0 3.499025 -0.003606 -0.410739 23 1 0 2.846227 0.002976 1.273809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531242 0.9986173 0.9271831 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 649.0874221207 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 0.020497 -0.001527 -0.006191 Ang= 2.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490554268 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.000064037 0.000148894 0.000024759 2 6 0.000120052 0.000239155 -0.000015866 3 1 0.000006821 0.000078867 -0.000063234 4 6 0.000036390 0.000123902 -0.000027663 5 6 -0.000086546 -0.000166927 -0.000047163 6 6 -0.000065291 -0.000062730 0.000061298 7 1 -0.000061511 0.000005297 -0.000003483 8 1 0.000028698 0.000010293 -0.000014097 9 1 0.000033602 0.000002708 -0.000018322 10 1 -0.000004469 0.000009190 -0.000003382 11 8 0.000155569 -0.000137909 0.000115650 12 8 -0.000275799 -0.000227130 0.000084075 13 6 -0.000039518 -0.000218644 -0.000090456 14 1 -0.000000133 -0.000005586 -0.000016561 15 6 -0.000030778 0.000132000 0.000128865 16 1 0.000102606 -0.000005964 0.000024308 17 1 0.000009152 0.000115998 -0.000133004 18 6 0.000111216 -0.000210426 -0.000017861 19 1 -0.000104738 -0.000077025 0.000020490 20 1 0.000033428 -0.000026778 0.000067706 21 6 -0.000016968 0.000261892 -0.000084571 22 1 -0.000016964 0.000038898 -0.000013816 23 1 0.000001144 -0.000027975 0.000022331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275799 RMS 0.000098471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203865 RMS 0.000047368 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00073 0.00343 0.00361 0.00502 Eigenvalues --- 0.01346 0.01444 0.01499 0.01602 0.02302 Eigenvalues --- 0.02391 0.02531 0.02835 0.03217 0.03530 Eigenvalues --- 0.03619 0.04080 0.04363 0.04655 0.05188 Eigenvalues --- 0.05190 0.05476 0.07200 0.07205 0.07504 Eigenvalues --- 0.07550 0.07948 0.08524 0.09198 0.09464 Eigenvalues --- 0.09566 0.10133 0.10658 0.10975 0.11803 Eigenvalues --- 0.11868 0.12644 0.14566 0.18592 0.18987 Eigenvalues --- 0.23179 0.25514 0.25819 0.25883 0.28659 Eigenvalues --- 0.29226 0.29885 0.30412 0.31510 0.31912 Eigenvalues --- 0.31989 0.32746 0.33969 0.35263 0.35277 Eigenvalues --- 0.35974 0.36065 0.37328 0.38792 0.39097 Eigenvalues --- 0.41571 0.41602 0.43839 Eigenvectors required to have negative eigenvalues: R13 R1 D36 D32 D67 1 -0.56689 -0.55626 -0.17504 0.17437 0.15781 D26 R7 D43 D14 D58 1 -0.15460 0.12382 0.11845 -0.11676 -0.11329 RFO step: Lambda0=8.359407818D-08 Lambda=-5.86500750D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02238972 RMS(Int)= 0.00029427 Iteration 2 RMS(Cart)= 0.00036933 RMS(Int)= 0.00007960 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37401 -0.00004 0.00000 -0.02004 -0.02004 4.35397 R2 2.61275 -0.00009 0.00000 -0.00011 -0.00008 2.61267 R3 2.05788 -0.00001 0.00000 -0.00010 -0.00010 2.05777 R4 2.86242 -0.00011 0.00000 -0.00067 -0.00068 2.86174 R5 2.04308 -0.00001 0.00000 0.00042 0.00042 2.04351 R6 2.62971 -0.00009 0.00000 0.00164 0.00163 2.63134 R7 2.61469 -0.00020 0.00000 -0.00089 -0.00096 2.61373 R8 2.66694 0.00011 0.00000 0.00051 0.00056 2.66750 R9 2.61397 -0.00004 0.00000 -0.00077 -0.00075 2.61322 R10 2.05424 0.00000 0.00000 0.00001 0.00001 2.05426 R11 2.05438 0.00000 0.00000 -0.00010 -0.00010 2.05428 R12 2.05763 0.00000 0.00000 0.00014 0.00014 2.05778 R13 4.32445 0.00003 0.00000 0.01692 0.01691 4.34136 R14 2.86293 -0.00009 0.00000 -0.00071 -0.00072 2.86221 R15 2.63374 0.00007 0.00000 -0.00038 -0.00040 2.63334 R16 2.68451 -0.00019 0.00000 -0.00156 -0.00152 2.68298 R17 2.68464 0.00015 0.00000 0.00134 0.00138 2.68602 R18 2.04381 0.00001 0.00000 -0.00012 -0.00012 2.04369 R19 2.07496 -0.00001 0.00000 0.00047 0.00047 2.07543 R20 2.07640 -0.00001 0.00000 -0.00017 -0.00017 2.07623 R21 2.94234 0.00019 0.00000 0.00179 0.00177 2.94410 R22 2.07619 -0.00001 0.00000 -0.00064 -0.00064 2.07555 R23 2.07623 -0.00001 0.00000 0.00009 0.00009 2.07632 R24 2.08715 0.00000 0.00000 0.00006 0.00006 2.08721 R25 2.06667 0.00002 0.00000 -0.00009 -0.00009 2.06658 A1 1.69090 0.00000 0.00000 0.00577 0.00582 1.69672 A2 1.74278 0.00000 0.00000 -0.00575 -0.00572 1.73706 A3 1.63164 0.00000 0.00000 0.01052 0.01047 1.64211 A4 2.07687 0.00000 0.00000 0.00013 0.00015 2.07703 A5 2.11265 0.00004 0.00000 -0.00495 -0.00514 2.10751 A6 2.02276 -0.00004 0.00000 0.00049 0.00059 2.02335 A7 1.53343 0.00005 0.00000 0.01142 0.01151 1.54495 A8 1.79626 -0.00013 0.00000 -0.01165 -0.01156 1.78470 A9 1.86223 0.00003 0.00000 0.00497 0.00481 1.86704 A10 2.03328 -0.00001 0.00000 0.00027 0.00031 2.03358 A11 2.22531 -0.00005 0.00000 -0.00456 -0.00463 2.22068 A12 1.90149 0.00008 0.00000 0.00075 0.00076 1.90226 A13 2.06711 -0.00002 0.00000 0.00133 0.00123 2.06834 A14 2.09040 0.00002 0.00000 -0.00001 0.00004 2.09044 A15 2.09861 0.00000 0.00000 -0.00169 -0.00164 2.09697 A16 2.07092 -0.00001 0.00000 -0.00160 -0.00169 2.06923 A17 2.09487 0.00000 0.00000 0.00144 0.00148 2.09635 A18 2.09016 0.00001 0.00000 -0.00009 -0.00004 2.09012 A19 2.07713 0.00000 0.00000 -0.00020 -0.00018 2.07695 A20 1.70638 -0.00003 0.00000 -0.00611 -0.00605 1.70032 A21 2.09799 0.00004 0.00000 0.00721 0.00705 2.10503 A22 1.73006 0.00002 0.00000 0.00531 0.00533 1.73540 A23 2.02577 -0.00003 0.00000 -0.00243 -0.00234 2.02342 A24 1.65579 0.00000 0.00000 -0.00970 -0.00975 1.64603 A25 1.84849 -0.00002 0.00000 -0.00085 -0.00093 1.84755 A26 1.84890 -0.00008 0.00000 -0.00244 -0.00249 1.84640 A27 1.87401 0.00002 0.00000 -0.00404 -0.00421 1.86981 A28 1.90185 0.00000 0.00000 -0.00075 -0.00075 1.90111 A29 2.21764 -0.00002 0.00000 0.00221 0.00218 2.21982 A30 1.77746 -0.00005 0.00000 0.00646 0.00656 1.78403 A31 1.55626 0.00002 0.00000 -0.00745 -0.00738 1.54888 A32 2.03010 0.00002 0.00000 0.00204 0.00206 2.03215 A33 1.92616 -0.00002 0.00000 -0.00362 -0.00348 1.92269 A34 1.88204 -0.00001 0.00000 0.00339 0.00352 1.88556 A35 1.96920 -0.00004 0.00000 0.00034 -0.00012 1.96908 A36 1.84066 -0.00003 0.00000 -0.00234 -0.00240 1.83825 A37 1.93607 0.00002 0.00000 0.00023 0.00035 1.93642 A38 1.90430 0.00007 0.00000 0.00200 0.00214 1.90644 A39 1.96855 -0.00002 0.00000 0.00083 0.00037 1.96892 A40 1.92061 -0.00002 0.00000 0.00155 0.00170 1.92232 A41 1.89003 -0.00002 0.00000 -0.00365 -0.00352 1.88651 A42 1.93711 0.00003 0.00000 -0.00007 0.00005 1.93717 A43 1.90541 0.00004 0.00000 0.00035 0.00050 1.90591 A44 1.83678 -0.00002 0.00000 0.00087 0.00081 1.83759 A45 1.87301 0.00001 0.00000 -0.00033 -0.00034 1.87266 A46 1.91835 -0.00003 0.00000 -0.00060 -0.00059 1.91776 A47 1.91283 0.00001 0.00000 0.00033 0.00033 1.91316 A48 1.91757 0.00003 0.00000 0.00026 0.00028 1.91785 A49 1.91177 -0.00003 0.00000 -0.00057 -0.00058 1.91119 A50 1.92946 0.00001 0.00000 0.00087 0.00087 1.93032 D1 3.01526 0.00003 0.00000 0.02118 0.02116 3.03642 D2 0.97826 0.00004 0.00000 0.01904 0.01904 0.99730 D3 -1.02224 0.00000 0.00000 0.02134 0.02137 -1.00087 D4 0.90166 0.00003 0.00000 0.02086 0.02082 0.92248 D5 -1.13534 0.00004 0.00000 0.01872 0.01870 -1.11664 D6 -3.13584 0.00000 0.00000 0.02102 0.02103 -3.11481 D7 -1.14114 0.00007 0.00000 0.01888 0.01877 -1.12237 D8 3.10504 0.00008 0.00000 0.01674 0.01665 3.12170 D9 1.10454 0.00004 0.00000 0.01904 0.01898 1.12353 D10 1.14433 0.00000 0.00000 0.00685 0.00680 1.15113 D11 -1.74810 0.00002 0.00000 0.00798 0.00792 -1.74018 D12 2.98226 0.00000 0.00000 0.00363 0.00365 2.98591 D13 0.08983 0.00001 0.00000 0.00476 0.00477 0.09460 D14 -0.57110 -0.00001 0.00000 -0.00820 -0.00813 -0.57923 D15 2.81965 0.00001 0.00000 -0.00707 -0.00701 2.81264 D16 -1.24869 0.00002 0.00000 0.03075 0.03082 -1.21787 D17 0.92477 0.00004 0.00000 0.03245 0.03246 0.95723 D18 2.92382 0.00000 0.00000 0.03230 0.03238 2.95619 D19 0.49982 0.00003 0.00000 0.04327 0.04327 0.54309 D20 2.67327 0.00005 0.00000 0.04497 0.04491 2.71818 D21 -1.61087 0.00000 0.00000 0.04482 0.04483 -1.56604 D22 -3.04146 0.00003 0.00000 0.03176 0.03179 -3.00968 D23 -0.86801 0.00005 0.00000 0.03345 0.03343 -0.83458 D24 1.13104 0.00000 0.00000 0.03330 0.03334 1.16438 D25 -2.16421 -0.00003 0.00000 0.00074 0.00085 -2.16336 D26 2.47659 -0.00001 0.00000 -0.00643 -0.00646 2.47013 D27 -0.19233 -0.00003 0.00000 0.00116 0.00115 -0.19118 D28 0.03039 -0.00002 0.00000 -0.02545 -0.02546 0.00493 D29 1.94267 -0.00007 0.00000 -0.02028 -0.02025 1.92242 D30 -1.75935 -0.00005 0.00000 -0.01311 -0.01305 -1.77240 D31 1.78322 0.00004 0.00000 -0.00806 -0.00814 1.77508 D32 -2.58769 -0.00001 0.00000 -0.00289 -0.00293 -2.59062 D33 -0.00652 0.00001 0.00000 0.00428 0.00427 -0.00225 D34 -1.89772 0.00008 0.00000 -0.01478 -0.01482 -1.91253 D35 0.01456 0.00004 0.00000 -0.00961 -0.00961 0.00496 D36 2.59573 0.00005 0.00000 -0.00244 -0.00241 2.59332 D37 0.01020 -0.00001 0.00000 -0.00950 -0.00951 0.00069 D38 2.90333 -0.00003 0.00000 -0.01041 -0.01040 2.89293 D39 -2.88427 0.00001 0.00000 -0.00759 -0.00760 -2.89187 D40 0.00886 -0.00001 0.00000 -0.00849 -0.00849 0.00037 D41 -2.99248 0.00002 0.00000 0.00399 0.00397 -2.98851 D42 -1.16002 0.00002 0.00000 0.00646 0.00651 -1.15351 D43 0.59028 0.00001 0.00000 -0.00702 -0.00710 0.58318 D44 -0.09920 0.00000 0.00000 0.00231 0.00230 -0.09691 D45 1.73325 0.00001 0.00000 0.00478 0.00484 1.73809 D46 -2.79963 -0.00001 0.00000 -0.00870 -0.00877 -2.80840 D47 0.97018 0.00003 0.00000 0.02225 0.02223 0.99241 D48 -1.02700 0.00004 0.00000 0.02175 0.02176 -1.00524 D49 -3.06451 0.00002 0.00000 0.02078 0.02077 -3.04374 D50 3.08508 0.00002 0.00000 0.02175 0.02175 3.10683 D51 1.08790 0.00003 0.00000 0.02126 0.02129 1.10919 D52 -0.94961 0.00001 0.00000 0.02028 0.02030 -0.92931 D53 -1.14890 -0.00001 0.00000 0.01802 0.01808 -1.13082 D54 3.13710 0.00001 0.00000 0.01753 0.01762 -3.12847 D55 1.09959 -0.00001 0.00000 0.01655 0.01663 1.11621 D56 -2.77765 0.00003 0.00000 0.04473 0.04480 -2.73285 D57 1.50338 0.00008 0.00000 0.04753 0.04753 1.55091 D58 -0.60085 0.00002 0.00000 0.04251 0.04251 -0.55834 D59 0.79266 0.00002 0.00000 0.03359 0.03362 0.82628 D60 -1.20949 0.00006 0.00000 0.03638 0.03635 -1.17314 D61 2.96946 0.00000 0.00000 0.03136 0.03133 3.00079 D62 -0.99879 0.00000 0.00000 0.03312 0.03310 -0.96570 D63 -3.00095 0.00005 0.00000 0.03591 0.03583 -2.96512 D64 1.17801 -0.00001 0.00000 0.03089 0.03081 1.20882 D65 0.16932 0.00000 0.00000 0.01429 0.01431 0.18363 D66 2.14582 -0.00001 0.00000 0.01248 0.01235 2.15817 D67 -2.47934 0.00000 0.00000 0.00780 0.00781 -2.47153 D68 -0.28666 -0.00001 0.00000 -0.01371 -0.01374 -0.30040 D69 1.79804 0.00001 0.00000 -0.01393 -0.01394 1.78410 D70 -2.36132 0.00001 0.00000 -0.01302 -0.01303 -2.37434 D71 0.29555 0.00003 0.00000 0.00769 0.00771 0.30326 D72 -1.78965 0.00005 0.00000 0.00846 0.00846 -1.78119 D73 2.37089 0.00003 0.00000 0.00758 0.00758 2.37847 D74 0.06566 -0.00003 0.00000 -0.05597 -0.05597 0.00969 D75 -2.09873 -0.00002 0.00000 -0.05859 -0.05853 -2.15726 D76 2.16755 -0.00003 0.00000 -0.05981 -0.05983 2.10772 D77 2.23704 -0.00006 0.00000 -0.06032 -0.06037 2.17668 D78 0.07265 -0.00005 0.00000 -0.06293 -0.06293 0.00972 D79 -1.94425 -0.00007 0.00000 -0.06416 -0.06423 -2.00848 D80 -2.02580 -0.00004 0.00000 -0.06184 -0.06181 -2.08761 D81 2.09300 -0.00003 0.00000 -0.06445 -0.06437 2.02862 D82 0.07609 -0.00005 0.00000 -0.06567 -0.06567 0.01042 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.105105 0.001800 NO RMS Displacement 0.022384 0.001200 NO Predicted change in Energy=-3.138739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630765 -0.304343 0.067328 2 6 0 1.198451 0.370098 -1.160520 3 1 0 0.871314 -0.285724 -1.955666 4 6 0 -0.301575 1.766291 1.239543 5 6 0 -0.306280 0.354722 1.238582 6 6 0 -0.622692 2.428156 0.068600 7 1 0 -0.483010 3.506832 0.016533 8 1 0 -0.495708 -1.383540 0.013913 9 1 0 0.159191 -0.186896 2.058171 10 1 0 0.167701 2.303980 2.059533 11 8 0 2.261415 2.207949 -0.387509 12 8 0 2.260372 -0.080276 -0.380528 13 6 0 1.196009 1.753222 -1.162095 14 1 0 0.868115 2.405386 -1.960060 15 6 0 -1.635106 1.844077 -0.894690 16 1 0 -1.468875 2.240877 -1.905190 17 1 0 -2.630791 2.204286 -0.601457 18 6 0 -1.634319 0.286137 -0.900932 19 1 0 -1.457899 -0.103179 -1.912687 20 1 0 -2.632857 -0.076838 -0.620918 21 6 0 3.059160 1.065289 -0.116055 22 1 0 3.947806 1.063205 -0.771981 23 1 0 3.357519 1.067364 0.936045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304021 0.000000 3 H 2.519741 1.081378 0.000000 4 C 2.402078 3.155905 3.974392 0.000000 5 C 1.382567 2.831985 3.464118 1.411578 0.000000 6 C 2.732512 3.010465 3.700655 1.382855 2.401688 7 H 3.814377 3.748582 4.484110 2.134984 3.385327 8 H 1.088926 2.706421 2.636890 3.385453 2.134772 9 H 2.145059 3.427867 4.077716 2.167348 1.087078 10 H 3.377836 3.895008 4.829437 1.087066 2.167539 11 O 3.857875 2.259455 3.257284 3.067780 3.559731 12 O 2.934188 1.392444 2.110155 3.549368 3.065688 13 C 3.013663 1.383128 2.211896 2.830334 3.158469 14 H 3.701294 2.211512 2.691116 3.466132 3.976900 15 C 2.559275 3.205047 3.455989 2.517798 2.921439 16 H 3.327372 3.342002 3.444233 3.387796 3.846103 17 H 3.277285 4.282510 4.505415 3.001061 3.494279 18 C 1.514370 2.845878 2.778072 2.923815 2.519109 19 H 2.155244 2.801061 2.336751 3.842988 3.386206 20 H 2.129275 3.894848 3.755582 3.506183 3.009476 21 C 3.940186 2.244200 3.161657 3.691014 3.696773 22 H 4.851591 2.861872 3.561674 4.753714 4.758314 23 H 4.306119 3.089230 4.046487 3.737590 3.744704 6 7 8 9 10 6 C 0.000000 7 H 1.088928 0.000000 8 H 3.814203 4.890390 0.000000 9 H 3.377607 4.268997 2.457608 0.000000 10 H 2.145683 2.458481 4.268779 2.490891 0.000000 11 O 2.928241 3.063040 4.545510 4.016962 3.221937 12 O 3.847857 4.533338 3.074095 3.220805 4.002230 13 C 2.297350 2.698780 3.752889 3.899892 3.426315 14 H 2.517634 2.635458 4.484701 4.834116 4.081420 15 C 1.514615 2.218650 3.541370 4.007960 3.491283 16 H 2.155677 2.503516 4.215022 4.924724 4.289684 17 H 2.128745 2.586793 4.220161 4.536008 3.862947 18 C 2.559615 3.541205 2.218377 3.492381 4.010401 19 H 3.321253 4.207669 2.505379 4.288321 4.920926 20 H 3.284996 4.227397 2.584160 3.871067 4.549312 21 C 3.930335 4.304146 4.318651 3.834716 3.824666 22 H 4.843461 5.121054 5.133128 4.891432 4.883255 23 H 4.294915 4.641785 4.658821 3.614088 3.600886 11 12 13 14 15 11 O 0.000000 12 O 2.288236 0.000000 13 C 1.393502 2.259520 0.000000 14 H 2.110256 3.257579 1.081472 0.000000 15 C 3.946202 4.375186 2.845167 2.777804 0.000000 16 H 4.027344 4.649691 2.809200 2.343415 1.098268 17 H 4.896883 5.402917 3.893864 3.758801 1.098692 18 C 4.374209 3.946353 3.198641 3.446033 1.557953 19 H 4.636893 4.021639 3.324582 3.421328 2.204433 20 H 5.406351 4.899132 4.278108 4.495725 2.181828 21 C 1.419773 1.421382 2.244723 3.161786 4.821713 22 H 2.074168 2.075624 2.863686 3.563352 5.638592 23 H 2.062566 2.062564 3.089452 4.046586 5.374121 16 17 18 19 20 16 H 0.000000 17 H 1.746742 0.000000 18 C 2.203841 2.182187 0.000000 19 H 2.344093 2.901619 1.098334 0.000000 20 H 2.894134 2.281209 1.098743 1.746392 0.000000 21 C 5.008603 5.823098 4.822017 4.999703 5.827383 22 H 5.657871 6.679003 5.637426 5.646531 6.680392 23 H 5.722222 6.286204 5.376174 5.716091 6.294278 21 22 23 21 C 0.000000 22 H 1.104506 0.000000 23 H 1.093589 1.807155 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 -1.107882 -1.367156 0.281560 2 6 0 0.756014 -0.690506 -0.891705 3 1 0 0.450883 -1.343278 -1.698031 4 6 0 -0.810001 0.699141 1.469696 5 6 0 -0.816046 -0.712412 1.463775 6 6 0 -1.097199 1.365313 0.292402 7 1 0 -0.955053 2.444010 0.247998 8 1 0 -0.972413 -2.446309 0.228299 9 1 0 -0.374489 -1.257301 2.294355 10 1 0 -0.363606 1.233546 2.304474 11 8 0 1.798449 1.143581 -0.082637 12 8 0 1.794992 -1.144653 -0.083511 13 6 0 0.754959 0.692618 -0.888619 14 1 0 0.450418 1.347833 -1.693311 15 6 0 -2.082503 0.785583 -0.701151 16 1 0 -1.887347 1.185629 -1.705178 17 1 0 -3.085740 1.145857 -0.434989 18 6 0 -2.083049 -0.772327 -0.712695 19 1 0 -1.878436 -1.158398 -1.720376 20 1 0 -3.089466 -1.135185 -0.462301 21 6 0 2.587082 -0.000842 0.207381 22 1 0 3.493938 -0.001650 -0.423130 23 1 0 2.855538 -0.002653 1.267507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534844 0.9993409 0.9276680 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 649.1836128880 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006152 -0.000208 -0.001809 Ang= 0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584440 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 0.000047801 -0.000104299 -0.000070677 2 6 -0.000202349 -0.000281777 0.000006086 3 1 -0.000023007 -0.000063651 0.000043565 4 6 0.000022953 -0.000132271 0.000001357 5 6 0.000044152 0.000161941 0.000059877 6 6 -0.000045537 0.000073994 0.000015125 7 1 0.000021150 0.000001941 0.000011904 8 1 0.000010653 -0.000008038 0.000016768 9 1 -0.000028710 -0.000002572 0.000017145 10 1 -0.000002054 -0.000011515 0.000005917 11 8 -0.000355804 0.000222372 -0.000016426 12 8 0.000305206 0.000345905 -0.000053610 13 6 0.000266637 0.000245710 0.000062693 14 1 0.000020894 0.000014309 0.000020211 15 6 0.000057070 -0.000126855 -0.000113316 16 1 0.000002088 -0.000017787 -0.000027352 17 1 -0.000030382 -0.000073390 0.000028023 18 6 -0.000123400 0.000151722 0.000005780 19 1 0.000009729 0.000043764 -0.000031942 20 1 -0.000014257 0.000049959 0.000028276 21 6 -0.000014330 -0.000469893 -0.000010661 22 1 0.000024591 -0.000064341 0.000023328 23 1 0.000006907 0.000044771 -0.000022070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469893 RMS 0.000123210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299249 RMS 0.000051843 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03876 0.00065 0.00154 0.00353 0.00512 Eigenvalues --- 0.01346 0.01443 0.01500 0.01602 0.02300 Eigenvalues --- 0.02422 0.02541 0.02832 0.03215 0.03536 Eigenvalues --- 0.03629 0.04080 0.04363 0.04655 0.05177 Eigenvalues --- 0.05193 0.05468 0.07111 0.07203 0.07505 Eigenvalues --- 0.07530 0.07946 0.08526 0.09186 0.09499 Eigenvalues --- 0.09601 0.10119 0.10657 0.10992 0.11803 Eigenvalues --- 0.11867 0.12659 0.14570 0.18603 0.18964 Eigenvalues --- 0.23165 0.25508 0.25797 0.25893 0.28662 Eigenvalues --- 0.29213 0.29885 0.30411 0.31511 0.31913 Eigenvalues --- 0.31958 0.32748 0.33970 0.35263 0.35277 Eigenvalues --- 0.35974 0.36064 0.37318 0.38792 0.39097 Eigenvalues --- 0.41573 0.41598 0.43839 Eigenvectors required to have negative eigenvalues: R13 R1 D36 D32 D67 1 -0.56417 -0.56017 -0.17639 0.17175 0.15722 D26 R7 D43 D14 D30 1 -0.15274 0.12370 0.11822 -0.11644 -0.11352 RFO step: Lambda0=7.056700773D-08 Lambda=-4.64529324D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00367226 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35397 -0.00001 0.00000 -0.00547 -0.00547 4.34849 R2 2.61267 0.00008 0.00000 0.00035 0.00035 2.61302 R3 2.05777 0.00001 0.00000 0.00001 0.00001 2.05778 R4 2.86174 0.00011 0.00000 0.00046 0.00046 2.86220 R5 2.04351 0.00001 0.00000 0.00007 0.00007 2.04358 R6 2.63134 0.00004 0.00000 0.00091 0.00091 2.63225 R7 2.61373 0.00022 0.00000 0.00055 0.00055 2.61428 R8 2.66750 -0.00011 0.00000 -0.00025 -0.00025 2.66725 R9 2.61322 0.00004 0.00000 -0.00020 -0.00020 2.61302 R10 2.05426 0.00000 0.00000 0.00001 0.00001 2.05427 R11 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R12 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R13 4.34136 0.00000 0.00000 0.00651 0.00651 4.34787 R14 2.86221 0.00008 0.00000 -0.00004 -0.00004 2.86216 R15 2.63334 -0.00015 0.00000 -0.00133 -0.00133 2.63201 R16 2.68298 0.00030 0.00000 0.00195 0.00195 2.68493 R17 2.68602 -0.00029 0.00000 -0.00233 -0.00233 2.68369 R18 2.04369 -0.00001 0.00000 -0.00010 -0.00010 2.04358 R19 2.07543 0.00002 0.00000 0.00010 0.00010 2.07552 R20 2.07623 0.00001 0.00000 0.00006 0.00006 2.07629 R21 2.94410 -0.00016 0.00000 -0.00040 -0.00040 2.94370 R22 2.07555 0.00001 0.00000 -0.00002 -0.00002 2.07553 R23 2.07632 0.00000 0.00000 -0.00004 -0.00004 2.07628 R24 2.08721 0.00001 0.00000 0.00009 0.00009 2.08730 R25 2.06658 -0.00002 0.00000 -0.00008 -0.00008 2.06650 A1 1.69672 0.00001 0.00000 0.00160 0.00160 1.69832 A2 1.73706 0.00000 0.00000 -0.00072 -0.00072 1.73634 A3 1.64211 0.00000 0.00000 0.00176 0.00176 1.64386 A4 2.07703 0.00000 0.00000 -0.00006 -0.00006 2.07697 A5 2.10751 -0.00004 0.00000 -0.00130 -0.00131 2.10621 A6 2.02335 0.00004 0.00000 0.00026 0.00026 2.02361 A7 1.54495 -0.00003 0.00000 0.00117 0.00117 1.54612 A8 1.78470 0.00009 0.00000 -0.00015 -0.00014 1.78456 A9 1.86704 -0.00001 0.00000 0.00137 0.00137 1.86840 A10 2.03358 0.00001 0.00000 -0.00072 -0.00072 2.03286 A11 2.22068 0.00006 0.00000 0.00037 0.00037 2.22105 A12 1.90226 -0.00008 0.00000 -0.00098 -0.00098 1.90127 A13 2.06834 0.00002 0.00000 0.00060 0.00059 2.06893 A14 2.09044 -0.00002 0.00000 -0.00022 -0.00022 2.09022 A15 2.09697 0.00000 0.00000 -0.00029 -0.00029 2.09668 A16 2.06923 0.00001 0.00000 -0.00034 -0.00035 2.06889 A17 2.09635 0.00000 0.00000 0.00035 0.00035 2.09670 A18 2.09012 -0.00001 0.00000 0.00015 0.00016 2.09027 A19 2.07695 0.00000 0.00000 -0.00007 -0.00007 2.07688 A20 1.70032 0.00001 0.00000 -0.00182 -0.00182 1.69850 A21 2.10503 -0.00002 0.00000 0.00109 0.00109 2.10612 A22 1.73540 -0.00001 0.00000 0.00068 0.00068 1.73608 A23 2.02342 0.00003 0.00000 0.00027 0.00027 2.02370 A24 1.64603 0.00000 0.00000 -0.00190 -0.00190 1.64413 A25 1.84755 -0.00005 0.00000 -0.00096 -0.00097 1.84658 A26 1.84640 0.00010 0.00000 0.00064 0.00063 1.84704 A27 1.86981 -0.00003 0.00000 -0.00146 -0.00147 1.86834 A28 1.90111 0.00002 0.00000 0.00055 0.00054 1.90165 A29 2.21982 0.00001 0.00000 0.00087 0.00087 2.22069 A30 1.78403 0.00001 0.00000 0.00016 0.00016 1.78419 A31 1.54888 -0.00001 0.00000 -0.00256 -0.00256 1.54632 A32 2.03215 -0.00002 0.00000 0.00079 0.00079 2.03294 A33 1.92269 0.00002 0.00000 0.00003 0.00003 1.92272 A34 1.88556 0.00001 0.00000 0.00044 0.00045 1.88600 A35 1.96908 0.00003 0.00000 0.00003 0.00002 1.96910 A36 1.83825 0.00002 0.00000 -0.00004 -0.00004 1.83821 A37 1.93642 -0.00001 0.00000 0.00024 0.00024 1.93666 A38 1.90644 -0.00007 0.00000 -0.00072 -0.00071 1.90573 A39 1.96892 0.00001 0.00000 0.00025 0.00024 1.96916 A40 1.92232 0.00002 0.00000 0.00033 0.00034 1.92265 A41 1.88651 0.00002 0.00000 -0.00052 -0.00051 1.88600 A42 1.93717 -0.00003 0.00000 -0.00046 -0.00046 1.93671 A43 1.90591 -0.00003 0.00000 -0.00020 -0.00019 1.90571 A44 1.83759 0.00002 0.00000 0.00060 0.00060 1.83819 A45 1.87266 0.00001 0.00000 -0.00024 -0.00025 1.87242 A46 1.91776 0.00006 0.00000 0.00031 0.00031 1.91807 A47 1.91316 -0.00004 0.00000 -0.00132 -0.00132 1.91184 A48 1.91785 -0.00003 0.00000 0.00015 0.00016 1.91801 A49 1.91119 0.00002 0.00000 0.00133 0.00133 1.91252 A50 1.93032 -0.00002 0.00000 -0.00023 -0.00023 1.93010 D1 3.03642 -0.00002 0.00000 0.00305 0.00305 3.03948 D2 0.99730 -0.00003 0.00000 0.00354 0.00354 1.00084 D3 -1.00087 0.00003 0.00000 0.00417 0.00417 -0.99670 D4 0.92248 -0.00001 0.00000 0.00286 0.00286 0.92534 D5 -1.11664 -0.00003 0.00000 0.00334 0.00334 -1.11330 D6 -3.11481 0.00003 0.00000 0.00398 0.00398 -3.11083 D7 -1.12237 -0.00005 0.00000 0.00232 0.00232 -1.12004 D8 3.12170 -0.00007 0.00000 0.00281 0.00280 3.12450 D9 1.12353 -0.00001 0.00000 0.00344 0.00344 1.12697 D10 1.15113 0.00001 0.00000 0.00119 0.00119 1.15232 D11 -1.74018 -0.00001 0.00000 0.00047 0.00047 -1.73972 D12 2.98591 0.00001 0.00000 0.00130 0.00130 2.98721 D13 0.09460 -0.00001 0.00000 0.00058 0.00058 0.09517 D14 -0.57923 0.00001 0.00000 -0.00159 -0.00159 -0.58082 D15 2.81264 -0.00001 0.00000 -0.00231 -0.00231 2.81033 D16 -1.21787 0.00000 0.00000 0.00431 0.00431 -1.21355 D17 0.95723 -0.00002 0.00000 0.00414 0.00414 0.96137 D18 2.95619 0.00002 0.00000 0.00475 0.00475 2.96094 D19 0.54309 0.00000 0.00000 0.00703 0.00703 0.55012 D20 2.71818 -0.00002 0.00000 0.00686 0.00686 2.72504 D21 -1.56604 0.00003 0.00000 0.00747 0.00747 -1.55857 D22 -3.00968 -0.00001 0.00000 0.00417 0.00417 -3.00551 D23 -0.83458 -0.00003 0.00000 0.00400 0.00400 -0.83058 D24 1.16438 0.00002 0.00000 0.00461 0.00461 1.16899 D25 -2.16336 0.00003 0.00000 0.00100 0.00101 -2.16236 D26 2.47013 0.00001 0.00000 -0.00008 -0.00008 2.47004 D27 -0.19118 0.00002 0.00000 0.00210 0.00210 -0.18908 D28 0.00493 -0.00001 0.00000 -0.00479 -0.00479 0.00014 D29 1.92242 -0.00001 0.00000 -0.00506 -0.00506 1.91736 D30 -1.77240 0.00002 0.00000 -0.00054 -0.00054 -1.77294 D31 1.77508 -0.00003 0.00000 -0.00190 -0.00190 1.77317 D32 -2.59062 -0.00003 0.00000 -0.00217 -0.00217 -2.59279 D33 -0.00225 0.00000 0.00000 0.00235 0.00235 0.00009 D34 -1.91253 -0.00007 0.00000 -0.00484 -0.00484 -1.91737 D35 0.00496 -0.00007 0.00000 -0.00511 -0.00511 -0.00015 D36 2.59332 -0.00004 0.00000 -0.00059 -0.00059 2.59273 D37 0.00069 0.00000 0.00000 -0.00069 -0.00069 0.00000 D38 2.89293 0.00002 0.00000 0.00006 0.00006 2.89298 D39 -2.89187 -0.00002 0.00000 -0.00101 -0.00101 -2.89288 D40 0.00037 0.00000 0.00000 -0.00027 -0.00027 0.00010 D41 -2.98851 -0.00001 0.00000 0.00133 0.00133 -2.98718 D42 -1.15351 -0.00002 0.00000 0.00100 0.00100 -1.15251 D43 0.58318 -0.00002 0.00000 -0.00213 -0.00213 0.58105 D44 -0.09691 0.00000 0.00000 0.00166 0.00166 -0.09524 D45 1.73809 -0.00001 0.00000 0.00133 0.00133 1.73942 D46 -2.80840 0.00000 0.00000 -0.00180 -0.00180 -2.81020 D47 0.99241 0.00000 0.00000 0.00405 0.00405 0.99645 D48 -1.00524 -0.00001 0.00000 0.00393 0.00393 -1.00131 D49 -3.04374 0.00000 0.00000 0.00370 0.00370 -3.04004 D50 3.10683 0.00000 0.00000 0.00365 0.00365 3.11048 D51 1.10919 -0.00002 0.00000 0.00353 0.00353 1.11272 D52 -0.92931 0.00000 0.00000 0.00330 0.00330 -0.92602 D53 -1.13082 0.00002 0.00000 0.00362 0.00362 -1.12720 D54 -3.12847 0.00001 0.00000 0.00349 0.00350 -3.12497 D55 1.11621 0.00003 0.00000 0.00326 0.00327 1.11948 D56 -2.73285 0.00001 0.00000 0.00721 0.00721 -2.72564 D57 1.55091 -0.00003 0.00000 0.00699 0.00699 1.55790 D58 -0.55834 0.00003 0.00000 0.00756 0.00756 -0.55077 D59 0.82628 0.00000 0.00000 0.00394 0.00394 0.83022 D60 -1.17314 -0.00004 0.00000 0.00372 0.00372 -1.16942 D61 3.00079 0.00003 0.00000 0.00430 0.00429 3.00509 D62 -0.96570 0.00002 0.00000 0.00410 0.00410 -0.96160 D63 -2.96512 -0.00002 0.00000 0.00389 0.00388 -2.96124 D64 1.20882 0.00004 0.00000 0.00446 0.00446 1.21327 D65 0.18363 0.00004 0.00000 0.00557 0.00557 0.18920 D66 2.15817 0.00001 0.00000 0.00421 0.00421 2.16238 D67 -2.47153 0.00000 0.00000 0.00156 0.00156 -2.46997 D68 -0.30040 -0.00003 0.00000 -0.00427 -0.00427 -0.30467 D69 1.78410 -0.00003 0.00000 -0.00406 -0.00406 1.78004 D70 -2.37434 -0.00004 0.00000 -0.00499 -0.00499 -2.37934 D71 0.30326 0.00000 0.00000 0.00138 0.00138 0.30463 D72 -1.78119 -0.00006 0.00000 0.00107 0.00107 -1.78012 D73 2.37847 -0.00003 0.00000 0.00039 0.00039 2.37886 D74 0.00969 -0.00002 0.00000 -0.00928 -0.00928 0.00041 D75 -2.15726 -0.00003 0.00000 -0.00955 -0.00955 -2.16681 D76 2.10772 -0.00002 0.00000 -0.00990 -0.00990 2.09781 D77 2.17668 0.00001 0.00000 -0.00903 -0.00903 2.16764 D78 0.00972 0.00000 0.00000 -0.00930 -0.00930 0.00042 D79 -2.00848 0.00002 0.00000 -0.00966 -0.00966 -2.01814 D80 -2.08761 -0.00001 0.00000 -0.00937 -0.00937 -2.09698 D81 2.02862 -0.00001 0.00000 -0.00964 -0.00964 2.01899 D82 0.01042 0.00000 0.00000 -0.00999 -0.00999 0.00043 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.016487 0.001800 NO RMS Displacement 0.003672 0.001200 NO Predicted change in Energy=-2.287547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627759 -0.303558 0.066776 2 6 0 1.197334 0.371631 -1.161364 3 1 0 0.869549 -0.282197 -1.957933 4 6 0 -0.304167 1.767240 1.239846 5 6 0 -0.304904 0.355794 1.238536 6 6 0 -0.626329 2.429157 0.069347 7 1 0 -0.488275 3.508073 0.017895 8 1 0 -0.490902 -1.382526 0.013193 9 1 0 0.161518 -0.184860 2.058215 10 1 0 0.162914 2.305835 2.060504 11 8 0 2.261155 2.206391 -0.381923 12 8 0 2.260639 -0.081476 -0.383981 13 6 0 1.197859 1.755050 -1.160111 14 1 0 0.870405 2.410261 -1.955684 15 6 0 -1.634365 1.843143 -0.897318 16 1 0 -1.462929 2.237108 -1.908113 17 1 0 -2.631497 2.204361 -0.610182 18 6 0 -1.634947 0.285405 -0.899013 19 1 0 -1.463384 -0.106537 -1.910577 20 1 0 -2.632474 -0.075673 -0.613089 21 6 0 3.059882 1.061630 -0.116879 22 1 0 3.947205 1.061873 -0.774676 23 1 0 3.360648 1.060949 0.934491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301124 0.000000 3 H 2.518300 1.081414 0.000000 4 C 2.401875 3.157220 3.975372 0.000000 5 C 1.382751 2.831340 3.464648 1.411446 0.000000 6 C 2.732716 3.012276 3.701210 1.382748 2.401906 7 H 3.814495 3.750892 4.484833 2.134844 3.385328 8 H 1.088933 2.703108 2.635695 3.385347 2.134905 9 H 2.145432 3.427578 4.079243 2.167322 1.087074 10 H 3.377728 3.897640 4.831674 1.087074 2.167290 11 O 3.853180 2.259555 3.257829 3.066572 3.554610 12 O 2.931782 1.392928 2.110153 3.554264 3.066884 13 C 3.012640 1.383419 2.212392 2.831258 3.157486 14 H 3.701304 2.212202 2.692459 3.464752 3.975579 15 C 2.559503 3.202121 3.451312 2.518463 2.922592 16 H 3.324557 3.333861 3.433632 3.387204 3.844706 17 H 3.280685 4.280496 4.500747 3.005019 3.499713 18 C 1.514613 2.845712 2.777765 2.922589 2.518548 19 H 2.155693 2.805242 2.340016 3.844475 3.387143 20 H 2.129091 3.894626 3.757049 3.500101 3.005372 21 C 3.936517 2.244133 3.161156 3.695323 3.695557 22 H 4.847962 2.861425 3.560701 4.757101 4.757310 23 H 4.303742 3.089935 4.046694 3.744724 3.745124 6 7 8 9 10 6 C 0.000000 7 H 1.088928 0.000000 8 H 3.814502 4.890602 0.000000 9 H 3.377779 4.268828 2.458083 0.000000 10 H 2.145418 2.457981 4.268837 2.490697 0.000000 11 O 2.931013 3.068158 4.539853 4.010091 3.221483 12 O 3.852710 4.539041 3.069439 3.222005 4.009390 13 C 2.300793 2.702561 3.751392 3.898061 3.427366 14 H 2.518198 2.635568 4.484961 4.832035 4.079365 15 C 1.514592 2.218812 3.541395 4.009136 3.491848 16 H 2.155720 2.504957 4.211651 4.923060 4.289290 17 H 2.129082 2.586028 4.223328 4.541988 3.866729 18 C 2.559435 3.541351 2.218773 3.491939 4.009137 19 H 3.324230 4.211323 2.504948 4.289261 4.922791 20 H 3.280931 4.223619 2.585812 3.867063 4.542452 21 C 3.936110 4.311921 4.312643 3.832139 3.831640 22 H 4.847582 5.126943 5.127633 4.889892 4.889432 23 H 4.303075 4.652179 4.653364 3.612371 3.611530 11 12 13 14 15 11 O 0.000000 12 O 2.287869 0.000000 13 C 1.392797 2.259360 0.000000 14 H 2.110089 3.257569 1.081418 0.000000 15 C 3.946220 4.374783 2.845753 2.777703 0.000000 16 H 4.024798 4.643680 2.805651 2.340233 1.098320 17 H 4.897974 5.404554 3.894646 3.757138 1.098726 18 C 4.374607 3.946574 3.202002 3.450849 1.557739 19 H 4.643126 4.024857 3.333305 3.432620 2.203901 20 H 5.404522 4.898476 4.280447 4.500287 2.181481 21 C 1.420806 1.420150 2.244169 3.161300 4.822427 22 H 2.075317 2.074704 2.861461 3.560847 5.637317 23 H 2.062491 2.062407 3.089788 4.046612 5.377499 16 17 18 19 20 16 H 0.000000 17 H 1.746783 0.000000 18 C 2.203864 2.181497 0.000000 19 H 2.343646 2.897545 1.098323 0.000000 20 H 2.897218 2.280036 1.098722 1.746768 0.000000 21 C 5.004606 5.825888 4.822414 5.004189 5.826027 22 H 5.651142 6.679196 5.637267 5.650658 6.679243 23 H 5.721070 6.292790 5.377655 5.720902 6.293204 21 22 23 21 C 0.000000 22 H 1.104554 0.000000 23 H 1.093545 1.807015 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 -1.103120 -1.366448 0.286636 2 6 0 0.755798 -0.691621 -0.889887 3 1 0 0.450869 -1.346147 -1.694914 4 6 0 -0.813440 0.705329 1.466819 5 6 0 -0.813736 -0.706117 1.466560 6 6 0 -1.102544 1.366269 0.287171 7 1 0 -0.963398 2.445187 0.238826 8 1 0 -0.964493 -2.445414 0.237766 9 1 0 -0.370538 -1.246012 2.299519 10 1 0 -0.369919 1.244684 2.299954 11 8 0 1.796616 1.144051 -0.082051 12 8 0 1.796812 -1.143818 -0.082386 13 6 0 0.755893 0.691798 -0.889670 14 1 0 0.450892 1.346312 -1.694687 15 6 0 -2.082658 0.779219 -0.707183 16 1 0 -1.882804 1.172477 -1.713022 17 1 0 -3.087618 1.140346 -0.448648 18 6 0 -2.082747 -0.778520 -0.707711 19 1 0 -1.882520 -1.171169 -1.713718 20 1 0 -3.087861 -1.139689 -0.449851 21 6 0 2.587851 -0.000265 0.206354 22 1 0 3.493430 -0.000244 -0.426074 23 1 0 2.858749 -0.000065 1.265813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536406 0.9991588 0.9274989 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 649.1681192564 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001871 0.000060 -0.000595 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586283 A.U. after 8 cycles NFock= 8 Conv=0.91D-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 0.000002449 -0.000019921 -0.000007786 2 6 0.000014712 0.000020460 0.000016969 3 1 0.000006884 0.000003991 0.000004207 4 6 0.000005718 -0.000015627 0.000014520 5 6 -0.000007807 0.000013452 -0.000004224 6 6 -0.000004934 0.000032778 -0.000002803 7 1 -0.000004701 0.000001210 -0.000001475 8 1 0.000002152 0.000001661 0.000003029 9 1 -0.000001334 0.000001264 -0.000000992 10 1 -0.000001951 0.000000435 -0.000000188 11 8 0.000158200 -0.000120424 -0.000014369 12 8 -0.000059406 -0.000148154 -0.000014920 13 6 -0.000086646 0.000000625 -0.000024698 14 1 -0.000003120 0.000011416 0.000009482 15 6 -0.000004029 -0.000041148 -0.000015490 16 1 0.000001262 -0.000005001 -0.000002457 17 1 -0.000001500 -0.000012026 0.000003653 18 6 -0.000002666 0.000031776 -0.000006913 19 1 -0.000000507 0.000007894 -0.000003717 20 1 -0.000004035 0.000009746 0.000003669 21 6 0.000007062 0.000217310 0.000047079 22 1 -0.000009000 0.000031023 -0.000005639 23 1 -0.000006804 -0.000022739 0.000003062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217310 RMS 0.000043689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137410 RMS 0.000018271 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00018 0.00240 0.00360 0.00542 Eigenvalues --- 0.01346 0.01442 0.01499 0.01602 0.02298 Eigenvalues --- 0.02425 0.02542 0.02821 0.03215 0.03520 Eigenvalues --- 0.03628 0.04079 0.04363 0.04654 0.05169 Eigenvalues --- 0.05193 0.05462 0.07043 0.07202 0.07504 Eigenvalues --- 0.07517 0.07951 0.08525 0.09183 0.09503 Eigenvalues --- 0.09615 0.10153 0.10658 0.10997 0.11803 Eigenvalues --- 0.11868 0.12658 0.14571 0.18604 0.18952 Eigenvalues --- 0.23180 0.25507 0.25819 0.25893 0.28661 Eigenvalues --- 0.29201 0.29884 0.30411 0.31511 0.31913 Eigenvalues --- 0.31960 0.32756 0.33976 0.35263 0.35277 Eigenvalues --- 0.35974 0.36065 0.37346 0.38792 0.39104 Eigenvalues --- 0.41575 0.41604 0.43840 Eigenvectors required to have negative eigenvalues: R1 R13 D36 D32 D67 1 -0.56281 -0.56139 -0.17521 0.17309 0.15524 D26 R7 D43 D14 D58 1 -0.15356 0.12352 0.11741 -0.11740 -0.11176 RFO step: Lambda0=2.098456825D-12 Lambda=-7.75331206D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324921 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34849 0.00000 0.00000 -0.00275 -0.00275 4.34574 R2 2.61302 0.00000 0.00000 0.00012 0.00012 2.61314 R3 2.05778 0.00000 0.00000 -0.00003 -0.00003 2.05775 R4 2.86220 0.00001 0.00000 0.00006 0.00006 2.86226 R5 2.04358 -0.00001 0.00000 0.00002 0.00002 2.04360 R6 2.63225 0.00002 0.00000 0.00008 0.00008 2.63233 R7 2.61428 0.00001 0.00000 -0.00002 -0.00002 2.61427 R8 2.66725 -0.00001 0.00000 -0.00003 -0.00003 2.66722 R9 2.61302 0.00001 0.00000 0.00000 0.00000 2.61302 R10 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R11 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R12 2.05778 0.00000 0.00000 0.00001 0.00001 2.05779 R13 4.34787 0.00001 0.00000 0.00291 0.00291 4.35078 R14 2.86216 0.00002 0.00000 0.00006 0.00006 2.86223 R15 2.63201 0.00006 0.00000 0.00009 0.00009 2.63210 R16 2.68493 -0.00013 0.00000 -0.00126 -0.00126 2.68367 R17 2.68369 0.00014 0.00000 0.00138 0.00139 2.68508 R18 2.04358 0.00000 0.00000 -0.00007 -0.00007 2.04352 R19 2.07552 0.00000 0.00000 0.00007 0.00007 2.07559 R20 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R21 2.94370 -0.00004 0.00000 -0.00018 -0.00018 2.94352 R22 2.07553 0.00000 0.00000 -0.00008 -0.00008 2.07545 R23 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R24 2.08730 0.00000 0.00000 -0.00005 -0.00005 2.08725 R25 2.06650 0.00000 0.00000 0.00003 0.00003 2.06653 A1 1.69832 0.00000 0.00000 0.00103 0.00103 1.69935 A2 1.73634 0.00000 0.00000 -0.00072 -0.00072 1.73562 A3 1.64386 0.00000 0.00000 0.00142 0.00142 1.64528 A4 2.07697 0.00000 0.00000 -0.00004 -0.00004 2.07693 A5 2.10621 -0.00001 0.00000 -0.00100 -0.00100 2.10520 A6 2.02361 0.00000 0.00000 0.00030 0.00030 2.02391 A7 1.54612 0.00000 0.00000 0.00126 0.00126 1.54738 A8 1.78456 0.00001 0.00000 -0.00097 -0.00096 1.78359 A9 1.86840 0.00000 0.00000 0.00051 0.00050 1.86891 A10 2.03286 -0.00001 0.00000 -0.00033 -0.00033 2.03253 A11 2.22105 -0.00001 0.00000 -0.00073 -0.00074 2.22031 A12 1.90127 0.00001 0.00000 0.00050 0.00050 1.90178 A13 2.06893 0.00000 0.00000 0.00017 0.00017 2.06910 A14 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 A15 2.09668 0.00000 0.00000 -0.00020 -0.00020 2.09648 A16 2.06889 0.00000 0.00000 -0.00010 -0.00011 2.06878 A17 2.09670 0.00000 0.00000 0.00016 0.00016 2.09686 A18 2.09027 0.00000 0.00000 -0.00004 -0.00004 2.09023 A19 2.07688 0.00000 0.00000 0.00012 0.00012 2.07700 A20 1.69850 0.00000 0.00000 -0.00092 -0.00092 1.69758 A21 2.10612 -0.00001 0.00000 0.00077 0.00077 2.10689 A22 1.73608 0.00000 0.00000 0.00089 0.00089 1.73697 A23 2.02370 0.00001 0.00000 -0.00023 -0.00023 2.02347 A24 1.64413 0.00000 0.00000 -0.00153 -0.00154 1.64260 A25 1.84658 0.00004 0.00000 0.00079 0.00078 1.84737 A26 1.84704 -0.00003 0.00000 -0.00026 -0.00026 1.84677 A27 1.86834 0.00000 0.00000 -0.00047 -0.00047 1.86787 A28 1.90165 -0.00002 0.00000 -0.00037 -0.00037 1.90128 A29 2.22069 0.00001 0.00000 0.00081 0.00080 2.22149 A30 1.78419 0.00002 0.00000 0.00176 0.00176 1.78595 A31 1.54632 -0.00001 0.00000 -0.00155 -0.00155 1.54477 A32 2.03294 0.00000 0.00000 -0.00014 -0.00014 2.03280 A33 1.92272 0.00000 0.00000 -0.00029 -0.00029 1.92243 A34 1.88600 0.00000 0.00000 0.00037 0.00037 1.88637 A35 1.96910 0.00001 0.00000 0.00009 0.00008 1.96918 A36 1.83821 0.00000 0.00000 -0.00017 -0.00017 1.83804 A37 1.93666 0.00000 0.00000 0.00011 0.00012 1.93677 A38 1.90573 -0.00001 0.00000 -0.00011 -0.00011 1.90562 A39 1.96916 0.00001 0.00000 0.00003 0.00003 1.96918 A40 1.92265 0.00000 0.00000 0.00041 0.00041 1.92307 A41 1.88600 0.00000 0.00000 -0.00046 -0.00045 1.88554 A42 1.93671 -0.00001 0.00000 -0.00015 -0.00015 1.93655 A43 1.90571 -0.00001 0.00000 -0.00013 -0.00013 1.90558 A44 1.83819 0.00000 0.00000 0.00030 0.00030 1.83849 A45 1.87242 0.00000 0.00000 0.00017 0.00017 1.87259 A46 1.91807 -0.00004 0.00000 -0.00029 -0.00029 1.91778 A47 1.91184 0.00002 0.00000 0.00072 0.00072 1.91256 A48 1.91801 0.00002 0.00000 -0.00006 -0.00006 1.91795 A49 1.91252 -0.00001 0.00000 -0.00061 -0.00061 1.91191 A50 1.93010 0.00001 0.00000 0.00008 0.00008 1.93017 D1 3.03948 0.00000 0.00000 0.00356 0.00356 3.04303 D2 1.00084 0.00001 0.00000 0.00368 0.00368 1.00452 D3 -0.99670 0.00000 0.00000 0.00335 0.00335 -0.99334 D4 0.92534 0.00000 0.00000 0.00350 0.00350 0.92884 D5 -1.11330 0.00001 0.00000 0.00362 0.00362 -1.10968 D6 -3.11083 -0.00001 0.00000 0.00329 0.00329 -3.10754 D7 -1.12004 0.00000 0.00000 0.00299 0.00299 -1.11706 D8 3.12450 0.00000 0.00000 0.00311 0.00311 3.12761 D9 1.12697 -0.00001 0.00000 0.00278 0.00278 1.12975 D10 1.15232 0.00000 0.00000 0.00088 0.00088 1.15320 D11 -1.73972 0.00000 0.00000 0.00082 0.00082 -1.73890 D12 2.98721 0.00000 0.00000 0.00065 0.00065 2.98786 D13 0.09517 0.00000 0.00000 0.00059 0.00059 0.09576 D14 -0.58082 0.00000 0.00000 -0.00122 -0.00121 -0.58203 D15 2.81033 0.00000 0.00000 -0.00128 -0.00128 2.80905 D16 -1.21355 0.00000 0.00000 0.00422 0.00423 -1.20933 D17 0.96137 0.00000 0.00000 0.00436 0.00436 0.96573 D18 2.96094 0.00000 0.00000 0.00468 0.00468 2.96563 D19 0.55012 0.00000 0.00000 0.00613 0.00613 0.55625 D20 2.72504 0.00000 0.00000 0.00627 0.00626 2.73131 D21 -1.55857 0.00001 0.00000 0.00658 0.00658 -1.55198 D22 -3.00551 0.00000 0.00000 0.00425 0.00425 -3.00126 D23 -0.83058 0.00000 0.00000 0.00439 0.00438 -0.82620 D24 1.16899 0.00000 0.00000 0.00470 0.00470 1.17369 D25 -2.16236 0.00001 0.00000 0.00238 0.00238 -2.15997 D26 2.47004 0.00001 0.00000 0.00152 0.00152 2.47156 D27 -0.18908 0.00001 0.00000 0.00269 0.00269 -0.18639 D28 0.00014 0.00000 0.00000 -0.00378 -0.00378 -0.00365 D29 1.91736 0.00002 0.00000 -0.00215 -0.00215 1.91521 D30 -1.77294 0.00001 0.00000 -0.00169 -0.00169 -1.77463 D31 1.77317 0.00000 0.00000 -0.00201 -0.00201 1.77116 D32 -2.59279 0.00002 0.00000 -0.00038 -0.00038 -2.59317 D33 0.00009 0.00000 0.00000 0.00008 0.00008 0.00018 D34 -1.91737 -0.00001 0.00000 -0.00314 -0.00314 -1.92051 D35 -0.00015 0.00001 0.00000 -0.00151 -0.00151 -0.00166 D36 2.59273 0.00000 0.00000 -0.00104 -0.00104 2.59169 D37 0.00000 0.00000 0.00000 -0.00120 -0.00120 -0.00120 D38 2.89298 0.00000 0.00000 -0.00111 -0.00111 2.89187 D39 -2.89288 0.00000 0.00000 -0.00112 -0.00112 -2.89400 D40 0.00010 0.00000 0.00000 -0.00103 -0.00103 -0.00093 D41 -2.98718 0.00000 0.00000 0.00051 0.00051 -2.98668 D42 -1.15251 0.00000 0.00000 0.00103 0.00103 -1.15149 D43 0.58105 0.00000 0.00000 -0.00119 -0.00119 0.57986 D44 -0.09524 0.00000 0.00000 0.00046 0.00046 -0.09479 D45 1.73942 0.00000 0.00000 0.00098 0.00098 1.74040 D46 -2.81020 0.00000 0.00000 -0.00124 -0.00124 -2.81144 D47 0.99645 -0.00001 0.00000 0.00321 0.00321 0.99967 D48 -1.00131 0.00000 0.00000 0.00304 0.00304 -0.99827 D49 -3.04004 0.00000 0.00000 0.00339 0.00340 -3.03665 D50 3.11048 0.00000 0.00000 0.00331 0.00331 3.11379 D51 1.11272 0.00001 0.00000 0.00314 0.00314 1.11585 D52 -0.92602 0.00000 0.00000 0.00349 0.00349 -0.92252 D53 -1.12720 0.00000 0.00000 0.00288 0.00288 -1.12433 D54 -3.12497 0.00001 0.00000 0.00270 0.00271 -3.12226 D55 1.11948 0.00001 0.00000 0.00306 0.00306 1.12254 D56 -2.72564 0.00000 0.00000 0.00611 0.00611 -2.71954 D57 1.55790 0.00000 0.00000 0.00626 0.00626 1.56417 D58 -0.55077 0.00000 0.00000 0.00609 0.00609 -0.54468 D59 0.83022 0.00000 0.00000 0.00439 0.00439 0.83461 D60 -1.16942 0.00000 0.00000 0.00455 0.00455 -1.16488 D61 3.00509 0.00000 0.00000 0.00438 0.00438 3.00946 D62 -0.96160 0.00000 0.00000 0.00422 0.00422 -0.95738 D63 -2.96124 -0.00001 0.00000 0.00438 0.00438 -2.95686 D64 1.21327 0.00000 0.00000 0.00421 0.00421 1.21748 D65 0.18920 -0.00001 0.00000 -0.00006 -0.00006 0.18914 D66 2.16238 0.00000 0.00000 0.00009 0.00009 2.16246 D67 -2.46997 0.00000 0.00000 -0.00082 -0.00082 -2.47078 D68 -0.30467 0.00001 0.00000 0.00171 0.00171 -0.30296 D69 1.78004 0.00001 0.00000 0.00158 0.00158 1.78162 D70 -2.37934 0.00002 0.00000 0.00195 0.00195 -2.37739 D71 0.30463 -0.00001 0.00000 -0.00275 -0.00275 0.30188 D72 -1.78012 0.00002 0.00000 -0.00247 -0.00247 -1.78259 D73 2.37886 0.00001 0.00000 -0.00213 -0.00213 2.37673 D74 0.00041 0.00000 0.00000 -0.00795 -0.00795 -0.00754 D75 -2.16681 0.00000 0.00000 -0.00840 -0.00840 -2.17521 D76 2.09781 0.00000 0.00000 -0.00859 -0.00859 2.08922 D77 2.16764 0.00000 0.00000 -0.00818 -0.00818 2.15946 D78 0.00042 0.00000 0.00000 -0.00863 -0.00863 -0.00821 D79 -2.01814 0.00000 0.00000 -0.00883 -0.00883 -2.02697 D80 -2.09698 0.00000 0.00000 -0.00839 -0.00839 -2.10537 D81 2.01899 0.00000 0.00000 -0.00884 -0.00884 2.01015 D82 0.00043 0.00000 0.00000 -0.00904 -0.00904 -0.00861 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.014893 0.001800 NO RMS Displacement 0.003249 0.001200 NO Predicted change in Energy=-3.874893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625328 -0.303098 0.066392 2 6 0 1.196530 0.373357 -1.163122 3 1 0 0.867638 -0.277851 -1.961396 4 6 0 -0.305569 1.767939 1.240021 5 6 0 -0.303146 0.356512 1.238268 6 6 0 -0.628544 2.429710 0.069660 7 1 0 -0.492421 3.508893 0.018517 8 1 0 -0.486688 -1.381808 0.012518 9 1 0 0.164959 -0.183311 2.057535 10 1 0 0.159920 2.307339 2.061061 11 8 0 2.262406 2.204883 -0.379669 12 8 0 2.260292 -0.083163 -0.388286 13 6 0 1.198536 1.756759 -1.159020 14 1 0 0.871707 2.414627 -1.952607 15 6 0 -1.633500 1.842110 -0.899298 16 1 0 -1.457500 2.233311 -1.910421 17 1 0 -2.631480 2.205090 -0.617402 18 6 0 -1.635823 0.284469 -0.896837 19 1 0 -1.469297 -0.110187 -1.908143 20 1 0 -2.632432 -0.074592 -0.605208 21 6 0 3.059824 1.059578 -0.116622 22 1 0 3.948035 1.061464 -0.773172 23 1 0 3.359057 1.055044 0.935190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299667 0.000000 3 H 2.518236 1.081426 0.000000 4 C 2.401842 3.158521 3.976272 0.000000 5 C 1.382816 2.831252 3.465690 1.411429 0.000000 6 C 2.732812 3.013177 3.700626 1.382750 2.402016 7 H 3.814608 3.752388 4.484333 2.134925 3.385428 8 H 1.088916 2.701103 2.636145 3.385332 2.134927 9 H 2.145589 3.427339 4.080992 2.167279 1.087073 10 H 3.377825 3.900026 4.833656 1.087079 2.167289 11 O 3.850708 2.259287 3.257484 3.067378 3.551936 12 O 2.929489 1.392972 2.109991 3.558314 3.067605 13 C 3.011831 1.383410 2.211998 2.831581 3.156379 14 H 3.701824 2.212596 2.692495 3.463677 3.974645 15 C 2.559470 3.199362 3.446445 2.519045 2.923360 16 H 3.321697 3.325923 3.422689 3.386561 3.843065 17 H 3.283782 4.278635 4.496125 3.008485 3.504553 18 C 1.514644 2.846232 2.777914 2.921715 2.517914 19 H 2.155989 2.809895 2.343547 3.846109 3.387864 20 H 2.128786 3.895238 3.759129 3.494865 3.001638 21 C 3.933284 2.244532 3.161896 3.697042 3.693181 22 H 4.845879 2.862923 3.562932 4.758697 4.755564 23 H 4.298219 3.089358 4.046479 3.745747 3.740525 6 7 8 9 10 6 C 0.000000 7 H 1.088935 0.000000 8 H 3.814585 4.890708 0.000000 9 H 3.377746 4.268736 2.458279 0.000000 10 H 2.145304 2.457899 4.269009 2.490657 0.000000 11 O 2.934285 3.073770 4.536043 4.005336 3.223058 12 O 3.856114 4.543763 3.064804 3.222186 4.015639 13 C 2.302333 2.704792 3.750078 3.895943 3.427941 14 H 2.518043 2.635069 4.485519 4.830115 4.077706 15 C 1.514626 2.218696 3.541220 4.009943 3.492352 16 H 2.155565 2.505851 4.208236 4.921087 4.288846 17 H 2.129380 2.584544 4.226437 4.547506 3.869953 18 C 2.559450 3.541490 2.218990 3.491410 4.008223 19 H 3.327108 4.214741 2.504292 4.289841 4.924770 20 H 3.277582 4.220194 2.587396 3.863601 4.536498 21 C 3.939037 4.316926 4.307527 3.827789 3.835185 22 H 4.850519 5.131698 5.123832 4.886105 4.892330 23 H 4.305788 4.657848 4.645356 3.604919 3.615287 11 12 13 14 15 11 O 0.000000 12 O 2.288063 0.000000 13 C 1.392846 2.259793 0.000000 14 H 2.110017 3.257948 1.081383 0.000000 15 C 3.947113 4.373720 2.845202 2.777282 0.000000 16 H 4.022650 4.637340 2.801113 2.336635 1.098354 17 H 4.899656 5.405370 3.894018 3.754862 1.098718 18 C 4.376259 3.946326 3.204679 3.455420 1.557645 19 H 4.649880 4.027472 3.341259 3.443394 2.203678 20 H 5.404286 4.897537 4.282157 4.504518 2.181307 21 C 1.420138 1.420883 2.244336 3.161464 4.822056 22 H 2.074511 2.075280 2.862176 3.561728 5.637273 23 H 2.062433 2.062617 3.089655 4.046573 5.376844 16 17 18 19 20 16 H 0.000000 17 H 1.746688 0.000000 18 C 2.203891 2.181330 0.000000 19 H 2.343528 2.894337 1.098283 0.000000 20 H 2.900079 2.279715 1.098727 1.746937 0.000000 21 C 5.000158 5.826998 4.822720 5.009075 5.824674 22 H 5.646801 6.679981 5.639014 5.657598 6.679923 23 H 5.717083 6.294416 5.375773 5.723226 6.288628 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093558 1.807053 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 -1.099872 -1.365830 0.289986 2 6 0 0.755539 -0.691569 -0.889543 3 1 0 0.450114 -1.345824 -1.694619 4 6 0 -0.815641 0.709504 1.465164 5 6 0 -0.811784 -0.701917 1.468292 6 6 0 -1.105863 1.366969 0.283846 7 1 0 -0.969401 2.446119 0.232916 8 1 0 -0.958698 -2.444566 0.243751 9 1 0 -0.366630 -1.238463 2.302368 10 1 0 -0.374212 1.252177 2.297261 11 8 0 1.796912 1.143742 -0.082354 12 8 0 1.797290 -1.144321 -0.083229 13 6 0 0.756069 0.691840 -0.890099 14 1 0 0.451287 1.346671 -1.694894 15 6 0 -2.082289 0.775015 -0.711278 16 1 0 -1.877999 1.162986 -1.718317 17 1 0 -3.088235 1.137869 -0.459104 18 6 0 -2.083151 -0.782611 -0.703575 19 1 0 -1.887554 -1.180502 -1.708388 20 1 0 -3.087295 -1.141759 -0.439172 21 6 0 2.587653 0.000193 0.207156 22 1 0 3.494168 0.000819 -0.423883 23 1 0 2.856867 -0.000464 1.267059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534878 0.9990621 0.9274259 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 649.1479725288 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001166 0.000017 -0.000308 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585930 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 -0.000013843 0.000006712 0.000009962 2 6 -0.000035276 -0.000031261 -0.000013609 3 1 -0.000002017 -0.000012667 0.000005998 4 6 -0.000010894 0.000006274 -0.000012949 5 6 0.000011766 -0.000003987 -0.000001954 6 6 0.000016456 -0.000016049 -0.000005006 7 1 0.000006024 -0.000001552 0.000004938 8 1 -0.000003534 -0.000001358 -0.000005141 9 1 -0.000002760 -0.000001044 0.000001246 10 1 -0.000002742 -0.000000060 0.000000825 11 8 -0.000142362 0.000168151 -0.000004983 12 8 0.000105573 0.000188245 -0.000007482 13 6 0.000058983 -0.000013314 0.000042621 14 1 0.000001543 -0.000013481 -0.000006354 15 6 -0.000003894 0.000012415 0.000005744 16 1 -0.000008931 0.000002459 -0.000002898 17 1 0.000000905 0.000000208 0.000006365 18 6 0.000003256 0.000000986 -0.000000878 19 1 0.000010992 -0.000000429 -0.000000145 20 1 -0.000001873 -0.000003761 -0.000012848 21 6 0.000001219 -0.000271828 -0.000018231 22 1 0.000012786 -0.000043626 0.000012731 23 1 -0.000001378 0.000028968 0.000002047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271828 RMS 0.000051493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167536 RMS 0.000021456 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03869 0.00030 0.00248 0.00336 0.00547 Eigenvalues --- 0.01346 0.01441 0.01494 0.01603 0.02297 Eigenvalues --- 0.02432 0.02545 0.02812 0.03215 0.03497 Eigenvalues --- 0.03627 0.04078 0.04362 0.04648 0.05163 Eigenvalues --- 0.05194 0.05458 0.06995 0.07200 0.07503 Eigenvalues --- 0.07513 0.07955 0.08525 0.09181 0.09510 Eigenvalues --- 0.09680 0.10179 0.10658 0.11017 0.11803 Eigenvalues --- 0.11868 0.12662 0.14571 0.18607 0.18944 Eigenvalues --- 0.23222 0.25508 0.25841 0.25893 0.28659 Eigenvalues --- 0.29229 0.29885 0.30411 0.31511 0.31913 Eigenvalues --- 0.31972 0.32756 0.33979 0.35263 0.35277 Eigenvalues --- 0.35974 0.36065 0.37358 0.38792 0.39106 Eigenvalues --- 0.41576 0.41611 0.43840 Eigenvectors required to have negative eigenvalues: R13 R1 D36 D32 D67 1 0.56228 0.56206 0.17505 -0.17262 -0.15554 D26 R7 D14 D43 D19 1 0.15375 -0.12337 0.11749 -0.11740 -0.11231 RFO step: Lambda0=4.165213521D-10 Lambda=-1.37687137D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00448881 RMS(Int)= 0.00001153 Iteration 2 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34574 0.00000 0.00000 0.00478 0.00478 4.35052 R2 2.61314 0.00000 0.00000 -0.00014 -0.00014 2.61301 R3 2.05775 0.00000 0.00000 0.00002 0.00002 2.05778 R4 2.86226 0.00000 0.00000 -0.00006 -0.00006 2.86220 R5 2.04360 0.00000 0.00000 -0.00007 -0.00007 2.04353 R6 2.63233 -0.00001 0.00000 -0.00044 -0.00044 2.63189 R7 2.61427 0.00000 0.00000 0.00001 0.00001 2.61427 R8 2.66722 0.00000 0.00000 0.00000 0.00000 2.66721 R9 2.61302 -0.00001 0.00000 0.00013 0.00014 2.61315 R10 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05427 R11 2.05427 0.00000 0.00000 0.00002 0.00002 2.05429 R12 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R13 4.35078 -0.00001 0.00000 -0.00480 -0.00480 4.34598 R14 2.86223 0.00000 0.00000 0.00004 0.00004 2.86226 R15 2.63210 -0.00003 0.00000 0.00026 0.00026 2.63235 R16 2.68367 0.00017 0.00000 0.00016 0.00016 2.68384 R17 2.68508 -0.00017 0.00000 -0.00013 -0.00013 2.68495 R18 2.04352 0.00000 0.00000 0.00007 0.00007 2.04359 R19 2.07559 0.00000 0.00000 -0.00010 -0.00010 2.07549 R20 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R21 2.94352 0.00001 0.00000 0.00005 0.00005 2.94357 R22 2.07545 0.00000 0.00000 0.00011 0.00011 2.07556 R23 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R24 2.08725 0.00000 0.00000 -0.00001 -0.00001 2.08724 R25 2.06653 0.00000 0.00000 0.00003 0.00003 2.06655 A1 1.69935 0.00000 0.00000 -0.00143 -0.00143 1.69792 A2 1.73562 0.00000 0.00000 0.00110 0.00110 1.73672 A3 1.64528 0.00000 0.00000 -0.00215 -0.00215 1.64313 A4 2.07693 0.00000 0.00000 0.00001 0.00001 2.07694 A5 2.10520 0.00000 0.00000 0.00131 0.00131 2.10651 A6 2.02391 0.00000 0.00000 -0.00027 -0.00027 2.02364 A7 1.54738 0.00000 0.00000 -0.00206 -0.00205 1.54533 A8 1.78359 0.00001 0.00000 0.00162 0.00162 1.78522 A9 1.86891 0.00000 0.00000 -0.00105 -0.00106 1.86785 A10 2.03253 0.00000 0.00000 0.00027 0.00027 2.03281 A11 2.22031 0.00001 0.00000 0.00073 0.00072 2.22104 A12 1.90178 -0.00002 0.00000 -0.00003 -0.00003 1.90175 A13 2.06910 0.00000 0.00000 -0.00034 -0.00034 2.06876 A14 2.09024 0.00000 0.00000 0.00003 0.00003 2.09027 A15 2.09648 0.00000 0.00000 0.00032 0.00032 2.09680 A16 2.06878 0.00000 0.00000 0.00032 0.00031 2.06909 A17 2.09686 0.00000 0.00000 -0.00031 -0.00031 2.09656 A18 2.09023 0.00000 0.00000 -0.00001 0.00000 2.09022 A19 2.07700 0.00000 0.00000 -0.00004 -0.00004 2.07695 A20 1.69758 0.00000 0.00000 0.00150 0.00150 1.69909 A21 2.10689 0.00000 0.00000 -0.00126 -0.00126 2.10562 A22 1.73697 0.00000 0.00000 -0.00120 -0.00120 1.73577 A23 2.02347 0.00000 0.00000 0.00026 0.00026 2.02373 A24 1.64260 0.00000 0.00000 0.00217 0.00216 1.64476 A25 1.84737 -0.00005 0.00000 0.00009 0.00008 1.84745 A26 1.84677 0.00006 0.00000 0.00024 0.00024 1.84702 A27 1.86787 0.00000 0.00000 0.00105 0.00105 1.86892 A28 1.90128 0.00002 0.00000 0.00009 0.00009 1.90137 A29 2.22149 -0.00001 0.00000 -0.00079 -0.00079 2.22070 A30 1.78595 -0.00001 0.00000 -0.00157 -0.00156 1.78439 A31 1.54477 0.00000 0.00000 0.00210 0.00210 1.54687 A32 2.03280 0.00000 0.00000 -0.00033 -0.00033 2.03247 A33 1.92243 0.00000 0.00000 0.00044 0.00045 1.92288 A34 1.88637 0.00000 0.00000 -0.00063 -0.00063 1.88575 A35 1.96918 0.00000 0.00000 0.00003 0.00001 1.96919 A36 1.83804 0.00000 0.00000 0.00034 0.00033 1.83837 A37 1.93677 0.00000 0.00000 -0.00015 -0.00014 1.93663 A38 1.90562 0.00000 0.00000 -0.00003 -0.00002 1.90560 A39 1.96918 0.00000 0.00000 -0.00002 -0.00004 1.96914 A40 1.92307 0.00000 0.00000 -0.00047 -0.00046 1.92260 A41 1.88554 0.00000 0.00000 0.00065 0.00065 1.88620 A42 1.93655 0.00000 0.00000 0.00014 0.00015 1.93670 A43 1.90558 0.00000 0.00000 0.00005 0.00006 1.90564 A44 1.83849 0.00000 0.00000 -0.00035 -0.00035 1.83814 A45 1.87259 -0.00001 0.00000 0.00005 0.00005 1.87264 A46 1.91778 0.00005 0.00000 0.00011 0.00011 1.91788 A47 1.91256 -0.00003 0.00000 0.00000 0.00000 1.91255 A48 1.91795 -0.00003 0.00000 -0.00001 -0.00001 1.91794 A49 1.91191 0.00002 0.00000 -0.00003 -0.00003 1.91187 A50 1.93017 -0.00001 0.00000 -0.00011 -0.00011 1.93006 D1 3.04303 -0.00001 0.00000 -0.00433 -0.00433 3.03870 D2 1.00452 -0.00001 0.00000 -0.00427 -0.00427 1.00025 D3 -0.99334 0.00000 0.00000 -0.00455 -0.00455 -0.99789 D4 0.92884 -0.00001 0.00000 -0.00423 -0.00423 0.92461 D5 -1.10968 -0.00001 0.00000 -0.00417 -0.00417 -1.11385 D6 -3.10754 0.00000 0.00000 -0.00445 -0.00445 -3.11199 D7 -1.11706 -0.00001 0.00000 -0.00365 -0.00365 -1.12071 D8 3.12761 -0.00001 0.00000 -0.00359 -0.00360 3.12402 D9 1.12975 0.00001 0.00000 -0.00387 -0.00387 1.12587 D10 1.15320 0.00000 0.00000 -0.00139 -0.00140 1.15181 D11 -1.73890 0.00000 0.00000 -0.00141 -0.00141 -1.74031 D12 2.98786 0.00000 0.00000 -0.00097 -0.00097 2.98689 D13 0.09576 0.00000 0.00000 -0.00099 -0.00099 0.09478 D14 -0.58203 0.00000 0.00000 0.00174 0.00174 -0.58029 D15 2.80905 0.00000 0.00000 0.00172 0.00173 2.81078 D16 -1.20933 0.00000 0.00000 -0.00597 -0.00596 -1.21529 D17 0.96573 0.00000 0.00000 -0.00616 -0.00616 0.95957 D18 2.96563 0.00000 0.00000 -0.00646 -0.00646 2.95917 D19 0.55625 0.00000 0.00000 -0.00873 -0.00873 0.54751 D20 2.73131 0.00000 0.00000 -0.00892 -0.00893 2.72238 D21 -1.55198 0.00000 0.00000 -0.00922 -0.00922 -1.56121 D22 -3.00126 0.00000 0.00000 -0.00605 -0.00605 -3.00731 D23 -0.82620 0.00000 0.00000 -0.00624 -0.00624 -0.83244 D24 1.17369 0.00000 0.00000 -0.00654 -0.00654 1.16716 D25 -2.15997 0.00000 0.00000 -0.00096 -0.00096 -2.16093 D26 2.47156 -0.00001 0.00000 0.00048 0.00048 2.47205 D27 -0.18639 -0.00001 0.00000 -0.00140 -0.00140 -0.18779 D28 -0.00365 0.00000 0.00000 0.00530 0.00530 0.00165 D29 1.91521 -0.00001 0.00000 0.00404 0.00404 1.91925 D30 -1.77463 0.00000 0.00000 0.00196 0.00197 -1.77266 D31 1.77116 0.00000 0.00000 0.00200 0.00200 1.77316 D32 -2.59317 -0.00001 0.00000 0.00074 0.00074 -2.59243 D33 0.00018 0.00000 0.00000 -0.00133 -0.00133 -0.00116 D34 -1.92051 -0.00001 0.00000 0.00395 0.00395 -1.91657 D35 -0.00166 -0.00001 0.00000 0.00269 0.00269 0.00103 D36 2.59169 -0.00001 0.00000 0.00062 0.00062 2.59231 D37 -0.00120 0.00000 0.00000 0.00160 0.00160 0.00040 D38 2.89187 0.00000 0.00000 0.00158 0.00158 2.89345 D39 -2.89400 0.00000 0.00000 0.00153 0.00153 -2.89248 D40 -0.00093 0.00000 0.00000 0.00150 0.00150 0.00057 D41 -2.98668 0.00000 0.00000 -0.00087 -0.00087 -2.98755 D42 -1.15149 0.00000 0.00000 -0.00139 -0.00138 -1.15287 D43 0.57986 0.00000 0.00000 0.00183 0.00183 0.58169 D44 -0.09479 0.00000 0.00000 -0.00084 -0.00084 -0.09563 D45 1.74040 0.00000 0.00000 -0.00135 -0.00135 1.73905 D46 -2.81144 0.00000 0.00000 0.00187 0.00186 -2.80958 D47 0.99967 0.00000 0.00000 -0.00454 -0.00454 0.99513 D48 -0.99827 -0.00001 0.00000 -0.00436 -0.00436 -1.00263 D49 -3.03665 -0.00001 0.00000 -0.00437 -0.00437 -3.04102 D50 3.11379 0.00000 0.00000 -0.00448 -0.00448 3.10932 D51 1.11585 -0.00001 0.00000 -0.00430 -0.00430 1.11156 D52 -0.92252 -0.00001 0.00000 -0.00431 -0.00431 -0.92683 D53 -1.12433 0.00000 0.00000 -0.00392 -0.00392 -1.12825 D54 -3.12226 -0.00001 0.00000 -0.00374 -0.00374 -3.12600 D55 1.12254 -0.00001 0.00000 -0.00376 -0.00375 1.11879 D56 -2.71954 0.00000 0.00000 -0.00898 -0.00898 -2.72851 D57 1.56417 0.00000 0.00000 -0.00926 -0.00926 1.55490 D58 -0.54468 -0.00001 0.00000 -0.00881 -0.00881 -0.55349 D59 0.83461 0.00000 0.00000 -0.00630 -0.00630 0.82831 D60 -1.16488 0.00000 0.00000 -0.00658 -0.00658 -1.17146 D61 3.00946 0.00000 0.00000 -0.00613 -0.00613 3.00334 D62 -0.95738 0.00000 0.00000 -0.00611 -0.00611 -0.96348 D63 -2.95686 0.00000 0.00000 -0.00639 -0.00639 -2.96325 D64 1.21748 0.00000 0.00000 -0.00594 -0.00594 1.21154 D65 0.18914 0.00000 0.00000 -0.00288 -0.00288 0.18626 D66 2.16246 0.00000 0.00000 -0.00239 -0.00239 2.16007 D67 -2.47078 0.00000 0.00000 -0.00087 -0.00087 -2.47166 D68 -0.30296 0.00000 0.00000 0.00203 0.00203 -0.30093 D69 1.78162 -0.00001 0.00000 0.00211 0.00211 1.78373 D70 -2.37739 -0.00001 0.00000 0.00204 0.00204 -2.37535 D71 0.30188 0.00000 0.00000 -0.00038 -0.00038 0.30150 D72 -1.78259 -0.00003 0.00000 -0.00053 -0.00053 -1.78312 D73 2.37673 -0.00002 0.00000 -0.00037 -0.00037 2.37636 D74 -0.00754 0.00001 0.00000 0.01135 0.01135 0.00382 D75 -2.17521 0.00001 0.00000 0.01188 0.01189 -2.16332 D76 2.08922 0.00001 0.00000 0.01219 0.01219 2.10142 D77 2.15946 0.00000 0.00000 0.01185 0.01185 2.17131 D78 -0.00821 0.00001 0.00000 0.01238 0.01238 0.00417 D79 -2.02697 0.00000 0.00000 0.01269 0.01269 -2.01428 D80 -2.10537 0.00000 0.00000 0.01216 0.01216 -2.09321 D81 2.01015 0.00001 0.00000 0.01268 0.01269 2.02283 D82 -0.00861 0.00000 0.00000 0.01299 0.01299 0.00439 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.020737 0.001800 NO RMS Displacement 0.004489 0.001200 NO Predicted change in Energy=-6.882036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628605 -0.303827 0.066986 2 6 0 1.197705 0.370964 -1.161569 3 1 0 0.869533 -0.283599 -1.957342 4 6 0 -0.303009 1.767043 1.239633 5 6 0 -0.305149 0.355615 1.238520 6 6 0 -0.625011 2.428945 0.068994 7 1 0 -0.486309 3.507759 0.017201 8 1 0 -0.492472 -1.382898 0.013695 9 1 0 0.160684 -0.185348 2.058341 10 1 0 0.164911 2.305332 2.060013 11 8 0 2.261567 2.206686 -0.384690 12 8 0 2.261223 -0.081434 -0.384404 13 6 0 1.197231 1.754376 -1.161223 14 1 0 0.869437 2.408845 -1.957271 15 6 0 -1.634714 1.843386 -0.896287 16 1 0 -1.465703 2.238454 -1.907041 17 1 0 -2.631364 2.203752 -0.606429 18 6 0 -1.634659 0.285719 -0.899624 19 1 0 -1.461407 -0.105087 -1.911356 20 1 0 -2.632528 -0.075989 -0.615689 21 6 0 3.059571 1.062906 -0.116373 22 1 0 3.948533 1.062825 -0.771900 23 1 0 3.357712 1.062652 0.935773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.302195 0.000000 3 H 2.518478 1.081389 0.000000 4 C 2.402003 3.157048 3.975001 0.000000 5 C 1.382743 2.831825 3.464391 1.411429 0.000000 6 C 2.732775 3.011954 3.701026 1.382822 2.401832 7 H 3.814566 3.750318 4.484586 2.134955 3.385328 8 H 1.088928 2.704436 2.636001 3.385402 2.134880 9 H 2.145345 3.428223 4.078949 2.167284 1.087082 10 H 3.377800 3.897055 4.830962 1.087073 2.167303 11 O 3.854839 2.259473 3.257685 3.067371 3.556586 12 O 2.933311 1.392738 2.109930 3.553822 3.067761 13 C 3.013035 1.383413 2.212360 2.831076 3.157917 14 H 3.701397 2.212207 2.692443 3.465074 3.975988 15 C 2.559429 3.203280 3.452703 2.518218 2.922089 16 H 3.325765 3.337213 3.437529 3.387572 3.845324 17 H 3.279098 4.281246 4.502018 3.003314 3.497244 18 C 1.514611 2.845729 2.777385 2.923018 2.518758 19 H 2.155666 2.803512 2.338218 3.843890 3.386871 20 H 2.129240 3.894668 3.756004 3.502235 3.006836 21 C 3.937540 2.244496 3.162042 3.693441 3.695584 22 H 4.849913 2.863140 3.563477 4.755817 4.757704 23 H 4.302648 3.089159 4.046423 3.740237 3.742740 6 7 8 9 10 6 C 0.000000 7 H 1.088926 0.000000 8 H 3.814547 4.890661 0.000000 9 H 3.377772 4.268944 2.457908 0.000000 10 H 2.145557 2.458252 4.268794 2.490684 0.000000 11 O 2.930454 3.066778 4.541867 4.012971 3.222153 12 O 3.852002 4.537898 3.071665 3.223362 4.008285 13 C 2.299792 2.701358 3.752068 3.899044 3.427185 14 H 2.517842 2.635184 4.485177 4.832939 4.079907 15 C 1.514644 2.218881 3.541425 4.008621 3.491670 16 H 2.155867 2.504607 4.213145 4.923840 4.289627 17 H 2.128934 2.586621 4.221785 4.539199 3.865150 18 C 2.559497 3.541301 2.218789 3.492093 4.009581 19 H 3.323050 4.209845 2.505485 4.289069 4.922073 20 H 3.282318 4.224932 2.585338 3.868388 4.544858 21 C 3.934027 4.309108 4.314613 3.832893 3.828751 22 H 4.846719 5.125251 5.130423 4.890398 4.886649 23 H 4.298854 4.647452 4.653478 3.610907 3.605848 11 12 13 14 15 11 O 0.000000 12 O 2.288120 0.000000 13 C 1.392981 2.259585 0.000000 14 H 2.109953 3.257678 1.081420 0.000000 15 C 3.946483 4.375532 2.845704 2.777806 0.000000 16 H 4.026301 4.646534 2.807453 2.341887 1.098302 17 H 4.897954 5.404515 3.894596 3.757985 1.098723 18 C 4.374454 3.946916 3.200780 3.449171 1.557670 19 H 4.640640 4.023694 3.329964 3.428527 2.203848 20 H 5.405195 4.899216 4.279591 4.498666 2.181368 21 C 1.420225 1.420815 2.244583 3.161825 4.822212 22 H 2.074657 2.075211 2.863473 3.563383 5.638918 23 H 2.062515 2.062544 3.089264 4.046411 5.374970 16 17 18 19 20 16 H 0.000000 17 H 1.746872 0.000000 18 C 2.203771 2.181338 0.000000 19 H 2.343548 2.898684 1.098338 0.000000 20 H 2.895810 2.279760 1.098723 1.746746 0.000000 21 C 5.006647 5.824812 4.822168 5.002541 5.826353 22 H 5.655493 6.680130 5.638461 5.650649 6.680693 23 H 5.720964 6.288841 5.375507 5.717837 6.291781 21 22 23 21 C 0.000000 22 H 1.104521 0.000000 23 H 1.093572 1.806991 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 -1.104596 -1.366639 0.285670 2 6 0 0.755972 -0.691706 -0.890277 3 1 0 0.450568 -1.346121 -1.695182 4 6 0 -0.812451 0.704018 1.467467 5 6 0 -0.814604 -0.707409 1.466050 6 6 0 -1.100973 1.366132 0.288248 7 1 0 -0.960817 2.444950 0.240610 8 1 0 -0.967036 -2.445706 0.236091 9 1 0 -0.372317 -1.248529 2.298708 10 1 0 -0.368059 1.242150 2.300928 11 8 0 1.797344 1.143844 -0.083109 12 8 0 1.796918 -1.144276 -0.083226 13 6 0 0.755533 0.691706 -0.889706 14 1 0 0.450557 1.346323 -1.694651 15 6 0 -2.082804 0.780776 -0.705488 16 1 0 -1.885073 1.176010 -1.710953 17 1 0 -3.087291 1.141129 -0.444060 18 6 0 -2.082704 -0.776890 -0.709090 19 1 0 -1.880731 -1.167530 -1.715546 20 1 0 -3.088264 -1.138610 -0.453742 21 6 0 2.587349 -0.000011 0.207622 22 1 0 3.494613 -0.000013 -0.422330 23 1 0 2.855414 -0.000456 1.267830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534055 0.9991043 0.9274753 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 649.1510936985 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001562 -0.000013 0.000465 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586358 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006024 0.000005656 -0.000008416 2 6 -0.000034562 -0.000018487 -0.000007164 3 1 0.000002858 -0.000005160 0.000002399 4 6 -0.000000569 0.000000474 -0.000009935 5 6 -0.000002349 0.000000003 0.000002100 6 6 0.000003567 0.000001928 0.000005951 7 1 -0.000004444 -0.000000024 0.000003477 8 1 0.000002811 0.000000104 -0.000002946 9 1 0.000000243 0.000000551 -0.000000991 10 1 -0.000004367 0.000000916 0.000001571 11 8 -0.000071804 0.000110779 0.000009360 12 8 0.000060637 0.000115176 -0.000007375 13 6 0.000029826 -0.000023265 0.000020308 14 1 0.000001125 -0.000005335 -0.000000812 15 6 -0.000004272 -0.000006295 0.000002605 16 1 0.000006085 -0.000002307 -0.000001857 17 1 -0.000000676 0.000002364 -0.000006997 18 6 0.000001985 0.000003431 -0.000002889 19 1 -0.000004835 -0.000002616 -0.000000656 20 1 -0.000000446 0.000002718 0.000002562 21 6 0.000007644 -0.000167850 -0.000006022 22 1 0.000006096 -0.000031315 0.000004720 23 1 -0.000000578 0.000018556 0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167850 RMS 0.000031456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106661 RMS 0.000013534 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03862 0.00063 0.00259 0.00346 0.00523 Eigenvalues --- 0.01346 0.01441 0.01492 0.01603 0.02295 Eigenvalues --- 0.02435 0.02545 0.02803 0.03214 0.03491 Eigenvalues --- 0.03628 0.04078 0.04362 0.04644 0.05155 Eigenvalues --- 0.05195 0.05449 0.06936 0.07195 0.07500 Eigenvalues --- 0.07508 0.07957 0.08525 0.09175 0.09510 Eigenvalues --- 0.09730 0.10185 0.10658 0.11026 0.11803 Eigenvalues --- 0.11868 0.12668 0.14571 0.18610 0.18933 Eigenvalues --- 0.23258 0.25503 0.25856 0.25893 0.28656 Eigenvalues --- 0.29250 0.29885 0.30410 0.31511 0.31913 Eigenvalues --- 0.31965 0.32758 0.33983 0.35263 0.35277 Eigenvalues --- 0.35974 0.36065 0.37400 0.38793 0.39116 Eigenvalues --- 0.41577 0.41612 0.43840 Eigenvectors required to have negative eigenvalues: R13 R1 D36 D32 D67 1 0.56238 0.56207 0.17481 -0.17236 -0.15633 D26 R7 D14 D43 D19 1 0.15432 -0.12323 0.11759 -0.11727 -0.11187 RFO step: Lambda0=5.860938158D-10 Lambda=-4.20528524D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151046 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35052 -0.00001 0.00000 -0.00203 -0.00203 4.34849 R2 2.61301 0.00000 0.00000 0.00005 0.00005 2.61305 R3 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R4 2.86220 0.00000 0.00000 0.00003 0.00003 2.86223 R5 2.04353 0.00000 0.00000 0.00003 0.00003 2.04356 R6 2.63189 -0.00001 0.00000 0.00023 0.00022 2.63212 R7 2.61427 0.00000 0.00000 -0.00003 -0.00003 2.61424 R8 2.66721 0.00000 0.00000 0.00001 0.00001 2.66723 R9 2.61315 -0.00001 0.00000 -0.00010 -0.00010 2.61306 R10 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R11 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 4.34598 0.00000 0.00000 0.00220 0.00220 4.34817 R14 2.86226 0.00000 0.00000 -0.00002 -0.00002 2.86224 R15 2.63235 0.00000 0.00000 -0.00023 -0.00023 2.63213 R16 2.68384 0.00011 0.00000 0.00073 0.00073 2.68457 R17 2.68495 -0.00010 0.00000 -0.00073 -0.00073 2.68422 R18 2.04359 0.00000 0.00000 -0.00003 -0.00003 2.04356 R19 2.07549 0.00000 0.00000 0.00004 0.00004 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.94357 0.00000 0.00000 -0.00002 -0.00002 2.94355 R22 2.07556 0.00000 0.00000 -0.00004 -0.00004 2.07552 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.08724 0.00000 0.00000 0.00001 0.00001 2.08726 R25 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 A1 1.69792 0.00000 0.00000 0.00054 0.00054 1.69846 A2 1.73672 0.00000 0.00000 -0.00044 -0.00044 1.73629 A3 1.64313 0.00000 0.00000 0.00083 0.00083 1.64396 A4 2.07694 0.00000 0.00000 0.00001 0.00001 2.07696 A5 2.10651 0.00000 0.00000 -0.00046 -0.00046 2.10605 A6 2.02364 0.00000 0.00000 0.00006 0.00006 2.02369 A7 1.54533 0.00000 0.00000 0.00074 0.00074 1.54608 A8 1.78522 0.00001 0.00000 -0.00041 -0.00041 1.78481 A9 1.86785 0.00000 0.00000 0.00052 0.00052 1.86837 A10 2.03281 0.00000 0.00000 -0.00017 -0.00017 2.03264 A11 2.22104 0.00001 0.00000 -0.00010 -0.00010 2.22094 A12 1.90175 -0.00001 0.00000 -0.00024 -0.00024 1.90152 A13 2.06876 0.00000 0.00000 0.00018 0.00018 2.06894 A14 2.09027 0.00000 0.00000 -0.00002 -0.00002 2.09024 A15 2.09680 0.00000 0.00000 -0.00013 -0.00013 2.09667 A16 2.06909 0.00000 0.00000 -0.00016 -0.00016 2.06893 A17 2.09656 0.00000 0.00000 0.00013 0.00013 2.09669 A18 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 A19 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07694 A20 1.69909 0.00000 0.00000 -0.00057 -0.00057 1.69852 A21 2.10562 0.00000 0.00000 0.00047 0.00047 2.10609 A22 1.73577 0.00000 0.00000 0.00047 0.00047 1.73624 A23 2.02373 0.00000 0.00000 -0.00006 -0.00006 2.02368 A24 1.64476 0.00000 0.00000 -0.00085 -0.00085 1.64392 A25 1.84745 -0.00003 0.00000 -0.00032 -0.00032 1.84713 A26 1.84702 0.00004 0.00000 0.00026 0.00026 1.84727 A27 1.86892 0.00000 0.00000 -0.00052 -0.00052 1.86840 A28 1.90137 0.00001 0.00000 0.00023 0.00023 1.90159 A29 2.22070 -0.00001 0.00000 0.00013 0.00013 2.22084 A30 1.78439 0.00000 0.00000 0.00042 0.00043 1.78481 A31 1.54687 0.00000 0.00000 -0.00082 -0.00082 1.54605 A32 2.03247 0.00000 0.00000 0.00019 0.00019 2.03265 A33 1.92288 0.00000 0.00000 -0.00016 -0.00016 1.92272 A34 1.88575 0.00000 0.00000 0.00025 0.00025 1.88599 A35 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A36 1.83837 0.00000 0.00000 -0.00013 -0.00013 1.83824 A37 1.93663 0.00000 0.00000 0.00003 0.00003 1.93666 A38 1.90560 0.00000 0.00000 0.00003 0.00003 1.90563 A39 1.96914 0.00000 0.00000 0.00004 0.00004 1.96918 A40 1.92260 0.00000 0.00000 0.00015 0.00015 1.92275 A41 1.88620 0.00000 0.00000 -0.00025 -0.00025 1.88595 A42 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93667 A43 1.90564 0.00000 0.00000 -0.00003 -0.00003 1.90561 A44 1.83814 0.00000 0.00000 0.00011 0.00011 1.83825 A45 1.87264 -0.00001 0.00000 -0.00004 -0.00004 1.87260 A46 1.91788 0.00003 0.00000 0.00011 0.00011 1.91799 A47 1.91255 -0.00002 0.00000 -0.00045 -0.00045 1.91210 A48 1.91794 -0.00002 0.00000 -0.00002 -0.00002 1.91792 A49 1.91187 0.00002 0.00000 0.00042 0.00042 1.91229 A50 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93004 D1 3.03870 0.00000 0.00000 0.00113 0.00113 3.03984 D2 1.00025 0.00000 0.00000 0.00117 0.00117 1.00142 D3 -0.99789 0.00001 0.00000 0.00141 0.00141 -0.99648 D4 0.92461 0.00000 0.00000 0.00108 0.00108 0.92569 D5 -1.11385 0.00000 0.00000 0.00112 0.00112 -1.11273 D6 -3.11199 0.00001 0.00000 0.00136 0.00136 -3.11063 D7 -1.12071 0.00000 0.00000 0.00091 0.00091 -1.11980 D8 3.12402 0.00000 0.00000 0.00095 0.00095 3.12496 D9 1.12587 0.00001 0.00000 0.00119 0.00119 1.12707 D10 1.15181 0.00000 0.00000 0.00053 0.00053 1.15234 D11 -1.74031 0.00000 0.00000 0.00061 0.00061 -1.73971 D12 2.98689 0.00000 0.00000 0.00035 0.00035 2.98724 D13 0.09478 0.00000 0.00000 0.00042 0.00042 0.09520 D14 -0.58029 0.00000 0.00000 -0.00068 -0.00068 -0.58097 D15 2.81078 0.00000 0.00000 -0.00061 -0.00060 2.81017 D16 -1.21529 0.00000 0.00000 0.00206 0.00206 -1.21324 D17 0.95957 0.00000 0.00000 0.00216 0.00216 0.96174 D18 2.95917 0.00000 0.00000 0.00224 0.00224 2.96141 D19 0.54751 0.00000 0.00000 0.00312 0.00312 0.55063 D20 2.72238 0.00000 0.00000 0.00322 0.00322 2.72560 D21 -1.56121 0.00000 0.00000 0.00330 0.00330 -1.55791 D22 -3.00731 0.00000 0.00000 0.00211 0.00211 -3.00520 D23 -0.83244 0.00000 0.00000 0.00222 0.00222 -0.83022 D24 1.16716 0.00000 0.00000 0.00229 0.00229 1.16945 D25 -2.16093 -0.00001 0.00000 0.00024 0.00024 -2.16069 D26 2.47205 -0.00001 0.00000 -0.00036 -0.00036 2.47169 D27 -0.18779 -0.00001 0.00000 0.00054 0.00054 -0.18725 D28 0.00165 0.00000 0.00000 -0.00169 -0.00169 -0.00004 D29 1.91925 0.00000 0.00000 -0.00134 -0.00134 1.91791 D30 -1.77266 0.00000 0.00000 -0.00021 -0.00021 -1.77288 D31 1.77316 0.00000 0.00000 -0.00030 -0.00030 1.77286 D32 -2.59243 0.00000 0.00000 0.00004 0.00004 -2.59239 D33 -0.00116 0.00000 0.00000 0.00117 0.00117 0.00002 D34 -1.91657 -0.00001 0.00000 -0.00136 -0.00136 -1.91792 D35 0.00103 -0.00001 0.00000 -0.00101 -0.00101 0.00002 D36 2.59231 0.00000 0.00000 0.00012 0.00012 2.59242 D37 0.00040 0.00000 0.00000 -0.00047 -0.00047 -0.00006 D38 2.89345 0.00000 0.00000 -0.00052 -0.00052 2.89293 D39 -2.89248 0.00000 0.00000 -0.00055 -0.00055 -2.89303 D40 0.00057 0.00000 0.00000 -0.00061 -0.00061 -0.00004 D41 -2.98755 0.00000 0.00000 0.00031 0.00031 -2.98724 D42 -1.15287 0.00000 0.00000 0.00051 0.00051 -1.15235 D43 0.58169 0.00000 0.00000 -0.00074 -0.00074 0.58095 D44 -0.09563 0.00000 0.00000 0.00042 0.00042 -0.09521 D45 1.73905 0.00000 0.00000 0.00062 0.00062 1.73967 D46 -2.80958 0.00000 0.00000 -0.00063 -0.00063 -2.81021 D47 0.99513 0.00001 0.00000 0.00142 0.00142 0.99654 D48 -1.00263 -0.00001 0.00000 0.00117 0.00117 -1.00145 D49 -3.04102 0.00000 0.00000 0.00114 0.00114 -3.03989 D50 3.10932 0.00001 0.00000 0.00137 0.00137 3.11068 D51 1.11156 0.00000 0.00000 0.00112 0.00113 1.11268 D52 -0.92683 0.00000 0.00000 0.00109 0.00109 -0.92575 D53 -1.12825 0.00001 0.00000 0.00120 0.00120 -1.12705 D54 -3.12600 0.00000 0.00000 0.00096 0.00096 -3.12505 D55 1.11879 0.00000 0.00000 0.00092 0.00092 1.11971 D56 -2.72851 0.00000 0.00000 0.00327 0.00327 -2.72524 D57 1.55490 0.00000 0.00000 0.00337 0.00337 1.55827 D58 -0.55349 0.00000 0.00000 0.00317 0.00317 -0.55032 D59 0.82831 0.00000 0.00000 0.00225 0.00225 0.83056 D60 -1.17146 0.00000 0.00000 0.00235 0.00235 -1.16911 D61 3.00334 0.00000 0.00000 0.00215 0.00215 3.00549 D62 -0.96348 0.00000 0.00000 0.00217 0.00217 -0.96132 D63 -2.96325 0.00000 0.00000 0.00226 0.00226 -2.96099 D64 1.21154 0.00000 0.00000 0.00207 0.00207 1.21360 D65 0.18626 0.00000 0.00000 0.00092 0.00092 0.18719 D66 2.16007 0.00000 0.00000 0.00063 0.00063 2.16070 D67 -2.47166 0.00000 0.00000 -0.00005 -0.00005 -2.47170 D68 -0.30093 0.00000 0.00000 -0.00058 -0.00058 -0.30151 D69 1.78373 -0.00001 0.00000 -0.00056 -0.00056 1.78317 D70 -2.37535 -0.00001 0.00000 -0.00081 -0.00081 -2.37616 D71 0.30150 0.00000 0.00000 0.00003 0.00003 0.30154 D72 -1.78312 -0.00002 0.00000 -0.00006 -0.00006 -1.78318 D73 2.37636 -0.00001 0.00000 -0.00029 -0.00029 2.37606 D74 0.00382 0.00000 0.00000 -0.00403 -0.00403 -0.00021 D75 -2.16332 0.00000 0.00000 -0.00424 -0.00423 -2.16756 D76 2.10142 0.00000 0.00000 -0.00434 -0.00434 2.09708 D77 2.17131 0.00000 0.00000 -0.00423 -0.00423 2.16708 D78 0.00417 0.00000 0.00000 -0.00444 -0.00444 -0.00027 D79 -2.01428 0.00000 0.00000 -0.00454 -0.00454 -2.01882 D80 -2.09321 0.00000 0.00000 -0.00435 -0.00435 -2.09756 D81 2.02283 0.00000 0.00000 -0.00456 -0.00456 2.01828 D82 0.00439 0.00000 0.00000 -0.00466 -0.00466 -0.00028 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007232 0.001800 NO RMS Displacement 0.001510 0.001200 NO Predicted change in Energy=-2.099742D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627418 -0.303549 0.066683 2 6 0 1.197247 0.371735 -1.162035 3 1 0 0.869043 -0.281888 -1.958585 4 6 0 -0.303894 1.767280 1.239790 5 6 0 -0.304433 0.355846 1.238404 6 6 0 -0.626301 2.429234 0.069352 7 1 0 -0.488479 3.508178 0.017901 8 1 0 -0.490434 -1.382495 0.013082 9 1 0 0.162224 -0.184760 2.057985 10 1 0 0.163138 2.305921 2.060451 11 8 0 2.261823 2.206331 -0.383264 12 8 0 2.260988 -0.081757 -0.385601 13 6 0 1.197758 1.755133 -1.160600 14 1 0 0.869999 2.410565 -1.955847 15 6 0 -1.634316 1.843028 -0.897282 16 1 0 -1.462809 2.236782 -1.908151 17 1 0 -2.631455 2.204306 -0.610256 18 6 0 -1.635064 0.285369 -0.898679 19 1 0 -1.464210 -0.106750 -1.910290 20 1 0 -2.632480 -0.075445 -0.612022 21 6 0 3.059679 1.061609 -0.116476 22 1 0 3.948505 1.061882 -0.772199 23 1 0 3.358066 1.060520 0.935597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301121 0.000000 3 H 2.518249 1.081403 0.000000 4 C 2.401912 3.157489 3.975485 0.000000 5 C 1.382769 2.831502 3.464749 1.411435 0.000000 6 C 2.732784 3.012465 3.701184 1.382770 2.401920 7 H 3.814570 3.751159 4.484859 2.134902 3.385365 8 H 1.088927 2.703052 2.635714 3.385365 2.134909 9 H 2.145444 3.427753 4.079444 2.167296 1.087077 10 H 3.377784 3.898061 4.831947 1.087078 2.167298 11 O 3.853526 2.259546 3.257714 3.067569 3.555246 12 O 2.932003 1.392857 2.109939 3.555202 3.067617 13 C 3.012584 1.383398 2.212303 2.831428 3.157499 14 H 3.701256 2.212251 2.692454 3.464670 3.975474 15 C 2.559466 3.201959 3.450861 2.518499 2.922577 16 H 3.324324 3.333315 3.432751 3.387189 3.844550 17 H 3.280815 4.280389 4.500294 3.005196 3.499911 18 C 1.514628 2.845839 2.777721 2.922520 2.518465 19 H 2.155777 2.805741 2.340315 3.844649 3.387233 20 H 2.129072 3.894778 3.757196 3.499593 3.004977 21 C 3.935973 2.244499 3.161840 3.694733 3.694733 22 H 4.848421 2.863162 3.563189 4.756951 4.756941 23 H 4.301136 3.089276 4.046428 3.741924 3.741946 6 7 8 9 10 6 C 0.000000 7 H 1.088927 0.000000 8 H 3.814564 4.890675 0.000000 9 H 3.377780 4.268858 2.458080 0.000000 10 H 2.145436 2.458055 4.268874 2.490683 0.000000 11 O 2.931861 3.069185 4.540009 4.010652 3.222754 12 O 3.853375 4.539825 3.069396 3.222815 4.010630 13 C 2.300954 2.702856 3.751297 3.898051 3.427678 14 H 2.518073 2.635507 4.484948 4.831925 4.079369 15 C 1.514633 2.218834 3.541360 4.009125 3.491891 16 H 2.155760 2.505084 4.211391 4.922889 4.289323 17 H 2.129108 2.585925 4.223466 4.542223 3.866879 18 C 2.559461 3.541366 2.218841 3.491866 4.009066 19 H 3.324498 4.211612 2.505020 4.289356 4.923010 20 H 3.280615 4.223256 2.586020 3.866685 4.541860 21 C 3.935909 4.311981 4.312045 3.831052 3.831093 22 H 4.848372 5.127908 5.127945 4.888761 4.888818 23 H 4.301040 4.650710 4.650839 3.608862 3.608862 11 12 13 14 15 11 O 0.000000 12 O 2.288090 0.000000 13 C 1.392862 2.259479 0.000000 14 H 2.109953 3.257636 1.081404 0.000000 15 C 3.946657 4.374930 2.845647 2.777454 0.000000 16 H 4.024809 4.643323 2.805252 2.339758 1.098323 17 H 4.898540 5.404864 3.894549 3.756772 1.098723 18 C 4.375097 3.946803 3.202139 3.451000 1.557660 19 H 4.643864 4.025220 3.333874 3.433289 2.203805 20 H 5.404908 4.898708 4.280500 4.500385 2.181340 21 C 1.420612 1.420430 2.244530 3.161908 4.822226 22 H 2.075073 2.074869 2.863225 3.563308 5.638592 23 H 2.062530 2.062508 3.089248 4.046424 5.375467 16 17 18 19 20 16 H 0.000000 17 H 1.746803 0.000000 18 C 2.203797 2.181353 0.000000 19 H 2.343534 2.897159 1.098319 0.000000 20 H 2.897322 2.279752 1.098726 1.746808 0.000000 21 C 5.004401 5.825682 4.822344 5.004837 5.825730 22 H 5.652707 6.680361 5.638724 5.653179 6.680459 23 H 5.719382 6.290649 5.375572 5.719784 6.290642 21 22 23 21 C 0.000000 22 H 1.104529 0.000000 23 H 1.093569 1.806982 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 -1.102912 -1.366416 0.286859 2 6 0 0.755781 -0.691613 -0.890025 3 1 0 0.450603 -1.346073 -1.694997 4 6 0 -0.813591 0.705590 1.466802 5 6 0 -0.813635 -0.705846 1.466695 6 6 0 -1.102753 1.366368 0.287052 7 1 0 -0.963869 2.445312 0.238556 8 1 0 -0.964110 -2.445363 0.238170 9 1 0 -0.370330 -1.245545 2.299728 10 1 0 -0.370289 1.245138 2.299934 11 8 0 1.797159 1.144060 -0.082941 12 8 0 1.797129 -1.144029 -0.083201 13 6 0 0.755806 0.691785 -0.889845 14 1 0 0.450612 1.346381 -1.694703 15 6 0 -2.082646 0.778934 -0.707355 16 1 0 -1.882552 1.171830 -1.713291 17 1 0 -3.087670 1.140125 -0.449169 18 6 0 -2.082852 -0.778726 -0.707343 19 1 0 -1.883136 -1.171704 -1.713319 20 1 0 -3.087910 -1.139627 -0.448871 21 6 0 2.587464 -0.000141 0.207508 22 1 0 3.494601 -0.000154 -0.422641 23 1 0 2.855774 -0.000172 1.267651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534302 0.9990742 0.9274473 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 649.1484705871 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000469 0.000009 -0.000170 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586528 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 0.000000370 -0.000000473 0.000000577 2 6 0.000002277 0.000006577 0.000003742 3 1 -0.000000493 0.000001533 0.000000573 4 6 -0.000001460 -0.000000280 0.000002331 5 6 0.000000639 0.000000238 -0.000001662 6 6 -0.000003727 0.000001423 -0.000003022 7 1 -0.000000404 0.000000074 -0.000000583 8 1 0.000000052 0.000000144 -0.000000725 9 1 -0.000001625 -0.000000304 0.000000257 10 1 -0.000001130 -0.000000277 -0.000000119 11 8 0.000022965 -0.000042163 -0.000004656 12 8 -0.000018404 -0.000041907 0.000005264 13 6 -0.000002309 0.000008037 -0.000003199 14 1 0.000001382 0.000002118 0.000000927 15 6 0.000001666 0.000000762 -0.000002463 16 1 -0.000000246 0.000000588 -0.000000595 17 1 0.000000146 -0.000000546 -0.000000711 18 6 -0.000000541 -0.000000250 -0.000000092 19 1 0.000002004 0.000000568 -0.000000951 20 1 0.000000563 -0.000000696 -0.000002422 21 6 -0.000000158 0.000059153 0.000004114 22 1 -0.000000824 0.000012286 0.000001501 23 1 -0.000000743 -0.000006607 0.000001915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059153 RMS 0.000011024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037568 RMS 0.000004920 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03859 0.00039 0.00177 0.00349 0.00537 Eigenvalues --- 0.01345 0.01440 0.01491 0.01603 0.02293 Eigenvalues --- 0.02438 0.02546 0.02793 0.03213 0.03475 Eigenvalues --- 0.03626 0.04077 0.04362 0.04649 0.05148 Eigenvalues --- 0.05196 0.05443 0.06890 0.07195 0.07497 Eigenvalues --- 0.07507 0.07960 0.08524 0.09170 0.09506 Eigenvalues --- 0.09831 0.10201 0.10658 0.11060 0.11803 Eigenvalues --- 0.11868 0.12671 0.14571 0.18616 0.18925 Eigenvalues --- 0.23370 0.25502 0.25869 0.25893 0.28653 Eigenvalues --- 0.29264 0.29885 0.30410 0.31511 0.31913 Eigenvalues --- 0.31966 0.32758 0.33986 0.35263 0.35277 Eigenvalues --- 0.35974 0.36066 0.37417 0.38793 0.39119 Eigenvalues --- 0.41577 0.41611 0.43839 Eigenvectors required to have negative eigenvalues: R1 R13 D36 D32 D67 1 -0.56296 -0.56113 -0.17435 0.17329 0.15366 D26 R7 D14 D43 D15 1 -0.15329 0.12305 -0.11824 0.11683 -0.11239 RFO step: Lambda0=1.404375921D-11 Lambda=-2.73186662D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019691 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34849 0.00000 0.00000 -0.00033 -0.00033 4.34816 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61307 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R5 2.04356 0.00000 0.00000 0.00001 0.00001 2.04356 R6 2.63212 0.00001 0.00000 0.00004 0.00004 2.63216 R7 2.61424 0.00000 0.00000 0.00001 0.00001 2.61426 R8 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R9 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R10 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 4.34817 0.00000 0.00000 0.00027 0.00027 4.34844 R14 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R15 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63211 R16 2.68457 -0.00004 0.00000 -0.00025 -0.00025 2.68432 R17 2.68422 0.00004 0.00000 0.00023 0.00023 2.68446 R18 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R19 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06654 A1 1.69846 0.00000 0.00000 0.00008 0.00008 1.69854 A2 1.73629 0.00000 0.00000 -0.00005 -0.00005 1.73623 A3 1.64396 0.00000 0.00000 0.00007 0.00007 1.64403 A4 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A5 2.10605 0.00000 0.00000 -0.00004 -0.00004 2.10601 A6 2.02369 0.00000 0.00000 0.00000 0.00000 2.02370 A7 1.54608 0.00000 0.00000 0.00008 0.00008 1.54615 A8 1.78481 0.00000 0.00000 -0.00008 -0.00008 1.78473 A9 1.86837 0.00000 0.00000 0.00005 0.00005 1.86841 A10 2.03264 0.00000 0.00000 0.00001 0.00001 2.03265 A11 2.22094 0.00000 0.00000 -0.00009 -0.00009 2.22085 A12 1.90152 0.00000 0.00000 0.00005 0.00005 1.90157 A13 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 A14 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A15 2.09667 0.00000 0.00000 -0.00001 -0.00001 2.09667 A16 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06892 A17 2.09669 0.00000 0.00000 0.00001 0.00001 2.09669 A18 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A19 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A20 1.69852 0.00000 0.00000 -0.00010 -0.00010 1.69842 A21 2.10609 0.00000 0.00000 0.00004 0.00004 2.10613 A22 1.73624 0.00000 0.00000 0.00006 0.00006 1.73630 A23 2.02368 0.00000 0.00000 -0.00001 -0.00001 2.02367 A24 1.64392 0.00000 0.00000 -0.00006 -0.00006 1.64386 A25 1.84713 0.00001 0.00000 0.00007 0.00007 1.84720 A26 1.84727 -0.00001 0.00000 -0.00013 -0.00013 1.84714 A27 1.86840 0.00000 0.00000 -0.00004 -0.00004 1.86835 A28 1.90159 0.00000 0.00000 -0.00007 -0.00007 1.90152 A29 2.22084 0.00000 0.00000 0.00010 0.00010 2.22093 A30 1.78481 0.00000 0.00000 0.00007 0.00007 1.78488 A31 1.54605 0.00000 0.00000 -0.00009 -0.00009 1.54596 A32 2.03265 0.00000 0.00000 0.00002 0.00002 2.03268 A33 1.92272 0.00000 0.00000 -0.00001 -0.00001 1.92272 A34 1.88599 0.00000 0.00000 0.00001 0.00001 1.88600 A35 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.83824 0.00000 0.00000 -0.00001 -0.00001 1.83823 A37 1.93666 0.00000 0.00000 0.00001 0.00002 1.93667 A38 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A39 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A40 1.92275 0.00000 0.00000 0.00000 0.00000 1.92276 A41 1.88595 0.00000 0.00000 -0.00001 -0.00001 1.88594 A42 1.93667 0.00000 0.00000 -0.00002 -0.00002 1.93666 A43 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A44 1.83825 0.00000 0.00000 0.00001 0.00001 1.83826 A45 1.87260 0.00000 0.00000 -0.00001 -0.00001 1.87258 A46 1.91799 -0.00001 0.00000 -0.00006 -0.00006 1.91793 A47 1.91210 0.00001 0.00000 0.00013 0.00013 1.91224 A48 1.91792 0.00001 0.00000 0.00004 0.00004 1.91796 A49 1.91229 -0.00001 0.00000 -0.00012 -0.00012 1.91218 A50 1.93004 0.00000 0.00000 0.00002 0.00002 1.93006 D1 3.03984 0.00000 0.00000 0.00027 0.00027 3.04011 D2 1.00142 0.00000 0.00000 0.00025 0.00025 1.00167 D3 -0.99648 0.00000 0.00000 0.00022 0.00022 -0.99626 D4 0.92569 0.00000 0.00000 0.00027 0.00027 0.92596 D5 -1.11273 0.00000 0.00000 0.00025 0.00025 -1.11248 D6 -3.11063 0.00000 0.00000 0.00021 0.00021 -3.11042 D7 -1.11980 0.00000 0.00000 0.00026 0.00026 -1.11954 D8 3.12496 0.00000 0.00000 0.00024 0.00024 3.12520 D9 1.12707 0.00000 0.00000 0.00020 0.00020 1.12727 D10 1.15234 0.00000 0.00000 0.00007 0.00007 1.15241 D11 -1.73971 0.00000 0.00000 0.00005 0.00005 -1.73965 D12 2.98724 0.00000 0.00000 0.00005 0.00005 2.98730 D13 0.09520 0.00000 0.00000 0.00004 0.00004 0.09524 D14 -0.58097 0.00000 0.00000 -0.00006 -0.00006 -0.58102 D15 2.81017 0.00000 0.00000 -0.00007 -0.00007 2.81010 D16 -1.21324 0.00000 0.00000 0.00012 0.00012 -1.21312 D17 0.96174 0.00000 0.00000 0.00010 0.00010 0.96183 D18 2.96141 0.00000 0.00000 0.00011 0.00011 2.96152 D19 0.55063 0.00000 0.00000 0.00025 0.00025 0.55088 D20 2.72560 0.00000 0.00000 0.00023 0.00023 2.72583 D21 -1.55791 0.00000 0.00000 0.00024 0.00024 -1.55767 D22 -3.00520 0.00000 0.00000 0.00014 0.00014 -3.00505 D23 -0.83022 0.00000 0.00000 0.00012 0.00012 -0.83010 D24 1.16945 0.00000 0.00000 0.00014 0.00014 1.16959 D25 -2.16069 0.00000 0.00000 -0.00004 -0.00004 -2.16073 D26 2.47169 0.00000 0.00000 -0.00009 -0.00009 2.47160 D27 -0.18725 0.00000 0.00000 -0.00001 -0.00001 -0.18726 D28 -0.00004 0.00000 0.00000 -0.00025 -0.00025 -0.00029 D29 1.91791 0.00000 0.00000 -0.00023 -0.00023 1.91768 D30 -1.77288 0.00000 0.00000 -0.00014 -0.00014 -1.77301 D31 1.77286 0.00000 0.00000 -0.00015 -0.00015 1.77271 D32 -2.59239 0.00000 0.00000 -0.00013 -0.00013 -2.59251 D33 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D34 -1.91792 0.00000 0.00000 -0.00020 -0.00020 -1.91812 D35 0.00002 0.00000 0.00000 -0.00018 -0.00018 -0.00016 D36 2.59242 0.00000 0.00000 -0.00009 -0.00009 2.59234 D37 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00009 D38 2.89293 0.00000 0.00000 -0.00002 -0.00002 2.89291 D39 -2.89303 0.00000 0.00000 -0.00002 -0.00002 -2.89305 D40 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D41 -2.98724 0.00000 0.00000 0.00005 0.00005 -2.98719 D42 -1.15235 0.00000 0.00000 0.00006 0.00006 -1.15230 D43 0.58095 0.00000 0.00000 -0.00006 -0.00006 0.58089 D44 -0.09521 0.00000 0.00000 0.00004 0.00004 -0.09517 D45 1.73967 0.00000 0.00000 0.00005 0.00005 1.73972 D46 -2.81021 0.00000 0.00000 -0.00008 -0.00008 -2.81028 D47 0.99654 0.00000 0.00000 0.00022 0.00022 0.99676 D48 -1.00145 0.00000 0.00000 0.00029 0.00029 -1.00116 D49 -3.03989 0.00000 0.00000 0.00028 0.00028 -3.03960 D50 3.11068 0.00000 0.00000 0.00022 0.00022 3.11090 D51 1.11268 0.00000 0.00000 0.00029 0.00029 1.11297 D52 -0.92575 0.00000 0.00000 0.00028 0.00028 -0.92547 D53 -1.12705 0.00000 0.00000 0.00021 0.00021 -1.12684 D54 -3.12505 0.00000 0.00000 0.00028 0.00028 -3.12477 D55 1.11971 0.00000 0.00000 0.00027 0.00027 1.11998 D56 -2.72524 0.00000 0.00000 0.00024 0.00024 -2.72500 D57 1.55827 0.00000 0.00000 0.00025 0.00025 1.55853 D58 -0.55032 0.00000 0.00000 0.00026 0.00026 -0.55006 D59 0.83056 0.00000 0.00000 0.00013 0.00013 0.83069 D60 -1.16911 0.00000 0.00000 0.00014 0.00014 -1.16897 D61 3.00549 0.00000 0.00000 0.00015 0.00015 3.00563 D62 -0.96132 0.00000 0.00000 0.00009 0.00009 -0.96122 D63 -2.96099 0.00000 0.00000 0.00011 0.00011 -2.96088 D64 1.21360 0.00000 0.00000 0.00011 0.00011 1.21372 D65 0.18719 0.00000 0.00000 0.00033 0.00033 0.18752 D66 2.16070 0.00000 0.00000 0.00029 0.00029 2.16098 D67 -2.47170 0.00000 0.00000 0.00022 0.00022 -2.47148 D68 -0.30151 0.00000 0.00000 -0.00035 -0.00035 -0.30186 D69 1.78317 0.00001 0.00000 -0.00034 -0.00034 1.78282 D70 -2.37616 0.00000 0.00000 -0.00027 -0.00027 -2.37643 D71 0.30154 0.00000 0.00000 0.00021 0.00021 0.30175 D72 -1.78318 0.00001 0.00000 0.00027 0.00027 -1.78291 D73 2.37606 0.00000 0.00000 0.00030 0.00030 2.37636 D74 -0.00021 0.00000 0.00000 -0.00033 -0.00033 -0.00054 D75 -2.16756 0.00000 0.00000 -0.00032 -0.00032 -2.16787 D76 2.09708 0.00000 0.00000 -0.00033 -0.00033 2.09675 D77 2.16708 0.00000 0.00000 -0.00032 -0.00032 2.16676 D78 -0.00027 0.00000 0.00000 -0.00031 -0.00031 -0.00058 D79 -2.01882 0.00000 0.00000 -0.00033 -0.00033 -2.01915 D80 -2.09756 0.00000 0.00000 -0.00033 -0.00033 -2.09789 D81 2.01828 0.00000 0.00000 -0.00032 -0.00032 2.01795 D82 -0.00028 0.00000 0.00000 -0.00034 -0.00034 -0.00061 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-1.365282D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3011 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0814 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3929 -DE/DX = 0.0 ! ! R7 R(2,13) 1.3834 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4114 -DE/DX = 0.0 ! ! R9 R(4,6) 1.3828 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0871 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0889 -DE/DX = 0.0 ! ! R13 R(6,13) 2.301 -DE/DX = 0.0 ! ! R14 R(6,15) 1.5146 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3929 -DE/DX = 0.0 ! ! R16 R(11,21) 1.4206 -DE/DX = 0.0 ! ! R17 R(12,21) 1.4204 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0983 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,18) 1.5577 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,5) 97.3143 -DE/DX = 0.0 ! ! A2 A(2,1,8) 99.4818 -DE/DX = 0.0 ! ! A3 A(2,1,18) 94.192 -DE/DX = 0.0 ! ! A4 A(5,1,8) 119.0008 -DE/DX = 0.0 ! ! A5 A(5,1,18) 120.6678 -DE/DX = 0.0 ! ! A6 A(8,1,18) 115.9491 -DE/DX = 0.0 ! ! A7 A(1,2,3) 88.5837 -DE/DX = 0.0 ! ! A8 A(1,2,12) 102.262 -DE/DX = 0.0 ! ! A9 A(1,2,13) 107.0495 -DE/DX = 0.0 ! ! A10 A(3,2,12) 116.4617 -DE/DX = 0.0 ! ! A11 A(3,2,13) 127.2503 -DE/DX = 0.0 ! ! A12 A(12,2,13) 108.9488 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.5414 -DE/DX = 0.0 ! ! A14 A(5,4,10) 119.7621 -DE/DX = 0.0 ! ! A15 A(6,4,10) 120.1305 -DE/DX = 0.0 ! ! A16 A(1,5,4) 118.541 -DE/DX = 0.0 ! ! A17 A(1,5,9) 120.1313 -DE/DX = 0.0 ! ! A18 A(4,5,9) 119.7619 -DE/DX = 0.0 ! ! A19 A(4,6,7) 119.0 -DE/DX = 0.0 ! ! A20 A(4,6,13) 97.318 -DE/DX = 0.0 ! ! A21 A(4,6,15) 120.6701 -DE/DX = 0.0 ! ! A22 A(7,6,13) 99.4791 -DE/DX = 0.0 ! ! A23 A(7,6,15) 115.9482 -DE/DX = 0.0 ! ! A24 A(13,6,15) 94.1895 -DE/DX = 0.0 ! ! A25 A(13,11,21) 105.8329 -DE/DX = 0.0 ! ! A26 A(2,12,21) 105.8408 -DE/DX = 0.0 ! ! A27 A(2,13,6) 107.0513 -DE/DX = 0.0 ! ! A28 A(2,13,11) 108.9533 -DE/DX = 0.0 ! ! A29 A(2,13,14) 127.2445 -DE/DX = 0.0 ! ! A30 A(6,13,11) 102.2622 -DE/DX = 0.0 ! ! A31 A(6,13,14) 88.5822 -DE/DX = 0.0 ! ! A32 A(11,13,14) 116.4625 -DE/DX = 0.0 ! ! A33 A(6,15,16) 110.1639 -DE/DX = 0.0 ! ! A34 A(6,15,17) 108.0595 -DE/DX = 0.0 ! ! A35 A(6,15,18) 112.8251 -DE/DX = 0.0 ! ! A36 A(16,15,17) 105.3235 -DE/DX = 0.0 ! ! A37 A(16,15,18) 110.9624 -DE/DX = 0.0 ! ! A38 A(17,15,18) 109.1847 -DE/DX = 0.0 ! ! A39 A(1,18,15) 112.8257 -DE/DX = 0.0 ! ! A40 A(1,18,19) 110.1657 -DE/DX = 0.0 ! ! A41 A(1,18,20) 108.0569 -DE/DX = 0.0 ! ! A42 A(15,18,19) 110.9632 -DE/DX = 0.0 ! ! A43 A(15,18,20) 109.1835 -DE/DX = 0.0 ! ! A44 A(19,18,20) 105.324 -DE/DX = 0.0 ! ! A45 A(11,21,12) 107.292 -DE/DX = 0.0 ! ! A46 A(11,21,22) 109.8927 -DE/DX = 0.0 ! ! A47 A(11,21,23) 109.5555 -DE/DX = 0.0 ! ! A48 A(12,21,22) 109.8889 -DE/DX = 0.0 ! ! A49 A(12,21,23) 109.5664 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5834 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 174.1698 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) 57.3769 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) -57.0941 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 53.0381 -DE/DX = 0.0 ! ! D5 D(8,1,2,12) -63.7549 -DE/DX = 0.0 ! ! D6 D(8,1,2,13) -178.2259 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -64.1598 -DE/DX = 0.0 ! ! D8 D(18,1,2,12) 179.0472 -DE/DX = 0.0 ! ! D9 D(18,1,2,13) 64.5762 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 66.0242 -DE/DX = 0.0 ! ! D11 D(2,1,5,9) -99.6778 -DE/DX = 0.0 ! ! D12 D(8,1,5,4) 171.1565 -DE/DX = 0.0 ! ! D13 D(8,1,5,9) 5.4545 -DE/DX = 0.0 ! ! D14 D(18,1,5,4) -33.287 -DE/DX = 0.0 ! ! D15 D(18,1,5,9) 161.011 -DE/DX = 0.0 ! ! D16 D(2,1,18,15) -69.5134 -DE/DX = 0.0 ! ! D17 D(2,1,18,19) 55.1034 -DE/DX = 0.0 ! ! D18 D(2,1,18,20) 169.6762 -DE/DX = 0.0 ! ! D19 D(5,1,18,15) 31.5488 -DE/DX = 0.0 ! ! D20 D(5,1,18,19) 156.1656 -DE/DX = 0.0 ! ! D21 D(5,1,18,20) -89.2616 -DE/DX = 0.0 ! ! D22 D(8,1,18,15) -172.1851 -DE/DX = 0.0 ! ! D23 D(8,1,18,19) -47.5683 -DE/DX = 0.0 ! ! D24 D(8,1,18,20) 67.0045 -DE/DX = 0.0 ! ! D25 D(1,2,12,21) -123.7985 -DE/DX = 0.0 ! ! D26 D(3,2,12,21) 141.6172 -DE/DX = 0.0 ! ! D27 D(13,2,12,21) -10.7286 -DE/DX = 0.0 ! ! D28 D(1,2,13,6) -0.0021 -DE/DX = 0.0 ! ! D29 D(1,2,13,11) 109.8879 -DE/DX = 0.0 ! ! D30 D(1,2,13,14) -101.5783 -DE/DX = 0.0 ! ! D31 D(3,2,13,6) 101.5773 -DE/DX = 0.0 ! ! D32 D(3,2,13,11) -148.5327 -DE/DX = 0.0 ! ! D33 D(3,2,13,14) 0.0011 -DE/DX = 0.0 ! ! D34 D(12,2,13,6) -109.889 -DE/DX = 0.0 ! ! D35 D(12,2,13,11) 0.001 -DE/DX = 0.0 ! ! D36 D(12,2,13,14) 148.5349 -DE/DX = 0.0 ! ! D37 D(6,4,5,1) -0.0035 -DE/DX = 0.0 ! ! D38 D(6,4,5,9) 165.7526 -DE/DX = 0.0 ! ! D39 D(10,4,5,1) -165.7586 -DE/DX = 0.0 ! ! D40 D(10,4,5,9) -0.0025 -DE/DX = 0.0 ! ! D41 D(5,4,6,7) -171.1562 -DE/DX = 0.0 ! ! D42 D(5,4,6,13) -66.0251 -DE/DX = 0.0 ! ! D43 D(5,4,6,15) 33.2859 -DE/DX = 0.0 ! ! D44 D(10,4,6,7) -5.4551 -DE/DX = 0.0 ! ! D45 D(10,4,6,13) 99.676 -DE/DX = 0.0 ! ! D46 D(10,4,6,15) -161.013 -DE/DX = 0.0 ! ! D47 D(4,6,13,2) 57.0977 -DE/DX = 0.0 ! ! D48 D(4,6,13,11) -57.3791 -DE/DX = 0.0 ! ! D49 D(4,6,13,14) -174.1726 -DE/DX = 0.0 ! ! D50 D(7,6,13,2) 178.2289 -DE/DX = 0.0 ! ! D51 D(7,6,13,11) 63.7521 -DE/DX = 0.0 ! ! D52 D(7,6,13,14) -53.0414 -DE/DX = 0.0 ! ! D53 D(15,6,13,2) -64.5752 -DE/DX = 0.0 ! ! D54 D(15,6,13,11) -179.052 -DE/DX = 0.0 ! ! D55 D(15,6,13,14) 64.1546 -DE/DX = 0.0 ! ! D56 D(4,6,15,16) -156.1448 -DE/DX = 0.0 ! ! D57 D(4,6,15,17) 89.2824 -DE/DX = 0.0 ! ! D58 D(4,6,15,18) -31.5309 -DE/DX = 0.0 ! ! D59 D(7,6,15,16) 47.5877 -DE/DX = 0.0 ! ! D60 D(7,6,15,17) -66.985 -DE/DX = 0.0 ! ! D61 D(7,6,15,18) 172.2016 -DE/DX = 0.0 ! ! D62 D(13,6,15,16) -55.0795 -DE/DX = 0.0 ! ! D63 D(13,6,15,17) -169.6522 -DE/DX = 0.0 ! ! D64 D(13,6,15,18) 69.5344 -DE/DX = 0.0 ! ! D65 D(21,11,13,2) 10.7251 -DE/DX = 0.0 ! ! D66 D(21,11,13,6) 123.7988 -DE/DX = 0.0 ! ! D67 D(21,11,13,14) -141.6182 -DE/DX = 0.0 ! ! D68 D(13,11,21,12) -17.2752 -DE/DX = 0.0 ! ! D69 D(13,11,21,22) 102.1679 -DE/DX = 0.0 ! ! D70 D(13,11,21,23) -136.1438 -DE/DX = 0.0 ! ! D71 D(2,12,21,11) 17.2768 -DE/DX = 0.0 ! ! D72 D(2,12,21,22) -102.1687 -DE/DX = 0.0 ! ! D73 D(2,12,21,23) 136.1384 -DE/DX = 0.0 ! ! D74 D(6,15,18,1) -0.0121 -DE/DX = 0.0 ! ! D75 D(6,15,18,19) -124.1919 -DE/DX = 0.0 ! ! D76 D(6,15,18,20) 120.1536 -DE/DX = 0.0 ! ! D77 D(16,15,18,1) 124.1643 -DE/DX = 0.0 ! ! D78 D(16,15,18,19) -0.0155 -DE/DX = 0.0 ! ! D79 D(16,15,18,20) -115.67 -DE/DX = 0.0 ! ! D80 D(17,15,18,1) -120.1815 -DE/DX = 0.0 ! ! D81 D(17,15,18,19) 115.6387 -DE/DX = 0.0 ! ! D82 D(17,15,18,20) -0.0158 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627418 -0.303549 0.066683 2 6 0 1.197247 0.371735 -1.162035 3 1 0 0.869043 -0.281888 -1.958585 4 6 0 -0.303894 1.767280 1.239790 5 6 0 -0.304433 0.355846 1.238404 6 6 0 -0.626301 2.429234 0.069352 7 1 0 -0.488479 3.508178 0.017901 8 1 0 -0.490434 -1.382495 0.013082 9 1 0 0.162224 -0.184760 2.057985 10 1 0 0.163138 2.305921 2.060451 11 8 0 2.261823 2.206331 -0.383264 12 8 0 2.260988 -0.081757 -0.385601 13 6 0 1.197758 1.755133 -1.160600 14 1 0 0.869999 2.410565 -1.955847 15 6 0 -1.634316 1.843028 -0.897282 16 1 0 -1.462809 2.236782 -1.908151 17 1 0 -2.631455 2.204306 -0.610256 18 6 0 -1.635064 0.285369 -0.898679 19 1 0 -1.464210 -0.106750 -1.910290 20 1 0 -2.632480 -0.075445 -0.612022 21 6 0 3.059679 1.061609 -0.116476 22 1 0 3.948505 1.061882 -0.772199 23 1 0 3.358066 1.060520 0.935597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301121 0.000000 3 H 2.518249 1.081403 0.000000 4 C 2.401912 3.157489 3.975485 0.000000 5 C 1.382769 2.831502 3.464749 1.411435 0.000000 6 C 2.732784 3.012465 3.701184 1.382770 2.401920 7 H 3.814570 3.751159 4.484859 2.134902 3.385365 8 H 1.088927 2.703052 2.635714 3.385365 2.134909 9 H 2.145444 3.427753 4.079444 2.167296 1.087077 10 H 3.377784 3.898061 4.831947 1.087078 2.167298 11 O 3.853526 2.259546 3.257714 3.067569 3.555246 12 O 2.932003 1.392857 2.109939 3.555202 3.067617 13 C 3.012584 1.383398 2.212303 2.831428 3.157499 14 H 3.701256 2.212251 2.692454 3.464670 3.975474 15 C 2.559466 3.201959 3.450861 2.518499 2.922577 16 H 3.324324 3.333315 3.432751 3.387189 3.844550 17 H 3.280815 4.280389 4.500294 3.005196 3.499911 18 C 1.514628 2.845839 2.777721 2.922520 2.518465 19 H 2.155777 2.805741 2.340315 3.844649 3.387233 20 H 2.129072 3.894778 3.757196 3.499593 3.004977 21 C 3.935973 2.244499 3.161840 3.694733 3.694733 22 H 4.848421 2.863162 3.563189 4.756951 4.756941 23 H 4.301136 3.089276 4.046428 3.741924 3.741946 6 7 8 9 10 6 C 0.000000 7 H 1.088927 0.000000 8 H 3.814564 4.890675 0.000000 9 H 3.377780 4.268858 2.458080 0.000000 10 H 2.145436 2.458055 4.268874 2.490683 0.000000 11 O 2.931861 3.069185 4.540009 4.010652 3.222754 12 O 3.853375 4.539825 3.069396 3.222815 4.010630 13 C 2.300954 2.702856 3.751297 3.898051 3.427678 14 H 2.518073 2.635507 4.484948 4.831925 4.079369 15 C 1.514633 2.218834 3.541360 4.009125 3.491891 16 H 2.155760 2.505084 4.211391 4.922889 4.289323 17 H 2.129108 2.585925 4.223466 4.542223 3.866879 18 C 2.559461 3.541366 2.218841 3.491866 4.009066 19 H 3.324498 4.211612 2.505020 4.289356 4.923010 20 H 3.280615 4.223256 2.586020 3.866685 4.541860 21 C 3.935909 4.311981 4.312045 3.831052 3.831093 22 H 4.848372 5.127908 5.127945 4.888761 4.888818 23 H 4.301040 4.650710 4.650839 3.608862 3.608862 11 12 13 14 15 11 O 0.000000 12 O 2.288090 0.000000 13 C 1.392862 2.259479 0.000000 14 H 2.109953 3.257636 1.081404 0.000000 15 C 3.946657 4.374930 2.845647 2.777454 0.000000 16 H 4.024809 4.643323 2.805252 2.339758 1.098323 17 H 4.898540 5.404864 3.894549 3.756772 1.098723 18 C 4.375097 3.946803 3.202139 3.451000 1.557660 19 H 4.643864 4.025220 3.333874 3.433289 2.203805 20 H 5.404908 4.898708 4.280500 4.500385 2.181340 21 C 1.420612 1.420430 2.244530 3.161908 4.822226 22 H 2.075073 2.074869 2.863225 3.563308 5.638592 23 H 2.062530 2.062508 3.089248 4.046424 5.375467 16 17 18 19 20 16 H 0.000000 17 H 1.746803 0.000000 18 C 2.203797 2.181353 0.000000 19 H 2.343534 2.897159 1.098319 0.000000 20 H 2.897322 2.279752 1.098726 1.746808 0.000000 21 C 5.004401 5.825682 4.822344 5.004837 5.825730 22 H 5.652707 6.680361 5.638724 5.653179 6.680459 23 H 5.719382 6.290649 5.375572 5.719784 6.290642 21 22 23 21 C 0.000000 22 H 1.104529 0.000000 23 H 1.093569 1.806982 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 -1.102912 -1.366416 0.286859 2 6 0 0.755781 -0.691613 -0.890025 3 1 0 0.450603 -1.346073 -1.694997 4 6 0 -0.813591 0.705590 1.466802 5 6 0 -0.813635 -0.705846 1.466695 6 6 0 -1.102753 1.366368 0.287052 7 1 0 -0.963869 2.445312 0.238556 8 1 0 -0.964110 -2.445363 0.238170 9 1 0 -0.370330 -1.245545 2.299728 10 1 0 -0.370289 1.245138 2.299934 11 8 0 1.797159 1.144060 -0.082941 12 8 0 1.797129 -1.144029 -0.083201 13 6 0 0.755806 0.691785 -0.889845 14 1 0 0.450612 1.346381 -1.694703 15 6 0 -2.082646 0.778934 -0.707355 16 1 0 -1.882552 1.171830 -1.713291 17 1 0 -3.087670 1.140125 -0.449169 18 6 0 -2.082852 -0.778726 -0.707343 19 1 0 -1.883136 -1.171704 -1.713319 20 1 0 -3.087910 -1.139627 -0.448871 21 6 0 2.587464 -0.000141 0.207508 22 1 0 3.494601 -0.000154 -0.422641 23 1 0 2.855774 -0.000172 1.267651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534302 0.9990742 0.9274473 ********************************************************************** 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07613 1.12043 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31432 1.32933 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56388 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67984 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85800 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18122 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27824 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55040 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80347 2.88869 2.89675 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01187 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996734 0.108673 -0.025378 -0.040455 0.567562 -0.023076 2 C 0.108673 4.925826 0.363415 -0.027140 -0.014274 -0.005100 3 H -0.025378 0.363415 0.566942 0.001155 -0.000242 0.001566 4 C -0.040455 -0.027140 0.001155 4.863734 0.513838 0.567563 5 C 0.567562 -0.014274 -0.000242 0.513838 4.863745 -0.040450 6 C -0.023076 -0.005100 0.001566 0.567563 -0.040450 4.996750 7 H 0.000197 0.000945 -0.000045 -0.038390 0.007059 0.361728 8 H 0.361728 -0.008923 0.000007 0.007059 -0.038392 0.000197 9 H -0.049076 0.000046 -0.000105 -0.050070 0.366954 0.005862 10 H 0.005863 0.000247 0.000012 0.366954 -0.050071 -0.049075 11 O -0.000063 -0.040895 0.002095 0.001624 0.002495 -0.020451 12 O -0.020442 0.232659 -0.034867 0.002495 0.001624 -0.000063 13 C -0.005096 0.511383 -0.045549 -0.014282 -0.027137 0.108685 14 H 0.001566 -0.045554 -0.000242 -0.000241 0.001155 -0.025390 15 C -0.035089 -0.008677 0.000177 -0.024795 -0.030119 0.371239 16 H 0.001628 0.000464 -0.000511 0.003489 0.000899 -0.037715 17 H 0.002206 0.000388 0.000014 -0.005804 0.001826 -0.034285 18 C 0.371241 -0.016327 -0.002063 -0.030115 -0.024797 -0.035093 19 H -0.037702 -0.005285 0.007907 0.000899 0.003490 0.001630 20 H -0.034294 0.002106 -0.000275 0.001828 -0.005808 0.002204 21 C 0.001062 -0.062523 0.005511 0.002094 0.002093 0.001062 22 H -0.000104 0.005053 0.000721 0.000173 0.000173 -0.000104 23 H 0.000223 0.005087 -0.000316 -0.000027 -0.000026 0.000223 7 8 9 10 11 12 1 C 0.000197 0.361728 -0.049076 0.005863 -0.000063 -0.020442 2 C 0.000945 -0.008923 0.000046 0.000247 -0.040895 0.232659 3 H -0.000045 0.000007 -0.000105 0.000012 0.002095 -0.034867 4 C -0.038390 0.007059 -0.050070 0.366954 0.001624 0.002495 5 C 0.007059 -0.038392 0.366954 -0.050071 0.002495 0.001624 6 C 0.361728 0.000197 0.005862 -0.049075 -0.020451 -0.000063 7 H 0.610154 -0.000003 -0.000146 -0.007911 0.000695 -0.000014 8 H -0.000003 0.610157 -0.007911 -0.000146 -0.000014 0.000694 9 H -0.000146 -0.007911 0.612034 -0.007056 -0.000013 0.000455 10 H -0.007911 -0.000146 -0.007056 0.612033 0.000455 -0.000013 11 O 0.000695 -0.000014 -0.000013 0.000455 8.198933 -0.046018 12 O -0.000014 0.000694 0.000455 -0.000013 -0.046018 8.198810 13 C -0.008927 0.000944 0.000247 0.000046 0.232638 -0.040901 14 H 0.000007 -0.000045 0.000012 -0.000105 -0.034865 0.002095 15 C -0.053191 0.005215 -0.000116 0.005622 0.000367 0.000172 16 H -0.001210 -0.000165 0.000016 -0.000185 0.000142 -0.000004 17 H -0.000543 -0.000109 -0.000002 -0.000064 -0.000024 -0.000001 18 C 0.005215 -0.053191 0.005622 -0.000116 0.000172 0.000367 19 H -0.000165 -0.001213 -0.000185 0.000016 -0.000004 0.000142 20 H -0.000109 -0.000541 -0.000064 -0.000002 -0.000001 -0.000024 21 C -0.000074 -0.000074 0.000109 0.000109 0.265638 0.265703 22 H 0.000000 0.000000 0.000002 0.000002 -0.050460 -0.050485 23 H 0.000003 0.000003 0.000088 0.000088 -0.034078 -0.034082 13 14 15 16 17 18 1 C -0.005096 0.001566 -0.035089 0.001628 0.002206 0.371241 2 C 0.511383 -0.045554 -0.008677 0.000464 0.000388 -0.016327 3 H -0.045549 -0.000242 0.000177 -0.000511 0.000014 -0.002063 4 C -0.014282 -0.000241 -0.024795 0.003489 -0.005804 -0.030115 5 C -0.027137 0.001155 -0.030119 0.000899 0.001826 -0.024797 6 C 0.108685 -0.025390 0.371239 -0.037715 -0.034285 -0.035093 7 H -0.008927 0.000007 -0.053191 -0.001210 -0.000543 0.005215 8 H 0.000944 -0.000045 0.005215 -0.000165 -0.000109 -0.053191 9 H 0.000247 0.000012 -0.000116 0.000016 -0.000002 0.005622 10 H 0.000046 -0.000105 0.005622 -0.000185 -0.000064 -0.000116 11 O 0.232638 -0.034865 0.000367 0.000142 -0.000024 0.000172 12 O -0.040901 0.002095 0.000172 -0.000004 -0.000001 0.000367 13 C 4.925840 0.363409 -0.016334 -0.005291 0.002107 -0.008676 14 H 0.363409 0.566961 -0.002068 0.007917 -0.000275 0.000177 15 C -0.016334 -0.002068 5.075092 0.356907 0.368638 0.329148 16 H -0.005291 0.007917 0.356907 0.625259 -0.043451 -0.028745 17 H 0.002107 -0.000275 0.368638 -0.043451 0.601475 -0.035152 18 C -0.008676 0.000177 0.329148 -0.028745 -0.035152 5.075067 19 H 0.000464 -0.000510 -0.028744 -0.011487 0.004710 0.356914 20 H 0.000388 0.000014 -0.035156 0.004712 -0.010679 0.368644 21 C -0.062508 0.005511 0.000003 -0.000011 0.000000 0.000003 22 H 0.005053 0.000721 0.000003 0.000001 0.000000 0.000003 23 H 0.005085 -0.000316 -0.000003 -0.000001 0.000000 -0.000003 19 20 21 22 23 1 C -0.037702 -0.034294 0.001062 -0.000104 0.000223 2 C -0.005285 0.002106 -0.062523 0.005053 0.005087 3 H 0.007907 -0.000275 0.005511 0.000721 -0.000316 4 C 0.000899 0.001828 0.002094 0.000173 -0.000027 5 C 0.003490 -0.005808 0.002093 0.000173 -0.000026 6 C 0.001630 0.002204 0.001062 -0.000104 0.000223 7 H -0.000165 -0.000109 -0.000074 0.000000 0.000003 8 H -0.001213 -0.000541 -0.000074 0.000000 0.000003 9 H -0.000185 -0.000064 0.000109 0.000002 0.000088 10 H 0.000016 -0.000002 0.000109 0.000002 0.000088 11 O -0.000004 -0.000001 0.265638 -0.050460 -0.034078 12 O 0.000142 -0.000024 0.265703 -0.050485 -0.034082 13 C 0.000464 0.000388 -0.062508 0.005053 0.005085 14 H -0.000510 0.000014 0.005511 0.000721 -0.000316 15 C -0.028744 -0.035156 0.000003 0.000003 -0.000003 16 H -0.011487 0.004712 -0.000011 0.000001 -0.000001 17 H 0.004710 -0.010679 0.000000 0.000000 0.000000 18 C 0.356914 0.368644 0.000003 0.000003 -0.000003 19 H 0.625235 -0.043448 -0.000011 0.000001 -0.000001 20 H -0.043448 0.601474 0.000000 0.000000 0.000000 21 C -0.000011 0.000000 4.653406 0.344922 0.370048 22 H 0.000001 0.000000 0.344922 0.685959 -0.067645 23 H -0.000001 0.000000 0.370048 -0.067645 0.603068 Mulliken charges: 1 1 C -0.147906 2 C 0.078406 3 H 0.160070 4 C -0.101586 5 C -0.101598 6 C -0.147907 7 H 0.124726 8 H 0.124722 9 H 0.123299 10 H 0.123299 11 O -0.478367 12 O -0.478303 13 C 0.078412 14 H 0.160065 15 C -0.278290 16 H 0.127341 17 H 0.149023 18 C -0.278297 19 H 0.127349 20 H 0.149029 21 C 0.207922 22 H 0.126012 23 H 0.152579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023184 2 C 0.238476 4 C 0.021713 5 C 0.021700 6 C -0.023181 11 O -0.478367 12 O -0.478303 13 C 0.238477 15 C -0.001926 18 C -0.001919 21 C 0.486514 Electronic spatial extent (au): = 1485.1463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0003 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5573 YY= -66.3030 ZZ= -62.1438 XY= -0.0012 XZ= 2.8241 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3017 ZZ= 1.8576 XY= -0.0012 XZ= 2.8241 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7695 YYY= 0.0001 ZZZ= -0.9039 XYY= -4.0790 XXY= -0.0031 XXZ= 0.4500 XZZ= 11.0206 YZZ= -0.0014 YYZ= -2.8064 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8776 YYYY= -453.5182 ZZZZ= -374.8183 XXXY= -0.0119 XXXZ= 18.8574 YYYX= -0.0009 YYYZ= 0.0008 ZZZX= 10.3964 ZZZY= 0.0042 XXYY= -281.2174 XXZZ= -255.2229 YYZZ= -134.5000 XXYZ= -0.0009 YYXZ= 1.1863 ZZXY= -0.0002 N-N= 6.491484705871D+02 E-N=-2.463404743410D+03 KE= 4.958693086295D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C9H12O2|XZ9215|22-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-0.6274175256 ,-0.3035489214,0.0666828702|C,1.1972466714,0.371735176,-1.1620354062|H ,0.869043474,-0.2818876743,-1.9585852992|C,-0.3038944425,1.7672802326, 1.2397904912|C,-0.3044330732,0.3558457105,1.2384035212|C,-0.6263014903 ,2.4292336441,0.0693522984|H,-0.4884790299,3.5081775484,0.0179013803|H ,-0.4904338046,-1.3824947631,0.0130819993|H,0.1622238369,-0.1847603429 ,2.057984858|H,0.1631379594,2.3059211629,2.0604513683|O,2.2618226682,2 .2063313285,-0.3832643687|O,2.2609881661,-0.081757006,-0.3856010404|C, 1.1977584536,1.7551325453,-1.1605997854|H,0.869998681,2.4105645527,-1. 9558467534|C,-1.634316034,1.8430281045,-0.8972822983|H,-1.4628093859,2 .2367822533,-1.9081509948|H,-2.6314549675,2.2043061258,-0.6102556634|C ,-1.6350641123,0.2853688708,-0.8986788798|H,-1.4642095358,-0.106750033 8,-1.9102900492|H,-2.6324802707,-0.0754445529,-0.6120215403|C,3.059678 7065,1.0616094714,-0.1164759311|H,3.948504699,1.0618822933,-0.77219867 42|H,3.3580659662,1.0605195542,0.9355968975||Version=EM64W-G09RevD.01| State=1-A|HF=-500.4905865|RMSD=9.655e-009|RMSF=1.102e-005|Dipole=-0.06 23468,0.0002951,-0.4249038|Quadrupole=0.4505049,-1.7112187,1.2607137,- 0.003611,2.1261175,-0.0035869|PG=C01 [X(C9H12O2)]||@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 31 minutes 22.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 18:29:18 2018. 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6274175256,-0.3035489214,0.0666828702 C,0,1.1972466714,0.371735176,-1.1620354062 H,0,0.869043474,-0.2818876743,-1.9585852992 C,0,-0.3038944425,1.7672802326,1.2397904912 C,0,-0.3044330732,0.3558457105,1.2384035212 C,0,-0.6263014903,2.4292336441,0.0693522984 H,0,-0.4884790299,3.5081775484,0.0179013803 H,0,-0.4904338046,-1.3824947631,0.0130819993 H,0,0.1622238369,-0.1847603429,2.057984858 H,0,0.1631379594,2.3059211629,2.0604513683 O,0,2.2618226682,2.2063313285,-0.3832643687 O,0,2.2609881661,-0.081757006,-0.3856010404 C,0,1.1977584536,1.7551325453,-1.1605997854 H,0,0.869998681,2.4105645527,-1.9558467534 C,0,-1.634316034,1.8430281045,-0.8972822983 H,0,-1.4628093859,2.2367822533,-1.9081509948 H,0,-2.6314549675,2.2043061258,-0.6102556634 C,0,-1.6350641123,0.2853688708,-0.8986788798 H,0,-1.4642095358,-0.1067500338,-1.9102900492 H,0,-2.6324802707,-0.0754445529,-0.6120215403 C,0,3.0596787065,1.0616094714,-0.1164759311 H,0,3.948504699,1.0618822933,-0.7721986742 H,0,3.3580659662,1.0605195542,0.9355968975 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3011 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0814 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.3834 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4114 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.3828 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0871 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0889 calculate D2E/DX2 analytically ! ! R13 R(6,13) 2.301 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.5146 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3929 calculate D2E/DX2 analytically ! ! R16 R(11,21) 1.4206 calculate D2E/DX2 analytically ! ! R17 R(12,21) 1.4204 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 97.3143 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 99.4818 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 94.192 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 119.0008 calculate D2E/DX2 analytically ! ! A5 A(5,1,18) 120.6678 calculate D2E/DX2 analytically ! ! A6 A(8,1,18) 115.9491 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 88.5837 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 102.262 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 107.0495 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 116.4617 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 127.2503 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 108.9488 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 118.5414 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 119.7621 calculate D2E/DX2 analytically ! ! A15 A(6,4,10) 120.1305 calculate D2E/DX2 analytically ! ! A16 A(1,5,4) 118.541 calculate D2E/DX2 analytically ! ! A17 A(1,5,9) 120.1313 calculate D2E/DX2 analytically ! ! A18 A(4,5,9) 119.7619 calculate D2E/DX2 analytically ! ! A19 A(4,6,7) 119.0 calculate D2E/DX2 analytically ! ! A20 A(4,6,13) 97.318 calculate D2E/DX2 analytically ! ! A21 A(4,6,15) 120.6701 calculate D2E/DX2 analytically ! ! A22 A(7,6,13) 99.4791 calculate D2E/DX2 analytically ! ! A23 A(7,6,15) 115.9482 calculate D2E/DX2 analytically ! ! A24 A(13,6,15) 94.1895 calculate D2E/DX2 analytically ! ! A25 A(13,11,21) 105.8329 calculate D2E/DX2 analytically ! ! A26 A(2,12,21) 105.8408 calculate D2E/DX2 analytically ! ! A27 A(2,13,6) 107.0513 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 108.9533 calculate D2E/DX2 analytically ! ! A29 A(2,13,14) 127.2445 calculate D2E/DX2 analytically ! ! A30 A(6,13,11) 102.2622 calculate D2E/DX2 analytically ! ! A31 A(6,13,14) 88.5822 calculate D2E/DX2 analytically ! ! A32 A(11,13,14) 116.4625 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 110.1639 calculate D2E/DX2 analytically ! ! A34 A(6,15,17) 108.0595 calculate D2E/DX2 analytically ! ! A35 A(6,15,18) 112.8251 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 105.3235 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 110.9624 calculate D2E/DX2 analytically ! ! A38 A(17,15,18) 109.1847 calculate D2E/DX2 analytically ! ! A39 A(1,18,15) 112.8257 calculate D2E/DX2 analytically ! ! A40 A(1,18,19) 110.1657 calculate D2E/DX2 analytically ! ! A41 A(1,18,20) 108.0569 calculate D2E/DX2 analytically ! ! A42 A(15,18,19) 110.9632 calculate D2E/DX2 analytically ! ! A43 A(15,18,20) 109.1835 calculate D2E/DX2 analytically ! ! A44 A(19,18,20) 105.324 calculate D2E/DX2 analytically ! ! A45 A(11,21,12) 107.292 calculate D2E/DX2 analytically ! ! A46 A(11,21,22) 109.8927 calculate D2E/DX2 analytically ! ! A47 A(11,21,23) 109.5555 calculate D2E/DX2 analytically ! ! A48 A(12,21,22) 109.8889 calculate D2E/DX2 analytically ! ! A49 A(12,21,23) 109.5664 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5834 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 174.1698 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,12) 57.3769 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,13) -57.0941 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 53.0381 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,12) -63.7549 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,13) -178.2259 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -64.1598 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,12) 179.0472 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,13) 64.5762 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 66.0242 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,9) -99.6778 calculate D2E/DX2 analytically ! ! D12 D(8,1,5,4) 171.1565 calculate D2E/DX2 analytically ! ! D13 D(8,1,5,9) 5.4545 calculate D2E/DX2 analytically ! ! D14 D(18,1,5,4) -33.287 calculate D2E/DX2 analytically ! ! D15 D(18,1,5,9) 161.011 calculate D2E/DX2 analytically ! ! D16 D(2,1,18,15) -69.5134 calculate D2E/DX2 analytically ! ! D17 D(2,1,18,19) 55.1034 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,20) 169.6762 calculate D2E/DX2 analytically ! ! D19 D(5,1,18,15) 31.5488 calculate D2E/DX2 analytically ! ! D20 D(5,1,18,19) 156.1656 calculate D2E/DX2 analytically ! ! D21 D(5,1,18,20) -89.2616 calculate D2E/DX2 analytically ! ! D22 D(8,1,18,15) -172.1851 calculate D2E/DX2 analytically ! ! D23 D(8,1,18,19) -47.5683 calculate D2E/DX2 analytically ! ! D24 D(8,1,18,20) 67.0045 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,21) -123.7985 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,21) 141.6172 calculate D2E/DX2 analytically ! ! D27 D(13,2,12,21) -10.7286 calculate D2E/DX2 analytically ! ! D28 D(1,2,13,6) -0.0021 calculate D2E/DX2 analytically ! ! D29 D(1,2,13,11) 109.8879 calculate D2E/DX2 analytically ! ! D30 D(1,2,13,14) -101.5783 calculate D2E/DX2 analytically ! ! D31 D(3,2,13,6) 101.5773 calculate D2E/DX2 analytically ! ! D32 D(3,2,13,11) -148.5327 calculate D2E/DX2 analytically ! ! D33 D(3,2,13,14) 0.0011 calculate D2E/DX2 analytically ! ! D34 D(12,2,13,6) -109.889 calculate D2E/DX2 analytically ! ! D35 D(12,2,13,11) 0.001 calculate D2E/DX2 analytically ! ! D36 D(12,2,13,14) 148.5349 calculate D2E/DX2 analytically ! ! D37 D(6,4,5,1) -0.0035 calculate D2E/DX2 analytically ! ! D38 D(6,4,5,9) 165.7526 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,1) -165.7586 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,9) -0.0025 calculate D2E/DX2 analytically ! ! D41 D(5,4,6,7) -171.1562 calculate D2E/DX2 analytically ! ! D42 D(5,4,6,13) -66.0251 calculate D2E/DX2 analytically ! ! D43 D(5,4,6,15) 33.2859 calculate D2E/DX2 analytically ! ! D44 D(10,4,6,7) -5.4551 calculate D2E/DX2 analytically ! ! D45 D(10,4,6,13) 99.676 calculate D2E/DX2 analytically ! ! D46 D(10,4,6,15) -161.013 calculate D2E/DX2 analytically ! ! D47 D(4,6,13,2) 57.0977 calculate D2E/DX2 analytically ! ! D48 D(4,6,13,11) -57.3791 calculate D2E/DX2 analytically ! ! D49 D(4,6,13,14) -174.1726 calculate D2E/DX2 analytically ! ! D50 D(7,6,13,2) 178.2289 calculate D2E/DX2 analytically ! ! D51 D(7,6,13,11) 63.7521 calculate D2E/DX2 analytically ! ! D52 D(7,6,13,14) -53.0414 calculate D2E/DX2 analytically ! ! D53 D(15,6,13,2) -64.5752 calculate D2E/DX2 analytically ! ! D54 D(15,6,13,11) -179.052 calculate D2E/DX2 analytically ! ! D55 D(15,6,13,14) 64.1546 calculate D2E/DX2 analytically ! ! D56 D(4,6,15,16) -156.1448 calculate D2E/DX2 analytically ! ! D57 D(4,6,15,17) 89.2824 calculate D2E/DX2 analytically ! ! D58 D(4,6,15,18) -31.5309 calculate D2E/DX2 analytically ! ! D59 D(7,6,15,16) 47.5877 calculate D2E/DX2 analytically ! ! D60 D(7,6,15,17) -66.985 calculate D2E/DX2 analytically ! ! D61 D(7,6,15,18) 172.2016 calculate D2E/DX2 analytically ! ! D62 D(13,6,15,16) -55.0795 calculate D2E/DX2 analytically ! ! D63 D(13,6,15,17) -169.6522 calculate D2E/DX2 analytically ! ! D64 D(13,6,15,18) 69.5344 calculate D2E/DX2 analytically ! ! D65 D(21,11,13,2) 10.7251 calculate D2E/DX2 analytically ! ! D66 D(21,11,13,6) 123.7988 calculate D2E/DX2 analytically ! ! D67 D(21,11,13,14) -141.6182 calculate D2E/DX2 analytically ! ! D68 D(13,11,21,12) -17.2752 calculate D2E/DX2 analytically ! ! D69 D(13,11,21,22) 102.1679 calculate D2E/DX2 analytically ! ! D70 D(13,11,21,23) -136.1438 calculate D2E/DX2 analytically ! ! D71 D(2,12,21,11) 17.2768 calculate D2E/DX2 analytically ! ! D72 D(2,12,21,22) -102.1687 calculate D2E/DX2 analytically ! ! D73 D(2,12,21,23) 136.1384 calculate D2E/DX2 analytically ! ! D74 D(6,15,18,1) -0.0121 calculate D2E/DX2 analytically ! ! D75 D(6,15,18,19) -124.1919 calculate D2E/DX2 analytically ! ! D76 D(6,15,18,20) 120.1536 calculate D2E/DX2 analytically ! ! D77 D(16,15,18,1) 124.1643 calculate D2E/DX2 analytically ! ! D78 D(16,15,18,19) -0.0155 calculate D2E/DX2 analytically ! ! D79 D(16,15,18,20) -115.67 calculate D2E/DX2 analytically ! ! D80 D(17,15,18,1) -120.1815 calculate D2E/DX2 analytically ! ! D81 D(17,15,18,19) 115.6387 calculate D2E/DX2 analytically ! ! D82 D(17,15,18,20) -0.0158 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 -0.627418 -0.303549 0.066683 2 6 0 1.197247 0.371735 -1.162035 3 1 0 0.869043 -0.281888 -1.958585 4 6 0 -0.303894 1.767280 1.239790 5 6 0 -0.304433 0.355846 1.238404 6 6 0 -0.626301 2.429234 0.069352 7 1 0 -0.488479 3.508178 0.017901 8 1 0 -0.490434 -1.382495 0.013082 9 1 0 0.162224 -0.184760 2.057985 10 1 0 0.163138 2.305921 2.060451 11 8 0 2.261823 2.206331 -0.383264 12 8 0 2.260988 -0.081757 -0.385601 13 6 0 1.197758 1.755133 -1.160600 14 1 0 0.869999 2.410565 -1.955847 15 6 0 -1.634316 1.843028 -0.897282 16 1 0 -1.462809 2.236782 -1.908151 17 1 0 -2.631455 2.204306 -0.610256 18 6 0 -1.635064 0.285369 -0.898679 19 1 0 -1.464210 -0.106750 -1.910290 20 1 0 -2.632480 -0.075445 -0.612022 21 6 0 3.059679 1.061609 -0.116476 22 1 0 3.948505 1.061882 -0.772199 23 1 0 3.358066 1.060520 0.935597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301121 0.000000 3 H 2.518249 1.081403 0.000000 4 C 2.401912 3.157489 3.975485 0.000000 5 C 1.382769 2.831502 3.464749 1.411435 0.000000 6 C 2.732784 3.012465 3.701184 1.382770 2.401920 7 H 3.814570 3.751159 4.484859 2.134902 3.385365 8 H 1.088927 2.703052 2.635714 3.385365 2.134909 9 H 2.145444 3.427753 4.079444 2.167296 1.087077 10 H 3.377784 3.898061 4.831947 1.087078 2.167298 11 O 3.853526 2.259546 3.257714 3.067569 3.555246 12 O 2.932003 1.392857 2.109939 3.555202 3.067617 13 C 3.012584 1.383398 2.212303 2.831428 3.157499 14 H 3.701256 2.212251 2.692454 3.464670 3.975474 15 C 2.559466 3.201959 3.450861 2.518499 2.922577 16 H 3.324324 3.333315 3.432751 3.387189 3.844550 17 H 3.280815 4.280389 4.500294 3.005196 3.499911 18 C 1.514628 2.845839 2.777721 2.922520 2.518465 19 H 2.155777 2.805741 2.340315 3.844649 3.387233 20 H 2.129072 3.894778 3.757196 3.499593 3.004977 21 C 3.935973 2.244499 3.161840 3.694733 3.694733 22 H 4.848421 2.863162 3.563189 4.756951 4.756941 23 H 4.301136 3.089276 4.046428 3.741924 3.741946 6 7 8 9 10 6 C 0.000000 7 H 1.088927 0.000000 8 H 3.814564 4.890675 0.000000 9 H 3.377780 4.268858 2.458080 0.000000 10 H 2.145436 2.458055 4.268874 2.490683 0.000000 11 O 2.931861 3.069185 4.540009 4.010652 3.222754 12 O 3.853375 4.539825 3.069396 3.222815 4.010630 13 C 2.300954 2.702856 3.751297 3.898051 3.427678 14 H 2.518073 2.635507 4.484948 4.831925 4.079369 15 C 1.514633 2.218834 3.541360 4.009125 3.491891 16 H 2.155760 2.505084 4.211391 4.922889 4.289323 17 H 2.129108 2.585925 4.223466 4.542223 3.866879 18 C 2.559461 3.541366 2.218841 3.491866 4.009066 19 H 3.324498 4.211612 2.505020 4.289356 4.923010 20 H 3.280615 4.223256 2.586020 3.866685 4.541860 21 C 3.935909 4.311981 4.312045 3.831052 3.831093 22 H 4.848372 5.127908 5.127945 4.888761 4.888818 23 H 4.301040 4.650710 4.650839 3.608862 3.608862 11 12 13 14 15 11 O 0.000000 12 O 2.288090 0.000000 13 C 1.392862 2.259479 0.000000 14 H 2.109953 3.257636 1.081404 0.000000 15 C 3.946657 4.374930 2.845647 2.777454 0.000000 16 H 4.024809 4.643323 2.805252 2.339758 1.098323 17 H 4.898540 5.404864 3.894549 3.756772 1.098723 18 C 4.375097 3.946803 3.202139 3.451000 1.557660 19 H 4.643864 4.025220 3.333874 3.433289 2.203805 20 H 5.404908 4.898708 4.280500 4.500385 2.181340 21 C 1.420612 1.420430 2.244530 3.161908 4.822226 22 H 2.075073 2.074869 2.863225 3.563308 5.638592 23 H 2.062530 2.062508 3.089248 4.046424 5.375467 16 17 18 19 20 16 H 0.000000 17 H 1.746803 0.000000 18 C 2.203797 2.181353 0.000000 19 H 2.343534 2.897159 1.098319 0.000000 20 H 2.897322 2.279752 1.098726 1.746808 0.000000 21 C 5.004401 5.825682 4.822344 5.004837 5.825730 22 H 5.652707 6.680361 5.638724 5.653179 6.680459 23 H 5.719382 6.290649 5.375572 5.719784 6.290642 21 22 23 21 C 0.000000 22 H 1.104529 0.000000 23 H 1.093569 1.806982 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 -1.102912 -1.366416 0.286859 2 6 0 0.755781 -0.691613 -0.890025 3 1 0 0.450603 -1.346073 -1.694997 4 6 0 -0.813591 0.705590 1.466802 5 6 0 -0.813635 -0.705846 1.466695 6 6 0 -1.102753 1.366368 0.287052 7 1 0 -0.963869 2.445312 0.238556 8 1 0 -0.964110 -2.445363 0.238170 9 1 0 -0.370330 -1.245545 2.299728 10 1 0 -0.370289 1.245138 2.299934 11 8 0 1.797159 1.144060 -0.082941 12 8 0 1.797129 -1.144029 -0.083201 13 6 0 0.755806 0.691785 -0.889845 14 1 0 0.450612 1.346381 -1.694703 15 6 0 -2.082646 0.778934 -0.707355 16 1 0 -1.882552 1.171830 -1.713291 17 1 0 -3.087670 1.140125 -0.449169 18 6 0 -2.082852 -0.778726 -0.707343 19 1 0 -1.883136 -1.171704 -1.713319 20 1 0 -3.087910 -1.139627 -0.448871 21 6 0 2.587464 -0.000141 0.207508 22 1 0 3.494601 -0.000154 -0.422641 23 1 0 2.855774 -0.000172 1.267651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534302 0.9990742 0.9274473 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 649.1484705871 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 2\1133 TS 631Gd.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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586528 A.U. after 2 cycles NFock= 2 Conv=0.71D-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= 1.28D+02 6.57D+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= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.68D-13 9.78D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.19D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07613 1.12043 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31432 1.32933 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56388 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67984 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85800 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18122 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27824 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55040 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80347 2.88869 2.89675 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01187 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996734 0.108673 -0.025378 -0.040455 0.567562 -0.023076 2 C 0.108673 4.925826 0.363415 -0.027140 -0.014274 -0.005100 3 H -0.025378 0.363415 0.566942 0.001155 -0.000242 0.001566 4 C -0.040455 -0.027140 0.001155 4.863734 0.513838 0.567563 5 C 0.567562 -0.014274 -0.000242 0.513838 4.863743 -0.040450 6 C -0.023076 -0.005100 0.001566 0.567563 -0.040450 4.996750 7 H 0.000197 0.000945 -0.000045 -0.038390 0.007059 0.361728 8 H 0.361728 -0.008923 0.000007 0.007059 -0.038392 0.000197 9 H -0.049076 0.000046 -0.000105 -0.050070 0.366954 0.005862 10 H 0.005863 0.000247 0.000012 0.366954 -0.050071 -0.049075 11 O -0.000063 -0.040895 0.002095 0.001624 0.002495 -0.020451 12 O -0.020442 0.232659 -0.034867 0.002495 0.001624 -0.000063 13 C -0.005096 0.511383 -0.045549 -0.014282 -0.027137 0.108685 14 H 0.001566 -0.045554 -0.000242 -0.000241 0.001155 -0.025390 15 C -0.035089 -0.008677 0.000177 -0.024795 -0.030119 0.371239 16 H 0.001628 0.000464 -0.000511 0.003489 0.000899 -0.037715 17 H 0.002206 0.000388 0.000014 -0.005804 0.001826 -0.034285 18 C 0.371241 -0.016327 -0.002063 -0.030115 -0.024797 -0.035093 19 H -0.037702 -0.005285 0.007907 0.000899 0.003490 0.001630 20 H -0.034294 0.002106 -0.000275 0.001828 -0.005808 0.002204 21 C 0.001062 -0.062523 0.005511 0.002094 0.002093 0.001062 22 H -0.000104 0.005053 0.000721 0.000173 0.000173 -0.000104 23 H 0.000223 0.005087 -0.000316 -0.000027 -0.000026 0.000223 7 8 9 10 11 12 1 C 0.000197 0.361728 -0.049076 0.005863 -0.000063 -0.020442 2 C 0.000945 -0.008923 0.000046 0.000247 -0.040895 0.232659 3 H -0.000045 0.000007 -0.000105 0.000012 0.002095 -0.034867 4 C -0.038390 0.007059 -0.050070 0.366954 0.001624 0.002495 5 C 0.007059 -0.038392 0.366954 -0.050071 0.002495 0.001624 6 C 0.361728 0.000197 0.005862 -0.049075 -0.020451 -0.000063 7 H 0.610154 -0.000003 -0.000146 -0.007911 0.000695 -0.000014 8 H -0.000003 0.610157 -0.007911 -0.000146 -0.000014 0.000694 9 H -0.000146 -0.007911 0.612034 -0.007056 -0.000013 0.000455 10 H -0.007911 -0.000146 -0.007056 0.612033 0.000455 -0.000013 11 O 0.000695 -0.000014 -0.000013 0.000455 8.198932 -0.046018 12 O -0.000014 0.000694 0.000455 -0.000013 -0.046018 8.198811 13 C -0.008927 0.000944 0.000247 0.000046 0.232638 -0.040901 14 H 0.000007 -0.000045 0.000012 -0.000105 -0.034865 0.002095 15 C -0.053191 0.005215 -0.000116 0.005622 0.000367 0.000172 16 H -0.001210 -0.000165 0.000016 -0.000185 0.000142 -0.000004 17 H -0.000543 -0.000109 -0.000002 -0.000064 -0.000024 -0.000001 18 C 0.005215 -0.053191 0.005622 -0.000116 0.000172 0.000367 19 H -0.000165 -0.001213 -0.000185 0.000016 -0.000004 0.000142 20 H -0.000109 -0.000541 -0.000064 -0.000002 -0.000001 -0.000024 21 C -0.000074 -0.000074 0.000109 0.000109 0.265638 0.265703 22 H 0.000000 0.000000 0.000002 0.000002 -0.050460 -0.050485 23 H 0.000003 0.000003 0.000088 0.000088 -0.034078 -0.034082 13 14 15 16 17 18 1 C -0.005096 0.001566 -0.035089 0.001628 0.002206 0.371241 2 C 0.511383 -0.045554 -0.008677 0.000464 0.000388 -0.016327 3 H -0.045549 -0.000242 0.000177 -0.000511 0.000014 -0.002063 4 C -0.014282 -0.000241 -0.024795 0.003489 -0.005804 -0.030115 5 C -0.027137 0.001155 -0.030119 0.000899 0.001826 -0.024797 6 C 0.108685 -0.025390 0.371239 -0.037715 -0.034285 -0.035093 7 H -0.008927 0.000007 -0.053191 -0.001210 -0.000543 0.005215 8 H 0.000944 -0.000045 0.005215 -0.000165 -0.000109 -0.053191 9 H 0.000247 0.000012 -0.000116 0.000016 -0.000002 0.005622 10 H 0.000046 -0.000105 0.005622 -0.000185 -0.000064 -0.000116 11 O 0.232638 -0.034865 0.000367 0.000142 -0.000024 0.000172 12 O -0.040901 0.002095 0.000172 -0.000004 -0.000001 0.000367 13 C 4.925841 0.363409 -0.016334 -0.005291 0.002107 -0.008676 14 H 0.363409 0.566961 -0.002068 0.007917 -0.000275 0.000177 15 C -0.016334 -0.002068 5.075092 0.356907 0.368638 0.329148 16 H -0.005291 0.007917 0.356907 0.625259 -0.043451 -0.028745 17 H 0.002107 -0.000275 0.368638 -0.043451 0.601475 -0.035152 18 C -0.008676 0.000177 0.329148 -0.028745 -0.035152 5.075066 19 H 0.000464 -0.000510 -0.028744 -0.011487 0.004710 0.356914 20 H 0.000388 0.000014 -0.035156 0.004712 -0.010679 0.368644 21 C -0.062508 0.005511 0.000003 -0.000011 0.000000 0.000003 22 H 0.005053 0.000721 0.000003 0.000001 0.000000 0.000003 23 H 0.005085 -0.000316 -0.000003 -0.000001 0.000000 -0.000003 19 20 21 22 23 1 C -0.037702 -0.034294 0.001062 -0.000104 0.000223 2 C -0.005285 0.002106 -0.062523 0.005053 0.005087 3 H 0.007907 -0.000275 0.005511 0.000721 -0.000316 4 C 0.000899 0.001828 0.002094 0.000173 -0.000027 5 C 0.003490 -0.005808 0.002093 0.000173 -0.000026 6 C 0.001630 0.002204 0.001062 -0.000104 0.000223 7 H -0.000165 -0.000109 -0.000074 0.000000 0.000003 8 H -0.001213 -0.000541 -0.000074 0.000000 0.000003 9 H -0.000185 -0.000064 0.000109 0.000002 0.000088 10 H 0.000016 -0.000002 0.000109 0.000002 0.000088 11 O -0.000004 -0.000001 0.265638 -0.050460 -0.034078 12 O 0.000142 -0.000024 0.265703 -0.050485 -0.034082 13 C 0.000464 0.000388 -0.062508 0.005053 0.005085 14 H -0.000510 0.000014 0.005511 0.000721 -0.000316 15 C -0.028744 -0.035156 0.000003 0.000003 -0.000003 16 H -0.011487 0.004712 -0.000011 0.000001 -0.000001 17 H 0.004710 -0.010679 0.000000 0.000000 0.000000 18 C 0.356914 0.368644 0.000003 0.000003 -0.000003 19 H 0.625235 -0.043448 -0.000011 0.000001 -0.000001 20 H -0.043448 0.601474 0.000000 0.000000 0.000000 21 C -0.000011 0.000000 4.653406 0.344922 0.370048 22 H 0.000001 0.000000 0.344922 0.685959 -0.067645 23 H -0.000001 0.000000 0.370048 -0.067645 0.603068 Mulliken charges: 1 1 C -0.147906 2 C 0.078406 3 H 0.160070 4 C -0.101586 5 C -0.101597 6 C -0.147908 7 H 0.124726 8 H 0.124722 9 H 0.123298 10 H 0.123299 11 O -0.478367 12 O -0.478303 13 C 0.078411 14 H 0.160066 15 C -0.278291 16 H 0.127341 17 H 0.149023 18 C -0.278297 19 H 0.127349 20 H 0.149029 21 C 0.207923 22 H 0.126012 23 H 0.152579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023185 2 C 0.238476 4 C 0.021713 5 C 0.021701 6 C -0.023181 11 O -0.478367 12 O -0.478303 13 C 0.238477 15 C -0.001927 18 C -0.001919 21 C 0.486514 APT charges: 1 1 C 0.096377 2 C 0.311538 3 H 0.010283 4 C -0.068038 5 C -0.068059 6 C 0.096339 7 H -0.023343 8 H -0.023350 9 H 0.007986 10 H 0.007988 11 O -0.647078 12 O -0.647172 13 C 0.311537 14 H 0.010272 15 C 0.094295 16 H -0.045917 17 H -0.051916 18 C 0.094282 19 H -0.045908 20 H -0.051919 21 C 0.812939 22 H -0.128397 23 H -0.052738 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073027 2 C 0.321821 4 C -0.060050 5 C -0.060073 6 C 0.072996 11 O -0.647078 12 O -0.647172 13 C 0.321808 15 C -0.003538 18 C -0.003545 21 C 0.631804 Electronic spatial extent (au): = 1485.1463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0003 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5573 YY= -66.3030 ZZ= -62.1438 XY= -0.0012 XZ= 2.8240 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3017 ZZ= 1.8576 XY= -0.0012 XZ= 2.8240 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7695 YYY= 0.0001 ZZZ= -0.9039 XYY= -4.0790 XXY= -0.0031 XXZ= 0.4500 XZZ= 11.0206 YZZ= -0.0014 YYZ= -2.8064 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8775 YYYY= -453.5182 ZZZZ= -374.8183 XXXY= -0.0119 XXXZ= 18.8574 YYYX= -0.0009 YYYZ= 0.0008 ZZZX= 10.3964 ZZZY= 0.0042 XXYY= -281.2174 XXZZ= -255.2229 YYZZ= -134.5000 XXYZ= -0.0009 YYXZ= 1.1863 ZZXY= -0.0002 N-N= 6.491484705871D+02 E-N=-2.463404745995D+03 KE= 4.958693090590D+02 Exact polarizability: 113.354 0.000 96.187 -1.770 0.000 95.221 Approx polarizability: 162.473 0.003 176.000 -16.889 0.002 166.127 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 --- -520.9261 -6.4238 -4.7960 -4.5418 0.0008 0.0013 Low frequencies --- 0.0013 65.8825 111.1548 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1835811 6.7627397 5.4513551 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 -- -520.9261 65.8722 111.1540 Red. masses -- 7.0575 3.4205 2.2874 Frc consts -- 1.1284 0.0087 0.0167 IR Inten -- 0.5113 0.3411 1.2865 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 -0.03 0.00 0.01 2 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 0.06 3 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 0.06 4 6 0.01 -0.06 0.03 0.08 -0.09 0.01 -0.07 0.00 0.02 5 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 -0.07 0.00 0.02 6 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 -0.03 0.00 0.01 7 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 -0.03 0.00 0.02 8 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 -0.03 0.00 0.02 9 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 -0.11 0.00 0.04 10 1 -0.20 0.00 0.10 0.16 -0.15 0.02 -0.11 0.00 0.04 11 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 -0.01 0.08 12 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 0.01 0.08 13 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 0.06 14 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 0.06 15 6 0.00 0.00 -0.01 -0.02 0.07 0.11 0.02 0.00 -0.04 16 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 0.06 0.00 -0.03 17 1 0.06 0.02 0.15 0.01 0.01 0.33 0.01 0.00 -0.08 18 6 0.00 0.00 -0.01 0.02 0.07 -0.11 0.02 0.00 -0.04 19 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 0.06 0.00 -0.03 20 1 0.06 -0.02 0.15 -0.01 0.01 -0.33 0.01 0.00 -0.08 21 6 -0.02 0.00 -0.02 0.00 0.11 0.00 0.13 0.00 -0.24 22 1 -0.01 0.00 0.01 0.00 0.03 0.00 -0.13 0.00 -0.62 23 1 -0.03 0.00 -0.01 0.00 0.26 0.00 0.55 0.00 -0.35 4 5 6 A A A Frequencies -- 131.8474 162.6217 167.6572 Red. masses -- 4.4017 2.6034 4.6568 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0846 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 2 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 3 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 4 6 -0.08 0.04 0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 5 6 0.08 0.04 -0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 6 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 7 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 8 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 9 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 10 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 11 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.15 -0.02 0.20 12 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.19 13 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 14 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 15 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.04 16 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.19 0.00 0.01 17 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.15 18 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 19 1 0.22 0.16 -0.11 0.41 0.13 -0.09 -0.18 0.00 0.01 20 1 0.20 -0.18 -0.12 0.10 -0.18 -0.39 -0.05 -0.01 0.14 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5580 264.5674 391.1465 Red. masses -- 4.1728 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0750 0.7800 3.5609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 2 6 -0.08 0.18 -0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 3 1 -0.15 0.25 -0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 4 6 0.05 0.01 -0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 5 6 -0.05 0.01 0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 6 6 0.07 -0.06 -0.07 0.05 0.01 0.09 -0.14 0.01 0.04 7 1 0.01 -0.05 -0.13 0.06 0.01 0.11 -0.25 0.03 0.08 8 1 -0.01 -0.05 0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 9 1 -0.08 0.02 0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 10 1 0.08 0.02 -0.06 0.01 0.01 0.10 0.33 0.02 -0.16 11 8 0.20 0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 12 8 -0.20 0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 13 6 0.08 0.18 0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 14 1 0.15 0.25 0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 15 6 -0.05 -0.12 0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 16 1 -0.28 -0.05 0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 17 1 -0.02 -0.21 0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 18 6 0.05 -0.12 -0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 19 1 0.28 -0.05 -0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 20 1 0.02 -0.21 -0.29 0.18 0.01 -0.28 -0.05 -0.02 -0.30 21 6 0.00 -0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 -0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 -0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5291 549.2865 582.5734 Red. masses -- 3.2827 5.4809 3.8356 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0236 0.0082 1.1335 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 2 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 3 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 4 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 5 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.03 6 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 7 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 8 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 9 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 10 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 -0.01 0.09 11 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 12 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 13 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 14 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 15 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 16 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 17 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 18 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 19 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 20 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 597.3792 700.9923 744.6199 Red. masses -- 5.4915 1.1696 6.5791 Frc consts -- 1.1546 0.3386 2.1493 IR Inten -- 2.4052 19.8463 1.5317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 2 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 3 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 4 6 0.07 -0.03 0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 5 6 0.08 0.03 0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 6 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 7 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 8 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 9 1 0.04 -0.22 0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 10 1 0.04 0.22 0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 11 8 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 0.39 -0.01 12 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 13 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 14 1 0.20 0.01 -0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 15 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 16 1 0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 17 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 18 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 19 1 0.09 -0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 20 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.1964 817.5854 818.3789 Red. masses -- 1.1467 1.6033 1.5532 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4359 0.9383 26.6235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 0.01 0.00 -0.01 2 6 -0.01 -0.02 0.00 0.02 0.04 0.01 0.12 0.07 0.03 3 1 0.38 0.18 -0.34 -0.01 0.02 0.04 -0.40 -0.20 0.48 4 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 0.01 0.00 0.03 5 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 -0.01 0.00 -0.03 6 6 -0.01 0.04 0.01 0.03 0.06 -0.02 -0.01 0.00 0.01 7 1 0.12 0.02 -0.03 -0.49 0.14 0.29 -0.02 0.00 0.02 8 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 0.02 0.00 -0.02 9 1 0.27 0.08 -0.09 0.28 0.01 -0.07 -0.13 -0.05 0.00 10 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 0.13 -0.05 0.00 11 8 0.00 0.01 0.00 -0.03 -0.04 -0.02 0.01 -0.03 0.01 12 8 0.00 -0.01 0.00 0.03 -0.04 0.02 -0.01 -0.03 -0.01 13 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.12 0.07 -0.03 14 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 0.40 -0.20 -0.48 15 6 -0.02 0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 -0.01 16 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 0.06 -0.02 0.00 17 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 -0.07 -0.02 -0.11 18 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 0.01 19 1 0.19 0.10 0.02 0.10 -0.02 0.04 -0.06 -0.02 0.00 20 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 0.07 -0.02 0.11 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 837.6005 849.3895 866.8306 Red. masses -- 1.9909 1.6201 3.8475 Frc consts -- 0.8229 0.6886 1.7033 IR Inten -- 0.6362 1.7941 11.9644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.05 0.06 -0.06 0.01 -0.01 -0.03 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.09 3 1 0.10 0.06 -0.09 -0.17 -0.10 0.15 0.31 0.38 -0.16 4 6 0.02 0.01 0.06 0.04 0.01 0.01 -0.04 0.01 0.03 5 6 0.02 -0.01 0.06 0.04 -0.01 0.01 0.04 0.01 -0.03 6 6 0.01 0.07 0.05 0.06 0.06 0.01 0.01 -0.03 0.00 7 1 0.17 0.06 0.12 0.23 0.04 0.00 0.21 -0.06 -0.11 8 1 0.17 -0.06 0.12 0.23 -0.04 0.00 -0.21 -0.06 0.11 9 1 0.09 0.02 0.05 -0.26 0.01 0.19 -0.14 -0.01 0.05 10 1 0.09 -0.02 0.05 -0.26 -0.01 0.19 0.14 -0.01 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 13 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.09 14 1 0.10 -0.06 -0.09 -0.17 0.10 0.15 -0.31 0.38 0.16 15 6 -0.02 0.12 -0.13 -0.11 0.08 -0.02 -0.01 0.00 0.01 16 1 -0.34 0.41 -0.08 0.18 -0.16 -0.06 0.02 0.00 0.01 17 1 -0.04 -0.18 0.22 -0.09 0.31 -0.29 -0.02 0.01 -0.04 18 6 -0.02 -0.12 -0.13 -0.11 -0.08 -0.02 0.01 0.00 -0.01 19 1 -0.34 -0.41 -0.08 0.18 0.16 -0.06 -0.02 0.00 -0.01 20 1 -0.04 0.18 0.22 -0.09 -0.31 -0.29 0.02 0.01 0.04 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8619 961.4598 961.7353 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6568 0.1785 0.7976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 2 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 3 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 4 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 5 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.12 0.04 -0.03 6 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.01 -0.10 0.00 7 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.04 -0.11 -0.11 8 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.11 9 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 0.54 0.12 -0.32 10 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 -0.53 0.12 0.32 11 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 12 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 13 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 14 1 -0.05 0.03 0.06 0.08 -0.16 -0.12 -0.04 0.01 -0.01 15 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 -0.07 0.04 -0.01 16 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 17 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 18 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 19 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 20 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 972.1223 1008.1361 1016.8939 Red. masses -- 3.5435 1.7772 5.8217 Frc consts -- 1.9730 1.0642 3.5469 IR Inten -- 62.0275 6.3559 2.3018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.06 -0.08 0.02 0.03 -0.02 -0.02 2 6 0.05 0.00 0.08 -0.02 -0.02 0.02 0.21 0.04 0.18 3 1 0.38 -0.25 0.15 0.12 0.01 -0.07 0.23 0.12 0.13 4 6 -0.02 -0.02 -0.02 0.00 0.06 0.10 -0.01 0.04 0.03 5 6 0.02 -0.02 0.02 0.00 0.06 -0.10 -0.01 -0.04 0.03 6 6 0.00 0.04 0.01 0.06 -0.08 -0.02 0.03 0.02 -0.02 7 1 0.07 0.03 0.00 -0.51 0.01 0.25 -0.12 0.05 -0.04 8 1 -0.07 0.03 0.00 0.51 0.01 -0.25 -0.11 -0.05 -0.04 9 1 0.01 -0.02 0.02 -0.33 -0.04 0.01 0.08 -0.05 -0.02 10 1 -0.01 -0.02 -0.02 0.33 -0.04 -0.01 0.08 0.05 -0.02 11 8 -0.06 0.17 0.02 -0.01 0.02 0.00 0.00 -0.18 -0.07 12 8 0.06 0.17 -0.02 0.01 0.02 0.00 0.00 0.18 -0.07 13 6 -0.05 0.00 -0.08 0.02 -0.02 -0.02 0.21 -0.04 0.18 14 1 -0.38 -0.25 -0.15 -0.12 0.01 0.07 0.22 -0.12 0.13 15 6 0.03 -0.02 0.01 -0.06 0.03 -0.06 -0.02 -0.03 -0.01 16 1 -0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 -0.09 -0.05 17 1 0.02 -0.03 0.02 -0.05 0.05 -0.05 0.01 0.04 0.02 18 6 -0.03 -0.02 -0.01 0.06 0.03 0.06 -0.02 0.03 -0.01 19 1 0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 0.09 -0.05 20 1 -0.02 -0.03 -0.02 0.05 0.05 0.05 0.01 -0.04 0.02 21 6 0.00 -0.35 0.00 0.00 -0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.23 0.00 0.00 -0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 -0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9501 1051.8557 1072.3421 Red. masses -- 2.8538 2.0157 1.8904 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6110 5.3943 82.5933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.14 0.04 -0.08 0.04 0.04 0.04 0.01 -0.01 2 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 3 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 -0.28 0.52 -0.16 4 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 -0.01 0.03 0.01 5 6 -0.01 0.12 -0.13 0.04 -0.02 0.05 -0.01 -0.03 0.01 6 6 -0.04 -0.14 0.04 0.08 0.04 -0.04 0.04 -0.01 -0.01 7 1 0.19 -0.16 0.33 -0.12 0.07 0.08 -0.13 0.02 0.06 8 1 0.19 0.16 0.33 0.12 0.07 -0.08 -0.13 -0.02 0.06 9 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 0.03 -0.10 -0.05 10 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 0.03 0.10 -0.05 11 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 12 8 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 13 6 0.02 -0.02 0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 14 1 0.05 -0.10 -0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 15 6 0.03 0.15 0.05 -0.10 -0.01 0.14 -0.01 0.01 -0.01 16 1 0.18 0.30 0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 17 1 0.04 0.18 0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 18 6 0.03 -0.15 0.05 0.10 -0.01 -0.14 -0.01 -0.01 -0.01 19 1 0.18 -0.30 0.14 -0.40 -0.13 -0.19 -0.02 0.05 -0.04 20 1 0.04 -0.18 0.05 0.21 0.05 0.40 0.05 -0.14 0.04 21 6 -0.03 0.00 -0.02 0.00 -0.01 0.00 0.13 0.00 0.01 22 1 -0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 0.11 23 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.2107 1111.3750 1163.9663 Red. masses -- 3.0193 1.7462 1.5058 Frc consts -- 2.0757 1.2708 1.2020 IR Inten -- 1.4148 4.7893 9.4481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 2 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 0.02 -0.03 0.01 3 1 0.60 0.08 -0.08 0.05 -0.08 0.02 0.07 -0.13 0.07 4 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 5 6 0.01 0.00 0.01 0.01 -0.10 0.04 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 7 1 0.01 0.01 0.02 -0.19 0.02 -0.24 -0.01 0.00 -0.05 8 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 -0.01 0.00 -0.05 9 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 0.03 0.02 10 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 -0.03 0.02 11 8 0.12 -0.05 0.09 0.01 0.00 0.00 -0.03 0.02 0.04 12 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 -0.03 -0.02 0.04 13 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 0.02 0.03 0.01 14 1 -0.60 0.07 0.07 0.05 0.08 0.02 0.07 0.13 0.07 15 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 16 1 0.03 -0.03 0.01 0.11 0.18 0.08 0.02 0.04 0.02 17 1 -0.01 0.03 -0.05 0.08 0.24 0.07 -0.01 -0.02 -0.01 18 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 19 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 0.02 -0.04 0.02 20 1 0.01 0.03 0.05 0.08 -0.24 0.07 -0.01 0.02 -0.01 21 6 0.00 0.14 0.00 -0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6609 1191.3295 1198.8529 Red. masses -- 1.1790 1.1627 1.9779 Frc consts -- 0.9798 0.9723 1.6749 IR Inten -- 65.2726 0.0073 235.6637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.02 0.04 0.06 0.01 0.00 0.00 2 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 3 1 0.03 -0.06 0.07 0.03 0.00 -0.01 -0.37 0.35 -0.20 4 6 0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 5 6 0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 6 6 0.00 0.00 -0.02 -0.02 0.04 -0.06 0.01 0.00 0.00 7 1 -0.22 0.02 -0.34 -0.24 0.05 -0.49 -0.13 0.01 -0.19 8 1 -0.22 -0.02 -0.34 0.24 0.05 0.49 -0.13 -0.01 -0.19 9 1 0.06 0.37 0.22 -0.06 -0.36 -0.21 0.03 0.21 0.13 10 1 0.06 -0.37 0.22 0.06 -0.36 0.21 0.03 -0.21 0.13 11 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 0.08 12 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 0.08 13 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 14 1 0.03 0.06 0.07 -0.03 0.00 0.01 -0.37 -0.35 -0.20 15 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 16 1 0.14 0.28 0.14 0.02 0.07 0.03 0.05 0.12 0.05 17 1 -0.03 -0.01 -0.04 0.04 0.09 0.02 0.04 0.10 0.02 18 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 19 1 0.14 -0.28 0.14 -0.02 0.07 -0.03 0.05 -0.12 0.05 20 1 -0.03 0.01 -0.04 -0.04 0.09 -0.02 0.04 -0.10 0.02 21 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 -0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.05 23 1 0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5797 1233.9271 1290.5964 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3222 4.8132 3.6958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 2 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 3 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 7 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 0.01 0.01 9 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 10 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 11 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 12 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 14 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.03 0.06 0.04 15 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 16 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 17 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 18 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 19 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 20 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 21 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0116 1324.0215 1370.2927 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8571 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 2 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 3 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 5 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 6 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 7 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 8 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 9 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 10 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 11 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 14 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 15 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 16 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 17 1 0.02 0.06 0.03 0.13 0.27 0.13 -0.13 -0.29 -0.13 18 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 19 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 20 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1420 1459.6387 1461.2580 Red. masses -- 1.5824 1.3464 2.8437 Frc consts -- 1.8408 1.6901 3.5775 IR Inten -- 2.7883 5.4396 58.7468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.05 2 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 3 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 4 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 5 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 6 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.05 7 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 8 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 9 1 0.06 0.40 0.25 0.00 0.01 0.01 -0.01 0.12 0.08 10 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 11 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 12 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 13 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 14 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 15 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 16 1 0.11 0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 17 1 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 18 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 19 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 20 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 22 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 23 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 46 47 48 A A A Frequencies -- 1483.5669 1518.1601 1539.0063 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6963 IR Inten -- 9.7005 0.8049 9.8823 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 3 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 4 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 5 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 6 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 7 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 8 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 9 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 10 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 14 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 15 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 16 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 17 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 18 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 19 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 20 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9770 1573.4671 1613.1512 Red. masses -- 2.6931 1.2348 3.8026 Frc consts -- 3.9060 1.8012 5.8301 IR Inten -- 18.6416 1.1942 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 2 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 3 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 4 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 5 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 6 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 7 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 8 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 9 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 10 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 11 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 14 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 15 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 16 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 17 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 18 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 19 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 20 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.36 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7076 3016.4987 3032.3263 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6976 36.2147 76.4775 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 1 0.00 0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 16 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.16 0.43 17 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.48 -0.16 -0.14 18 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 19 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.15 0.41 20 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.50 0.17 -0.15 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4170 3058.2826 3111.4851 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2504 IR Inten -- 3.7493 54.7742 40.9679 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 15 6 0.04 0.01 -0.05 -0.04 0.00 0.05 0.00 0.00 0.00 16 1 -0.11 -0.20 0.53 0.10 0.19 -0.49 0.00 0.00 0.00 17 1 -0.37 0.13 0.09 0.42 -0.15 -0.10 0.00 0.00 0.00 18 6 -0.04 0.01 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 19 1 0.11 -0.21 -0.55 0.10 -0.19 -0.49 0.00 0.00 0.00 20 1 0.35 0.13 -0.08 0.42 0.15 -0.10 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3530 3163.3304 3182.8061 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0070 2.4060 29.6837 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 5 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 6 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 7 1 0.09 0.62 -0.03 0.09 0.66 -0.03 -0.04 -0.31 0.02 8 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 9 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 0.26 -0.31 0.49 10 1 -0.13 -0.16 -0.24 -0.08 -0.10 -0.16 -0.26 -0.31 -0.49 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -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 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 17 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 20 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6385 3240.2283 3259.6109 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2845 0.3588 8.2295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 3 1 0.00 0.00 0.00 0.21 0.43 0.51 0.20 0.44 0.51 4 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 14 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.20 -0.44 0.51 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.883131806.413541945.92317 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00002 Z -0.02684 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.7 (Joules/Mol) 121.38782 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.93 189.70 233.98 241.22 (Kelvin) 334.60 380.65 562.77 759.00 790.30 838.19 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.17 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.18 1599.02 1674.69 1708.78 1714.06 1724.88 1744.63 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.09 2102.42 2134.52 2184.29 2214.28 2257.41 2263.87 2320.96 4268.43 4340.06 4362.84 4364.40 4400.18 4476.73 4547.04 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133006D-72 -72.876129 -167.803488 Total V=0 0.126374D+17 16.101659 37.075440 Vib (Bot) 0.279683D-86 -86.553335 -199.296418 Vib (Bot) 1 0.313266D+01 0.495913 1.141882 Vib (Bot) 2 0.184214D+01 0.265323 0.610928 Vib (Bot) 3 0.154550D+01 0.189069 0.435348 Vib (Bot) 4 0.124216D+01 0.094176 0.216848 Vib (Bot) 5 0.120293D+01 0.080239 0.184757 Vib (Bot) 6 0.845970D+00 -0.072645 -0.167272 Vib (Bot) 7 0.732488D+00 -0.135200 -0.311309 Vib (Bot) 8 0.458610D+00 -0.338557 -0.779555 Vib (Bot) 9 0.303863D+00 -0.517322 -1.191177 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252120 Vib (Bot) 11 0.260893D+00 -0.583538 -1.343646 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383771 Vib (V=0) 0.265738D+03 2.424453 5.582510 Vib (V=0) 1 0.367231D+01 0.564939 1.300821 Vib (V=0) 2 0.240879D+01 0.381799 0.879125 Vib (V=0) 3 0.212437D+01 0.327230 0.753475 Vib (V=0) 4 0.183901D+01 0.264584 0.609228 Vib (V=0) 5 0.180270D+01 0.255924 0.589286 Vib (V=0) 6 0.148268D+01 0.171048 0.393853 Vib (V=0) 7 0.138687D+01 0.142036 0.327049 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645099D+06 5.809626 13.377159 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000373 -0.000000443 0.000000685 2 6 0.000002239 0.000006473 0.000003728 3 1 -0.000000499 0.000001526 0.000000555 4 6 -0.000001462 -0.000000398 0.000002334 5 6 0.000000657 0.000000286 -0.000001708 6 6 -0.000003732 0.000001419 -0.000002970 7 1 -0.000000405 0.000000100 -0.000000593 8 1 0.000000054 0.000000154 -0.000000738 9 1 -0.000001642 -0.000000283 0.000000220 10 1 -0.000001139 -0.000000271 -0.000000134 11 8 0.000023037 -0.000042178 -0.000004610 12 8 -0.000018389 -0.000041936 0.000005281 13 6 -0.000002288 0.000008087 -0.000003178 14 1 0.000001355 0.000002149 0.000000879 15 6 0.000001631 0.000000734 -0.000002435 16 1 -0.000000235 0.000000605 -0.000000630 17 1 0.000000159 -0.000000542 -0.000000719 18 6 -0.000000555 -0.000000268 -0.000000087 19 1 0.000002008 0.000000573 -0.000000961 20 1 0.000000579 -0.000000687 -0.000002430 21 6 -0.000000170 0.000059242 0.000004116 22 1 -0.000000827 0.000012273 0.000001493 23 1 -0.000000749 -0.000006614 0.000001902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059242 RMS 0.000011034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037608 RMS 0.000004924 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 --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42544 0.43451 0.44316 Eigenvectors required to have negative eigenvalues: R13 R1 D36 D32 D67 1 -0.56945 -0.56944 -0.17308 0.17307 0.15255 D26 D43 D14 D58 D19 1 -0.15253 0.12040 -0.12040 -0.11464 0.11463 Angle between quadratic step and forces= 73.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009633 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34849 0.00000 0.00000 -0.00017 -0.00017 4.34832 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R6 2.63212 0.00001 0.00000 0.00000 0.00000 2.63212 R7 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R8 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R9 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R10 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R13 4.34817 0.00000 0.00000 0.00015 0.00015 4.34833 R14 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R15 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R16 2.68457 -0.00004 0.00000 -0.00017 -0.00017 2.68440 R17 2.68422 0.00004 0.00000 0.00017 0.00017 2.68440 R18 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 1.69846 0.00000 0.00000 0.00004 0.00004 1.69849 A2 1.73629 0.00000 0.00000 -0.00002 -0.00002 1.73626 A3 1.64396 0.00000 0.00000 -0.00002 -0.00002 1.64394 A4 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A5 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A6 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A7 1.54608 0.00000 0.00000 -0.00003 -0.00003 1.54605 A8 1.78481 0.00000 0.00000 0.00002 0.00002 1.78483 A9 1.86837 0.00000 0.00000 0.00002 0.00002 1.86838 A10 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A11 2.22094 0.00000 0.00000 -0.00005 -0.00005 2.22089 A12 1.90152 0.00000 0.00000 0.00004 0.00004 1.90156 A13 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A14 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A15 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A18 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A19 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A20 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A21 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A22 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A23 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A24 1.64392 0.00000 0.00000 0.00002 0.00002 1.64394 A25 1.84713 0.00001 0.00000 0.00008 0.00008 1.84721 A26 1.84727 -0.00001 0.00000 -0.00006 -0.00006 1.84721 A27 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A28 1.90159 0.00000 0.00000 -0.00004 -0.00004 1.90156 A29 2.22084 0.00000 0.00000 0.00005 0.00005 2.22089 A30 1.78481 0.00000 0.00000 0.00002 0.00002 1.78483 A31 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A32 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A33 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A34 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A35 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A36 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A37 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A38 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A39 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A40 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92274 A41 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A42 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A43 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A44 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A45 1.87260 0.00000 0.00000 0.00001 0.00001 1.87260 A46 1.91799 -0.00001 0.00000 -0.00004 -0.00004 1.91795 A47 1.91210 0.00001 0.00000 0.00010 0.00010 1.91220 A48 1.91792 0.00001 0.00000 0.00003 0.00003 1.91795 A49 1.91229 -0.00001 0.00000 -0.00009 -0.00009 1.91220 A50 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 D1 3.03984 0.00000 0.00000 0.00003 0.00003 3.03987 D2 1.00142 0.00000 0.00000 0.00003 0.00003 1.00145 D3 -0.99648 0.00000 0.00000 -0.00003 -0.00003 -0.99651 D4 0.92569 0.00000 0.00000 0.00003 0.00003 0.92572 D5 -1.11273 0.00000 0.00000 0.00003 0.00003 -1.11270 D6 -3.11063 0.00000 0.00000 -0.00003 -0.00003 -3.11066 D7 -1.11980 0.00000 0.00000 0.00005 0.00005 -1.11975 D8 3.12496 0.00000 0.00000 0.00005 0.00005 3.12502 D9 1.12707 0.00000 0.00000 -0.00001 -0.00001 1.12706 D10 1.15234 0.00000 0.00000 0.00001 0.00001 1.15234 D11 -1.73971 0.00000 0.00000 0.00001 0.00001 -1.73970 D12 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D13 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D14 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D15 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D16 -1.21324 0.00000 0.00000 -0.00019 -0.00019 -1.21342 D17 0.96174 0.00000 0.00000 -0.00021 -0.00021 0.96153 D18 2.96141 0.00000 0.00000 -0.00021 -0.00021 2.96120 D19 0.55063 0.00000 0.00000 -0.00015 -0.00015 0.55048 D20 2.72560 0.00000 0.00000 -0.00018 -0.00018 2.72542 D21 -1.55791 0.00000 0.00000 -0.00018 -0.00018 -1.55809 D22 -3.00520 0.00000 0.00000 -0.00014 -0.00014 -3.00534 D23 -0.83022 0.00000 0.00000 -0.00017 -0.00017 -0.83039 D24 1.16945 0.00000 0.00000 -0.00017 -0.00017 1.16928 D25 -2.16069 0.00000 0.00000 0.00004 0.00004 -2.16065 D26 2.47169 0.00000 0.00000 0.00005 0.00005 2.47174 D27 -0.18725 0.00000 0.00000 0.00008 0.00008 -0.18717 D28 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D29 1.91791 0.00000 0.00000 0.00004 0.00004 1.91794 D30 -1.77288 0.00000 0.00000 0.00003 0.00003 -1.77285 D31 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D32 -2.59239 0.00000 0.00000 -0.00001 -0.00001 -2.59239 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -1.91792 0.00000 0.00000 -0.00002 -0.00002 -1.91794 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 2.59242 0.00000 0.00000 -0.00003 -0.00003 2.59240 D37 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D38 2.89293 0.00000 0.00000 0.00006 0.00006 2.89298 D39 -2.89303 0.00000 0.00000 0.00005 0.00005 -2.89298 D40 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D41 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D42 -1.15235 0.00000 0.00000 0.00001 0.00001 -1.15234 D43 0.58095 0.00000 0.00000 0.00001 0.00001 0.58096 D44 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D45 1.73967 0.00000 0.00000 0.00002 0.00002 1.73970 D46 -2.81021 0.00000 0.00000 0.00002 0.00002 -2.81018 D47 0.99654 0.00000 0.00000 -0.00003 -0.00003 0.99651 D48 -1.00145 0.00000 0.00000 0.00001 0.00001 -1.00145 D49 -3.03989 0.00000 0.00000 0.00002 0.00002 -3.03987 D50 3.11068 0.00000 0.00000 -0.00003 -0.00003 3.11066 D51 1.11268 0.00000 0.00000 0.00001 0.00001 1.11270 D52 -0.92575 0.00000 0.00000 0.00003 0.00003 -0.92572 D53 -1.12705 0.00000 0.00000 -0.00001 -0.00001 -1.12706 D54 -3.12505 0.00000 0.00000 0.00003 0.00003 -3.12502 D55 1.11971 0.00000 0.00000 0.00004 0.00004 1.11975 D56 -2.72524 0.00000 0.00000 -0.00018 -0.00018 -2.72543 D57 1.55827 0.00000 0.00000 -0.00018 -0.00018 1.55809 D58 -0.55032 0.00000 0.00000 -0.00016 -0.00016 -0.55048 D59 0.83056 0.00000 0.00000 -0.00017 -0.00017 0.83039 D60 -1.16911 0.00000 0.00000 -0.00017 -0.00017 -1.16928 D61 3.00549 0.00000 0.00000 -0.00015 -0.00015 3.00534 D62 -0.96132 0.00000 0.00000 -0.00021 -0.00021 -0.96153 D63 -2.96099 0.00000 0.00000 -0.00021 -0.00021 -2.96120 D64 1.21360 0.00000 0.00000 -0.00018 -0.00018 1.21342 D65 0.18719 0.00000 0.00000 -0.00002 -0.00002 0.18717 D66 2.16070 0.00000 0.00000 -0.00004 -0.00004 2.16065 D67 -2.47170 0.00000 0.00000 -0.00004 -0.00004 -2.47174 D68 -0.30151 0.00000 0.00000 0.00007 0.00007 -0.30144 D69 1.78317 0.00001 0.00000 0.00008 0.00008 1.78325 D70 -2.37616 0.00000 0.00000 0.00012 0.00012 -2.37604 D71 0.30154 0.00000 0.00000 -0.00010 -0.00010 0.30144 D72 -1.78318 0.00001 0.00000 -0.00007 -0.00007 -1.78325 D73 2.37606 0.00000 0.00000 -0.00003 -0.00003 2.37604 D74 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D75 -2.16756 0.00000 0.00000 0.00024 0.00024 -2.16732 D76 2.09708 0.00000 0.00000 0.00024 0.00024 2.09732 D77 2.16708 0.00000 0.00000 0.00024 0.00024 2.16732 D78 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D79 -2.01882 0.00000 0.00000 0.00027 0.00027 -2.01855 D80 -2.09756 0.00000 0.00000 0.00025 0.00025 -2.09732 D81 2.01828 0.00000 0.00000 0.00027 0.00027 2.01855 D82 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.060763D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3011 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0814 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3929 -DE/DX = 0.0 ! ! R7 R(2,13) 1.3834 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4114 -DE/DX = 0.0 ! ! R9 R(4,6) 1.3828 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0871 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0871 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0889 -DE/DX = 0.0 ! ! R13 R(6,13) 2.301 -DE/DX = 0.0 ! ! R14 R(6,15) 1.5146 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3929 -DE/DX = 0.0 ! ! R16 R(11,21) 1.4206 -DE/DX = 0.0 ! ! R17 R(12,21) 1.4204 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0983 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,18) 1.5577 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,5) 97.3143 -DE/DX = 0.0 ! ! A2 A(2,1,8) 99.4818 -DE/DX = 0.0 ! ! A3 A(2,1,18) 94.192 -DE/DX = 0.0 ! ! A4 A(5,1,8) 119.0008 -DE/DX = 0.0 ! ! A5 A(5,1,18) 120.6678 -DE/DX = 0.0 ! ! A6 A(8,1,18) 115.9491 -DE/DX = 0.0 ! ! A7 A(1,2,3) 88.5837 -DE/DX = 0.0 ! ! A8 A(1,2,12) 102.262 -DE/DX = 0.0 ! ! A9 A(1,2,13) 107.0495 -DE/DX = 0.0 ! ! A10 A(3,2,12) 116.4617 -DE/DX = 0.0 ! ! A11 A(3,2,13) 127.2503 -DE/DX = 0.0 ! ! A12 A(12,2,13) 108.9488 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.5414 -DE/DX = 0.0 ! ! A14 A(5,4,10) 119.7621 -DE/DX = 0.0 ! ! A15 A(6,4,10) 120.1305 -DE/DX = 0.0 ! ! A16 A(1,5,4) 118.541 -DE/DX = 0.0 ! ! A17 A(1,5,9) 120.1313 -DE/DX = 0.0 ! ! A18 A(4,5,9) 119.7619 -DE/DX = 0.0 ! ! A19 A(4,6,7) 119.0 -DE/DX = 0.0 ! ! A20 A(4,6,13) 97.318 -DE/DX = 0.0 ! ! A21 A(4,6,15) 120.6701 -DE/DX = 0.0 ! ! A22 A(7,6,13) 99.4791 -DE/DX = 0.0 ! ! A23 A(7,6,15) 115.9482 -DE/DX = 0.0 ! ! A24 A(13,6,15) 94.1895 -DE/DX = 0.0 ! ! A25 A(13,11,21) 105.8329 -DE/DX = 0.0 ! ! A26 A(2,12,21) 105.8408 -DE/DX = 0.0 ! ! A27 A(2,13,6) 107.0513 -DE/DX = 0.0 ! ! A28 A(2,13,11) 108.9533 -DE/DX = 0.0 ! ! A29 A(2,13,14) 127.2445 -DE/DX = 0.0 ! ! A30 A(6,13,11) 102.2622 -DE/DX = 0.0 ! ! A31 A(6,13,14) 88.5822 -DE/DX = 0.0 ! ! A32 A(11,13,14) 116.4625 -DE/DX = 0.0 ! ! A33 A(6,15,16) 110.1639 -DE/DX = 0.0 ! ! A34 A(6,15,17) 108.0595 -DE/DX = 0.0 ! ! A35 A(6,15,18) 112.8251 -DE/DX = 0.0 ! ! A36 A(16,15,17) 105.3235 -DE/DX = 0.0 ! ! A37 A(16,15,18) 110.9624 -DE/DX = 0.0 ! ! A38 A(17,15,18) 109.1847 -DE/DX = 0.0 ! ! A39 A(1,18,15) 112.8257 -DE/DX = 0.0 ! ! A40 A(1,18,19) 110.1657 -DE/DX = 0.0 ! ! A41 A(1,18,20) 108.0569 -DE/DX = 0.0 ! ! A42 A(15,18,19) 110.9632 -DE/DX = 0.0 ! ! A43 A(15,18,20) 109.1835 -DE/DX = 0.0 ! ! A44 A(19,18,20) 105.324 -DE/DX = 0.0 ! ! A45 A(11,21,12) 107.292 -DE/DX = 0.0 ! ! A46 A(11,21,22) 109.8927 -DE/DX = 0.0 ! ! A47 A(11,21,23) 109.5555 -DE/DX = 0.0 ! ! A48 A(12,21,22) 109.8889 -DE/DX = 0.0 ! ! A49 A(12,21,23) 109.5664 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5834 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 174.1698 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) 57.3769 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) -57.0941 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 53.0381 -DE/DX = 0.0 ! ! D5 D(8,1,2,12) -63.7549 -DE/DX = 0.0 ! ! D6 D(8,1,2,13) -178.2259 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -64.1598 -DE/DX = 0.0 ! ! D8 D(18,1,2,12) 179.0472 -DE/DX = 0.0 ! ! D9 D(18,1,2,13) 64.5762 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 66.0242 -DE/DX = 0.0 ! ! D11 D(2,1,5,9) -99.6778 -DE/DX = 0.0 ! ! D12 D(8,1,5,4) 171.1565 -DE/DX = 0.0 ! ! D13 D(8,1,5,9) 5.4545 -DE/DX = 0.0 ! ! D14 D(18,1,5,4) -33.287 -DE/DX = 0.0 ! ! D15 D(18,1,5,9) 161.011 -DE/DX = 0.0 ! ! D16 D(2,1,18,15) -69.5134 -DE/DX = 0.0 ! ! D17 D(2,1,18,19) 55.1034 -DE/DX = 0.0 ! ! D18 D(2,1,18,20) 169.6762 -DE/DX = 0.0 ! ! D19 D(5,1,18,15) 31.5488 -DE/DX = 0.0 ! ! D20 D(5,1,18,19) 156.1656 -DE/DX = 0.0 ! ! D21 D(5,1,18,20) -89.2616 -DE/DX = 0.0 ! ! D22 D(8,1,18,15) -172.1851 -DE/DX = 0.0 ! ! D23 D(8,1,18,19) -47.5683 -DE/DX = 0.0 ! ! D24 D(8,1,18,20) 67.0045 -DE/DX = 0.0 ! ! D25 D(1,2,12,21) -123.7985 -DE/DX = 0.0 ! ! D26 D(3,2,12,21) 141.6172 -DE/DX = 0.0 ! ! D27 D(13,2,12,21) -10.7286 -DE/DX = 0.0 ! ! D28 D(1,2,13,6) -0.0021 -DE/DX = 0.0 ! ! D29 D(1,2,13,11) 109.8879 -DE/DX = 0.0 ! ! D30 D(1,2,13,14) -101.5783 -DE/DX = 0.0 ! ! D31 D(3,2,13,6) 101.5773 -DE/DX = 0.0 ! ! D32 D(3,2,13,11) -148.5327 -DE/DX = 0.0 ! ! D33 D(3,2,13,14) 0.0011 -DE/DX = 0.0 ! ! D34 D(12,2,13,6) -109.889 -DE/DX = 0.0 ! ! D35 D(12,2,13,11) 0.001 -DE/DX = 0.0 ! ! D36 D(12,2,13,14) 148.5349 -DE/DX = 0.0 ! ! D37 D(6,4,5,1) -0.0035 -DE/DX = 0.0 ! ! D38 D(6,4,5,9) 165.7526 -DE/DX = 0.0 ! ! D39 D(10,4,5,1) -165.7586 -DE/DX = 0.0 ! ! D40 D(10,4,5,9) -0.0025 -DE/DX = 0.0 ! ! D41 D(5,4,6,7) -171.1562 -DE/DX = 0.0 ! ! D42 D(5,4,6,13) -66.0251 -DE/DX = 0.0 ! ! D43 D(5,4,6,15) 33.2859 -DE/DX = 0.0 ! ! D44 D(10,4,6,7) -5.4551 -DE/DX = 0.0 ! ! D45 D(10,4,6,13) 99.676 -DE/DX = 0.0 ! ! D46 D(10,4,6,15) -161.013 -DE/DX = 0.0 ! ! D47 D(4,6,13,2) 57.0977 -DE/DX = 0.0 ! ! D48 D(4,6,13,11) -57.3791 -DE/DX = 0.0 ! ! D49 D(4,6,13,14) -174.1726 -DE/DX = 0.0 ! ! D50 D(7,6,13,2) 178.2289 -DE/DX = 0.0 ! ! D51 D(7,6,13,11) 63.7521 -DE/DX = 0.0 ! ! D52 D(7,6,13,14) -53.0414 -DE/DX = 0.0 ! ! D53 D(15,6,13,2) -64.5752 -DE/DX = 0.0 ! ! D54 D(15,6,13,11) -179.052 -DE/DX = 0.0 ! ! D55 D(15,6,13,14) 64.1546 -DE/DX = 0.0 ! ! D56 D(4,6,15,16) -156.1448 -DE/DX = 0.0 ! ! D57 D(4,6,15,17) 89.2824 -DE/DX = 0.0 ! ! D58 D(4,6,15,18) -31.5309 -DE/DX = 0.0 ! ! D59 D(7,6,15,16) 47.5877 -DE/DX = 0.0 ! ! D60 D(7,6,15,17) -66.985 -DE/DX = 0.0 ! ! D61 D(7,6,15,18) 172.2016 -DE/DX = 0.0 ! ! D62 D(13,6,15,16) -55.0795 -DE/DX = 0.0 ! ! D63 D(13,6,15,17) -169.6522 -DE/DX = 0.0 ! ! D64 D(13,6,15,18) 69.5344 -DE/DX = 0.0 ! ! D65 D(21,11,13,2) 10.7251 -DE/DX = 0.0 ! ! D66 D(21,11,13,6) 123.7988 -DE/DX = 0.0 ! ! D67 D(21,11,13,14) -141.6182 -DE/DX = 0.0 ! ! D68 D(13,11,21,12) -17.2752 -DE/DX = 0.0 ! ! D69 D(13,11,21,22) 102.1679 -DE/DX = 0.0 ! ! D70 D(13,11,21,23) -136.1438 -DE/DX = 0.0 ! ! D71 D(2,12,21,11) 17.2768 -DE/DX = 0.0 ! ! D72 D(2,12,21,22) -102.1687 -DE/DX = 0.0 ! ! D73 D(2,12,21,23) 136.1384 -DE/DX = 0.0 ! ! D74 D(6,15,18,1) -0.0121 -DE/DX = 0.0 ! ! D75 D(6,15,18,19) -124.1919 -DE/DX = 0.0 ! ! D76 D(6,15,18,20) 120.1536 -DE/DX = 0.0 ! ! D77 D(16,15,18,1) 124.1643 -DE/DX = 0.0 ! ! D78 D(16,15,18,19) -0.0155 -DE/DX = 0.0 ! ! D79 D(16,15,18,20) -115.67 -DE/DX = 0.0 ! ! D80 D(17,15,18,1) -120.1815 -DE/DX = 0.0 ! ! D81 D(17,15,18,19) 115.6387 -DE/DX = 0.0 ! ! 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IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 9 minutes 28.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 18:38:46 2018.