Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6900. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Exo B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity integral=gr id=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 -2.81734 0.35604 0. C -2.81758 1.76237 0.0004 H -2.22256 -0.18876 -0.72623 H -2.22302 2.3078 -0.72554 C -3.74704 2.4136 0.80411 H -3.90685 3.48739 0.71143 C -3.74657 -0.29601 0.80332 H -3.9058 -1.36985 0.71013 C -4.13779 1.82882 2.13741 H -3.41899 2.2004 2.89743 H -5.12915 2.21851 2.44452 C -4.13767 0.28785 2.13691 H -5.12905 -0.10219 2.44356 H -3.419 -0.08411 2.89687 C -5.46912 1.7595 -0.29332 H -5.20915 2.47581 -1.04932 C -5.469 0.35866 -0.29371 H -5.20874 -0.35725 -1.04999 O -6.53825 2.22379 0.50431 O -6.53806 -0.10625 0.50367 C -7.20218 1.05857 1.06181 H -8.24412 1.05858 0.71483 H -7.05928 1.05828 2.15003 Add virtual bond connecting atoms C15 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H13 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0853 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3907 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0853 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.1442 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1445 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(11,23) 2.2712 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(13,23) 2.2713 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4008 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1483 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.9429 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.1542 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.149 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 117.941 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 121.155 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 120.6886 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 120.1829 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 95.6318 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 114.805 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 98.0075 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 97.2481 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 120.6863 calculate D2E/DX2 analytically ! ! A14 A(1,7,12) 120.1851 calculate D2E/DX2 analytically ! ! A15 A(1,7,17) 95.6267 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 114.8021 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.0331 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 97.2349 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 107.9301 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 109.9055 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 112.8069 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7654 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5659 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5898 calculate D2E/DX2 analytically ! ! A25 A(9,11,23) 122.9887 calculate D2E/DX2 analytically ! ! A26 A(7,12,9) 112.8069 calculate D2E/DX2 analytically ! ! A27 A(7,12,13) 109.9043 calculate D2E/DX2 analytically ! ! A28 A(7,12,14) 107.9319 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 110.5898 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.5658 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7648 calculate D2E/DX2 analytically ! ! A32 A(12,13,23) 122.9889 calculate D2E/DX2 analytically ! ! A33 A(5,15,16) 87.844 calculate D2E/DX2 analytically ! ! A34 A(5,15,17) 107.7654 calculate D2E/DX2 analytically ! ! A35 A(5,15,19) 102.6279 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8441 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 111.2051 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 109.2053 calculate D2E/DX2 analytically ! ! A39 A(7,17,15) 107.7708 calculate D2E/DX2 analytically ! ! A40 A(7,17,18) 87.8266 calculate D2E/DX2 analytically ! ! A41 A(7,17,20) 102.6301 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.8482 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 109.2046 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 111.2077 calculate D2E/DX2 analytically ! ! A45 A(15,19,21) 107.4022 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 107.4023 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6726 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2062 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7402 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2058 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7402 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8995 calculate D2E/DX2 analytically ! ! A53 A(11,23,13) 61.4466 calculate D2E/DX2 analytically ! ! A54 A(11,23,21) 103.8321 calculate D2E/DX2 analytically ! ! A55 A(13,23,21) 103.8228 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0024 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 170.1657 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -170.1627 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 169.2655 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,12) -35.3001 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,17) 66.4536 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -0.7958 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,12) 154.6386 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,17) -103.6077 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -169.2518 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,9) 35.3054 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,15) -66.4665 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) 0.8075 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,9) -154.6352 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,15) 103.5929 calculate D2E/DX2 analytically ! ! D17 D(2,5,9,10) 87.5524 calculate D2E/DX2 analytically ! ! D18 D(2,5,9,11) -157.5575 calculate D2E/DX2 analytically ! ! D19 D(2,5,9,12) -33.6393 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -69.2613 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 45.6288 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.547 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -171.5875 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -56.6974 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 67.2208 calculate D2E/DX2 analytically ! ! D26 D(2,5,15,16) -75.2783 calculate D2E/DX2 analytically ! ! D27 D(2,5,15,17) 58.2684 calculate D2E/DX2 analytically ! ! D28 D(2,5,15,19) 173.4678 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) 46.8468 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) -179.6066 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) -64.4071 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 163.2679 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -63.1854 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) 52.014 calculate D2E/DX2 analytically ! ! D35 D(1,7,12,9) 33.6207 calculate D2E/DX2 analytically ! ! D36 D(1,7,12,13) 157.5381 calculate D2E/DX2 analytically ! ! D37 D(1,7,12,14) -87.5721 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.5735 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -45.6561 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 69.2337 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -67.2258 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 56.6916 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 171.5814 calculate D2E/DX2 analytically ! ! D44 D(1,7,17,15) -58.258 calculate D2E/DX2 analytically ! ! D45 D(1,7,17,18) 75.2873 calculate D2E/DX2 analytically ! ! D46 D(1,7,17,20) -173.4599 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) 179.6152 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -46.8395 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) 64.4134 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 63.1945 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -163.2602 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) -52.0074 calculate D2E/DX2 analytically ! ! D53 D(5,9,11,23) 98.6343 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,23) -145.1057 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,23) -26.5648 calculate D2E/DX2 analytically ! ! D56 D(5,9,12,7) 0.0114 calculate D2E/DX2 analytically ! ! D57 D(5,9,12,13) -123.5273 calculate D2E/DX2 analytically ! ! D58 D(5,9,12,14) 120.2711 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,7) -120.2461 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.2153 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0136 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,7) 123.5515 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0129 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.1888 calculate D2E/DX2 analytically ! ! D65 D(9,11,23,13) 29.1359 calculate D2E/DX2 analytically ! ! D66 D(9,11,23,21) -69.2677 calculate D2E/DX2 analytically ! ! D67 D(7,12,13,23) -98.6556 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,23) 26.5427 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,23) 145.0832 calculate D2E/DX2 analytically ! ! D70 D(12,13,23,11) -29.1261 calculate D2E/DX2 analytically ! ! D71 D(12,13,23,21) 69.2929 calculate D2E/DX2 analytically ! ! D72 D(5,15,17,7) -0.0046 calculate D2E/DX2 analytically ! ! D73 D(5,15,17,18) -103.5128 calculate D2E/DX2 analytically ! ! D74 D(5,15,17,20) 110.7756 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,7) 103.5214 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0131 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,20) -145.6985 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,7) -110.7798 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,18) 145.7119 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,20) 0.0004 calculate D2E/DX2 analytically ! ! D81 D(5,15,19,21) -112.081 calculate D2E/DX2 analytically ! ! D82 D(16,15,19,21) 155.3072 calculate D2E/DX2 analytically ! ! D83 D(17,15,19,21) 2.0707 calculate D2E/DX2 analytically ! ! D84 D(7,17,20,21) 112.0873 calculate D2E/DX2 analytically ! ! D85 D(15,17,20,21) -2.0712 calculate D2E/DX2 analytically ! ! D86 D(18,17,20,21) -155.3185 calculate D2E/DX2 analytically ! ! D87 D(15,19,21,20) -3.2762 calculate D2E/DX2 analytically ! ! D88 D(15,19,21,22) -119.4971 calculate D2E/DX2 analytically ! ! D89 D(15,19,21,23) 113.8376 calculate D2E/DX2 analytically ! ! D90 D(17,20,21,19) 3.2764 calculate D2E/DX2 analytically ! ! D91 D(17,20,21,22) 119.4976 calculate D2E/DX2 analytically ! ! D92 D(17,20,21,23) -113.8374 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,11) -26.153 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,13) -89.643 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,11) 89.6338 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,13) 26.1438 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,11) -148.2598 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,13) 148.2502 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817337 0.356037 0.000000 2 6 0 -2.817579 1.762370 0.000399 3 1 0 -2.222557 -0.188760 -0.726234 4 1 0 -2.223023 2.307795 -0.725544 5 6 0 -3.747042 2.413595 0.804108 6 1 0 -3.906849 3.487385 0.711427 7 6 0 -3.746572 -0.296007 0.803320 8 1 0 -3.905795 -1.369848 0.710126 9 6 0 -4.137789 1.828820 2.137406 10 1 0 -3.418988 2.200404 2.897432 11 1 0 -5.129150 2.218510 2.444520 12 6 0 -4.137672 0.287853 2.136912 13 1 0 -5.129047 -0.102187 2.443555 14 1 0 -3.418997 -0.084106 2.896869 15 6 0 -5.469123 1.759496 -0.293324 16 1 0 -5.209146 2.475807 -1.049318 17 6 0 -5.469001 0.358662 -0.293709 18 1 0 -5.208742 -0.357247 -1.049991 19 8 0 -6.538253 2.223793 0.504309 20 8 0 -6.538063 -0.106246 0.503668 21 6 0 -7.202183 1.058568 1.061807 22 1 0 -8.244119 1.058575 0.714834 23 1 0 -7.059277 1.058281 2.150030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406333 0.000000 3 H 1.085349 2.165399 0.000000 4 H 2.165406 1.085347 2.496555 0.000000 5 C 2.396766 1.390663 3.382049 2.161866 0.000000 6 H 3.390945 2.160497 4.291591 2.508304 1.089566 7 C 1.390670 2.396795 2.161865 3.382072 2.709602 8 H 2.160486 3.390976 2.508264 4.291611 3.787938 9 C 2.912248 2.512801 3.992390 3.477388 1.507424 10 H 3.486945 2.991048 4.502278 3.816781 2.129572 11 H 3.845642 3.394871 4.929190 4.301494 2.153888 12 C 2.512832 2.912307 3.477417 3.992455 2.539240 13 H 3.394839 3.845578 4.301481 4.929115 3.305584 14 H 2.991249 3.487222 3.816975 4.502601 3.275023 15 C 3.014582 2.667764 3.810945 3.320333 2.144240 16 H 3.363814 2.707488 4.015472 3.008320 2.361526 17 C 2.667882 3.014454 3.320564 3.810771 2.897084 18 H 2.707411 3.363593 3.008406 4.015250 3.640304 19 O 4.193812 3.782889 5.095084 4.487851 2.813674 20 O 3.783013 4.193687 4.488102 5.094912 3.772222 21 C 4.565946 4.565816 5.435954 5.435736 3.720283 22 H 5.518561 5.518431 6.315990 6.315761 4.697632 23 H 4.807269 4.807146 5.763841 5.763642 3.823517 6 7 8 9 10 6 H 0.000000 7 C 3.787900 0.000000 8 H 4.857233 1.089574 0.000000 9 C 2.199452 2.539237 3.510331 0.000000 10 H 2.583205 3.274856 4.215209 1.110130 0.000000 11 H 2.471371 3.305731 4.169057 1.108591 1.769212 12 C 3.510312 1.507421 2.199422 1.540967 2.180080 13 H 4.168820 2.153874 2.471454 2.192056 2.903830 14 H 4.215413 2.129590 2.583012 2.180076 2.284510 15 C 2.536893 2.897396 3.639189 2.772310 3.818164 16 H 2.412362 3.640651 4.425317 3.423683 4.342505 17 C 3.638616 2.144487 2.537527 3.137485 4.216390 18 H 4.424784 2.361451 2.412684 4.010652 5.032588 19 O 2.926406 3.772570 4.459423 2.930057 3.931590 20 O 4.458771 2.813934 2.927140 3.489254 4.558439 21 C 4.108667 3.720610 4.109387 3.337771 4.357278 22 H 4.971020 4.697941 4.971752 4.413495 5.417508 23 H 4.231776 3.823838 4.232444 3.021421 3.887770 11 12 13 14 15 11 H 0.000000 12 C 2.192051 0.000000 13 H 2.320697 1.108596 0.000000 14 H 2.903667 1.110127 1.769206 0.000000 15 C 2.796796 3.137601 3.327465 4.216541 0.000000 16 H 3.504212 4.010893 4.341962 5.032910 1.073413 17 C 3.327526 2.772250 2.796527 3.818160 1.400834 18 H 4.341943 3.423404 3.503751 4.342292 2.262950 19 O 2.397919 3.489419 3.340168 4.558563 1.412384 20 O 3.340125 2.929962 2.397604 3.931472 2.293212 21 C 2.748604 3.337826 2.748540 4.357253 2.308934 22 H 3.747038 4.413528 3.746935 5.417453 3.034514 23 H 2.271177 3.021507 2.271262 3.887731 2.998378 16 17 18 19 20 16 H 0.000000 17 C 2.262912 0.000000 18 H 2.833054 1.073416 0.000000 19 O 2.060047 2.293217 3.293207 0.000000 20 O 3.293142 1.412389 2.060085 2.330039 0.000000 21 C 3.230729 2.308942 3.230794 1.452362 1.452366 22 H 3.785742 3.034521 3.785852 2.076543 2.076542 23 H 3.958307 2.998384 3.958325 2.082854 2.082857 21 22 23 21 C 0.000000 22 H 1.098190 0.000000 23 H 1.097566 1.861085 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023541 -0.702760 -0.702720 2 6 0 2.023299 0.703573 -0.702321 3 1 0 2.618321 -1.247557 -1.428954 4 1 0 2.617855 1.248998 -1.428264 5 6 0 1.093836 1.354798 0.101388 6 1 0 0.934029 2.428588 0.008707 7 6 0 1.094306 -1.354804 0.100600 8 1 0 0.935083 -2.428645 0.007406 9 6 0 0.703089 0.770023 1.434686 10 1 0 1.421890 1.141607 2.194712 11 1 0 -0.288272 1.159713 1.741800 12 6 0 0.703206 -0.770944 1.434192 13 1 0 -0.288169 -1.160984 1.740835 14 1 0 1.421881 -1.142903 2.194149 15 6 0 -0.628245 0.700699 -0.996044 16 1 0 -0.368268 1.417010 -1.752038 17 6 0 -0.628123 -0.700135 -0.996429 18 1 0 -0.367864 -1.416044 -1.752711 19 8 0 -1.697375 1.164996 -0.198411 20 8 0 -1.697185 -1.165043 -0.199052 21 6 0 -2.361305 -0.000229 0.359087 22 1 0 -3.403241 -0.000222 0.012114 23 1 0 -2.218399 -0.000516 1.447310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000562 1.0978505 1.0232277 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 660.4992298766 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481862992 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.74D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.33D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.73D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 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 -- -19.17043 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73232 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31384 0.32790 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47589 0.49325 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72265 0.74507 0.77137 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88866 0.89391 0.89602 0.91401 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01481 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09771 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18869 1.22330 1.23677 1.28181 1.29238 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42827 1.44452 1.45103 Alpha virt. eigenvalues -- 1.48257 1.50283 1.51876 1.53108 1.62213 Alpha virt. eigenvalues -- 1.64716 1.66556 1.71389 1.73666 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85592 1.86276 1.89940 Alpha virt. eigenvalues -- 1.91563 1.93145 1.96923 1.98783 1.99398 Alpha virt. eigenvalues -- 2.00538 2.02756 2.03242 2.05750 2.10419 Alpha virt. eigenvalues -- 2.12864 2.15879 2.16382 2.21806 2.24012 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30437 2.31430 2.32077 Alpha virt. eigenvalues -- 2.38543 2.40982 2.41151 2.44514 2.45771 Alpha virt. eigenvalues -- 2.48412 2.52545 2.54766 2.59562 2.62919 Alpha virt. eigenvalues -- 2.67331 2.69130 2.69857 2.70416 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83402 2.84920 2.85996 2.94538 Alpha virt. eigenvalues -- 3.11854 3.14236 4.01456 4.14538 4.14964 Alpha virt. eigenvalues -- 4.25175 4.27633 4.37386 4.41240 4.46801 Alpha virt. eigenvalues -- 4.51210 4.67792 4.94104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926688 0.551190 0.368703 -0.050671 -0.044495 0.007153 2 C 0.551190 4.926770 -0.050672 0.368707 0.511317 -0.041428 3 H 0.368703 -0.050672 0.622236 -0.007451 0.006254 -0.000136 4 H -0.050671 0.368707 -0.007451 0.622236 -0.053714 -0.007465 5 C -0.044495 0.511317 0.006254 -0.053714 5.029736 0.363142 6 H 0.007153 -0.041428 -0.000136 -0.007465 0.363142 0.610277 7 C 0.511350 -0.044497 -0.053713 0.006254 -0.023853 0.000206 8 H -0.041429 0.007152 -0.007465 -0.000136 0.000206 -0.000004 9 C -0.030722 -0.021557 -0.000188 0.005456 0.375295 -0.049997 10 H 0.002115 -0.006117 0.000006 -0.000043 -0.038346 -0.000809 11 H 0.000943 0.003920 0.000016 -0.000192 -0.034003 -0.000704 12 C -0.021562 -0.030722 0.005456 -0.000188 -0.035369 0.005445 13 H 0.003918 0.000943 -0.000192 0.000016 0.001752 -0.000175 14 H -0.006112 0.002113 -0.000043 0.000006 0.002049 -0.000125 15 C -0.032995 -0.034476 -0.000001 0.001183 0.159201 -0.014298 16 H 0.002519 -0.006345 0.000003 0.000553 -0.031340 -0.001374 17 C -0.034444 -0.033015 0.001183 -0.000002 -0.011954 0.001872 18 H -0.006345 0.002522 0.000552 0.000003 0.001797 -0.000049 19 O 0.000993 0.001073 0.000002 -0.000032 -0.021091 0.001403 20 O 0.001072 0.000993 -0.000032 0.000002 -0.000632 -0.000023 21 C -0.000148 -0.000148 0.000000 0.000000 0.000315 -0.000094 22 H 0.000013 0.000013 0.000000 0.000000 -0.000132 0.000001 23 H -0.000070 -0.000070 0.000000 0.000000 0.000909 0.000011 7 8 9 10 11 12 1 C 0.511350 -0.041429 -0.030722 0.002115 0.000943 -0.021562 2 C -0.044497 0.007152 -0.021557 -0.006117 0.003920 -0.030722 3 H -0.053713 -0.007465 -0.000188 0.000006 0.000016 0.005456 4 H 0.006254 -0.000136 0.005456 -0.000043 -0.000192 -0.000188 5 C -0.023853 0.000206 0.375295 -0.038346 -0.034003 -0.035369 6 H 0.000206 -0.000004 -0.049997 -0.000809 -0.000704 0.005445 7 C 5.029744 0.363143 -0.035375 0.002047 0.001754 0.375302 8 H 0.363143 0.610283 0.005445 -0.000125 -0.000175 -0.049999 9 C -0.035375 0.005445 5.061506 0.372525 0.352025 0.339173 10 H 0.002047 -0.000125 0.372525 0.604314 -0.040771 -0.032921 11 H 0.001754 -0.000175 0.352025 -0.040771 0.608703 -0.030481 12 C 0.375302 -0.049999 0.339173 -0.032921 -0.030481 5.061512 13 H -0.034010 -0.000702 -0.030478 0.004663 -0.014024 0.352019 14 H -0.038346 -0.000811 -0.032923 -0.013179 0.004662 0.372524 15 C -0.011953 0.001869 -0.009660 0.002675 -0.012445 -0.018635 16 H 0.001797 -0.000049 0.001370 -0.000098 0.000686 0.000292 17 C 0.159166 -0.014279 -0.018644 0.000377 0.001400 -0.009653 18 H -0.031335 -0.001369 0.000292 0.000006 -0.000069 0.001367 19 O -0.000631 -0.000023 -0.007164 0.000097 0.016349 0.001087 20 O -0.021079 0.001400 0.001089 -0.000035 -0.000047 -0.007173 21 C 0.000315 -0.000094 -0.000419 -0.000022 -0.000779 -0.000420 22 H -0.000132 0.000001 0.000098 -0.000002 0.000316 0.000098 23 H 0.000908 0.000011 0.000554 0.000046 -0.001631 0.000556 13 14 15 16 17 18 1 C 0.003918 -0.006112 -0.032995 0.002519 -0.034444 -0.006345 2 C 0.000943 0.002113 -0.034476 -0.006345 -0.033015 0.002522 3 H -0.000192 -0.000043 -0.000001 0.000003 0.001183 0.000552 4 H 0.000016 0.000006 0.001183 0.000553 -0.000002 0.000003 5 C 0.001752 0.002049 0.159201 -0.031340 -0.011954 0.001797 6 H -0.000175 -0.000125 -0.014298 -0.001374 0.001872 -0.000049 7 C -0.034010 -0.038346 -0.011953 0.001797 0.159166 -0.031335 8 H -0.000702 -0.000811 0.001869 -0.000049 -0.014279 -0.001369 9 C -0.030478 -0.032923 -0.009660 0.001370 -0.018644 0.000292 10 H 0.004663 -0.013179 0.002675 -0.000098 0.000377 0.000006 11 H -0.014024 0.004662 -0.012445 0.000686 0.001400 -0.000069 12 C 0.352019 0.372524 -0.018635 0.000292 -0.009653 0.001367 13 H 0.608709 -0.040776 0.001401 -0.000069 -0.012458 0.000687 14 H -0.040776 0.604331 0.000377 0.000006 0.002675 -0.000098 15 C 0.001401 0.000377 4.956507 0.382447 0.452940 -0.039914 16 H -0.000069 0.000006 0.382447 0.551292 -0.039914 -0.001044 17 C -0.012458 0.002675 0.452940 -0.039914 4.956484 0.382444 18 H 0.000687 -0.000098 -0.039914 -0.001044 0.382444 0.551269 19 O -0.000047 -0.000035 0.209156 -0.037960 -0.032242 0.002415 20 O 0.016361 0.000097 -0.032246 0.002415 0.209171 -0.037953 21 C -0.000780 -0.000022 -0.052127 0.005572 -0.052124 0.005572 22 H 0.000316 -0.000002 0.003053 0.000111 0.003053 0.000111 23 H -0.001633 0.000046 0.005197 -0.000368 0.005197 -0.000368 19 20 21 22 23 1 C 0.000993 0.001072 -0.000148 0.000013 -0.000070 2 C 0.001073 0.000993 -0.000148 0.000013 -0.000070 3 H 0.000002 -0.000032 0.000000 0.000000 0.000000 4 H -0.000032 0.000002 0.000000 0.000000 0.000000 5 C -0.021091 -0.000632 0.000315 -0.000132 0.000909 6 H 0.001403 -0.000023 -0.000094 0.000001 0.000011 7 C -0.000631 -0.021079 0.000315 -0.000132 0.000908 8 H -0.000023 0.001400 -0.000094 0.000001 0.000011 9 C -0.007164 0.001089 -0.000419 0.000098 0.000554 10 H 0.000097 -0.000035 -0.000022 -0.000002 0.000046 11 H 0.016349 -0.000047 -0.000779 0.000316 -0.001631 12 C 0.001087 -0.007173 -0.000420 0.000098 0.000556 13 H -0.000047 0.016361 -0.000780 0.000316 -0.001633 14 H -0.000035 0.000097 -0.000022 -0.000002 0.000046 15 C 0.209156 -0.032246 -0.052127 0.003053 0.005197 16 H -0.037960 0.002415 0.005572 0.000111 -0.000368 17 C -0.032242 0.209171 -0.052124 0.003053 0.005197 18 H 0.002415 -0.037953 0.005572 0.000111 -0.000368 19 O 8.238526 -0.040238 0.246439 -0.037524 -0.047737 20 O -0.040238 8.238489 0.246438 -0.037524 -0.047734 21 C 0.246439 0.246438 4.680539 0.364828 0.357228 22 H -0.037524 -0.037524 0.364828 0.610376 -0.062047 23 H -0.047737 -0.047734 0.357228 -0.062047 0.641502 Mulliken charges: 1 1 C -0.107665 2 C -0.107668 3 H 0.115481 4 H 0.115478 5 C -0.157045 6 H 0.127172 7 C -0.157062 8 H 0.127151 9 C -0.277700 10 H 0.143596 11 H 0.144547 12 C -0.277706 13 H 0.144558 14 H 0.143585 15 C 0.082743 16 H 0.169497 17 C 0.082766 18 H 0.169505 19 O -0.492819 20 O -0.492811 21 C 0.199929 22 H 0.154977 23 H 0.149491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007816 2 C 0.007810 5 C -0.029873 7 C -0.029912 9 C 0.010443 12 C 0.010437 15 C 0.252240 17 C 0.252272 19 O -0.492819 20 O -0.492811 21 C 0.504397 APT charges: 1 1 C -0.484332 2 C -0.484370 3 H 0.584577 4 H 0.584552 5 C -0.592817 6 H 0.460111 7 C -0.592928 8 H 0.460243 9 C -0.861244 10 H 0.546147 11 H 0.334957 12 C -0.861221 13 H 0.334923 14 H 0.546149 15 C -0.365177 16 H 0.518008 17 C -0.365235 18 H 0.517965 19 O -0.345499 20 O -0.345486 21 C -0.539854 22 H 0.630585 23 H 0.319947 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100245 2 C 0.100181 5 C -0.132706 7 C -0.132686 9 C 0.019860 12 C 0.019851 15 C 0.152831 17 C 0.152731 19 O -0.345499 20 O -0.345486 21 C 0.410678 Electronic spatial extent (au): = 1390.8077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= 0.0001 Z= -0.2099 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8585 YY= -66.1589 ZZ= -61.7279 XY= 0.0001 XZ= -2.6006 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2767 YY= -1.5771 ZZ= 2.8538 XY= 0.0001 XZ= -2.6006 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8769 YYY= 0.0043 ZZZ= -2.9512 XYY= 5.2681 XXY= -0.0050 XXZ= 1.4963 XZZ= -3.9434 YZZ= -0.0011 YYZ= -5.0908 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5590 YYYY= -454.7140 ZZZZ= -407.1478 XXXY= 0.0090 XXXZ= -19.5267 YYYX= -0.0059 YYYZ= -0.0045 ZZZX= 0.3733 ZZZY= 0.0070 XXYY= -253.5416 XXZZ= -216.4243 YYZZ= -137.9496 XXYZ= -0.0072 YYXZ= -3.5035 ZZXY= -0.0026 N-N= 6.604992298766D+02 E-N=-2.486052589205D+03 KE= 4.958096893048D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.517 0.000 175.136 -1.187 0.008 128.424 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 0.018765888 0.018697702 0.000425939 2 6 0.018782225 -0.018694642 0.000408069 3 1 -0.000351928 -0.000820205 -0.002242116 4 1 -0.000351728 0.000821061 -0.002242872 5 6 -0.019839395 -0.001092376 -0.007044507 6 1 0.004485472 0.000270764 0.000214376 7 6 -0.019814938 0.001104252 -0.007027251 8 1 0.004466648 -0.000260098 0.000200289 9 6 -0.000893666 0.008979115 0.012547118 10 1 -0.004650452 -0.001710562 -0.004546892 11 1 0.008481634 -0.000238643 -0.003089125 12 6 -0.000894542 -0.008987914 0.012543641 13 1 0.008484413 0.000242307 -0.003087584 14 1 -0.004647446 0.001712888 -0.004544630 15 6 -0.001329781 0.021251905 0.022396111 16 1 -0.003582955 -0.005353560 -0.009571871 17 6 -0.001346819 -0.021289250 0.022369267 18 1 -0.003595679 0.005363649 -0.009568974 19 8 -0.007546652 -0.017449123 -0.001531498 20 8 -0.007540089 0.017448533 -0.001526179 21 6 0.021048208 0.000007132 -0.021551163 22 1 -0.000675398 -0.000002538 0.008315459 23 1 -0.007453020 -0.000000397 -0.001845606 ------------------------------------------------------------------- Cartesian Forces: Max 0.022396111 RMS 0.010083371 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015343068 RMS 0.003646439 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02367 0.02511 Eigenvalues --- 0.02913 0.03109 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04292 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05787 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15494 0.16233 Eigenvalues --- 0.16925 0.18887 0.23095 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28274 0.29851 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33974 0.35165 Eigenvalues --- 0.35185 0.36042 0.36146 0.38805 0.38928 Eigenvalues --- 0.40716 0.40998 0.43347 Eigenvectors required to have negative eigenvalues: R8 R11 D79 D77 D86 1 -0.55207 -0.55206 -0.18643 0.18641 0.13881 D82 R20 D73 D75 D15 1 -0.13881 0.13838 -0.11765 0.11765 0.11478 RFO step: Lambda0=4.443632797D-03 Lambda=-1.42284273D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190742 RMS(Int)= 0.00050417 Iteration 2 RMS(Cart)= 0.00052622 RMS(Int)= 0.00021445 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65758 -0.01366 0.00000 -0.00168 -0.00220 2.65539 R2 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R3 2.62798 0.01534 0.00000 -0.00358 -0.00383 2.62415 R4 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R5 2.62797 0.01534 0.00000 -0.00357 -0.00382 2.62416 R6 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R7 2.84862 0.00305 0.00000 0.00835 0.00847 2.85709 R8 4.05203 0.00078 0.00000 0.17512 0.17529 4.22732 R9 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R10 2.84861 0.00305 0.00000 0.00834 0.00847 2.85708 R11 4.05249 0.00078 0.00000 0.17515 0.17532 4.22781 R12 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R13 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07892 R14 2.91201 0.00339 0.00000 0.02076 0.02069 2.93269 R15 4.29190 0.00203 0.00000 0.05761 0.05768 4.34958 R16 2.09494 -0.00749 0.00000 -0.01617 -0.01602 2.07892 R17 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R18 4.29206 0.00202 0.00000 0.05759 0.05765 4.34972 R19 2.02846 0.00230 0.00000 0.00380 0.00380 2.03226 R20 2.64719 0.00409 0.00000 -0.01752 -0.01697 2.63022 R21 2.66902 -0.00856 0.00000 -0.02609 -0.02629 2.64273 R22 2.02846 0.00229 0.00000 0.00379 0.00379 2.03225 R23 2.66903 -0.00857 0.00000 -0.02612 -0.02632 2.64271 R24 2.74457 -0.01321 0.00000 -0.03745 -0.03750 2.70706 R25 2.74457 -0.01321 0.00000 -0.03745 -0.03750 2.70708 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07410 -0.00233 0.00000 -0.00115 -0.00142 2.07268 A1 2.09698 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A2 2.05849 -0.00022 0.00000 0.00589 0.00566 2.06415 A3 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A4 2.09700 -0.00005 0.00000 -0.00222 -0.00237 2.09463 A5 2.05846 -0.00022 0.00000 0.00588 0.00565 2.06411 A6 2.11455 -0.00009 0.00000 -0.00848 -0.00856 2.10599 A7 2.10641 -0.00134 0.00000 -0.01238 -0.01280 2.09361 A8 2.09759 -0.00051 0.00000 0.00065 0.00115 2.09873 A9 1.66909 0.00668 0.00000 0.03126 0.03104 1.70013 A10 2.00372 0.00024 0.00000 0.01003 0.00998 2.01371 A11 1.71055 0.00005 0.00000 0.00511 0.00561 1.71617 A12 1.69730 -0.00309 0.00000 -0.03400 -0.03406 1.66324 A13 2.10637 -0.00134 0.00000 -0.01238 -0.01279 2.09358 A14 2.09763 -0.00051 0.00000 0.00065 0.00116 2.09878 A15 1.66900 0.00669 0.00000 0.03127 0.03104 1.70004 A16 2.00368 0.00024 0.00000 0.01006 0.01001 2.01368 A17 1.71100 0.00004 0.00000 0.00498 0.00549 1.71649 A18 1.69707 -0.00309 0.00000 -0.03397 -0.03404 1.66303 A19 1.88374 0.00038 0.00000 -0.00509 -0.00513 1.87860 A20 1.91821 -0.00015 0.00000 0.00340 0.00379 1.92200 A21 1.96885 -0.00115 0.00000 -0.00093 -0.00130 1.96756 A22 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84413 A23 1.91229 0.00039 0.00000 -0.00332 -0.00304 1.90925 A24 1.93016 0.00093 0.00000 0.00724 0.00705 1.93721 A25 2.14656 -0.00067 0.00000 0.00472 0.00486 2.15142 A26 1.96885 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A27 1.91819 -0.00015 0.00000 0.00340 0.00378 1.92198 A28 1.88377 0.00038 0.00000 -0.00509 -0.00513 1.87864 A29 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A30 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90925 A31 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A32 2.14656 -0.00067 0.00000 0.00472 0.00486 2.15142 A33 1.53317 0.00302 0.00000 0.00489 0.00423 1.53739 A34 1.88086 -0.00062 0.00000 -0.00865 -0.00860 1.87227 A35 1.79119 0.00538 0.00000 0.01994 0.01978 1.81098 A36 2.30111 -0.00511 0.00000 -0.03757 -0.03736 2.26375 A37 1.94089 0.00391 0.00000 0.03389 0.03380 1.97469 A38 1.90599 -0.00243 0.00000 -0.00156 -0.00171 1.90428 A39 1.88095 -0.00064 0.00000 -0.00873 -0.00867 1.87228 A40 1.53286 0.00304 0.00000 0.00497 0.00430 1.53716 A41 1.79123 0.00539 0.00000 0.01993 0.01977 1.81100 A42 2.30118 -0.00511 0.00000 -0.03758 -0.03737 2.26382 A43 1.90598 -0.00242 0.00000 -0.00154 -0.00169 1.90429 A44 1.94094 0.00391 0.00000 0.03389 0.03379 1.97473 A45 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A46 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A47 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A48 1.88855 0.00115 0.00000 0.01767 0.01731 1.90587 A49 1.89787 -0.00031 0.00000 0.00781 0.00757 1.90545 A50 1.88855 0.00114 0.00000 0.01767 0.01731 1.90586 A51 1.89787 -0.00030 0.00000 0.00782 0.00758 1.90545 A52 2.02283 -0.00536 0.00000 -0.05672 -0.05652 1.96631 A53 1.07244 -0.00008 0.00000 -0.00571 -0.00590 1.06655 A54 1.81221 -0.00011 0.00000 -0.00101 -0.00103 1.81118 A55 1.81205 -0.00011 0.00000 -0.00101 -0.00102 1.81103 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 2.96995 -0.00233 0.00000 -0.03187 -0.03214 2.93781 D3 -2.96990 0.00233 0.00000 0.03186 0.03213 -2.93777 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 2.95424 0.00061 0.00000 0.01158 0.01129 2.96553 D6 -0.61610 -0.00369 0.00000 0.00952 0.00934 -0.60677 D7 1.15983 -0.00333 0.00000 -0.01114 -0.01144 1.14839 D8 -0.01389 0.00297 0.00000 0.04312 0.04299 0.02910 D9 2.69895 -0.00134 0.00000 0.04105 0.04103 2.73998 D10 -1.80830 -0.00098 0.00000 0.02040 0.02025 -1.78804 D11 -2.95400 -0.00062 0.00000 -0.01169 -0.01140 -2.96540 D12 0.61620 0.00369 0.00000 -0.00951 -0.00933 0.60687 D13 -1.16006 0.00334 0.00000 0.01118 0.01149 -1.14857 D14 0.01409 -0.00298 0.00000 -0.04323 -0.04310 -0.02901 D15 -2.69889 0.00134 0.00000 -0.04105 -0.04103 -2.73993 D16 1.80804 0.00098 0.00000 -0.02036 -0.02022 1.78782 D17 1.52808 -0.00320 0.00000 0.00302 0.00298 1.53106 D18 -2.74990 -0.00349 0.00000 -0.00002 -0.00003 -2.74993 D19 -0.58712 -0.00322 0.00000 0.01128 0.01109 -0.57602 D20 -1.20884 0.00123 0.00000 0.01020 0.01020 -1.19864 D21 0.79637 0.00094 0.00000 0.00716 0.00719 0.80356 D22 2.95915 0.00121 0.00000 0.01846 0.01831 2.97746 D23 -2.99477 0.00267 0.00000 0.01915 0.01887 -2.97589 D24 -0.98956 0.00238 0.00000 0.01612 0.01586 -0.97369 D25 1.17322 0.00265 0.00000 0.02741 0.02699 1.20021 D26 -1.31385 0.00196 0.00000 0.02336 0.02342 -1.29044 D27 1.01697 -0.00249 0.00000 -0.01742 -0.01717 0.99981 D28 3.02758 -0.00299 0.00000 -0.01345 -0.01351 3.01408 D29 0.81763 0.00211 0.00000 0.01877 0.01890 0.83653 D30 -3.13473 -0.00234 0.00000 -0.02200 -0.02169 3.12677 D31 -1.12412 -0.00284 0.00000 -0.01803 -0.01803 -1.14214 D32 2.84956 0.00168 0.00000 0.02272 0.02293 2.87249 D33 -1.10279 -0.00276 0.00000 -0.01805 -0.01766 -1.12045 D34 0.90782 -0.00326 0.00000 -0.01409 -0.01400 0.89382 D35 0.58679 0.00322 0.00000 -0.01127 -0.01109 0.57571 D36 2.74956 0.00349 0.00000 0.00003 0.00004 2.74960 D37 -1.52842 0.00320 0.00000 -0.00301 -0.00297 -1.53140 D38 -2.95962 -0.00120 0.00000 -0.01835 -0.01820 -2.97781 D39 -0.79685 -0.00093 0.00000 -0.00705 -0.00708 -0.80392 D40 1.20836 -0.00122 0.00000 -0.01009 -0.01009 1.19827 D41 -1.17331 -0.00265 0.00000 -0.02743 -0.02700 -1.20031 D42 0.98945 -0.00239 0.00000 -0.01613 -0.01588 0.97358 D43 2.99466 -0.00267 0.00000 -0.01917 -0.01889 2.97577 D44 -1.01679 0.00249 0.00000 0.01741 0.01715 -0.99964 D45 1.31401 -0.00196 0.00000 -0.02336 -0.02343 1.29059 D46 -3.02745 0.00299 0.00000 0.01345 0.01350 -3.01394 D47 3.13488 0.00234 0.00000 0.02199 0.02168 -3.12663 D48 -0.81750 -0.00211 0.00000 -0.01878 -0.01890 -0.83640 D49 1.12423 0.00284 0.00000 0.01803 0.01803 1.14226 D50 1.10295 0.00276 0.00000 0.01805 0.01766 1.12061 D51 -2.84943 -0.00168 0.00000 -0.02271 -0.02292 -2.87235 D52 -0.90770 0.00326 0.00000 0.01410 0.01401 -0.89369 D53 1.72149 -0.00041 0.00000 0.02542 0.02544 1.74693 D54 -2.53257 -0.00023 0.00000 0.02020 0.02029 -2.51228 D55 -0.46364 0.00052 0.00000 0.01906 0.01931 -0.44433 D56 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00019 D57 -2.15596 0.00034 0.00000 -0.00921 -0.00937 -2.16532 D58 2.09913 -0.00001 0.00000 -0.00938 -0.00943 2.08969 D59 -2.09869 0.00001 0.00000 0.00937 0.00942 -2.08927 D60 2.02834 0.00035 0.00000 0.00016 0.00006 2.02840 D61 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00023 D62 2.15638 -0.00034 0.00000 0.00921 0.00936 2.16574 D63 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D64 -2.02788 -0.00034 0.00000 -0.00017 -0.00007 -2.02794 D65 0.50852 -0.00079 0.00000 -0.02371 -0.02385 0.48467 D66 -1.20895 -0.00071 0.00000 -0.02211 -0.02221 -1.23116 D67 -1.72187 0.00041 0.00000 -0.02540 -0.02542 -1.74728 D68 0.46326 -0.00052 0.00000 -0.01905 -0.01930 0.44395 D69 2.53218 0.00023 0.00000 -0.02018 -0.02027 2.51191 D70 -0.50835 0.00079 0.00000 0.02371 0.02384 -0.48450 D71 1.20939 0.00071 0.00000 0.02210 0.02220 1.23159 D72 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D73 -1.80664 -0.00098 0.00000 0.02200 0.02168 -1.78495 D74 1.93340 0.00478 0.00000 0.01809 0.01784 1.95124 D75 1.80679 0.00098 0.00000 -0.02201 -0.02170 1.78509 D76 0.00023 0.00000 0.00000 -0.00002 -0.00002 0.00021 D77 -2.54292 0.00576 0.00000 -0.00393 -0.00387 -2.54678 D78 -1.93347 -0.00479 0.00000 -0.01811 -0.01786 -1.95133 D79 2.54315 -0.00577 0.00000 0.00387 0.00381 2.54697 D80 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D81 -1.95618 -0.00009 0.00000 0.01346 0.01343 -1.94275 D82 2.71062 -0.00651 0.00000 -0.00806 -0.00831 2.70231 D83 0.03614 0.00082 0.00000 0.01265 0.01257 0.04871 D84 1.95629 0.00008 0.00000 -0.01350 -0.01347 1.94282 D85 -0.03615 -0.00082 0.00000 -0.01261 -0.01252 -0.04867 D86 -2.71082 0.00651 0.00000 0.00810 0.00835 -2.70247 D87 -0.05718 -0.00152 0.00000 -0.02045 -0.02048 -0.07766 D88 -2.08562 -0.00575 0.00000 -0.05529 -0.05561 -2.14123 D89 1.98684 0.00038 0.00000 -0.00156 -0.00165 1.98519 D90 0.05718 0.00152 0.00000 0.02043 0.02046 0.07765 D91 2.08563 0.00575 0.00000 0.05527 0.05559 2.14122 D92 -1.98684 -0.00038 0.00000 0.00154 0.00163 -1.98520 D93 -0.45646 -0.00257 0.00000 -0.01371 -0.01386 -0.47031 D94 -1.56457 -0.00246 0.00000 -0.00745 -0.00740 -1.57197 D95 1.56441 0.00246 0.00000 0.00748 0.00743 1.57183 D96 0.45630 0.00258 0.00000 0.01373 0.01388 0.47017 D97 -2.58762 -0.00006 0.00000 -0.00312 -0.00322 -2.59084 D98 2.58745 0.00006 0.00000 0.00314 0.00324 2.59069 Item Value Threshold Converged? Maximum Force 0.015343 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121876 0.001800 NO RMS Displacement 0.031910 0.001200 NO Predicted change in Energy=-4.916285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768288 0.356621 0.024635 2 6 0 -2.768517 1.761791 0.025030 3 1 0 -2.183958 -0.186908 -0.713772 4 1 0 -2.184399 2.305936 -0.713088 5 6 0 -3.706010 2.419007 0.810844 6 1 0 -3.842355 3.494793 0.709457 7 6 0 -3.705546 -0.301390 0.810062 8 1 0 -3.841395 -1.377188 0.708107 9 6 0 -4.130975 1.834303 2.138773 10 1 0 -3.427968 2.200151 2.905113 11 1 0 -5.116651 2.228271 2.427709 12 6 0 -4.130856 0.282390 2.138280 13 1 0 -5.116536 -0.111921 2.426746 14 1 0 -3.427971 -0.083839 2.904549 15 6 0 -5.530358 1.754985 -0.300463 16 1 0 -5.260206 2.442223 -1.082292 17 6 0 -5.530265 0.363132 -0.300862 18 1 0 -5.259874 -0.323674 -1.082985 19 8 0 -6.587696 2.212458 0.492304 20 8 0 -6.587511 -0.094948 0.491662 21 6 0 -7.224980 1.058552 1.053083 22 1 0 -8.286196 1.058539 0.769731 23 1 0 -7.077804 1.058267 2.139980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405170 0.000000 3 H 1.087249 2.164478 0.000000 4 H 2.164484 1.087247 2.492844 0.000000 5 C 2.398100 1.388643 3.381108 2.156492 0.000000 6 H 3.386846 2.150550 4.281446 2.487134 1.089121 7 C 1.388642 2.398127 2.156480 3.381128 2.720397 8 H 2.150532 3.386865 2.487088 4.281453 3.799998 9 C 2.917197 2.515842 4.001647 3.484926 1.511909 10 H 3.482949 2.986957 4.510203 3.827406 2.123951 11 H 3.846122 3.391786 4.929776 4.297528 2.154192 12 C 2.515869 2.917263 3.484946 4.001717 2.551022 13 H 3.391746 3.846068 4.297499 4.929709 3.317578 14 H 2.987155 3.483225 3.827589 4.510521 3.274927 15 C 3.112899 2.780964 3.891037 3.416029 2.237001 16 H 3.432882 2.810279 4.063427 3.100883 2.449496 17 C 2.781098 3.112829 3.416257 3.890918 2.964864 18 H 2.810271 3.432743 3.101013 4.063277 3.677415 19 O 4.272087 3.873962 5.157954 4.566261 2.906586 20 O 3.874080 4.271995 4.566488 5.157816 3.837303 21 C 4.627366 4.627257 5.484966 5.484778 3.780564 22 H 5.612055 5.611945 6.402283 6.402084 4.778145 23 H 4.851692 4.851589 5.800352 5.800180 3.871332 6 7 8 9 10 6 H 0.000000 7 C 3.799979 0.000000 8 H 4.871981 1.089125 0.000000 9 C 2.209858 2.551009 3.527654 0.000000 10 H 2.582387 3.274751 4.218426 1.102425 0.000000 11 H 2.486021 3.317709 4.193167 1.100115 1.755095 12 C 3.527648 1.511903 2.209838 1.551913 2.181718 13 H 4.192971 2.154173 2.486083 2.200466 2.902718 14 H 4.218619 2.123971 2.582253 2.181719 2.283990 15 C 2.626066 2.965111 3.698692 2.813261 3.859266 16 H 2.515664 3.677688 4.450445 3.466986 4.394894 17 C 3.698254 2.237262 2.626597 3.173984 4.251184 18 H 4.450044 2.449501 2.515946 4.038688 5.062657 19 O 3.037834 3.837603 4.524854 2.981500 3.975636 20 O 4.524329 2.906840 3.038444 3.531226 4.590745 21 C 4.182762 3.780862 4.183358 3.369478 4.376136 22 H 5.068203 4.778429 5.068808 4.443191 5.428214 23 H 4.295484 3.871624 4.296050 3.047300 3.900081 11 12 13 14 15 11 H 0.000000 12 C 2.200458 0.000000 13 H 2.340193 1.100118 0.000000 14 H 2.902563 1.102424 1.755089 0.000000 15 C 2.799657 3.174052 3.330805 4.251283 0.000000 16 H 3.519445 4.038861 4.342539 5.062902 1.075424 17 C 3.330904 2.813232 2.799409 3.859285 1.391853 18 H 4.342570 3.466777 3.519034 4.394748 2.237482 19 O 2.431052 3.531354 3.362903 4.590835 1.398473 20 O 3.362894 2.981424 2.430763 3.975530 2.273166 21 C 2.775408 3.369523 2.775337 4.376101 2.277905 22 H 3.763400 4.443217 3.763299 5.428151 3.037268 23 H 2.301699 3.047374 2.301770 3.900032 2.972502 16 17 18 19 20 16 H 0.000000 17 C 2.237451 0.000000 18 H 2.765897 1.075421 0.000000 19 O 2.072288 2.273165 3.267509 0.000000 20 O 3.267462 1.398463 2.072305 2.307406 0.000000 21 C 3.214765 2.277901 3.214806 1.432517 1.432523 22 H 3.808043 3.037254 3.808109 2.072051 2.072048 23 H 3.949941 2.972506 3.949953 2.070555 2.070566 21 22 23 21 C 0.000000 22 H 1.098393 0.000000 23 H 1.096816 1.826962 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.068079 -0.702246 -0.708430 2 6 0 2.067883 0.702924 -0.708099 3 1 0 2.641710 -1.245821 -1.455144 4 1 0 2.641327 1.247023 -1.454573 5 6 0 1.141809 1.360196 0.091096 6 1 0 1.004039 2.435979 -0.008370 7 6 0 1.142210 -1.360201 0.090436 8 1 0 1.004886 -2.436002 -0.009502 9 6 0 0.735990 0.775563 1.425032 10 1 0 1.449961 1.141433 2.181156 11 1 0 -0.245419 1.169565 1.728106 12 6 0 0.736072 -0.776350 1.424611 13 1 0 -0.245362 -1.170628 1.727253 14 1 0 1.449906 -1.142557 2.180701 15 6 0 -0.698358 0.696158 -0.993807 16 1 0 -0.439473 1.383353 -1.779476 17 6 0 -0.698297 -0.695695 -0.994141 18 1 0 -0.439204 -1.382544 -1.780042 19 8 0 -1.744167 1.153689 -0.185925 20 8 0 -1.744036 -1.153717 -0.186461 21 6 0 -2.373336 -0.000178 0.384022 22 1 0 -3.438520 -0.000184 0.115974 23 1 0 -2.210532 -0.000415 1.468688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063342 1.0592609 0.9900078 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3061782886 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Exo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000024 -0.006233 0.000008 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486811805 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 0.008265619 0.006059095 0.001193846 2 6 0.008270893 -0.006058164 0.001188779 3 1 -0.000581394 -0.000239966 -0.001146228 4 1 -0.000581399 0.000240160 -0.001146637 5 6 -0.008668514 -0.000585397 -0.003682418 6 1 0.002400897 0.000231798 0.000489521 7 6 -0.008655181 0.000591123 -0.003671543 8 1 0.002389616 -0.000227280 0.000481304 9 6 0.000206083 0.002877626 0.004863402 10 1 -0.001509639 -0.000581943 -0.001409554 11 1 0.003326138 0.000540853 -0.001800850 12 6 0.000206100 -0.002880904 0.004862486 13 1 0.003327296 -0.000538690 -0.001799896 14 1 -0.001508105 0.000583223 -0.001409032 15 6 0.000822696 0.009567445 0.009139223 16 1 -0.001631035 -0.002788605 -0.004259364 17 6 0.000817460 -0.009583645 0.009125676 18 1 -0.001637414 0.002792633 -0.004258821 19 8 -0.004068175 -0.005752378 -0.001401517 20 8 -0.004065837 0.005752607 -0.001398447 21 6 0.007257951 0.000002950 -0.007840992 22 1 -0.000425177 -0.000000956 0.003743285 23 1 -0.003958880 -0.000001584 0.000137776 ------------------------------------------------------------------- Cartesian Forces: Max 0.009583645 RMS 0.004108244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005766428 RMS 0.001410607 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02909 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15492 0.16237 Eigenvalues --- 0.16922 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26075 0.27577 0.28270 0.29837 0.30386 Eigenvalues --- 0.31002 0.32081 0.33288 0.33984 0.35165 Eigenvalues --- 0.35185 0.36042 0.36146 0.38805 0.38927 Eigenvalues --- 0.40713 0.40997 0.43290 Eigenvectors required to have negative eigenvalues: R8 R11 D79 D77 D86 1 -0.55581 -0.55578 -0.18265 0.18262 0.14310 D82 R20 D75 D73 D15 1 -0.14310 0.13454 0.11438 -0.11438 0.11015 RFO step: Lambda0=7.701568133D-04 Lambda=-3.69489865D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754851 RMS(Int)= 0.00035409 Iteration 2 RMS(Cart)= 0.00034805 RMS(Int)= 0.00016686 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65539 -0.00455 0.00000 0.00383 0.00356 2.65894 R2 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R3 2.62415 0.00576 0.00000 -0.00476 -0.00489 2.61927 R4 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R5 2.62416 0.00577 0.00000 -0.00475 -0.00488 2.61928 R6 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R7 2.85709 0.00125 0.00000 0.00510 0.00514 2.86224 R8 4.22732 0.00083 0.00000 0.12851 0.12865 4.35597 R9 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R10 2.85708 0.00125 0.00000 0.00510 0.00514 2.86222 R11 4.22781 0.00083 0.00000 0.12849 0.12862 4.35643 R12 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R13 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R14 2.93269 0.00133 0.00000 0.01206 0.01198 2.94468 R15 4.34958 0.00153 0.00000 0.07388 0.07388 4.42346 R16 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07046 R17 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R18 4.34972 0.00153 0.00000 0.07382 0.07382 4.42354 R19 2.03226 0.00090 0.00000 0.00292 0.00292 2.03517 R20 2.63022 0.00242 0.00000 -0.00818 -0.00776 2.62246 R21 2.64273 -0.00220 0.00000 -0.01147 -0.01147 2.63126 R22 2.03225 0.00090 0.00000 0.00291 0.00291 2.03517 R23 2.64271 -0.00220 0.00000 -0.01147 -0.01147 2.63124 R24 2.70706 -0.00402 0.00000 -0.01497 -0.01508 2.69198 R25 2.70708 -0.00402 0.00000 -0.01497 -0.01508 2.69199 R26 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R27 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 A1 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A2 2.06415 -0.00015 0.00000 0.00346 0.00334 2.06749 A3 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A4 2.09463 0.00001 0.00000 -0.00354 -0.00382 2.09081 A5 2.06411 -0.00015 0.00000 0.00347 0.00335 2.06746 A6 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A7 2.09361 -0.00069 0.00000 -0.01172 -0.01215 2.08146 A8 2.09873 -0.00030 0.00000 0.00096 0.00119 2.09993 A9 1.70013 0.00292 0.00000 0.02260 0.02247 1.72260 A10 2.01371 0.00020 0.00000 0.00480 0.00491 2.01862 A11 1.71617 0.00019 0.00000 0.01650 0.01672 1.73289 A12 1.66324 -0.00130 0.00000 -0.02541 -0.02537 1.63787 A13 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A14 2.09878 -0.00030 0.00000 0.00096 0.00120 2.09998 A15 1.70004 0.00292 0.00000 0.02261 0.02248 1.72252 A16 2.01368 0.00020 0.00000 0.00483 0.00493 2.01861 A17 1.71649 0.00018 0.00000 0.01632 0.01655 1.73303 A18 1.66303 -0.00130 0.00000 -0.02536 -0.02532 1.63771 A19 1.87860 0.00009 0.00000 -0.00033 -0.00036 1.87824 A20 1.92200 -0.00001 0.00000 -0.00741 -0.00716 1.91484 A21 1.96756 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A22 1.84413 -0.00013 0.00000 -0.00039 -0.00046 1.84367 A23 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A24 1.93721 0.00030 0.00000 0.01025 0.01011 1.94732 A25 2.15142 0.00000 0.00000 0.00513 0.00495 2.15637 A26 1.96755 -0.00039 0.00000 -0.00012 -0.00031 1.96724 A27 1.92198 -0.00001 0.00000 -0.00741 -0.00716 1.91482 A28 1.87864 0.00009 0.00000 -0.00033 -0.00037 1.87827 A29 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A30 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A31 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A32 2.15142 0.00000 0.00000 0.00514 0.00496 2.15638 A33 1.53739 0.00144 0.00000 0.00823 0.00774 1.54513 A34 1.87227 -0.00033 0.00000 -0.00651 -0.00649 1.86577 A35 1.81098 0.00234 0.00000 0.03138 0.03130 1.84228 A36 2.26375 -0.00235 0.00000 -0.03652 -0.03634 2.22741 A37 1.97469 0.00161 0.00000 0.02151 0.02103 1.99572 A38 1.90428 -0.00096 0.00000 -0.00064 -0.00088 1.90340 A39 1.87228 -0.00034 0.00000 -0.00656 -0.00655 1.86573 A40 1.53716 0.00144 0.00000 0.00833 0.00784 1.54500 A41 1.81100 0.00234 0.00000 0.03136 0.03129 1.84229 A42 2.26382 -0.00235 0.00000 -0.03653 -0.03635 2.22746 A43 1.90429 -0.00096 0.00000 -0.00063 -0.00087 1.90342 A44 1.97473 0.00161 0.00000 0.02150 0.02102 1.99575 A45 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 A46 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86684 A47 1.87259 0.00166 0.00000 0.00328 0.00295 1.87553 A48 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A49 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A50 1.90586 0.00048 0.00000 0.01020 0.01012 1.91597 A51 1.90545 -0.00011 0.00000 0.01089 0.01094 1.91639 A52 1.96631 -0.00221 0.00000 -0.04334 -0.04331 1.92300 A53 1.06655 -0.00019 0.00000 -0.00782 -0.00790 1.05864 A54 1.81118 -0.00015 0.00000 -0.00281 -0.00280 1.80838 A55 1.81103 -0.00015 0.00000 -0.00277 -0.00276 1.80827 D1 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D2 2.93781 -0.00118 0.00000 -0.03712 -0.03728 2.90053 D3 -2.93777 0.00118 0.00000 0.03710 0.03726 -2.90051 D4 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D5 2.96553 0.00042 0.00000 0.02218 0.02189 2.98742 D6 -0.60677 -0.00163 0.00000 0.00769 0.00757 -0.59920 D7 1.14839 -0.00144 0.00000 -0.00811 -0.00823 1.14016 D8 0.02910 0.00160 0.00000 0.05915 0.05897 0.08807 D9 2.73998 -0.00045 0.00000 0.04466 0.04465 2.78463 D10 -1.78804 -0.00026 0.00000 0.02887 0.02885 -1.75919 D11 -2.96540 -0.00042 0.00000 -0.02232 -0.02203 -2.98743 D12 0.60687 0.00163 0.00000 -0.00768 -0.00756 0.59931 D13 -1.14857 0.00144 0.00000 0.00817 0.00829 -1.14028 D14 -0.02901 -0.00160 0.00000 -0.05930 -0.05912 -0.08813 D15 -2.73993 0.00045 0.00000 -0.04467 -0.04465 -2.78458 D16 1.78782 0.00026 0.00000 -0.02881 -0.02880 1.75902 D17 1.53106 -0.00147 0.00000 0.00525 0.00520 1.53626 D18 -2.74993 -0.00157 0.00000 0.00076 0.00078 -2.74915 D19 -0.57602 -0.00147 0.00000 0.00845 0.00833 -0.56769 D20 -1.19864 0.00070 0.00000 0.02312 0.02318 -1.17547 D21 0.80356 0.00059 0.00000 0.01862 0.01875 0.82231 D22 2.97746 0.00070 0.00000 0.02632 0.02631 3.00377 D23 -2.97589 0.00111 0.00000 0.01645 0.01631 -2.95959 D24 -0.97369 0.00100 0.00000 0.01196 0.01188 -0.96181 D25 1.20021 0.00110 0.00000 0.01965 0.01943 1.21965 D26 -1.29044 0.00100 0.00000 0.02568 0.02573 -1.26471 D27 0.99981 -0.00104 0.00000 -0.01178 -0.01164 0.98816 D28 3.01408 -0.00119 0.00000 -0.00078 -0.00086 3.01322 D29 0.83653 0.00107 0.00000 0.02325 0.02349 0.86001 D30 3.12677 -0.00097 0.00000 -0.01422 -0.01388 3.11289 D31 -1.14214 -0.00112 0.00000 -0.00321 -0.00310 -1.14524 D32 2.87249 0.00103 0.00000 0.02575 0.02590 2.89839 D33 -1.12045 -0.00101 0.00000 -0.01171 -0.01147 -1.13192 D34 0.89382 -0.00115 0.00000 -0.00070 -0.00069 0.89313 D35 0.57571 0.00147 0.00000 -0.00841 -0.00829 0.56742 D36 2.74960 0.00157 0.00000 -0.00072 -0.00073 2.74887 D37 -1.53140 0.00147 0.00000 -0.00520 -0.00515 -1.53655 D38 -2.97781 -0.00069 0.00000 -0.02613 -0.02612 -3.00393 D39 -0.80392 -0.00059 0.00000 -0.01844 -0.01856 -0.82249 D40 1.19827 -0.00070 0.00000 -0.02293 -0.02299 1.17528 D41 -1.20031 -0.00110 0.00000 -0.01964 -0.01942 -1.21974 D42 0.97358 -0.00100 0.00000 -0.01195 -0.01187 0.96171 D43 2.97577 -0.00111 0.00000 -0.01644 -0.01629 2.95948 D44 -0.99964 0.00104 0.00000 0.01174 0.01159 -0.98805 D45 1.29059 -0.00100 0.00000 -0.02571 -0.02576 1.26482 D46 -3.01394 0.00119 0.00000 0.00075 0.00083 -3.01311 D47 -3.12663 0.00097 0.00000 0.01418 0.01385 -3.11278 D48 -0.83640 -0.00107 0.00000 -0.02327 -0.02351 -0.85991 D49 1.14226 0.00112 0.00000 0.00319 0.00308 1.14534 D50 1.12061 0.00101 0.00000 0.01167 0.01143 1.13204 D51 -2.87235 -0.00103 0.00000 -0.02578 -0.02592 -2.89827 D52 -0.89369 0.00115 0.00000 0.00068 0.00067 -0.89303 D53 1.74693 0.00017 0.00000 0.02742 0.02745 1.77438 D54 -2.51228 0.00020 0.00000 0.02318 0.02329 -2.48899 D55 -0.44433 0.00046 0.00000 0.02558 0.02581 -0.41852 D56 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 D57 -2.16532 0.00007 0.00000 0.00197 0.00188 -2.16344 D58 2.08969 -0.00004 0.00000 -0.00212 -0.00216 2.08753 D59 -2.08927 0.00004 0.00000 0.00205 0.00210 -2.08717 D60 2.02840 0.00011 0.00000 0.00405 0.00401 2.03240 D61 0.00023 0.00000 0.00000 -0.00004 -0.00004 0.00020 D62 2.16574 -0.00007 0.00000 -0.00203 -0.00194 2.16380 D63 0.00022 0.00000 0.00000 -0.00003 -0.00003 0.00019 D64 -2.02794 -0.00011 0.00000 -0.00412 -0.00407 -2.03202 D65 0.48467 -0.00060 0.00000 -0.03156 -0.03155 0.45312 D66 -1.23116 -0.00048 0.00000 -0.02853 -0.02853 -1.25968 D67 -1.74728 -0.00017 0.00000 -0.02735 -0.02739 -1.77467 D68 0.44395 -0.00046 0.00000 -0.02552 -0.02574 0.41821 D69 2.51191 -0.00020 0.00000 -0.02312 -0.02323 2.48868 D70 -0.48450 0.00060 0.00000 0.03154 0.03152 -0.45298 D71 1.23159 0.00048 0.00000 0.02843 0.02843 1.26002 D72 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D73 -1.78495 -0.00053 0.00000 0.01267 0.01263 -1.77233 D74 1.95124 0.00209 0.00000 0.03282 0.03264 1.98388 D75 1.78509 0.00053 0.00000 -0.01271 -0.01267 1.77242 D76 0.00021 0.00000 0.00000 -0.00007 -0.00007 0.00014 D77 -2.54678 0.00262 0.00000 0.02009 0.01995 -2.52683 D78 -1.95133 -0.00209 0.00000 -0.03282 -0.03264 -1.98397 D79 2.54697 -0.00262 0.00000 -0.02017 -0.02003 2.52693 D80 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D81 -1.94275 0.00021 0.00000 0.01919 0.01912 -1.92363 D82 2.70231 -0.00289 0.00000 -0.00990 -0.01042 2.69189 D83 0.04871 0.00057 0.00000 0.02685 0.02687 0.07557 D84 1.94282 -0.00021 0.00000 -0.01923 -0.01915 1.92367 D85 -0.04867 -0.00057 0.00000 -0.02682 -0.02684 -0.07550 D86 -2.70247 0.00289 0.00000 0.00997 0.01048 -2.69199 D87 -0.07766 -0.00102 0.00000 -0.04305 -0.04322 -0.12088 D88 -2.14123 -0.00278 0.00000 -0.06252 -0.06258 -2.20381 D89 1.98519 -0.00028 0.00000 -0.02238 -0.02240 1.96279 D90 0.07765 0.00102 0.00000 0.04304 0.04321 0.12086 D91 2.14122 0.00278 0.00000 0.06251 0.06257 2.20379 D92 -1.98520 0.00028 0.00000 0.02236 0.02239 -1.96282 D93 -0.47031 -0.00106 0.00000 -0.01262 -0.01266 -0.48297 D94 -1.57197 -0.00082 0.00000 -0.00364 -0.00361 -1.57558 D95 1.57183 0.00082 0.00000 0.00369 0.00367 1.57550 D96 0.47017 0.00106 0.00000 0.01267 0.01271 0.48289 D97 -2.59084 -0.00012 0.00000 -0.00446 -0.00450 -2.59533 D98 2.59069 0.00012 0.00000 0.00452 0.00455 2.59524 Item Value Threshold Converged? Maximum Force 0.005766 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.118173 0.001800 NO RMS Displacement 0.027507 0.001200 NO Predicted change in Energy=-1.625672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729213 0.355677 0.043993 2 6 0 -2.729423 1.762729 0.044394 3 1 0 -2.163617 -0.184760 -0.712536 4 1 0 -2.164017 2.303771 -0.711844 5 6 0 -3.671120 2.422819 0.818122 6 1 0 -3.779821 3.501835 0.718793 7 6 0 -3.670680 -0.305171 0.817345 8 1 0 -3.779033 -1.384164 0.717375 9 6 0 -4.119762 1.837493 2.141081 10 1 0 -3.430126 2.199919 2.916017 11 1 0 -5.102873 2.240186 2.408946 12 6 0 -4.119634 0.279238 2.140595 13 1 0 -5.102728 -0.123792 2.408021 14 1 0 -3.430090 -0.083560 2.915441 15 6 0 -5.572350 1.752913 -0.299886 16 1 0 -5.296117 2.410595 -1.106735 17 6 0 -5.572268 0.365164 -0.300303 18 1 0 -5.295853 -0.292042 -1.107474 19 8 0 -6.638775 2.207249 0.471546 20 8 0 -6.638589 -0.089786 0.470889 21 6 0 -7.256160 1.058521 1.044749 22 1 0 -8.329804 1.058497 0.812104 23 1 0 -7.104263 1.058223 2.131969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407052 0.000000 3 H 1.088259 2.164669 0.000000 4 H 2.164672 1.088258 2.488532 0.000000 5 C 2.399904 1.386062 3.378602 2.150890 0.000000 6 H 3.384885 2.140710 4.272213 2.468381 1.089017 7 C 1.386057 2.399923 2.150877 3.378614 2.727990 8 H 2.140704 3.384896 2.468356 4.272213 3.809844 9 C 2.920134 2.516889 4.007386 3.490205 1.514630 10 H 3.484398 2.988033 4.522957 3.843852 2.123423 11 H 3.844299 3.384130 4.925773 4.287219 2.148020 12 C 2.516914 2.920188 3.490223 4.007441 2.558328 13 H 3.384094 3.844252 4.287186 4.925712 3.326034 14 H 2.988205 3.484628 3.844010 4.523216 3.277007 15 C 3.186527 2.863715 3.942629 3.477052 2.305080 16 H 3.483656 2.886649 4.087031 3.158703 2.519095 17 C 2.863842 3.186498 3.477248 3.942555 3.016484 18 H 2.886704 3.483597 3.158858 4.086951 3.703802 19 O 4.346930 3.957663 5.210643 4.629600 2.995590 20 O 3.957764 4.346871 4.629782 5.210544 3.903796 21 C 4.689216 4.689133 5.528815 5.528669 3.842548 22 H 5.696540 5.696454 6.472408 6.472253 4.854353 23 H 4.898395 4.898318 5.834912 5.834783 3.921069 6 7 8 9 10 6 H 0.000000 7 C 3.809845 0.000000 8 H 4.885999 1.089018 0.000000 9 C 2.215512 2.558313 3.538659 0.000000 10 H 2.577802 3.276853 4.219172 1.098852 0.000000 11 H 2.489747 3.326141 4.213060 1.095637 1.748378 12 C 3.538662 1.514624 2.215507 1.558256 2.183052 13 H 4.212926 2.148002 2.489777 2.210004 2.907797 14 H 4.219316 2.123441 2.577756 2.183054 2.283479 15 C 2.703627 3.016665 3.753939 2.841740 3.889855 16 H 2.611993 3.703987 4.475390 3.501509 4.439464 17 C 3.753681 2.305325 2.703980 3.199669 4.277828 18 H 4.475166 2.519184 2.612191 4.058475 5.087169 19 O 3.148127 3.904027 4.597478 3.044584 4.033723 20 O 4.597146 2.995815 3.148528 3.584471 4.638494 21 C 4.261567 3.842790 4.261959 3.412584 4.409418 22 H 5.165360 4.854591 5.165760 4.483019 5.453085 23 H 4.361218 3.921297 4.361592 3.084573 3.926510 11 12 13 14 15 11 H 0.000000 12 C 2.209998 0.000000 13 H 2.363978 1.095638 0.000000 14 H 2.907669 1.098853 1.748374 0.000000 15 C 2.792062 3.199696 3.327961 4.277878 0.000000 16 H 3.525109 4.058565 4.337514 5.087314 1.076967 17 C 3.328072 2.841745 2.791875 3.889896 1.387748 18 H 4.337583 3.501401 3.524813 4.439412 2.215963 19 O 2.472569 3.584554 3.397518 4.638544 1.392405 20 O 3.397537 3.044541 2.472348 4.033651 2.264176 21 C 2.809627 3.412617 2.809563 4.409382 2.263942 22 H 3.789376 4.483042 3.789297 5.453028 3.053241 23 H 2.340793 3.084624 2.340835 3.926454 2.956901 16 17 18 19 20 16 H 0.000000 17 C 2.215937 0.000000 18 H 2.702638 1.076964 0.000000 19 O 2.082079 2.264170 3.247030 0.000000 20 O 3.247004 1.392392 2.082084 2.297035 0.000000 21 C 3.209167 2.263935 3.209188 1.424535 1.424542 22 H 3.835801 3.053222 3.835830 2.072484 2.072484 23 H 3.948101 2.956905 3.948107 2.072183 2.072188 21 22 23 21 C 0.000000 22 H 1.098560 0.000000 23 H 1.097779 1.801108 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103654 -0.703287 -0.716561 2 6 0 2.103512 0.703765 -0.716331 3 1 0 2.648313 -1.243843 -1.488217 4 1 0 2.648034 1.244689 -1.487825 5 6 0 1.183367 1.363992 0.082796 6 1 0 1.072033 2.443001 -0.013656 7 6 0 1.183675 -1.363998 0.082346 8 1 0 1.072583 -2.442998 -0.014487 9 6 0 0.771072 0.778849 1.417609 10 1 0 1.481671 1.141340 2.173338 11 1 0 -0.204324 1.181618 1.712226 12 6 0 0.771124 -0.779406 1.417314 13 1 0 -0.204300 -1.182359 1.711593 14 1 0 1.481599 -1.142139 2.173045 15 6 0 -0.747773 0.694032 -0.982683 16 1 0 -0.493695 1.351602 -1.796871 17 6 0 -0.747758 -0.693717 -0.982929 18 1 0 -0.493562 -1.351035 -1.797280 19 8 0 -1.792669 1.148510 -0.182413 20 8 0 -1.792594 -1.148525 -0.182790 21 6 0 -2.394183 -0.000120 0.407613 22 1 0 -3.473792 -0.000126 0.204436 23 1 0 -2.212592 -0.000291 1.490269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097678 1.0248085 0.9593924 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1188772033 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Exo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000039 -0.005304 0.000009 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546398 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 0.001322055 0.000251553 -0.000002235 2 6 0.001322121 -0.000252100 -0.000002356 3 1 0.000001619 0.000008979 -0.000053605 4 1 0.000001993 -0.000008997 -0.000053426 5 6 -0.000994842 0.000060957 -0.000515394 6 1 0.000299497 0.000082451 0.000331129 7 6 -0.000993234 -0.000057699 -0.000512808 8 1 0.000296694 -0.000081949 0.000328733 9 6 0.000471030 -0.000036519 0.000448986 10 1 -0.000005344 -0.000012364 0.000042060 11 1 0.000232720 0.000223821 -0.000411207 12 6 0.000471610 0.000036203 0.000448909 13 1 0.000232987 -0.000223272 -0.000410418 14 1 -0.000004753 0.000012779 0.000041867 15 6 0.000535608 0.001379020 0.001111479 16 1 -0.000289920 -0.000357152 -0.000553225 17 6 0.000535907 -0.001383676 0.001108163 18 1 -0.000291270 0.000357727 -0.000553534 19 8 -0.001353806 -0.000040972 -0.000357128 20 8 -0.001353496 0.000041627 -0.000357325 21 6 -0.000131991 0.000000399 -0.000640844 22 1 -0.000049741 0.000000027 0.000216038 23 1 -0.000255446 -0.000000844 0.000346144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383676 RMS 0.000544079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014506 RMS 0.000249235 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 --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02903 0.03108 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15484 0.16227 Eigenvalues --- 0.16913 0.18889 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27575 0.28250 0.29814 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35165 Eigenvalues --- 0.35185 0.36041 0.36145 0.38804 0.38926 Eigenvalues --- 0.40705 0.40980 0.43201 Eigenvectors required to have negative eigenvalues: R8 R11 D79 D77 D86 1 -0.55812 -0.55808 -0.17998 0.17995 0.14542 D82 R20 D73 D75 D12 1 -0.14542 0.13254 -0.11199 0.11199 0.10534 RFO step: Lambda0=3.153008712D-06 Lambda=-2.24443283D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858404 RMS(Int)= 0.00007686 Iteration 2 RMS(Cart)= 0.00006881 RMS(Int)= 0.00004364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65894 -0.00009 0.00000 0.00190 0.00189 2.66083 R2 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R3 2.61927 0.00101 0.00000 0.00048 0.00048 2.61974 R4 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R5 2.61928 0.00101 0.00000 0.00044 0.00044 2.61972 R6 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.86224 0.00009 0.00000 0.00073 0.00069 2.86293 R8 4.35597 0.00064 0.00000 0.02384 0.02386 4.37983 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86222 0.00009 0.00000 0.00075 0.00072 2.86295 R11 4.35643 0.00064 0.00000 0.02310 0.02312 4.37956 R12 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R13 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R14 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R15 4.42346 0.00052 0.00000 -0.00015 -0.00016 4.42329 R16 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07021 R17 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R18 4.42354 0.00052 0.00000 -0.00019 -0.00021 4.42333 R19 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R20 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R21 2.63126 0.00053 0.00000 0.00100 0.00106 2.63233 R22 2.03517 0.00012 0.00000 0.00059 0.00059 2.03575 R23 2.63124 0.00053 0.00000 0.00107 0.00113 2.63237 R24 2.69198 -0.00013 0.00000 0.00081 0.00078 2.69276 R25 2.69199 -0.00013 0.00000 0.00079 0.00075 2.69275 R26 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R27 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 A1 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A2 2.06749 -0.00010 0.00000 0.00024 0.00023 2.06773 A3 2.09916 0.00008 0.00000 0.00011 0.00011 2.09926 A4 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A5 2.06746 -0.00010 0.00000 0.00030 0.00029 2.06775 A6 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A7 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08077 A8 2.09993 -0.00011 0.00000 -0.00057 -0.00057 2.09936 A9 1.72260 0.00058 0.00000 0.00432 0.00433 1.72693 A10 2.01862 0.00000 0.00000 -0.00182 -0.00181 2.01680 A11 1.73289 0.00002 0.00000 0.00638 0.00637 1.73926 A12 1.63787 -0.00025 0.00000 -0.00373 -0.00374 1.63412 A13 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A14 2.09998 -0.00011 0.00000 -0.00065 -0.00065 2.09932 A15 1.72252 0.00058 0.00000 0.00446 0.00447 1.72699 A16 2.01861 0.00000 0.00000 -0.00184 -0.00183 2.01678 A17 1.73303 0.00002 0.00000 0.00628 0.00628 1.73931 A18 1.63771 -0.00025 0.00000 -0.00352 -0.00354 1.63417 A19 1.87824 -0.00003 0.00000 0.00161 0.00163 1.87987 A20 1.91484 0.00000 0.00000 -0.00494 -0.00497 1.90987 A21 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A22 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A23 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A24 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A25 2.15637 0.00021 0.00000 -0.00156 -0.00159 2.15478 A26 1.96724 0.00007 0.00000 0.00051 0.00051 1.96775 A27 1.91482 0.00000 0.00000 -0.00493 -0.00496 1.90986 A28 1.87827 -0.00003 0.00000 0.00157 0.00159 1.87986 A29 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A30 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A31 1.84366 0.00003 0.00000 0.00028 0.00030 1.84396 A32 2.15638 0.00021 0.00000 -0.00160 -0.00163 2.15476 A33 1.54513 0.00016 0.00000 -0.00015 -0.00019 1.54494 A34 1.86577 -0.00010 0.00000 -0.00151 -0.00151 1.86426 A35 1.84228 0.00054 0.00000 0.01949 0.01953 1.86181 A36 2.22741 -0.00024 0.00000 -0.00790 -0.00790 2.21952 A37 1.99572 0.00010 0.00000 -0.00075 -0.00082 1.99490 A38 1.90340 -0.00017 0.00000 -0.00077 -0.00088 1.90252 A39 1.86573 -0.00010 0.00000 -0.00138 -0.00139 1.86434 A40 1.54500 0.00016 0.00000 0.00010 0.00006 1.54506 A41 1.84229 0.00054 0.00000 0.01951 0.01955 1.86184 A42 2.22746 -0.00024 0.00000 -0.00801 -0.00801 2.21945 A43 1.90342 -0.00017 0.00000 -0.00083 -0.00095 1.90248 A44 1.99575 0.00010 0.00000 -0.00082 -0.00089 1.99486 A45 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A46 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86547 A47 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87364 A48 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91579 A49 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A50 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A51 1.91639 -0.00023 0.00000 0.00261 0.00272 1.91911 A52 1.92300 0.00018 0.00000 -0.00304 -0.00310 1.91990 A53 1.05864 -0.00018 0.00000 0.00265 0.00264 1.06129 A54 1.80838 0.00013 0.00000 0.01427 0.01423 1.82261 A55 1.80827 0.00013 0.00000 0.01438 0.01434 1.82260 D1 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 2.90053 -0.00009 0.00000 -0.00127 -0.00127 2.89926 D3 -2.90051 0.00009 0.00000 0.00132 0.00132 -2.89919 D4 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D5 2.98742 0.00015 0.00000 0.00881 0.00880 2.99623 D6 -0.59920 -0.00025 0.00000 0.00035 0.00035 -0.59885 D7 1.14016 -0.00022 0.00000 -0.00124 -0.00125 1.13892 D8 0.08807 0.00025 0.00000 0.01026 0.01026 0.09834 D9 2.78463 -0.00015 0.00000 0.00180 0.00181 2.78644 D10 -1.75919 -0.00012 0.00000 0.00022 0.00021 -1.75898 D11 -2.98743 -0.00015 0.00000 -0.00875 -0.00874 -2.99617 D12 0.59931 0.00025 0.00000 -0.00056 -0.00057 0.59874 D13 -1.14028 0.00022 0.00000 0.00133 0.00134 -1.13895 D14 -0.08813 -0.00025 0.00000 -0.01010 -0.01010 -0.09823 D15 -2.78458 0.00015 0.00000 -0.00192 -0.00192 -2.78650 D16 1.75902 0.00012 0.00000 -0.00002 -0.00002 1.75900 D17 1.53626 -0.00027 0.00000 0.00201 0.00201 1.53828 D18 -2.74915 -0.00025 0.00000 0.00066 0.00067 -2.74848 D19 -0.56769 -0.00029 0.00000 0.00057 0.00057 -0.56712 D20 -1.17547 0.00013 0.00000 0.00964 0.00964 -1.16582 D21 0.82231 0.00014 0.00000 0.00830 0.00830 0.83061 D22 3.00377 0.00011 0.00000 0.00820 0.00820 3.01197 D23 -2.95959 0.00023 0.00000 0.00468 0.00469 -2.95489 D24 -0.96181 0.00025 0.00000 0.00334 0.00335 -0.95846 D25 1.21965 0.00022 0.00000 0.00324 0.00325 1.22290 D26 -1.26471 0.00010 0.00000 0.00697 0.00697 -1.25774 D27 0.98816 -0.00011 0.00000 -0.00183 -0.00183 0.98633 D28 3.01322 -0.00010 0.00000 0.00584 0.00582 3.01904 D29 0.86001 0.00023 0.00000 0.00930 0.00933 0.86934 D30 3.11289 0.00001 0.00000 0.00050 0.00052 3.11341 D31 -1.14524 0.00002 0.00000 0.00817 0.00817 -1.13707 D32 2.89839 0.00017 0.00000 0.00763 0.00765 2.90604 D33 -1.13192 -0.00004 0.00000 -0.00117 -0.00116 -1.13308 D34 0.89313 -0.00003 0.00000 0.00650 0.00650 0.89963 D35 0.56742 0.00029 0.00000 -0.00020 -0.00020 0.56722 D36 2.74887 0.00025 0.00000 -0.00028 -0.00029 2.74857 D37 -1.53655 0.00027 0.00000 -0.00162 -0.00163 -1.53818 D38 -3.00393 -0.00011 0.00000 -0.00810 -0.00810 -3.01203 D39 -0.82249 -0.00014 0.00000 -0.00818 -0.00818 -0.83067 D40 1.17528 -0.00012 0.00000 -0.00952 -0.00952 1.16576 D41 -1.21974 -0.00022 0.00000 -0.00314 -0.00316 -1.22289 D42 0.96171 -0.00025 0.00000 -0.00323 -0.00324 0.95847 D43 2.95948 -0.00023 0.00000 -0.00457 -0.00458 2.95490 D44 -0.98805 0.00011 0.00000 0.00173 0.00173 -0.98631 D45 1.26482 -0.00010 0.00000 -0.00707 -0.00708 1.25775 D46 -3.01311 0.00010 0.00000 -0.00594 -0.00592 -3.01903 D47 -3.11278 -0.00001 0.00000 -0.00061 -0.00063 -3.11341 D48 -0.85991 -0.00022 0.00000 -0.00941 -0.00944 -0.86935 D49 1.14534 -0.00002 0.00000 -0.00827 -0.00828 1.13706 D50 1.13204 0.00004 0.00000 0.00105 0.00104 1.13309 D51 -2.89827 -0.00017 0.00000 -0.00775 -0.00777 -2.90604 D52 -0.89303 0.00003 0.00000 -0.00661 -0.00661 -0.89963 D53 1.77438 0.00016 0.00000 0.00510 0.00506 1.77944 D54 -2.48899 0.00013 0.00000 0.00473 0.00471 -2.48428 D55 -0.41852 0.00011 0.00000 0.00630 0.00627 -0.41225 D56 0.00016 0.00000 0.00000 -0.00021 -0.00021 -0.00004 D57 -2.16344 0.00000 0.00000 0.00398 0.00401 -2.15944 D58 2.08753 0.00000 0.00000 0.00213 0.00214 2.08967 D59 -2.08717 0.00000 0.00000 -0.00258 -0.00260 -2.08977 D60 2.03240 0.00000 0.00000 0.00161 0.00162 2.03402 D61 0.00020 0.00000 0.00000 -0.00025 -0.00025 -0.00005 D62 2.16380 0.00000 0.00000 -0.00442 -0.00445 2.15935 D63 0.00019 0.00000 0.00000 -0.00023 -0.00023 -0.00004 D64 -2.03202 0.00000 0.00000 -0.00209 -0.00210 -2.03412 D65 0.45312 -0.00014 0.00000 -0.00689 -0.00686 0.44626 D66 -1.25968 -0.00019 0.00000 -0.01637 -0.01638 -1.27607 D67 -1.77467 -0.00016 0.00000 -0.00475 -0.00472 -1.77939 D68 0.41821 -0.00011 0.00000 -0.00593 -0.00591 0.41231 D69 2.48868 -0.00013 0.00000 -0.00436 -0.00433 2.48434 D70 -0.45298 0.00014 0.00000 0.00672 0.00670 -0.44629 D71 1.26002 0.00019 0.00000 0.01603 0.01604 1.27606 D72 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D73 -1.77233 -0.00001 0.00000 0.00483 0.00484 -1.76749 D74 1.98388 0.00049 0.00000 0.02163 0.02164 2.00552 D75 1.77242 0.00001 0.00000 -0.00514 -0.00515 1.76727 D76 0.00014 0.00000 0.00000 -0.00035 -0.00035 -0.00021 D77 -2.52683 0.00050 0.00000 0.01645 0.01644 -2.51039 D78 -1.98397 -0.00049 0.00000 -0.02149 -0.02150 -2.00547 D79 2.52693 -0.00050 0.00000 -0.01670 -0.01670 2.51024 D80 -0.00004 0.00000 0.00000 0.00010 0.00010 0.00005 D81 -1.92363 0.00006 0.00000 0.01620 0.01614 -1.90749 D82 2.69189 -0.00041 0.00000 0.00723 0.00720 2.69908 D83 0.07557 0.00013 0.00000 0.02398 0.02399 0.09956 D84 1.92367 -0.00006 0.00000 -0.01623 -0.01617 1.90750 D85 -0.07550 -0.00013 0.00000 -0.02413 -0.02414 -0.09965 D86 -2.69199 0.00041 0.00000 -0.00698 -0.00695 -2.69894 D87 -0.12088 -0.00025 0.00000 -0.03848 -0.03850 -0.15938 D88 -2.20381 -0.00038 0.00000 -0.03712 -0.03706 -2.24087 D89 1.96279 -0.00043 0.00000 -0.03486 -0.03482 1.92797 D90 0.12086 0.00025 0.00000 0.03853 0.03855 0.15941 D91 2.20379 0.00038 0.00000 0.03716 0.03711 2.24090 D92 -1.96282 0.00043 0.00000 0.03493 0.03489 -1.92793 D93 -0.48297 -0.00017 0.00000 0.00298 0.00311 -0.47986 D94 -1.57558 -0.00002 0.00000 -0.00400 -0.00400 -1.57958 D95 1.57550 0.00002 0.00000 0.00406 0.00406 1.57956 D96 0.48289 0.00017 0.00000 -0.00291 -0.00305 0.47984 D97 -2.59533 -0.00007 0.00000 0.00354 0.00360 -2.59173 D98 2.59524 0.00007 0.00000 -0.00344 -0.00351 2.59173 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043436 0.001800 NO RMS Displacement 0.008570 0.001200 NO Predicted change in Energy=-1.125212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721780 0.355159 0.046384 2 6 0 -2.721916 1.763211 0.046818 3 1 0 -2.156196 -0.184714 -0.710634 4 1 0 -2.156443 2.303657 -0.709875 5 6 0 -3.664345 2.423800 0.819647 6 1 0 -3.766437 3.503978 0.725486 7 6 0 -3.664150 -0.306064 0.818766 8 1 0 -3.766001 -1.386212 0.723981 9 6 0 -4.114569 1.837629 2.142114 10 1 0 -3.427678 2.200112 2.919553 11 1 0 -5.098019 2.242851 2.404344 12 6 0 -4.114425 0.279204 2.141626 13 1 0 -5.097786 -0.126364 2.403641 14 1 0 -3.427427 -0.083641 2.918799 15 6 0 -5.580909 1.753421 -0.298003 16 1 0 -5.301717 2.404535 -1.109550 17 6 0 -5.580729 0.364589 -0.298393 18 1 0 -5.301522 -0.285946 -1.110407 19 8 0 -6.661761 2.206722 0.454751 20 8 0 -6.661538 -0.089366 0.454073 21 6 0 -7.267859 1.058441 1.041751 22 1 0 -8.345445 1.058406 0.830518 23 1 0 -7.097664 1.058146 2.127215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408053 0.000000 3 H 1.088312 2.165222 0.000000 4 H 2.165221 1.088313 2.488372 0.000000 5 C 2.401175 1.386295 3.379441 2.151195 0.000000 6 H 3.386378 2.140534 4.273379 2.468424 1.089071 7 C 1.386309 2.401169 2.151213 3.379434 2.729864 8 H 2.140539 3.386374 2.468439 4.273378 3.812568 9 C 2.920559 2.517000 4.007901 3.490743 1.514998 10 H 3.486724 2.990249 4.525740 3.847013 2.125007 11 H 3.843159 3.381397 4.924478 4.284265 2.144628 12 C 2.516996 2.920545 3.490740 4.007888 2.559198 13 H 3.381410 3.843159 4.284282 4.924479 3.326729 14 H 2.990193 3.486673 3.846951 4.525691 3.278694 15 C 3.201306 2.879729 3.956677 3.492759 2.317706 16 H 3.491734 2.898940 4.093611 3.172170 2.530446 17 C 2.879679 3.201269 3.492721 3.956645 3.027026 18 H 2.899009 3.491788 3.172246 4.093653 3.707853 19 O 4.372471 3.985660 5.232323 4.654421 3.027337 20 O 3.985662 4.372473 4.654432 5.232324 3.928461 21 C 4.706612 4.706611 5.544852 5.544847 3.859902 22 H 5.721454 5.721452 6.498254 6.498247 4.876178 23 H 4.896163 4.896155 5.832340 5.832327 3.919492 6 7 8 9 10 6 H 0.000000 7 C 3.812557 0.000000 8 H 4.890191 1.089071 0.000000 9 C 2.214667 2.559209 3.539174 0.000000 10 H 2.574637 3.278741 4.218616 1.098919 0.000000 11 H 2.486386 3.326711 4.215209 1.095510 1.748515 12 C 3.539169 1.515007 2.214662 1.558425 2.183273 13 H 4.215220 2.144630 2.486389 2.211873 2.909968 14 H 4.218598 2.125006 2.574597 2.183273 2.283753 15 C 2.721082 3.026981 3.767709 2.848054 3.897255 16 H 2.633100 3.707745 4.482189 3.507709 4.448312 17 C 3.767724 2.317562 2.720990 3.205549 4.284851 18 H 4.482245 2.530434 2.633132 4.061689 5.092382 19 O 3.184191 3.928393 4.622454 3.077598 4.066274 20 O 4.622488 3.027258 3.184146 3.612457 4.666707 21 C 4.282596 3.859833 4.282559 3.429456 4.424538 22 H 5.192222 4.876109 5.192187 4.497531 5.463698 23 H 4.363944 3.919454 4.363934 3.083289 3.924370 11 12 13 14 15 11 H 0.000000 12 C 2.211874 0.000000 13 H 2.369215 1.095508 0.000000 14 H 2.910001 1.098918 1.748517 0.000000 15 C 2.788441 3.205570 3.326541 4.284868 0.000000 16 H 3.523505 4.061631 4.334692 5.092306 1.077269 17 C 3.326509 2.847987 2.788415 3.897171 1.388831 18 H 4.334709 3.507750 3.523565 4.448332 2.212933 19 O 2.499501 3.612450 3.418695 4.666713 1.392968 20 O 3.418682 3.077574 2.499501 4.066249 2.264782 21 C 2.822710 3.429443 2.822715 4.424542 2.263567 22 H 3.798107 4.497521 3.798116 5.463706 3.065822 23 H 2.340706 3.083289 2.340723 3.924400 2.943745 16 17 18 19 20 16 H 0.000000 17 C 2.212963 0.000000 18 H 2.690482 1.077274 0.000000 19 O 2.082280 2.264797 3.242431 0.000000 20 O 3.242464 1.392992 2.082278 2.296088 0.000000 21 C 3.210262 2.263587 3.210240 1.424946 1.424940 22 H 3.852300 3.065856 3.852264 2.072347 2.072350 23 H 3.938888 2.943753 3.938896 2.075180 2.075185 21 22 23 21 C 0.000000 22 H 1.098095 0.000000 23 H 1.098725 1.799550 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110572 -0.704063 -0.723615 2 6 0 2.110581 0.703990 -0.723653 3 1 0 2.650958 -1.244248 -1.498603 4 1 0 2.650968 1.244123 -1.498678 5 6 0 1.194082 1.364935 0.079463 6 1 0 1.089055 2.445093 -0.011662 7 6 0 1.193994 -1.364929 0.079499 8 1 0 1.088986 -2.445098 -0.011527 9 6 0 0.787444 0.779254 1.416191 10 1 0 1.499512 1.141926 2.170547 11 1 0 -0.186833 1.184667 1.710415 12 6 0 0.787427 -0.779171 1.416225 13 1 0 -0.186844 -1.184548 1.710507 14 1 0 1.499525 -1.141827 2.170558 15 6 0 -0.758189 0.694381 -0.974464 16 1 0 -0.505718 1.345195 -1.794957 17 6 0 -0.758151 -0.694450 -0.974390 18 1 0 -0.505802 -1.345287 -1.794909 19 8 0 -1.813714 1.148047 -0.186800 20 8 0 -1.813727 -1.148041 -0.186708 21 6 0 -2.400329 0.000027 0.420163 22 1 0 -3.484267 0.000032 0.244405 23 1 0 -2.194605 0.000077 1.499456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093569 1.0139472 0.9497365 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 650.6375142176 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Exo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000108 -0.002112 0.000024 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665583 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 -0.000044103 -0.000064748 0.000007287 2 6 -0.000036770 0.000063120 0.000006307 3 1 0.000015721 -0.000007430 0.000024505 4 1 0.000016158 0.000007158 0.000024948 5 6 0.000349472 -0.000043964 -0.000027465 6 1 -0.000033469 -0.000005867 0.000012435 7 6 0.000356731 0.000047842 -0.000025017 8 1 -0.000035773 0.000006276 0.000010562 9 6 -0.000000757 -0.000014596 0.000016724 10 1 0.000023551 -0.000003228 -0.000048550 11 1 -0.000009200 -0.000089588 0.000076285 12 6 -0.000000284 0.000013772 0.000014323 13 1 -0.000010468 0.000089385 0.000077376 14 1 0.000023825 0.000003200 -0.000048242 15 6 -0.000276658 -0.000243891 0.000055318 16 1 0.000049759 0.000006382 0.000044750 17 6 -0.000288668 0.000243049 0.000050881 18 1 0.000052640 -0.000006548 0.000047344 19 8 -0.000165148 -0.000157122 0.000210001 20 8 -0.000161759 0.000157575 0.000210414 21 6 -0.000090547 -0.000000108 -0.000599974 22 1 0.000070403 -0.000000515 -0.000028810 23 1 0.000195343 -0.000000152 -0.000111402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599974 RMS 0.000132718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322388 RMS 0.000061870 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03319 0.03726 Eigenvalues --- 0.04102 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06210 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16219 Eigenvalues --- 0.16905 0.18875 0.22983 0.23904 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29810 0.30385 Eigenvalues --- 0.30982 0.32066 0.33283 0.33972 0.35165 Eigenvalues --- 0.35185 0.36041 0.36144 0.38804 0.38926 Eigenvalues --- 0.40703 0.40972 0.43201 Eigenvectors required to have negative eigenvalues: R8 R11 D77 D79 D82 1 0.56349 0.56323 -0.17301 0.17297 0.14701 D86 R20 D75 D73 D12 1 -0.14697 -0.13290 -0.11389 0.11383 -0.10522 RFO step: Lambda0=2.379147405D-06 Lambda=-7.95487534D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186066 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R3 2.61974 -0.00006 0.00000 0.00039 0.00039 2.62013 R4 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R5 2.61972 -0.00006 0.00000 0.00046 0.00046 2.62018 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 2.86293 -0.00004 0.00000 0.00030 0.00030 2.86323 R8 4.37983 0.00024 0.00000 -0.00297 -0.00297 4.37686 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86319 R11 4.37956 0.00024 0.00000 -0.00179 -0.00179 4.37777 R12 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R13 2.07021 0.00002 0.00000 0.00002 0.00002 2.07023 R14 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R15 4.42329 0.00003 0.00000 0.01170 0.01170 4.43499 R16 2.07021 0.00002 0.00000 0.00004 0.00004 2.07024 R17 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R18 4.42333 0.00003 0.00000 0.01166 0.01166 4.43499 R19 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 R20 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R21 2.63233 -0.00001 0.00000 -0.00010 -0.00010 2.63223 R22 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R23 2.63237 -0.00001 0.00000 -0.00024 -0.00024 2.63214 R24 2.69276 -0.00032 0.00000 -0.00114 -0.00114 2.69162 R25 2.69275 -0.00032 0.00000 -0.00110 -0.00110 2.69164 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A2 2.06773 -0.00002 0.00000 -0.00017 -0.00018 2.06755 A3 2.09926 0.00001 0.00000 0.00007 0.00007 2.09933 A4 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A5 2.06775 -0.00002 0.00000 -0.00026 -0.00026 2.06749 A6 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A7 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08070 A8 2.09936 0.00002 0.00000 -0.00038 -0.00039 2.09897 A9 1.72693 0.00007 0.00000 0.00058 0.00058 1.72751 A10 2.01680 -0.00001 0.00000 -0.00044 -0.00044 2.01637 A11 1.73926 -0.00002 0.00000 0.00049 0.00049 1.73975 A12 1.63412 -0.00007 0.00000 0.00096 0.00096 1.63508 A13 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A14 2.09932 0.00002 0.00000 -0.00026 -0.00026 2.09906 A15 1.72699 0.00007 0.00000 0.00033 0.00033 1.72733 A16 2.01678 -0.00001 0.00000 -0.00038 -0.00038 2.01641 A17 1.73931 -0.00002 0.00000 0.00045 0.00045 1.73975 A18 1.63417 -0.00006 0.00000 0.00072 0.00072 1.63489 A19 1.87987 -0.00001 0.00000 -0.00023 -0.00023 1.87964 A20 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A21 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A22 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A23 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A24 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A25 2.15478 0.00002 0.00000 0.00103 0.00102 2.15580 A26 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A27 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A28 1.87986 -0.00001 0.00000 -0.00018 -0.00019 1.87967 A29 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A30 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A31 1.84396 0.00003 0.00000 0.00035 0.00035 1.84431 A32 2.15476 0.00002 0.00000 0.00109 0.00109 2.15585 A33 1.54494 -0.00007 0.00000 -0.00011 -0.00011 1.54482 A34 1.86426 -0.00001 0.00000 0.00009 0.00009 1.86435 A35 1.86181 0.00011 0.00000 0.00304 0.00304 1.86484 A36 2.21952 0.00003 0.00000 -0.00112 -0.00112 2.21840 A37 1.99490 -0.00001 0.00000 -0.00022 -0.00022 1.99468 A38 1.90252 -0.00002 0.00000 -0.00033 -0.00033 1.90219 A39 1.86434 -0.00002 0.00000 -0.00019 -0.00019 1.86416 A40 1.54506 -0.00007 0.00000 -0.00052 -0.00052 1.54453 A41 1.86184 0.00011 0.00000 0.00296 0.00296 1.86480 A42 2.21945 0.00003 0.00000 -0.00091 -0.00091 2.21854 A43 1.90248 -0.00002 0.00000 -0.00019 -0.00019 1.90229 A44 1.99486 -0.00001 0.00000 -0.00009 -0.00009 1.99478 A45 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A46 1.86547 -0.00006 0.00000 -0.00002 -0.00002 1.86545 A47 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A48 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91618 A49 1.91910 -0.00013 0.00000 -0.00109 -0.00109 1.91801 A50 1.91580 -0.00001 0.00000 0.00036 0.00036 1.91616 A51 1.91911 -0.00013 0.00000 -0.00114 -0.00114 1.91798 A52 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A53 1.06129 -0.00005 0.00000 -0.00403 -0.00402 1.05726 A54 1.82261 0.00011 0.00000 0.00109 0.00109 1.82370 A55 1.82260 0.00011 0.00000 0.00106 0.00106 1.82366 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.89926 0.00001 0.00000 0.00066 0.00066 2.89992 D3 -2.89919 -0.00001 0.00000 -0.00085 -0.00085 -2.90003 D4 0.00006 0.00000 0.00000 -0.00018 -0.00018 -0.00012 D5 2.99623 0.00000 0.00000 0.00057 0.00057 2.99680 D6 -0.59885 0.00001 0.00000 -0.00116 -0.00116 -0.60001 D7 1.13892 -0.00002 0.00000 -0.00016 -0.00016 1.13875 D8 0.09834 -0.00001 0.00000 -0.00030 -0.00030 0.09803 D9 2.78644 0.00000 0.00000 -0.00203 -0.00203 2.78441 D10 -1.75898 -0.00003 0.00000 -0.00104 -0.00104 -1.76001 D11 -2.99617 0.00000 0.00000 -0.00078 -0.00078 -2.99695 D12 0.59874 -0.00001 0.00000 0.00154 0.00154 0.60028 D13 -1.13895 0.00002 0.00000 0.00014 0.00014 -1.13881 D14 -0.09823 0.00001 0.00000 -0.00008 -0.00008 -0.09831 D15 -2.78650 0.00000 0.00000 0.00224 0.00224 -2.78426 D16 1.75900 0.00003 0.00000 0.00084 0.00084 1.75984 D17 1.53828 -0.00002 0.00000 -0.00144 -0.00144 1.53684 D18 -2.74848 0.00001 0.00000 -0.00080 -0.00080 -2.74927 D19 -0.56712 0.00000 0.00000 -0.00153 -0.00153 -0.56865 D20 -1.16582 -0.00002 0.00000 0.00071 0.00071 -1.16512 D21 0.83061 0.00001 0.00000 0.00135 0.00135 0.83196 D22 3.01197 -0.00001 0.00000 0.00062 0.00062 3.01259 D23 -2.95489 0.00003 0.00000 -0.00025 -0.00025 -2.95514 D24 -0.95846 0.00006 0.00000 0.00039 0.00039 -0.95807 D25 1.22290 0.00005 0.00000 -0.00034 -0.00034 1.22256 D26 -1.25774 0.00000 0.00000 0.00128 0.00128 -1.25645 D27 0.98633 0.00000 0.00000 0.00006 0.00006 0.98640 D28 3.01904 0.00002 0.00000 0.00121 0.00121 3.02025 D29 0.86934 0.00001 0.00000 0.00152 0.00152 0.87086 D30 3.11341 0.00001 0.00000 0.00031 0.00031 3.11371 D31 -1.13707 0.00003 0.00000 0.00145 0.00145 -1.13562 D32 2.90604 -0.00002 0.00000 0.00136 0.00136 2.90740 D33 -1.13308 -0.00002 0.00000 0.00015 0.00015 -1.13294 D34 0.89963 0.00000 0.00000 0.00129 0.00129 0.90092 D35 0.56722 0.00000 0.00000 0.00105 0.00105 0.56827 D36 2.74857 -0.00001 0.00000 0.00033 0.00032 2.74890 D37 -1.53818 0.00002 0.00000 0.00096 0.00096 -1.53722 D38 -3.01203 0.00001 0.00000 -0.00053 -0.00053 -3.01256 D39 -0.83067 -0.00001 0.00000 -0.00125 -0.00126 -0.83193 D40 1.16576 0.00002 0.00000 -0.00062 -0.00062 1.16514 D41 -1.22289 -0.00005 0.00000 0.00027 0.00027 -1.22262 D42 0.95847 -0.00006 0.00000 -0.00045 -0.00046 0.95801 D43 2.95490 -0.00003 0.00000 0.00018 0.00017 2.95507 D44 -0.98631 0.00000 0.00000 -0.00004 -0.00004 -0.98635 D45 1.25775 0.00000 0.00000 -0.00124 -0.00124 1.25651 D46 -3.01903 -0.00002 0.00000 -0.00117 -0.00117 -3.02020 D47 -3.11341 -0.00001 0.00000 -0.00024 -0.00024 -3.11366 D48 -0.86935 -0.00001 0.00000 -0.00145 -0.00145 -0.87080 D49 1.13706 -0.00003 0.00000 -0.00137 -0.00137 1.13568 D50 1.13309 0.00002 0.00000 -0.00009 -0.00009 1.13300 D51 -2.90604 0.00002 0.00000 -0.00129 -0.00129 -2.90733 D52 -0.89963 0.00000 0.00000 -0.00122 -0.00122 -0.90085 D53 1.77944 -0.00005 0.00000 -0.00557 -0.00557 1.77388 D54 -2.48428 -0.00004 0.00000 -0.00533 -0.00533 -2.48961 D55 -0.41225 -0.00004 0.00000 -0.00522 -0.00522 -0.41747 D56 -0.00004 0.00000 0.00000 0.00025 0.00025 0.00020 D57 -2.15944 0.00001 0.00000 0.00020 0.00020 -2.15924 D58 2.08967 -0.00001 0.00000 0.00008 0.00008 2.08976 D59 -2.08977 0.00001 0.00000 0.00045 0.00045 -2.08932 D60 2.03402 0.00002 0.00000 0.00040 0.00040 2.03442 D61 -0.00005 0.00000 0.00000 0.00028 0.00028 0.00023 D62 2.15935 -0.00001 0.00000 0.00030 0.00030 2.15965 D63 -0.00004 0.00000 0.00000 0.00025 0.00025 0.00020 D64 -2.03412 -0.00002 0.00000 0.00013 0.00013 -2.03399 D65 0.44626 0.00004 0.00000 0.00518 0.00518 0.45144 D66 -1.27607 -0.00002 0.00000 0.00523 0.00523 -1.27084 D67 -1.77939 0.00005 0.00000 0.00520 0.00520 -1.77419 D68 0.41231 0.00004 0.00000 0.00484 0.00485 0.41715 D69 2.48434 0.00004 0.00000 0.00494 0.00493 2.48928 D70 -0.44629 -0.00004 0.00000 -0.00501 -0.00501 -0.45130 D71 1.27606 0.00002 0.00000 -0.00501 -0.00501 1.27105 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D73 -1.76749 0.00010 0.00000 0.00127 0.00127 -1.76622 D74 2.00552 0.00011 0.00000 0.00326 0.00326 2.00877 D75 1.76727 -0.00010 0.00000 -0.00059 -0.00059 1.76668 D76 -0.00021 0.00000 0.00000 0.00068 0.00068 0.00047 D77 -2.51039 0.00001 0.00000 0.00267 0.00267 -2.50772 D78 -2.00547 -0.00011 0.00000 -0.00343 -0.00343 -2.00890 D79 2.51024 -0.00001 0.00000 -0.00216 -0.00216 2.50808 D80 0.00005 0.00000 0.00000 -0.00017 -0.00017 -0.00012 D81 -1.90749 -0.00008 0.00000 -0.00186 -0.00187 -1.90936 D82 2.69908 -0.00005 0.00000 -0.00313 -0.00313 2.69595 D83 0.09956 -0.00005 0.00000 -0.00034 -0.00034 0.09922 D84 1.90750 0.00008 0.00000 0.00184 0.00184 1.90934 D85 -0.09965 0.00005 0.00000 0.00062 0.00062 -0.09903 D86 -2.69894 0.00004 0.00000 0.00265 0.00265 -2.69629 D87 -0.15938 0.00006 0.00000 0.00063 0.00063 -0.15875 D88 -2.24087 -0.00002 0.00000 -0.00042 -0.00042 -2.24130 D89 1.92797 -0.00007 0.00000 -0.00096 -0.00096 1.92701 D90 0.15941 -0.00006 0.00000 -0.00073 -0.00073 0.15868 D91 2.24090 0.00002 0.00000 0.00034 0.00034 2.24124 D92 -1.92793 0.00007 0.00000 0.00082 0.00082 -1.92711 D93 -0.47986 -0.00003 0.00000 -0.00166 -0.00166 -0.48151 D94 -1.57958 -0.00002 0.00000 0.00221 0.00221 -1.57737 D95 1.57956 0.00001 0.00000 -0.00218 -0.00218 1.57738 D96 0.47984 0.00003 0.00000 0.00169 0.00169 0.48153 D97 -2.59173 -0.00001 0.00000 -0.00195 -0.00195 -2.59368 D98 2.59173 0.00001 0.00000 0.00192 0.00191 2.59365 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009825 0.001800 NO RMS Displacement 0.001860 0.001200 NO Predicted change in Energy=-2.787782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721991 0.355299 0.045638 2 6 0 -2.722187 1.763088 0.046035 3 1 0 -2.156260 -0.184838 -0.711068 4 1 0 -2.156612 2.303817 -0.710361 5 6 0 -3.664663 2.423451 0.819440 6 1 0 -3.766495 3.503720 0.725954 7 6 0 -3.664141 -0.305828 0.818738 8 1 0 -3.765757 -1.386053 0.724530 9 6 0 -4.112474 1.837465 2.142988 10 1 0 -3.424058 2.200231 2.918885 11 1 0 -5.095749 2.241853 2.407197 12 6 0 -4.112327 0.279271 2.142528 13 1 0 -5.095583 -0.125466 2.406298 14 1 0 -3.424018 -0.083818 2.918374 15 6 0 -5.580938 1.753658 -0.295795 16 1 0 -5.301653 2.403849 -1.108077 17 6 0 -5.580939 0.364467 -0.296293 18 1 0 -5.301303 -0.285260 -1.108812 19 8 0 -6.663731 2.206590 0.454290 20 8 0 -6.663568 -0.089112 0.453544 21 6 0 -7.271185 1.058515 1.038818 22 1 0 -8.348234 1.058496 0.825318 23 1 0 -7.102446 1.058157 2.124433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 H 1.088303 2.165155 0.000000 4 H 2.165158 1.088300 2.488655 0.000000 5 C 2.400970 1.386541 3.379483 2.151470 0.000000 6 H 3.386204 2.140717 4.273564 2.468703 1.089078 7 C 1.386513 2.400992 2.151429 3.379502 2.729279 8 H 2.140711 3.386219 2.468671 4.273570 3.812027 9 C 2.920468 2.517070 4.007757 3.490627 1.515154 10 H 3.486003 2.989479 4.524646 3.845591 2.124944 11 H 3.843277 3.382026 4.924734 4.285036 2.145217 12 C 2.517094 2.920528 3.490645 4.007815 2.558999 13 H 3.381979 3.843239 4.284986 4.924685 3.326053 14 H 2.989695 3.486253 3.845811 4.524912 3.278694 15 C 3.200869 2.879131 3.957100 3.492929 2.316135 16 H 3.490311 2.897619 4.092971 3.171667 2.528921 17 C 2.879337 3.200905 3.493164 3.957088 3.025952 18 H 2.897571 3.490163 3.171684 4.092819 3.705923 19 O 4.373967 3.987372 5.233954 4.656178 3.028988 20 O 3.987470 4.373922 4.656319 5.233874 3.929413 21 C 4.709149 4.709079 5.547115 5.547005 3.862405 22 H 5.723373 5.723298 6.499762 6.499641 4.878419 23 H 4.899365 4.899319 5.835225 5.835152 3.922420 6 7 8 9 10 6 H 0.000000 7 C 3.812052 0.000000 8 H 4.889773 1.089076 0.000000 9 C 2.214518 2.558974 3.538828 0.000000 10 H 2.573964 3.278504 4.218220 1.098877 0.000000 11 H 2.487128 3.326166 4.214492 1.095521 1.748744 12 C 3.538835 1.515134 2.214527 1.558194 2.183239 13 H 4.214382 2.145205 2.487138 2.211093 2.909571 14 H 4.218344 2.124952 2.574015 2.183237 2.284049 15 C 2.720091 3.026181 3.767456 2.847994 3.896886 16 H 2.632508 3.706266 4.481159 3.507758 4.447836 17 C 3.767241 2.316614 2.720530 3.205652 4.284802 18 H 4.480890 2.529065 2.632639 4.061216 5.091567 19 O 3.185957 3.929708 4.623674 3.081699 4.070596 20 O 4.623384 3.029339 3.186346 3.615799 4.670484 21 C 4.284829 3.862724 4.285174 3.435609 4.431540 22 H 5.194355 4.878745 5.194716 4.503855 5.471205 23 H 4.366358 3.922657 4.366621 3.089918 3.932686 11 12 13 14 15 11 H 0.000000 12 C 2.211085 0.000000 13 H 2.367319 1.095526 0.000000 14 H 2.909421 1.098881 1.748738 0.000000 15 C 2.789248 3.205628 3.326857 4.284799 0.000000 16 H 3.525024 4.061375 4.334828 5.091788 1.077289 17 C 3.326987 2.848144 2.789194 3.897095 1.389190 18 H 4.334844 3.507644 3.524748 4.447809 2.212776 19 O 2.504727 3.615850 3.421682 4.670484 1.392916 20 O 3.421727 3.081754 2.504625 4.070639 2.264817 21 C 2.829358 3.435663 2.829321 4.431518 2.263039 22 H 3.805434 4.503903 3.805392 5.471167 3.065627 23 H 2.346896 3.089952 2.346894 3.932592 2.942143 16 17 18 19 20 16 H 0.000000 17 C 2.212707 0.000000 18 H 2.689109 1.077278 0.000000 19 O 2.082104 2.264780 3.241730 0.000000 20 O 3.241655 1.392866 2.082113 2.295702 0.000000 21 C 3.209071 2.262998 3.209125 1.424341 1.424357 22 H 3.850929 3.065553 3.851017 2.072036 2.072033 23 H 3.937368 2.942126 3.937354 2.073824 2.073816 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098651 1.799914 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110262 -0.703661 -0.725866 2 6 0 2.110128 0.704128 -0.725651 3 1 0 2.650340 -1.243920 -1.501005 4 1 0 2.650098 1.244735 -1.500618 5 6 0 1.194079 1.364630 0.078767 6 1 0 1.089214 2.444891 -0.011403 7 6 0 1.194484 -1.364649 0.078411 8 1 0 1.089736 -2.444882 -0.012199 9 6 0 0.790784 0.778836 1.416635 10 1 0 1.504787 1.141678 2.169016 11 1 0 -0.183087 1.183297 1.713542 12 6 0 0.790862 -0.779358 1.416378 13 1 0 -0.183032 -1.184022 1.712953 14 1 0 1.504731 -1.142371 2.168809 15 6 0 -0.758460 0.694763 -0.971638 16 1 0 -0.506487 1.344837 -1.792897 17 6 0 -0.758525 -0.694427 -0.971951 18 1 0 -0.506253 -1.344273 -1.793284 19 8 0 -1.815534 1.147837 -0.185805 20 8 0 -1.815475 -1.147865 -0.186250 21 6 0 -2.403130 -0.000137 0.418874 22 1 0 -3.486720 -0.000142 0.241530 23 1 0 -2.198162 -0.000358 1.498235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100648 1.0129581 0.9488544 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 650.5604164923 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Exo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000105 -0.000344 -0.000025 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668683 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 -0.000027415 -0.000052027 0.000003184 2 6 -0.000038631 0.000053561 0.000006520 3 1 0.000005085 -0.000004211 0.000008348 4 1 0.000004672 0.000004640 0.000007845 5 6 0.000111435 -0.000011712 0.000024941 6 1 -0.000030383 -0.000006170 -0.000015229 7 6 0.000096653 0.000008686 0.000021430 8 1 -0.000026332 0.000005496 -0.000012983 9 6 -0.000006665 0.000002681 -0.000038203 10 1 0.000012316 0.000000464 -0.000006236 11 1 0.000002366 -0.000010181 0.000047660 12 6 -0.000006146 -0.000001871 -0.000033410 13 1 0.000004477 0.000010466 0.000046095 14 1 0.000011843 -0.000000156 -0.000006545 15 6 -0.000064504 -0.000132015 -0.000037879 16 1 0.000025655 0.000017761 0.000033894 17 6 -0.000043600 0.000129966 -0.000030981 18 1 0.000020727 -0.000017833 0.000029613 19 8 0.000014095 0.000070484 -0.000019444 20 8 0.000010252 -0.000069629 -0.000021322 21 6 -0.000095679 0.000000709 -0.000003148 22 1 0.000003130 0.000000777 -0.000014771 23 1 0.000016651 0.000000117 0.000010619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132015 RMS 0.000039593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049876 RMS 0.000012933 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00053 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02906 0.03107 0.03310 0.03319 0.03726 Eigenvalues --- 0.04103 0.04285 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15478 0.16191 Eigenvalues --- 0.16906 0.18892 0.23026 0.23904 0.25516 Eigenvalues --- 0.26022 0.27566 0.28223 0.29802 0.30385 Eigenvalues --- 0.30981 0.32064 0.33287 0.33983 0.35165 Eigenvalues --- 0.35185 0.36041 0.36145 0.38804 0.38926 Eigenvalues --- 0.40703 0.40979 0.43195 Eigenvectors required to have negative eigenvalues: R11 R8 D79 D77 D86 1 0.56856 0.56479 0.17009 -0.16838 -0.14672 D82 R20 D73 D75 D6 1 0.14511 -0.13201 0.11895 -0.11668 0.10523 RFO step: Lambda0=2.269065518D-07 Lambda=-1.02977682D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123891 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R2 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R3 2.62013 -0.00004 0.00000 0.00033 0.00033 2.62046 R4 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R5 2.62018 -0.00004 0.00000 0.00002 0.00002 2.62021 R6 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R7 2.86323 -0.00001 0.00000 -0.00017 -0.00017 2.86306 R8 4.37686 0.00004 0.00000 0.00082 0.00082 4.37768 R9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 2.86319 -0.00001 0.00000 0.00005 0.00005 2.86324 R11 4.37777 0.00004 0.00000 -0.00413 -0.00413 4.37364 R12 2.07658 0.00000 0.00000 0.00004 0.00004 2.07662 R13 2.07023 0.00002 0.00000 0.00006 0.00006 2.07029 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 4.43499 0.00001 0.00000 0.00879 0.00879 4.44378 R16 2.07024 0.00002 0.00000 0.00000 0.00000 2.07025 R17 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 R18 4.43499 0.00002 0.00000 0.00897 0.00897 4.44396 R19 2.03578 -0.00001 0.00000 -0.00008 -0.00008 2.03570 R20 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R21 2.63223 0.00002 0.00000 -0.00022 -0.00022 2.63201 R22 2.03576 -0.00001 0.00000 0.00004 0.00004 2.03580 R23 2.63214 0.00002 0.00000 0.00031 0.00031 2.63245 R24 2.69162 0.00003 0.00000 0.00042 0.00042 2.69204 R25 2.69164 0.00004 0.00000 0.00025 0.00025 2.69189 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 A1 2.09045 0.00001 0.00000 0.00011 0.00011 2.09056 A2 2.06755 0.00000 0.00000 -0.00030 -0.00030 2.06725 A3 2.09933 0.00000 0.00000 0.00012 0.00012 2.09945 A4 2.09046 0.00000 0.00000 0.00006 0.00006 2.09052 A5 2.06749 0.00000 0.00000 0.00007 0.00007 2.06755 A6 2.09936 0.00000 0.00000 -0.00004 -0.00004 2.09932 A7 2.08070 0.00000 0.00000 0.00024 0.00024 2.08093 A8 2.09897 0.00000 0.00000 -0.00007 -0.00008 2.09890 A9 1.72751 0.00000 0.00000 -0.00055 -0.00055 1.72696 A10 2.01637 0.00000 0.00000 0.00015 0.00015 2.01651 A11 1.73975 -0.00001 0.00000 -0.00051 -0.00051 1.73924 A12 1.63508 0.00000 0.00000 0.00036 0.00036 1.63545 A13 2.08073 0.00000 0.00000 0.00005 0.00005 2.08078 A14 2.09906 0.00000 0.00000 -0.00060 -0.00060 2.09846 A15 1.72733 0.00000 0.00000 0.00044 0.00044 1.72777 A16 2.01641 0.00000 0.00000 -0.00009 -0.00009 2.01632 A17 1.73975 -0.00001 0.00000 -0.00047 -0.00047 1.73928 A18 1.63489 0.00000 0.00000 0.00146 0.00146 1.63635 A19 1.87964 -0.00001 0.00000 -0.00016 -0.00016 1.87948 A20 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A21 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A22 1.84433 0.00000 0.00000 -0.00014 -0.00014 1.84420 A23 1.90739 0.00000 0.00000 -0.00013 -0.00012 1.90726 A24 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A25 2.15580 0.00001 0.00000 0.00022 0.00022 2.15602 A26 1.96758 0.00000 0.00000 -0.00003 -0.00003 1.96755 A27 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A28 1.87967 -0.00001 0.00000 -0.00035 -0.00035 1.87932 A29 1.94904 -0.00001 0.00000 -0.00016 -0.00017 1.94887 A30 1.90738 0.00000 0.00000 -0.00009 -0.00009 1.90729 A31 1.84431 0.00000 0.00000 -0.00002 -0.00001 1.84430 A32 2.15585 0.00001 0.00000 -0.00010 -0.00010 2.15574 A33 1.54482 -0.00002 0.00000 -0.00133 -0.00133 1.54350 A34 1.86435 0.00000 0.00000 -0.00049 -0.00049 1.86386 A35 1.86484 0.00000 0.00000 0.00060 0.00059 1.86544 A36 2.21840 0.00001 0.00000 0.00039 0.00039 2.21878 A37 1.99468 -0.00002 0.00000 0.00006 0.00006 1.99475 A38 1.90219 0.00002 0.00000 0.00036 0.00036 1.90255 A39 1.86416 0.00000 0.00000 0.00061 0.00061 1.86476 A40 1.54453 -0.00002 0.00000 0.00030 0.00030 1.54484 A41 1.86480 0.00000 0.00000 0.00086 0.00086 1.86566 A42 2.21854 0.00001 0.00000 -0.00044 -0.00044 2.21810 A43 1.90229 0.00002 0.00000 -0.00017 -0.00017 1.90211 A44 1.99478 -0.00002 0.00000 -0.00046 -0.00046 1.99431 A45 1.86546 -0.00002 0.00000 -0.00004 -0.00004 1.86543 A46 1.86545 -0.00001 0.00000 0.00006 0.00006 1.86551 A47 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A48 1.91618 0.00000 0.00000 -0.00009 -0.00009 1.91609 A49 1.91801 -0.00001 0.00000 -0.00018 -0.00018 1.91783 A50 1.91616 0.00000 0.00000 0.00005 0.00004 1.91620 A51 1.91798 -0.00001 0.00000 -0.00001 -0.00001 1.91797 A52 1.92068 0.00002 0.00000 0.00021 0.00021 1.92090 A53 1.05726 -0.00001 0.00000 -0.00250 -0.00250 1.05477 A54 1.82370 0.00001 0.00000 -0.00034 -0.00035 1.82335 A55 1.82366 0.00001 0.00000 -0.00009 -0.00009 1.82357 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.89992 0.00000 0.00000 0.00040 0.00040 2.90031 D3 -2.90003 0.00000 0.00000 0.00027 0.00027 -2.89976 D4 -0.00012 0.00000 0.00000 0.00066 0.00066 0.00055 D5 2.99680 -0.00001 0.00000 -0.00012 -0.00013 2.99667 D6 -0.60001 0.00000 0.00000 -0.00171 -0.00171 -0.60172 D7 1.13875 0.00000 0.00000 0.00014 0.00014 1.13889 D8 0.09803 -0.00001 0.00000 0.00015 0.00014 0.09818 D9 2.78441 0.00000 0.00000 -0.00144 -0.00144 2.78297 D10 -1.76001 0.00000 0.00000 0.00041 0.00041 -1.75960 D11 -2.99695 0.00001 0.00000 0.00098 0.00098 -2.99597 D12 0.60028 0.00000 0.00000 0.00018 0.00018 0.60046 D13 -1.13881 0.00000 0.00000 0.00011 0.00011 -1.13870 D14 -0.09831 0.00001 0.00000 0.00139 0.00139 -0.09692 D15 -2.78426 0.00000 0.00000 0.00059 0.00059 -2.78367 D16 1.75984 0.00000 0.00000 0.00052 0.00052 1.76036 D17 1.53684 0.00000 0.00000 -0.00016 -0.00016 1.53668 D18 -2.74927 0.00000 0.00000 -0.00008 -0.00008 -2.74935 D19 -0.56865 0.00000 0.00000 0.00016 0.00016 -0.56848 D20 -1.16512 -0.00001 0.00000 -0.00096 -0.00096 -1.16607 D21 0.83196 -0.00001 0.00000 -0.00088 -0.00088 0.83108 D22 3.01259 -0.00001 0.00000 -0.00064 -0.00064 3.01195 D23 -2.95514 0.00000 0.00000 -0.00059 -0.00059 -2.95574 D24 -0.95807 0.00000 0.00000 -0.00052 -0.00052 -0.95858 D25 1.22256 0.00000 0.00000 -0.00027 -0.00027 1.22228 D26 -1.25645 0.00000 0.00000 0.00019 0.00019 -1.25626 D27 0.98640 0.00000 0.00000 0.00002 0.00002 0.98642 D28 3.02025 0.00002 0.00000 0.00049 0.00048 3.02074 D29 0.87086 -0.00001 0.00000 0.00013 0.00013 0.87099 D30 3.11371 0.00000 0.00000 -0.00004 -0.00004 3.11367 D31 -1.13562 0.00002 0.00000 0.00042 0.00042 -1.13519 D32 2.90740 -0.00001 0.00000 0.00028 0.00028 2.90768 D33 -1.13294 0.00000 0.00000 0.00011 0.00011 -1.13283 D34 0.90092 0.00002 0.00000 0.00057 0.00058 0.90149 D35 0.56827 0.00000 0.00000 0.00198 0.00198 0.57025 D36 2.74890 0.00000 0.00000 0.00223 0.00223 2.75113 D37 -1.53722 0.00000 0.00000 0.00235 0.00235 -1.53487 D38 -3.01256 0.00001 0.00000 0.00049 0.00049 -3.01207 D39 -0.83193 0.00001 0.00000 0.00074 0.00074 -0.83119 D40 1.16514 0.00001 0.00000 0.00086 0.00086 1.16600 D41 -1.22262 0.00000 0.00000 0.00068 0.00068 -1.22194 D42 0.95801 0.00000 0.00000 0.00094 0.00093 0.95894 D43 2.95507 0.00000 0.00000 0.00106 0.00106 2.95613 D44 -0.98635 0.00000 0.00000 -0.00024 -0.00024 -0.98660 D45 1.25651 0.00000 0.00000 -0.00047 -0.00047 1.25603 D46 -3.02020 -0.00002 0.00000 -0.00077 -0.00077 -3.02097 D47 -3.11366 0.00000 0.00000 -0.00029 -0.00029 -3.11395 D48 -0.87080 0.00001 0.00000 -0.00052 -0.00052 -0.87132 D49 1.13568 -0.00002 0.00000 -0.00082 -0.00082 1.13487 D50 1.13300 0.00000 0.00000 -0.00045 -0.00045 1.13254 D51 -2.90733 0.00000 0.00000 -0.00068 -0.00068 -2.90802 D52 -0.90085 -0.00002 0.00000 -0.00098 -0.00098 -0.90183 D53 1.77388 -0.00001 0.00000 -0.00250 -0.00250 1.77138 D54 -2.48961 -0.00001 0.00000 -0.00245 -0.00245 -2.49206 D55 -0.41747 -0.00001 0.00000 -0.00275 -0.00275 -0.42022 D56 0.00020 0.00000 0.00000 -0.00115 -0.00115 -0.00095 D57 -2.15924 -0.00001 0.00000 -0.00185 -0.00185 -2.16109 D58 2.08976 -0.00001 0.00000 -0.00168 -0.00168 2.08808 D59 -2.08932 0.00001 0.00000 -0.00081 -0.00081 -2.09013 D60 2.03442 0.00000 0.00000 -0.00151 -0.00151 2.03291 D61 0.00023 0.00000 0.00000 -0.00133 -0.00133 -0.00110 D62 2.15965 0.00001 0.00000 -0.00049 -0.00049 2.15916 D63 0.00020 0.00000 0.00000 -0.00119 -0.00119 -0.00098 D64 -2.03399 0.00000 0.00000 -0.00101 -0.00101 -2.03500 D65 0.45144 0.00001 0.00000 0.00327 0.00327 0.45471 D66 -1.27084 0.00001 0.00000 0.00362 0.00362 -1.26722 D67 -1.77419 0.00001 0.00000 0.00423 0.00423 -1.76995 D68 0.41715 0.00001 0.00000 0.00455 0.00455 0.42170 D69 2.48928 0.00001 0.00000 0.00434 0.00434 2.49362 D70 -0.45130 -0.00001 0.00000 -0.00407 -0.00407 -0.45536 D71 1.27105 -0.00001 0.00000 -0.00486 -0.00486 1.26619 D72 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D73 -1.76622 0.00002 0.00000 -0.00065 -0.00065 -1.76687 D74 2.00877 0.00001 0.00000 0.00130 0.00130 2.01007 D75 1.76668 -0.00002 0.00000 -0.00195 -0.00195 1.76473 D76 0.00047 0.00000 0.00000 -0.00266 -0.00266 -0.00219 D77 -2.50772 -0.00002 0.00000 -0.00071 -0.00071 -2.50843 D78 -2.00890 -0.00001 0.00000 -0.00056 -0.00056 -2.00946 D79 2.50808 0.00001 0.00000 -0.00127 -0.00127 2.50681 D80 -0.00012 0.00000 0.00000 0.00068 0.00068 0.00056 D81 -1.90936 -0.00001 0.00000 -0.00117 -0.00117 -1.91052 D82 2.69595 0.00002 0.00000 0.00005 0.00005 2.69600 D83 0.09922 0.00000 0.00000 -0.00125 -0.00125 0.09797 D84 1.90934 0.00001 0.00000 0.00124 0.00124 1.91058 D85 -0.09903 0.00000 0.00000 0.00017 0.00017 -0.09886 D86 -2.69629 -0.00002 0.00000 0.00185 0.00185 -2.69444 D87 -0.15875 0.00000 0.00000 0.00135 0.00135 -0.15739 D88 -2.24130 0.00000 0.00000 0.00135 0.00135 -2.23995 D89 1.92701 -0.00002 0.00000 0.00125 0.00125 1.92826 D90 0.15868 0.00000 0.00000 -0.00094 -0.00094 0.15774 D91 2.24124 0.00000 0.00000 -0.00101 -0.00101 2.24023 D92 -1.92711 0.00002 0.00000 -0.00073 -0.00073 -1.92783 D93 -0.48151 0.00001 0.00000 -0.00131 -0.00131 -0.48283 D94 -1.57737 0.00001 0.00000 0.00136 0.00136 -1.57601 D95 1.57738 -0.00001 0.00000 -0.00142 -0.00142 1.57597 D96 0.48153 -0.00001 0.00000 0.00126 0.00126 0.48279 D97 -2.59368 0.00000 0.00000 -0.00123 -0.00123 -2.59491 D98 2.59365 0.00000 0.00000 0.00145 0.00145 2.59509 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006737 0.001800 NO RMS Displacement 0.001239 0.001200 NO Predicted change in Energy=-4.014322D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722594 0.355259 0.045292 2 6 0 -2.722460 1.763016 0.045875 3 1 0 -2.157128 -0.185012 -0.711502 4 1 0 -2.156873 2.303769 -0.710501 5 6 0 -3.664352 2.423585 0.819839 6 1 0 -3.766746 3.503758 0.726006 7 6 0 -3.665278 -0.305469 0.818393 8 1 0 -3.767505 -1.385633 0.724186 9 6 0 -4.111368 1.837672 2.143586 10 1 0 -3.422196 2.200285 2.918916 11 1 0 -5.094400 2.241900 2.409069 12 6 0 -4.111188 0.279514 2.143033 13 1 0 -5.093855 -0.125090 2.409191 14 1 0 -3.421095 -0.083509 2.917326 15 6 0 -5.581069 1.753443 -0.295330 16 1 0 -5.300693 2.403855 -1.107002 17 6 0 -5.580347 0.364228 -0.295431 18 1 0 -5.300913 -0.285222 -1.108267 19 8 0 -6.664239 2.206464 0.453944 20 8 0 -6.663808 -0.089528 0.453406 21 6 0 -7.272791 1.058170 1.037442 22 1 0 -8.349404 1.058076 0.821769 23 1 0 -7.106011 1.058023 2.123365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407757 0.000000 3 H 1.088293 2.165186 0.000000 4 H 2.165169 1.088305 2.488781 0.000000 5 C 2.401001 1.386554 3.379572 2.151463 0.000000 6 H 3.386248 2.140863 4.273678 2.468850 1.089065 7 C 1.386686 2.400899 2.151651 3.379486 2.729055 8 H 2.140897 3.386180 2.469009 4.273658 3.811815 9 C 2.920459 2.516949 4.007721 3.490432 1.515066 10 H 3.485868 2.989180 4.524375 3.845051 2.124765 11 H 3.843478 3.382324 4.924980 4.285395 2.145623 12 C 2.516833 2.920174 3.490345 4.007445 2.558817 13 H 3.382548 3.843660 4.285637 4.925211 3.326450 14 H 2.988143 3.484677 3.843996 4.523105 3.277826 15 C 3.200285 2.878916 3.956537 3.492899 2.316570 16 H 3.488714 2.896047 4.091535 3.170306 2.527987 17 C 2.878007 3.200096 3.491878 3.956549 3.025858 18 H 2.896315 3.489375 3.170308 4.092197 3.705882 19 O 4.373845 3.987579 5.233687 4.656367 3.029908 20 O 3.987175 4.374040 4.655781 5.234025 3.930235 21 C 4.709855 4.710150 5.547460 5.547922 3.864264 22 H 5.723448 5.723761 6.499267 6.499772 4.879992 23 H 4.901694 4.901887 5.837212 5.837521 3.925424 6 7 8 9 10 6 H 0.000000 7 C 3.811698 0.000000 8 H 4.889392 1.089073 0.000000 9 C 2.214529 2.558943 3.538734 0.000000 10 H 2.574220 3.278733 4.218399 1.098901 0.000000 11 H 2.487499 3.325918 4.214081 1.095551 1.748698 12 C 3.538694 1.515161 2.214489 1.558158 2.183132 13 H 4.214602 2.145695 2.487452 2.210942 2.908889 14 H 4.217800 2.124715 2.573984 2.183137 2.283794 15 C 2.720019 3.024856 3.765930 2.848759 3.897663 16 H 2.631102 3.704344 4.479301 3.507332 4.447269 17 C 3.766847 2.314431 2.718093 3.205892 4.284945 18 H 4.480468 2.527396 2.630614 4.061557 5.091711 19 O 3.186292 3.928919 4.622474 3.083512 4.072711 20 O 4.623742 3.028371 3.184617 3.617424 4.672262 21 C 4.286052 3.862854 4.284546 3.438861 4.435251 22 H 5.195313 4.878555 5.193750 4.507318 5.475403 23 H 4.368629 3.924373 4.367468 3.094534 3.938039 11 12 13 14 15 11 H 0.000000 12 C 2.210981 0.000000 13 H 2.366990 1.095527 0.000000 14 H 2.909605 1.098883 1.748730 0.000000 15 C 2.790916 3.206030 3.328769 4.284978 0.000000 16 H 3.525839 4.060846 4.336123 5.090686 1.077245 17 C 3.328080 2.848107 2.791252 3.896748 1.389215 18 H 4.335971 3.507895 3.527184 4.447449 2.212579 19 O 2.507621 3.617213 3.424215 4.672281 1.392802 20 O 3.423918 3.083326 2.508209 4.072607 2.264834 21 C 2.833366 3.438657 2.833648 4.435420 2.263097 22 H 3.809988 4.507146 3.810300 5.475655 3.065146 23 H 2.351546 3.094418 2.351643 3.938537 2.942642 16 17 18 19 20 16 H 0.000000 17 C 2.212901 0.000000 18 H 2.689077 1.077298 0.000000 19 O 2.082011 2.264999 3.241552 0.000000 20 O 3.241900 1.393033 2.081971 2.295993 0.000000 21 C 3.209154 2.263288 3.208905 1.424564 1.424489 22 H 3.850443 3.065491 3.850037 2.072166 2.072177 23 H 3.937728 2.942716 3.937783 2.073897 2.073929 21 22 23 21 C 0.000000 22 H 1.098003 0.000000 23 H 1.098656 1.800050 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109278 -0.704909 -0.726345 2 6 0 2.109849 0.702848 -0.727307 3 1 0 2.648641 -1.246187 -1.501255 4 1 0 2.649668 1.242593 -1.502987 5 6 0 1.194893 1.364570 0.077375 6 1 0 1.089702 2.444675 -0.014120 7 6 0 1.193110 -1.364484 0.078948 8 1 0 1.087433 -2.444715 -0.010563 9 6 0 0.792772 0.780241 1.416136 10 1 0 1.507903 1.143464 2.167294 11 1 0 -0.180590 1.185084 1.714301 12 6 0 0.792471 -0.777916 1.417283 13 1 0 -0.180743 -1.181905 1.716996 14 1 0 1.508273 -1.140330 2.168167 15 6 0 -0.758675 0.693859 -0.971537 16 1 0 -0.505744 1.343297 -1.792945 17 6 0 -0.758369 -0.695356 -0.970142 18 1 0 -0.506804 -1.345779 -1.791260 19 8 0 -1.815725 1.148053 -0.186521 20 8 0 -1.815993 -1.147939 -0.184560 21 6 0 -2.404515 0.000595 0.418500 22 1 0 -3.487812 0.000626 0.239397 23 1 0 -2.201070 0.001569 1.498155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100559 1.0126840 0.9486179 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 650.5212791270 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Exo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000491 -0.000193 0.000114 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668908 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025832 0.000007219 0.000002541 2 6 0.000029123 -0.000015507 -0.000010448 3 1 -0.000001237 -0.000000095 -0.000002221 4 1 0.000001088 -0.000001795 0.000000354 5 6 -0.000044972 -0.000000265 -0.000010096 6 1 0.000011584 0.000001995 0.000001472 7 6 0.000022185 0.000017681 0.000007682 8 1 -0.000007020 0.000001427 -0.000009871 9 6 0.000007563 0.000003399 0.000022651 10 1 -0.000004098 -0.000002244 0.000000115 11 1 -0.000004982 0.000004779 -0.000012938 12 6 0.000006011 -0.000008258 0.000001201 13 1 -0.000014765 -0.000006278 -0.000006683 14 1 -0.000002842 0.000000886 0.000002304 15 6 0.000051027 0.000033111 0.000030598 16 1 -0.000014372 0.000002414 -0.000011656 17 6 -0.000047332 -0.000025784 -0.000002154 18 1 0.000009513 -0.000002512 0.000009199 19 8 -0.000024428 -0.000053965 0.000013396 20 8 -0.000003693 0.000050603 0.000020643 21 6 0.000045035 -0.000003209 -0.000039799 22 1 0.000001038 -0.000003657 -0.000003728 23 1 0.000011405 0.000000053 -0.000002562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053965 RMS 0.000019036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047076 RMS 0.000006981 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03925 0.00061 0.00119 0.00210 0.00368 Eigenvalues --- 0.00512 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01978 0.02291 0.02353 0.02510 Eigenvalues --- 0.02901 0.03108 0.03312 0.03321 0.03726 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06153 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15479 0.16202 Eigenvalues --- 0.16906 0.18893 0.23009 0.23905 0.25518 Eigenvalues --- 0.26021 0.27564 0.28224 0.29804 0.30385 Eigenvalues --- 0.30981 0.32066 0.33288 0.33982 0.35165 Eigenvalues --- 0.35185 0.36041 0.36145 0.38805 0.38926 Eigenvalues --- 0.40705 0.40978 0.43197 Eigenvectors required to have negative eigenvalues: R11 R8 D79 D77 D86 1 0.56875 0.56133 0.17301 -0.17017 -0.14965 D82 R20 D73 D75 D6 1 0.14693 -0.13147 0.11750 -0.11409 0.10679 RFO step: Lambda0=1.014775574D-08 Lambda=-2.98970251D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068218 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66028 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R3 2.62046 -0.00001 0.00000 -0.00033 -0.00033 2.62013 R4 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R5 2.62021 0.00002 0.00000 0.00028 0.00028 2.62049 R6 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R7 2.86306 0.00001 0.00000 0.00022 0.00022 2.86328 R8 4.37768 -0.00001 0.00000 -0.00470 -0.00470 4.37298 R9 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R10 2.86324 -0.00001 0.00000 -0.00021 -0.00021 2.86303 R11 4.37364 -0.00001 0.00000 0.00495 0.00495 4.37859 R12 2.07662 0.00000 0.00000 -0.00005 -0.00005 2.07658 R13 2.07029 0.00000 0.00000 -0.00004 -0.00004 2.07025 R14 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R15 4.44378 0.00000 0.00000 0.00068 0.00068 4.44446 R16 2.07025 0.00000 0.00000 0.00007 0.00007 2.07032 R17 2.07659 0.00000 0.00000 0.00004 0.00004 2.07662 R18 4.44396 -0.00001 0.00000 0.00041 0.00041 4.44437 R19 2.03570 0.00001 0.00000 0.00012 0.00012 2.03582 R20 2.62524 0.00000 0.00000 0.00000 0.00000 2.62523 R21 2.63201 -0.00001 0.00000 0.00049 0.00049 2.63251 R22 2.03580 0.00000 0.00000 -0.00012 -0.00012 2.03567 R23 2.63245 -0.00002 0.00000 -0.00056 -0.00056 2.63189 R24 2.69204 -0.00004 0.00000 -0.00030 -0.00030 2.69173 R25 2.69189 -0.00005 0.00000 0.00004 0.00004 2.69193 R26 2.07492 0.00000 0.00000 0.00002 0.00002 2.07494 R27 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07615 A1 2.09056 0.00000 0.00000 -0.00005 -0.00005 2.09051 A2 2.06725 0.00001 0.00000 0.00036 0.00036 2.06761 A3 2.09945 0.00000 0.00000 -0.00016 -0.00016 2.09929 A4 2.09052 0.00000 0.00000 0.00006 0.00005 2.09057 A5 2.06755 -0.00001 0.00000 -0.00036 -0.00036 2.06719 A6 2.09932 0.00001 0.00000 0.00016 0.00016 2.09948 A7 2.08093 0.00000 0.00000 -0.00021 -0.00021 2.08072 A8 2.09890 0.00000 0.00000 -0.00045 -0.00045 2.09844 A9 1.72696 0.00000 0.00000 0.00094 0.00094 1.72790 A10 2.01651 0.00000 0.00000 -0.00022 -0.00022 2.01630 A11 1.73924 0.00000 0.00000 0.00002 0.00002 1.73926 A12 1.63545 0.00000 0.00000 0.00102 0.00102 1.63647 A13 2.08078 0.00000 0.00000 0.00016 0.00016 2.08094 A14 2.09846 0.00001 0.00000 0.00057 0.00057 2.09903 A15 1.72777 0.00000 0.00000 -0.00101 -0.00101 1.72676 A16 2.01632 0.00000 0.00000 0.00026 0.00026 2.01657 A17 1.73928 -0.00001 0.00000 -0.00012 -0.00012 1.73917 A18 1.63635 0.00000 0.00000 -0.00108 -0.00108 1.63527 A19 1.87948 0.00000 0.00000 -0.00016 -0.00016 1.87932 A20 1.91111 -0.00001 0.00000 -0.00002 -0.00001 1.91109 A21 1.96750 0.00000 0.00000 0.00005 0.00005 1.96755 A22 1.84420 0.00000 0.00000 0.00012 0.00012 1.84432 A23 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A24 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A25 2.15602 -0.00001 0.00000 -0.00022 -0.00023 2.15579 A26 1.96755 0.00000 0.00000 -0.00007 -0.00007 1.96748 A27 1.91112 0.00000 0.00000 -0.00001 -0.00001 1.91111 A28 1.87932 0.00000 0.00000 0.00020 0.00020 1.87952 A29 1.94887 0.00000 0.00000 0.00004 0.00004 1.94891 A30 1.90729 0.00000 0.00000 -0.00003 -0.00003 1.90726 A31 1.84430 0.00000 0.00000 -0.00012 -0.00012 1.84418 A32 2.15574 -0.00001 0.00000 0.00035 0.00035 2.15609 A33 1.54350 0.00000 0.00000 0.00155 0.00155 1.54505 A34 1.86386 0.00000 0.00000 0.00108 0.00108 1.86494 A35 1.86544 0.00001 0.00000 0.00027 0.00027 1.86571 A36 2.21878 0.00000 0.00000 -0.00074 -0.00075 2.21804 A37 1.99475 0.00001 0.00000 -0.00051 -0.00052 1.99423 A38 1.90255 -0.00002 0.00000 -0.00056 -0.00056 1.90199 A39 1.86476 0.00000 0.00000 -0.00110 -0.00110 1.86367 A40 1.54484 -0.00001 0.00000 -0.00168 -0.00168 1.54316 A41 1.86566 0.00001 0.00000 -0.00029 -0.00029 1.86537 A42 2.21810 0.00000 0.00000 0.00089 0.00089 2.21899 A43 1.90211 0.00000 0.00000 0.00051 0.00051 1.90262 A44 1.99431 0.00000 0.00000 0.00054 0.00053 1.99485 A45 1.86543 0.00001 0.00000 0.00013 0.00013 1.86556 A46 1.86551 0.00000 0.00000 -0.00007 -0.00007 1.86544 A47 1.87432 0.00001 0.00000 0.00004 0.00004 1.87436 A48 1.91609 0.00000 0.00000 0.00013 0.00013 1.91623 A49 1.91783 0.00000 0.00000 0.00015 0.00015 1.91798 A50 1.91620 0.00000 0.00000 -0.00013 -0.00013 1.91607 A51 1.91797 0.00000 0.00000 -0.00018 -0.00018 1.91779 A52 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A53 1.05477 0.00001 0.00000 -0.00012 -0.00012 1.05464 A54 1.82335 0.00000 0.00000 0.00006 0.00006 1.82341 A55 1.82357 0.00000 0.00000 -0.00040 -0.00040 1.82317 D1 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D2 2.90031 0.00000 0.00000 -0.00068 -0.00068 2.89963 D3 -2.89976 0.00000 0.00000 -0.00067 -0.00067 -2.90044 D4 0.00055 -0.00001 0.00000 -0.00133 -0.00133 -0.00079 D5 2.99667 0.00000 0.00000 -0.00090 -0.00090 2.99578 D6 -0.60172 0.00000 0.00000 0.00158 0.00158 -0.60013 D7 1.13889 0.00001 0.00000 -0.00017 -0.00017 1.13872 D8 0.09818 0.00000 0.00000 -0.00156 -0.00156 0.09661 D9 2.78297 0.00000 0.00000 0.00092 0.00092 2.78389 D10 -1.75960 0.00000 0.00000 -0.00084 -0.00084 -1.76045 D11 -2.99597 0.00000 0.00000 -0.00079 -0.00079 -2.99676 D12 0.60046 0.00000 0.00000 0.00143 0.00143 0.60189 D13 -1.13870 0.00000 0.00000 -0.00025 -0.00025 -1.13894 D14 -0.09692 0.00000 0.00000 -0.00147 -0.00147 -0.09838 D15 -2.78367 0.00000 0.00000 0.00075 0.00075 -2.78292 D16 1.76036 0.00000 0.00000 -0.00092 -0.00092 1.75943 D17 1.53668 0.00000 0.00000 -0.00202 -0.00202 1.53466 D18 -2.74935 0.00000 0.00000 -0.00197 -0.00197 -2.75133 D19 -0.56848 0.00000 0.00000 -0.00198 -0.00198 -0.57046 D20 -1.16607 0.00000 0.00000 0.00012 0.00012 -1.16596 D21 0.83108 0.00000 0.00000 0.00016 0.00016 0.83124 D22 3.01195 0.00000 0.00000 0.00016 0.00016 3.01211 D23 -2.95574 0.00000 0.00000 -0.00038 -0.00038 -2.95612 D24 -0.95858 0.00000 0.00000 -0.00034 -0.00034 -0.95892 D25 1.22228 0.00000 0.00000 -0.00034 -0.00034 1.22194 D26 -1.25626 0.00000 0.00000 0.00023 0.00023 -1.25603 D27 0.98642 0.00000 0.00000 0.00022 0.00022 0.98664 D28 3.02074 -0.00001 0.00000 0.00024 0.00024 3.02097 D29 0.87099 0.00000 0.00000 0.00029 0.00029 0.87129 D30 3.11367 0.00000 0.00000 0.00029 0.00029 3.11396 D31 -1.13519 -0.00001 0.00000 0.00030 0.00030 -1.13489 D32 2.90768 0.00000 0.00000 0.00030 0.00030 2.90798 D33 -1.13283 0.00000 0.00000 0.00030 0.00030 -1.13253 D34 0.90149 -0.00001 0.00000 0.00031 0.00031 0.90181 D35 0.57025 0.00000 0.00000 -0.00213 -0.00213 0.56812 D36 2.75113 0.00000 0.00000 -0.00214 -0.00214 2.74899 D37 -1.53487 0.00000 0.00000 -0.00218 -0.00218 -1.53705 D38 -3.01207 0.00000 0.00000 0.00023 0.00023 -3.01183 D39 -0.83119 0.00000 0.00000 0.00022 0.00022 -0.83097 D40 1.16600 0.00000 0.00000 0.00019 0.00019 1.16619 D41 -1.22194 0.00000 0.00000 -0.00040 -0.00040 -1.22234 D42 0.95894 0.00000 0.00000 -0.00041 -0.00041 0.95853 D43 2.95613 0.00000 0.00000 -0.00045 -0.00045 2.95568 D44 -0.98660 0.00000 0.00000 0.00018 0.00018 -0.98641 D45 1.25603 0.00000 0.00000 0.00029 0.00029 1.25632 D46 -3.02097 0.00000 0.00000 0.00028 0.00028 -3.02069 D47 -3.11395 0.00000 0.00000 0.00035 0.00035 -3.11360 D48 -0.87132 0.00000 0.00000 0.00046 0.00046 -0.87086 D49 1.13487 0.00001 0.00000 0.00045 0.00045 1.13531 D50 1.13254 0.00001 0.00000 0.00035 0.00035 1.13289 D51 -2.90802 0.00001 0.00000 0.00045 0.00046 -2.90756 D52 -0.90183 0.00001 0.00000 0.00044 0.00044 -0.90138 D53 1.77138 0.00000 0.00000 -0.00167 -0.00167 1.76972 D54 -2.49206 0.00000 0.00000 -0.00180 -0.00180 -2.49386 D55 -0.42022 0.00000 0.00000 -0.00170 -0.00170 -0.42192 D56 -0.00095 0.00000 0.00000 0.00220 0.00220 0.00125 D57 -2.16109 0.00001 0.00000 0.00224 0.00224 -2.15885 D58 2.08808 0.00000 0.00000 0.00238 0.00238 2.09046 D59 -2.09013 0.00000 0.00000 0.00235 0.00235 -2.08778 D60 2.03291 0.00000 0.00000 0.00239 0.00239 2.03530 D61 -0.00110 0.00000 0.00000 0.00253 0.00253 0.00143 D62 2.15916 -0.00001 0.00000 0.00220 0.00220 2.16136 D63 -0.00098 0.00000 0.00000 0.00224 0.00224 0.00126 D64 -2.03500 0.00000 0.00000 0.00238 0.00238 -2.03262 D65 0.45471 0.00000 0.00000 0.00073 0.00073 0.45544 D66 -1.26722 0.00000 0.00000 0.00126 0.00125 -1.26596 D67 -1.76995 0.00000 0.00000 -0.00164 -0.00164 -1.77159 D68 0.42170 0.00000 0.00000 -0.00171 -0.00171 0.41999 D69 2.49362 0.00000 0.00000 -0.00180 -0.00180 2.49182 D70 -0.45536 0.00000 0.00000 0.00078 0.00078 -0.45458 D71 1.26619 0.00000 0.00000 0.00104 0.00104 1.26723 D72 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D73 -1.76687 0.00001 0.00000 0.00265 0.00265 -1.76422 D74 2.01007 0.00000 0.00000 -0.00076 -0.00076 2.00931 D75 1.76473 0.00000 0.00000 0.00253 0.00253 1.76726 D76 -0.00219 0.00001 0.00000 0.00528 0.00528 0.00309 D77 -2.50843 0.00001 0.00000 0.00187 0.00187 -2.50656 D78 -2.00946 -0.00001 0.00000 -0.00070 -0.00070 -2.01016 D79 2.50681 0.00000 0.00000 0.00205 0.00205 2.50886 D80 0.00056 -0.00001 0.00000 -0.00136 -0.00136 -0.00080 D81 -1.91052 0.00000 0.00000 -0.00021 -0.00021 -1.91073 D82 2.69600 -0.00001 0.00000 -0.00195 -0.00195 2.69405 D83 0.09797 0.00000 0.00000 0.00091 0.00091 0.09888 D84 1.91058 0.00000 0.00000 0.00008 0.00008 1.91066 D85 -0.09886 0.00001 0.00000 0.00126 0.00126 -0.09761 D86 -2.69444 0.00000 0.00000 -0.00181 -0.00181 -2.69625 D87 -0.15739 0.00000 0.00000 -0.00014 -0.00014 -0.15753 D88 -2.23995 0.00000 0.00000 -0.00008 -0.00008 -2.24004 D89 1.92826 0.00000 0.00000 -0.00025 -0.00025 1.92801 D90 0.15774 0.00000 0.00000 -0.00069 -0.00069 0.15705 D91 2.24023 0.00000 0.00000 -0.00058 -0.00058 2.23965 D92 -1.92783 -0.00001 0.00000 -0.00079 -0.00079 -1.92862 D93 -0.48283 0.00000 0.00000 -0.00005 -0.00005 -0.48288 D94 -1.57601 -0.00001 0.00000 0.00013 0.00013 -1.57587 D95 1.57597 0.00001 0.00000 -0.00002 -0.00002 1.57594 D96 0.48279 0.00000 0.00000 0.00016 0.00016 0.48295 D97 -2.59491 0.00000 0.00000 -0.00031 -0.00031 -2.59522 D98 2.59509 -0.00001 0.00000 -0.00012 -0.00012 2.59497 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002779 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-1.444127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722288 0.355362 0.045423 2 6 0 -2.722763 1.763118 0.045659 3 1 0 -2.156636 -0.184806 -0.711327 4 1 0 -2.157490 2.303973 -0.710859 5 6 0 -3.665678 2.423102 0.819141 6 1 0 -3.768110 3.503309 0.725612 7 6 0 -3.663807 -0.305939 0.819142 8 1 0 -3.766039 -1.386059 0.724536 9 6 0 -4.111297 1.837246 2.143519 10 1 0 -3.421178 2.199959 2.917925 11 1 0 -5.094020 2.241500 2.410017 12 6 0 -4.111157 0.279071 2.143156 13 1 0 -5.094160 -0.125531 2.408237 14 1 0 -3.422056 -0.083846 2.918409 15 6 0 -5.580377 1.753892 -0.294887 16 1 0 -5.301280 2.403876 -1.107424 17 6 0 -5.581079 0.364679 -0.295779 18 1 0 -5.300347 -0.285320 -1.107642 19 8 0 -6.663957 2.206947 0.454260 20 8 0 -6.664033 -0.088964 0.453308 21 6 0 -7.272845 1.058834 1.037371 22 1 0 -8.349425 1.058878 0.821481 23 1 0 -7.106293 1.058271 2.123324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 H 1.088308 2.165164 0.000000 4 H 2.165189 1.088290 2.488780 0.000000 5 C 2.400869 1.386702 3.379457 2.151678 0.000000 6 H 3.386144 2.140877 4.273621 2.468998 1.089076 7 C 1.386513 2.401008 2.151412 3.379576 2.729042 8 H 2.140832 3.386239 2.468783 4.273655 3.811658 9 C 2.920159 2.516851 4.007435 3.490367 1.515183 10 H 3.484574 2.988065 4.523013 3.843930 2.124728 11 H 3.843687 3.382588 4.925239 4.285671 2.145700 12 C 2.516995 2.920536 3.490474 4.007797 2.558972 13 H 3.382295 3.843474 4.285351 4.924964 3.325856 14 H 2.989420 3.486113 3.845317 4.524643 3.278883 15 C 3.200057 2.877849 3.956510 3.491673 2.314081 16 H 3.489507 2.896363 4.092304 3.170277 2.527293 17 C 2.879095 3.200341 3.493053 3.956528 3.024717 18 H 2.895931 3.488573 3.170187 4.091384 3.704077 19 O 4.374045 3.987099 5.234025 4.655659 3.028125 20 O 3.987624 4.373785 4.656413 5.233580 3.928669 21 C 4.710244 4.709858 5.547989 5.547390 3.862707 22 H 5.723798 5.723389 6.499760 6.499106 4.878381 23 H 4.902168 4.901922 5.837772 5.837381 3.924473 6 7 8 9 10 6 H 0.000000 7 C 3.811824 0.000000 8 H 4.889369 1.089064 0.000000 9 C 2.214498 2.558801 3.538702 0.000000 10 H 2.573969 3.277695 4.217750 1.098877 0.000000 11 H 2.487453 3.326535 4.214684 1.095531 1.748742 12 C 3.538760 1.515048 2.214554 1.558175 2.183151 13 H 4.214037 2.145618 2.487505 2.211015 2.909734 14 H 4.218506 2.124780 2.574328 2.183141 2.283805 15 C 2.717755 3.026087 3.767006 2.847976 3.896573 16 H 2.630472 3.706221 4.480697 3.507956 4.447449 17 C 3.765780 2.317048 2.720385 3.206071 4.285011 18 H 4.479094 2.528079 2.631084 4.060686 5.090489 19 O 3.184356 3.930476 4.623924 3.083237 4.072508 20 O 4.622223 3.030225 3.186595 3.617120 4.672217 21 C 4.284370 3.864633 4.286380 3.438732 4.435538 22 H 5.193542 4.880343 5.195627 4.507258 5.475835 23 H 4.367525 3.925897 4.369056 3.094707 3.938898 11 12 13 14 15 11 H 0.000000 12 C 2.210964 0.000000 13 H 2.367031 1.095566 0.000000 14 H 2.908807 1.098902 1.748698 0.000000 15 C 2.791202 3.205894 3.327989 4.284962 0.000000 16 H 3.527281 4.061706 4.335973 5.091913 1.077307 17 C 3.328816 2.848931 2.790896 3.897892 1.389213 18 H 4.336048 3.507192 3.525542 4.447208 2.213001 19 O 2.508164 3.617439 3.423849 4.672226 1.393063 20 O 3.424136 3.083539 2.507506 4.072734 2.264999 21 C 2.833749 3.439050 2.833490 4.435381 2.263286 22 H 3.810473 4.507532 3.810167 5.475573 3.065444 23 H 2.351907 3.094897 2.351859 3.938299 2.942796 16 17 18 19 20 16 H 0.000000 17 C 2.212550 0.000000 18 H 2.689196 1.077232 0.000000 19 O 2.081952 2.264759 3.241969 0.000000 20 O 3.241486 1.392735 2.082008 2.295911 0.000000 21 C 3.208793 2.263010 3.209140 1.424404 1.424508 22 H 3.849790 3.064951 3.850359 2.072128 2.072110 23 H 3.937824 2.942687 3.937742 2.073860 2.073812 21 22 23 21 C 0.000000 22 H 1.098013 0.000000 23 H 1.098651 1.800048 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109938 -0.702475 -0.727526 2 6 0 2.109175 0.705280 -0.726207 3 1 0 2.649770 -1.241942 -1.503394 4 1 0 2.648408 1.246837 -1.501010 5 6 0 1.192836 1.364462 0.079242 6 1 0 1.087071 2.444714 -0.009948 7 6 0 1.195281 -1.364579 0.077112 8 1 0 1.090133 -2.444652 -0.014800 9 6 0 0.792415 0.777506 1.417497 10 1 0 1.508269 1.139801 2.168380 11 1 0 -0.180812 1.181328 1.717406 12 6 0 0.792871 -0.780668 1.415949 13 1 0 -0.180513 -1.185701 1.713837 14 1 0 1.507890 -1.144004 2.167162 15 6 0 -0.758325 0.695635 -0.969859 16 1 0 -0.507022 1.346295 -1.790882 17 6 0 -0.758764 -0.693577 -0.971780 18 1 0 -0.505530 -1.342900 -1.793170 19 8 0 -1.816028 1.147872 -0.184129 20 8 0 -1.815652 -1.148037 -0.186818 21 6 0 -2.404592 -0.000822 0.418383 22 1 0 -3.487861 -0.000870 0.239050 23 1 0 -2.201385 -0.002161 1.498077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100812 1.0126699 0.9486094 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 650.5228187301 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Exo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000946 -0.000001 -0.000221 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668855 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.000043150 0.000011499 -0.000011101 2 6 -0.000037649 0.000001212 0.000009194 3 1 0.000001353 0.000001847 0.000001376 4 1 -0.000002075 0.000000863 -0.000002418 5 6 0.000040978 -0.000013729 0.000012660 6 1 -0.000011276 -0.000002215 -0.000008612 7 6 -0.000056927 -0.000012680 -0.000012043 8 1 0.000016075 -0.000002899 0.000007618 9 6 0.000000501 0.000004463 -0.000008703 10 1 -0.000000731 0.000000187 0.000002281 11 1 -0.000011977 0.000002955 -0.000005209 12 6 0.000003037 0.000003021 0.000023521 13 1 0.000002022 -0.000000881 -0.000015969 14 1 -0.000003383 0.000001754 -0.000000262 15 6 -0.000067928 0.000007052 -0.000020316 16 1 0.000016271 -0.000000269 0.000013352 17 6 0.000076018 -0.000017646 0.000027413 18 1 -0.000018143 -0.000000157 -0.000016877 19 8 0.000011281 -0.000008655 0.000008451 20 8 -0.000018771 0.000013886 -0.000002792 21 6 0.000010033 0.000004971 -0.000005956 22 1 -0.000000026 0.000005348 -0.000000430 23 1 0.000008167 0.000000072 0.000004823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076018 RMS 0.000019017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028479 RMS 0.000005253 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03900 0.00078 0.00120 0.00218 0.00464 Eigenvalues --- 0.00516 0.01369 0.01410 0.01471 0.01492 Eigenvalues --- 0.01791 0.01985 0.02297 0.02351 0.02522 Eigenvalues --- 0.02900 0.03113 0.03311 0.03332 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05289 0.05447 0.05459 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08878 0.09345 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15482 0.16205 Eigenvalues --- 0.16907 0.18909 0.23041 0.23908 0.25523 Eigenvalues --- 0.26021 0.27569 0.28225 0.29805 0.30385 Eigenvalues --- 0.30981 0.32067 0.33292 0.33991 0.35165 Eigenvalues --- 0.35186 0.36041 0.36145 0.38807 0.38926 Eigenvalues --- 0.40716 0.40982 0.43197 Eigenvectors required to have negative eigenvalues: R8 R11 D79 D77 D82 1 0.56541 0.56465 0.17137 -0.17131 0.14964 D86 R20 D73 D75 D6 1 -0.14963 -0.13127 0.11571 -0.11538 0.10623 RFO step: Lambda0=1.723205714D-09 Lambda=-2.87218275D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059656 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R3 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R4 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R5 2.62049 -0.00002 0.00000 -0.00018 -0.00018 2.62031 R6 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R7 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R8 4.37298 0.00000 0.00000 0.00311 0.00311 4.37609 R9 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R10 2.86303 0.00001 0.00000 0.00014 0.00014 2.86317 R11 4.37859 -0.00001 0.00000 -0.00291 -0.00291 4.37568 R12 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R13 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R14 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R15 4.44446 -0.00001 0.00000 -0.00370 -0.00370 4.44076 R16 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R17 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07660 R18 4.44437 0.00000 0.00000 -0.00313 -0.00313 4.44124 R19 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R20 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R21 2.63251 -0.00001 0.00000 -0.00031 -0.00031 2.63219 R22 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R23 2.63189 0.00001 0.00000 0.00031 0.00031 2.63220 R24 2.69173 -0.00001 0.00000 0.00006 0.00006 2.69179 R25 2.69193 0.00000 0.00000 -0.00015 -0.00015 2.69178 R26 2.07494 0.00000 0.00000 -0.00003 -0.00003 2.07491 R27 2.07615 0.00000 0.00000 0.00003 0.00003 2.07618 A1 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A2 2.06761 -0.00001 0.00000 -0.00021 -0.00021 2.06740 A3 2.09929 0.00001 0.00000 0.00010 0.00010 2.09939 A4 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A5 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A6 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A7 2.08072 0.00000 0.00000 0.00009 0.00008 2.08081 A8 2.09844 0.00001 0.00000 0.00037 0.00037 2.09881 A9 1.72790 0.00000 0.00000 -0.00057 -0.00057 1.72733 A10 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A11 1.73926 -0.00001 0.00000 0.00006 0.00006 1.73932 A12 1.63647 0.00000 0.00000 -0.00081 -0.00081 1.63566 A13 2.08094 0.00000 0.00000 -0.00011 -0.00011 2.08083 A14 2.09903 0.00000 0.00000 -0.00029 -0.00030 2.09873 A15 1.72676 0.00000 0.00000 0.00063 0.00063 1.72739 A16 2.01657 0.00000 0.00000 -0.00015 -0.00015 2.01642 A17 1.73917 0.00001 0.00000 0.00004 0.00004 1.73920 A18 1.63527 0.00000 0.00000 0.00059 0.00059 1.63586 A19 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A20 1.91109 0.00000 0.00000 -0.00013 -0.00013 1.91096 A21 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A22 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A23 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A24 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A25 2.15579 0.00000 0.00000 0.00003 0.00003 2.15582 A26 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A27 1.91111 0.00000 0.00000 -0.00007 -0.00007 1.91103 A28 1.87952 0.00000 0.00000 -0.00009 -0.00009 1.87943 A29 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A30 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A31 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A32 2.15609 0.00000 0.00000 -0.00052 -0.00052 2.15557 A33 1.54505 0.00000 0.00000 -0.00090 -0.00090 1.54415 A34 1.86494 -0.00001 0.00000 -0.00066 -0.00066 1.86427 A35 1.86571 0.00000 0.00000 -0.00014 -0.00014 1.86556 A36 2.21804 0.00000 0.00000 0.00051 0.00051 2.21855 A37 1.99423 0.00000 0.00000 0.00029 0.00029 1.99453 A38 1.90199 0.00001 0.00000 0.00027 0.00027 1.90227 A39 1.86367 0.00001 0.00000 0.00065 0.00065 1.86432 A40 1.54316 0.00001 0.00000 0.00103 0.00103 1.54419 A41 1.86537 0.00001 0.00000 0.00014 0.00014 1.86551 A42 2.21899 0.00000 0.00000 -0.00048 -0.00048 2.21851 A43 1.90262 -0.00001 0.00000 -0.00033 -0.00033 1.90229 A44 1.99485 0.00000 0.00000 -0.00033 -0.00033 1.99452 A45 1.86556 0.00000 0.00000 -0.00011 -0.00011 1.86545 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A47 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87432 A48 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A49 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A50 1.91607 0.00000 0.00000 0.00008 0.00008 1.91615 A51 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A52 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A53 1.05464 0.00000 0.00000 0.00092 0.00092 1.05556 A54 1.82341 0.00000 0.00000 0.00045 0.00045 1.82386 A55 1.82317 0.00000 0.00000 0.00086 0.00086 1.82402 D1 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D2 2.89963 0.00000 0.00000 0.00041 0.00041 2.90004 D3 -2.90044 0.00000 0.00000 0.00034 0.00034 -2.90009 D4 -0.00079 0.00001 0.00000 0.00077 0.00077 -0.00002 D5 2.99578 0.00000 0.00000 0.00057 0.00057 2.99635 D6 -0.60013 0.00000 0.00000 -0.00085 -0.00085 -0.60098 D7 1.13872 -0.00001 0.00000 0.00016 0.00016 1.13888 D8 0.09661 0.00001 0.00000 0.00094 0.00094 0.09755 D9 2.78389 0.00000 0.00000 -0.00048 -0.00048 2.78341 D10 -1.76045 0.00000 0.00000 0.00053 0.00053 -1.75991 D11 -2.99676 0.00000 0.00000 0.00046 0.00046 -2.99630 D12 0.60189 0.00000 0.00000 -0.00102 -0.00102 0.60087 D13 -1.13894 -0.00001 0.00000 0.00020 0.00020 -1.13874 D14 -0.09838 0.00001 0.00000 0.00089 0.00089 -0.09749 D15 -2.78292 0.00000 0.00000 -0.00058 -0.00058 -2.78350 D16 1.75943 0.00000 0.00000 0.00064 0.00064 1.76007 D17 1.53466 0.00000 0.00000 0.00156 0.00157 1.53622 D18 -2.75133 0.00000 0.00000 0.00154 0.00154 -2.74979 D19 -0.57046 0.00000 0.00000 0.00147 0.00147 -0.56899 D20 -1.16596 0.00000 0.00000 0.00016 0.00016 -1.16580 D21 0.83124 -0.00001 0.00000 0.00013 0.00013 0.83138 D22 3.01211 -0.00001 0.00000 0.00007 0.00006 3.01217 D23 -2.95612 0.00000 0.00000 0.00048 0.00048 -2.95565 D24 -0.95892 0.00000 0.00000 0.00045 0.00045 -0.95847 D25 1.22194 0.00000 0.00000 0.00038 0.00038 1.22233 D26 -1.25603 0.00000 0.00000 -0.00025 -0.00025 -1.25628 D27 0.98664 0.00000 0.00000 -0.00017 -0.00017 0.98647 D28 3.02097 0.00000 0.00000 -0.00025 -0.00025 3.02073 D29 0.87129 0.00000 0.00000 -0.00031 -0.00031 0.87098 D30 3.11396 0.00000 0.00000 -0.00023 -0.00023 3.11373 D31 -1.13489 0.00000 0.00000 -0.00031 -0.00031 -1.13520 D32 2.90798 0.00000 0.00000 -0.00034 -0.00034 2.90764 D33 -1.13253 -0.00001 0.00000 -0.00027 -0.00027 -1.13279 D34 0.90181 0.00000 0.00000 -0.00034 -0.00034 0.90146 D35 0.56812 0.00000 0.00000 0.00131 0.00131 0.56943 D36 2.74899 0.00000 0.00000 0.00128 0.00128 2.75027 D37 -1.53705 0.00000 0.00000 0.00132 0.00132 -1.53573 D38 -3.01183 -0.00001 0.00000 -0.00004 -0.00004 -3.01188 D39 -0.83097 -0.00001 0.00000 -0.00007 -0.00007 -0.83103 D40 1.16619 -0.00001 0.00000 -0.00004 -0.00004 1.16615 D41 -1.22234 0.00000 0.00000 0.00027 0.00027 -1.22207 D42 0.95853 0.00000 0.00000 0.00025 0.00024 0.95878 D43 2.95568 0.00000 0.00000 0.00028 0.00028 2.95596 D44 -0.98641 0.00000 0.00000 -0.00013 -0.00013 -0.98654 D45 1.25632 0.00000 0.00000 -0.00013 -0.00013 1.25619 D46 -3.02069 0.00001 0.00000 -0.00013 -0.00013 -3.02082 D47 -3.11360 0.00000 0.00000 -0.00021 -0.00021 -3.11380 D48 -0.87086 0.00000 0.00000 -0.00021 -0.00021 -0.87107 D49 1.13531 0.00001 0.00000 -0.00021 -0.00021 1.13510 D50 1.13289 -0.00001 0.00000 -0.00019 -0.00019 1.13270 D51 -2.90756 0.00000 0.00000 -0.00019 -0.00019 -2.90775 D52 -0.90138 0.00000 0.00000 -0.00019 -0.00019 -0.90158 D53 1.76972 0.00000 0.00000 0.00180 0.00180 1.77152 D54 -2.49386 0.00000 0.00000 0.00193 0.00193 -2.49193 D55 -0.42192 0.00000 0.00000 0.00192 0.00192 -0.42000 D56 0.00125 0.00000 0.00000 -0.00153 -0.00153 -0.00028 D57 -2.15885 0.00000 0.00000 -0.00146 -0.00146 -2.16032 D58 2.09046 0.00000 0.00000 -0.00160 -0.00160 2.08886 D59 -2.08778 0.00000 0.00000 -0.00173 -0.00173 -2.08951 D60 2.03530 0.00000 0.00000 -0.00167 -0.00167 2.03364 D61 0.00143 0.00000 0.00000 -0.00180 -0.00180 -0.00037 D62 2.16136 0.00000 0.00000 -0.00170 -0.00170 2.15966 D63 0.00126 0.00000 0.00000 -0.00163 -0.00163 -0.00038 D64 -2.03262 0.00000 0.00000 -0.00177 -0.00177 -2.03439 D65 0.45544 0.00000 0.00000 -0.00118 -0.00118 0.45425 D66 -1.26596 0.00000 0.00000 -0.00210 -0.00210 -1.26806 D67 -1.77159 0.00000 0.00000 0.00048 0.00049 -1.77110 D68 0.41999 0.00000 0.00000 0.00049 0.00049 0.42049 D69 2.49182 0.00000 0.00000 0.00058 0.00058 2.49239 D70 -0.45458 0.00000 0.00000 0.00013 0.00012 -0.45446 D71 1.26723 0.00000 0.00000 0.00035 0.00035 1.26758 D72 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D73 -1.76422 -0.00001 0.00000 -0.00163 -0.00163 -1.76585 D74 2.00931 0.00001 0.00000 0.00041 0.00041 2.00972 D75 1.76726 -0.00001 0.00000 -0.00145 -0.00145 1.76581 D76 0.00309 -0.00002 0.00000 -0.00315 -0.00315 -0.00005 D77 -2.50656 0.00000 0.00000 -0.00111 -0.00111 -2.50767 D78 -2.01016 0.00001 0.00000 0.00045 0.00045 -2.00971 D79 2.50886 -0.00001 0.00000 -0.00125 -0.00125 2.50761 D80 -0.00080 0.00001 0.00000 0.00079 0.00079 -0.00001 D81 -1.91073 0.00000 0.00000 0.00074 0.00074 -1.90999 D82 2.69405 0.00000 0.00000 0.00175 0.00175 2.69580 D83 0.09888 -0.00001 0.00000 0.00003 0.00003 0.09891 D84 1.91066 0.00000 0.00000 -0.00062 -0.00062 1.91004 D85 -0.09761 -0.00001 0.00000 -0.00129 -0.00129 -0.09890 D86 -2.69625 0.00001 0.00000 0.00052 0.00052 -2.69573 D87 -0.15753 0.00000 0.00000 -0.00082 -0.00082 -0.15835 D88 -2.24004 0.00000 0.00000 -0.00084 -0.00084 -2.24088 D89 1.92801 0.00000 0.00000 -0.00077 -0.00077 1.92724 D90 0.15705 0.00000 0.00000 0.00130 0.00130 0.15835 D91 2.23965 0.00000 0.00000 0.00122 0.00122 2.24087 D92 -1.92862 0.00000 0.00000 0.00137 0.00137 -1.92725 D93 -0.48288 0.00000 0.00000 0.00057 0.00057 -0.48231 D94 -1.57587 0.00000 0.00000 -0.00059 -0.00060 -1.57647 D95 1.57594 0.00001 0.00000 0.00053 0.00053 1.57647 D96 0.48295 0.00000 0.00000 -0.00064 -0.00064 0.48231 D97 -2.59522 0.00001 0.00000 0.00071 0.00071 -2.59451 D98 2.59497 0.00000 0.00000 -0.00046 -0.00046 2.59451 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003059 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-1.427461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722470 0.355277 0.045401 2 6 0 -2.722502 1.763032 0.045884 3 1 0 -2.156888 -0.184962 -0.711338 4 1 0 -2.156918 2.303817 -0.710462 5 6 0 -3.664830 2.423406 0.819576 6 1 0 -3.767120 3.503605 0.725860 7 6 0 -3.664758 -0.305650 0.818660 8 1 0 -3.767003 -1.385792 0.724262 9 6 0 -4.111694 1.837522 2.143449 10 1 0 -3.422513 2.200232 2.918705 11 1 0 -5.094746 2.241746 2.408839 12 6 0 -4.111441 0.279344 2.142991 13 1 0 -5.094272 -0.125337 2.408517 14 1 0 -3.421849 -0.083587 2.917780 15 6 0 -5.580804 1.753638 -0.295339 16 1 0 -5.300947 2.403937 -1.107314 17 6 0 -5.580652 0.364417 -0.295765 18 1 0 -5.300688 -0.285291 -1.108175 19 8 0 -6.664188 2.206586 0.453847 20 8 0 -6.663926 -0.089253 0.453147 21 6 0 -7.272327 1.058413 1.037701 22 1 0 -8.349102 1.058356 0.822872 23 1 0 -7.104674 1.058098 2.123503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 H 1.088299 2.165175 0.000000 4 H 2.165176 1.088299 2.488779 0.000000 5 C 2.400948 1.386606 3.379523 2.151539 0.000000 6 H 3.386191 2.140838 4.273630 2.468859 1.089071 7 C 1.386601 2.400931 2.151542 3.379514 2.729056 8 H 2.140846 3.386188 2.468888 4.273643 3.811761 9 C 2.920411 2.516979 4.007683 3.490471 1.515120 10 H 3.485656 2.989023 4.524176 3.844907 2.124821 11 H 3.843475 3.382346 4.924980 4.285409 2.145558 12 C 2.516921 2.920332 3.490424 4.007599 2.558885 13 H 3.382418 3.843600 4.285473 4.925126 3.326278 14 H 2.988695 3.485236 3.844594 4.523703 3.278188 15 C 3.200248 2.878613 3.956567 3.492567 2.315725 16 H 3.489169 2.896378 4.091980 3.170558 2.527877 17 C 2.878486 3.200292 3.492375 3.956666 3.025524 18 H 2.896251 3.489201 3.170335 4.092059 3.705306 19 O 4.373936 3.987488 5.233824 4.656238 3.029343 20 O 3.987347 4.373973 4.656026 5.233918 3.929669 21 C 4.709592 4.709681 5.547327 5.547478 3.863265 22 H 5.723440 5.723540 6.499474 6.499649 4.879116 23 H 4.900630 4.900700 5.836275 5.836391 3.923878 6 7 8 9 10 6 H 0.000000 7 C 3.811759 0.000000 8 H 4.889398 1.089070 0.000000 9 C 2.214526 2.558906 3.538737 0.000000 10 H 2.574122 3.278463 4.218273 1.098886 0.000000 11 H 2.487428 3.326073 4.214231 1.095546 1.748728 12 C 3.538739 1.515123 2.214523 1.558178 2.183155 13 H 4.214485 2.145616 2.487390 2.211003 2.909182 14 H 4.218018 2.124764 2.574178 2.183148 2.283820 15 C 2.719316 3.025374 3.766362 2.848334 3.897145 16 H 2.631049 3.705178 4.479922 3.507508 4.447340 17 C 3.766579 2.315509 2.719009 3.205876 4.284927 18 H 4.480094 2.527721 2.630802 4.061170 5.091280 19 O 3.185789 3.929503 4.622985 3.083211 4.072348 20 O 4.623255 3.029098 3.185386 3.617108 4.671988 21 C 4.285170 3.863055 4.284820 3.437920 4.434298 22 H 5.194537 4.878894 5.194153 4.506290 5.474274 23 H 4.367285 3.923702 4.366981 3.092867 3.936385 11 12 13 14 15 11 H 0.000000 12 C 2.211014 0.000000 13 H 2.367082 1.095549 0.000000 14 H 2.909429 1.098888 1.748740 0.000000 15 C 2.790534 3.205935 3.328376 4.284928 0.000000 16 H 3.525927 4.061195 4.336012 5.091185 1.077271 17 C 3.327965 2.848394 2.790978 3.897179 1.389221 18 H 4.335633 3.507592 3.526374 4.447363 2.212780 19 O 2.507265 3.617179 3.423920 4.672111 1.392897 20 O 3.423538 3.083280 2.507705 4.072531 2.264869 21 C 2.832341 3.437996 2.832723 4.434528 2.263091 22 H 3.808745 4.506367 3.809109 5.474532 3.065500 23 H 2.349947 3.092940 2.350205 3.936689 2.942235 16 17 18 19 20 16 H 0.000000 17 C 2.212801 0.000000 18 H 2.689227 1.077270 0.000000 19 O 2.081970 2.264852 3.241681 0.000000 20 O 3.241720 1.392899 2.081965 2.295839 0.000000 21 C 3.209028 2.263079 3.209000 1.424436 1.424426 22 H 3.850644 3.065488 3.850605 2.072087 2.072082 23 H 3.937371 2.942225 3.937359 2.073838 2.073827 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098669 1.800067 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109574 -0.704029 -0.726605 2 6 0 2.109704 0.703726 -0.726718 3 1 0 2.649184 -1.244652 -1.501810 4 1 0 2.649442 1.244127 -1.501988 5 6 0 1.194150 1.364537 0.078121 6 1 0 1.088861 2.444708 -0.012541 7 6 0 1.193908 -1.364519 0.078360 8 1 0 1.088418 -2.444689 -0.012068 9 6 0 0.792254 0.779262 1.416597 10 1 0 1.507297 1.142217 2.167948 11 1 0 -0.181219 1.183713 1.714911 12 6 0 0.792329 -0.778916 1.416792 13 1 0 -0.181001 -1.183369 1.715576 14 1 0 1.507693 -1.141603 2.167970 15 6 0 -0.758503 0.694525 -0.971075 16 1 0 -0.506200 1.344450 -1.792326 17 6 0 -0.758510 -0.694696 -0.970917 18 1 0 -0.506249 -1.344777 -1.792055 19 8 0 -1.815884 1.147916 -0.185870 20 8 0 -1.815883 -1.147922 -0.185605 21 6 0 -2.404048 0.000061 0.418703 22 1 0 -3.487473 0.000041 0.240414 23 1 0 -2.199769 0.000182 1.498214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127515 0.9486925 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 650.5347832262 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Exo B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000602 0.000029 0.000138 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 0.000004201 0.000000517 -0.000001930 2 6 -0.000004010 0.000001870 0.000005194 3 1 -0.000000536 0.000000326 -0.000000214 4 1 -0.000000749 -0.000000055 -0.000000666 5 6 0.000003189 -0.000003924 -0.000001551 6 1 -0.000001472 -0.000000343 -0.000001595 7 6 -0.000004857 -0.000000560 0.000001067 8 1 0.000001485 -0.000000169 -0.000001244 9 6 -0.000000412 0.000001208 -0.000001484 10 1 0.000001428 0.000000490 -0.000000345 11 1 -0.000000130 0.000000788 0.000002685 12 6 0.000000476 0.000000014 0.000004050 13 1 0.000000924 -0.000000943 -0.000002369 14 1 -0.000001512 -0.000000263 0.000001318 15 6 -0.000002538 0.000001303 -0.000002378 16 1 0.000001474 -0.000000730 0.000000936 17 6 0.000008940 -0.000002911 0.000000796 18 1 0.000000567 -0.000000751 -0.000000769 19 8 -0.000000837 0.000004383 0.000001871 20 8 -0.000001972 -0.000002870 -0.000002521 21 6 -0.000003584 0.000001464 0.000000674 22 1 0.000000313 0.000000599 -0.000000189 23 1 -0.000000387 0.000000554 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008940 RMS 0.000002224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004817 RMS 0.000000919 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03855 0.00092 0.00099 0.00218 0.00472 Eigenvalues --- 0.00513 0.01369 0.01411 0.01473 0.01492 Eigenvalues --- 0.01786 0.01985 0.02298 0.02350 0.02522 Eigenvalues --- 0.02899 0.03113 0.03308 0.03332 0.03729 Eigenvalues --- 0.04109 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05455 0.06142 0.06462 Eigenvalues --- 0.08226 0.08331 0.08880 0.09351 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15482 0.16209 Eigenvalues --- 0.16907 0.18919 0.23065 0.23909 0.25523 Eigenvalues --- 0.26021 0.27573 0.28224 0.29805 0.30385 Eigenvalues --- 0.30981 0.32068 0.33296 0.33999 0.35165 Eigenvalues --- 0.35186 0.36041 0.36145 0.38807 0.38926 Eigenvalues --- 0.40719 0.40986 0.43197 Eigenvectors required to have negative eigenvalues: R8 R11 D77 D79 D82 1 0.56553 0.56468 -0.17126 0.17090 0.14956 D86 R20 D75 D73 D12 1 -0.14921 -0.13086 -0.11629 0.11572 -0.10670 RFO step: Lambda0=6.007148598D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010435 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R3 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R8 4.37609 0.00000 0.00000 -0.00019 -0.00019 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R12 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44076 0.00000 0.00000 0.00049 0.00049 4.44125 R16 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R17 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R18 4.44124 0.00000 0.00000 -0.00016 -0.00016 4.44109 R19 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.63219 0.00000 0.00000 0.00001 0.00001 2.63221 R22 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R23 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A2 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A3 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A4 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A5 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A8 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A9 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A10 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A11 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A12 1.63566 0.00000 0.00000 0.00013 0.00013 1.63578 A13 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A14 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A15 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A16 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A17 1.73920 0.00000 0.00000 0.00004 0.00004 1.73924 A18 1.63586 0.00000 0.00000 -0.00008 -0.00008 1.63577 A19 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A20 1.91096 0.00000 0.00000 0.00005 0.00005 1.91100 A21 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A22 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A23 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A24 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A25 2.15582 0.00000 0.00000 -0.00017 -0.00017 2.15565 A26 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A27 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A28 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A29 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A30 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A31 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A32 2.15557 0.00000 0.00000 0.00015 0.00015 2.15572 A33 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A34 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A35 1.86556 0.00000 0.00000 -0.00001 -0.00001 1.86556 A36 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A37 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A38 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A39 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A40 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A41 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A42 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A43 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A49 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05556 0.00000 0.00000 -0.00004 -0.00004 1.05553 A54 1.82386 0.00000 0.00000 0.00011 0.00011 1.82397 A55 1.82402 0.00000 0.00000 -0.00007 -0.00007 1.82395 D1 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D2 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D3 -2.90009 0.00000 0.00000 0.00006 0.00006 -2.90003 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D6 -0.60098 0.00000 0.00000 0.00006 0.00006 -0.60092 D7 1.13888 0.00000 0.00000 -0.00006 -0.00006 1.13883 D8 0.09755 0.00000 0.00000 -0.00002 -0.00002 0.09753 D9 2.78341 0.00000 0.00000 0.00009 0.00009 2.78350 D10 -1.75991 0.00000 0.00000 -0.00003 -0.00003 -1.75994 D11 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99631 D12 0.60087 0.00000 0.00000 0.00007 0.00007 0.60094 D13 -1.13874 0.00000 0.00000 -0.00008 -0.00008 -1.13882 D14 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09754 D15 -2.78350 0.00000 0.00000 0.00002 0.00002 -2.78348 D16 1.76007 0.00000 0.00000 -0.00013 -0.00013 1.75994 D17 1.53622 0.00000 0.00000 -0.00029 -0.00029 1.53593 D18 -2.74979 0.00000 0.00000 -0.00028 -0.00028 -2.75007 D19 -0.56899 0.00000 0.00000 -0.00025 -0.00025 -0.56924 D20 -1.16580 0.00000 0.00000 -0.00022 -0.00022 -1.16602 D21 0.83138 0.00000 0.00000 -0.00022 -0.00022 0.83116 D22 3.01217 0.00000 0.00000 -0.00018 -0.00018 3.01199 D23 -2.95565 0.00000 0.00000 -0.00020 -0.00020 -2.95584 D24 -0.95847 0.00000 0.00000 -0.00019 -0.00019 -0.95867 D25 1.22233 0.00000 0.00000 -0.00016 -0.00016 1.22217 D26 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25622 D27 0.98647 0.00000 0.00000 0.00004 0.00004 0.98651 D28 3.02073 0.00000 0.00000 0.00006 0.00006 3.02079 D29 0.87098 0.00000 0.00000 0.00005 0.00005 0.87103 D30 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D31 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13514 D32 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D33 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D34 0.90146 0.00000 0.00000 0.00007 0.00007 0.90154 D35 0.56943 0.00000 0.00000 -0.00024 -0.00024 0.56918 D36 2.75027 0.00000 0.00000 -0.00027 -0.00027 2.75000 D37 -1.53573 0.00000 0.00000 -0.00028 -0.00028 -1.53601 D38 -3.01188 0.00000 0.00000 -0.00015 -0.00015 -3.01203 D39 -0.83103 0.00000 0.00000 -0.00017 -0.00017 -0.83121 D40 1.16615 0.00000 0.00000 -0.00018 -0.00018 1.16597 D41 -1.22207 0.00000 0.00000 -0.00015 -0.00015 -1.22221 D42 0.95878 0.00000 0.00000 -0.00017 -0.00017 0.95861 D43 2.95596 0.00000 0.00000 -0.00018 -0.00018 2.95578 D44 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D45 1.25619 0.00000 0.00000 0.00002 0.00002 1.25622 D46 -3.02082 0.00000 0.00000 0.00001 0.00001 -3.02080 D47 -3.11380 0.00000 0.00000 0.00005 0.00005 -3.11376 D48 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87102 D49 1.13510 0.00000 0.00000 0.00004 0.00004 1.13515 D50 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D51 -2.90775 0.00000 0.00000 0.00005 0.00005 -2.90771 D52 -0.90158 0.00000 0.00000 0.00004 0.00004 -0.90154 D53 1.77152 0.00000 0.00000 -0.00029 -0.00029 1.77123 D54 -2.49193 0.00000 0.00000 -0.00032 -0.00032 -2.49225 D55 -0.42000 0.00000 0.00000 -0.00033 -0.00033 -0.42033 D56 -0.00028 0.00000 0.00000 0.00031 0.00031 0.00004 D57 -2.16032 0.00000 0.00000 0.00037 0.00037 -2.15994 D58 2.08886 0.00000 0.00000 0.00037 0.00037 2.08923 D59 -2.08951 0.00000 0.00000 0.00038 0.00038 -2.08913 D60 2.03364 0.00000 0.00000 0.00044 0.00044 2.03407 D61 -0.00037 0.00000 0.00000 0.00044 0.00044 0.00007 D62 2.15966 0.00000 0.00000 0.00038 0.00038 2.16004 D63 -0.00038 0.00000 0.00000 0.00044 0.00044 0.00006 D64 -2.03439 0.00000 0.00000 0.00044 0.00044 -2.03395 D65 0.45425 0.00000 0.00000 0.00017 0.00017 0.45443 D66 -1.26806 0.00000 0.00000 0.00032 0.00032 -1.26774 D67 -1.77110 0.00000 0.00000 -0.00017 -0.00017 -1.77127 D68 0.42049 0.00000 0.00000 -0.00021 -0.00021 0.42027 D69 2.49239 0.00000 0.00000 -0.00020 -0.00020 2.49219 D70 -0.45446 0.00000 0.00000 0.00005 0.00005 -0.45440 D71 1.26758 0.00000 0.00000 0.00021 0.00021 1.26779 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D74 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D75 1.76581 0.00000 0.00000 -0.00001 -0.00001 1.76580 D76 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D77 -2.50767 0.00000 0.00000 0.00004 0.00004 -2.50763 D78 -2.00971 0.00000 0.00000 -0.00002 -0.00002 -2.00973 D79 2.50761 0.00000 0.00000 0.00005 0.00005 2.50766 D80 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D81 -1.90999 0.00000 0.00000 -0.00004 -0.00004 -1.91003 D82 2.69580 0.00000 0.00000 -0.00003 -0.00003 2.69577 D83 0.09891 0.00000 0.00000 -0.00002 -0.00002 0.09889 D84 1.91004 0.00000 0.00000 -0.00003 -0.00003 1.91001 D85 -0.09890 0.00000 0.00000 -0.00003 -0.00003 -0.09892 D86 -2.69573 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D87 -0.15835 0.00000 0.00000 0.00000 0.00000 -0.15835 D88 -2.24088 0.00000 0.00000 0.00000 0.00000 -2.24088 D89 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 D90 0.15835 0.00000 0.00000 0.00002 0.00002 0.15837 D91 2.24087 0.00000 0.00000 0.00002 0.00002 2.24089 D92 -1.92725 0.00000 0.00000 0.00003 0.00003 -1.92722 D93 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D94 -1.57647 0.00000 0.00000 0.00002 0.00002 -1.57645 D95 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D96 0.48231 0.00000 0.00000 0.00002 0.00002 0.48233 D97 -2.59451 0.00000 0.00000 -0.00002 -0.00002 -2.59452 D98 2.59451 0.00000 0.00000 0.00002 0.00002 2.59453 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-2.798770D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3866 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3866 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0891 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5151 -DE/DX = 0.0 ! ! R8 R(5,15) 2.3157 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5151 -DE/DX = 0.0 ! ! R11 R(7,17) 2.3155 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(11,23) 2.3499 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,23) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7791 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.4535 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.2863 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.7792 -DE/DX = 0.0 ! ! A5 A(1,2,5) 118.4544 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.2855 -DE/DX = 0.0 ! ! A7 A(2,5,6) 119.2216 -DE/DX = 0.0 ! ! A8 A(2,5,9) 120.2529 -DE/DX = 0.0 ! ! A9 A(2,5,15) 98.9687 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.5329 -DE/DX = 0.0 ! ! A11 A(6,5,15) 99.6559 -DE/DX = 0.0 ! ! A12 A(9,5,15) 93.7164 -DE/DX = 0.0 ! ! A13 A(1,7,8) 119.2228 -DE/DX = 0.0 ! ! A14 A(1,7,12) 120.2485 -DE/DX = 0.0 ! ! A15 A(1,7,17) 98.9721 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.5325 -DE/DX = 0.0 ! ! A17 A(8,7,17) 99.6491 -DE/DX = 0.0 ! ! A18 A(12,7,17) 93.7276 -DE/DX = 0.0 ! ! A19 A(5,9,10) 107.6879 -DE/DX = 0.0 ! ! A20 A(5,9,11) 109.4899 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.7299 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6688 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2795 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.6655 -DE/DX = 0.0 ! ! A25 A(9,11,23) 123.5195 -DE/DX = 0.0 ! ! A26 A(7,12,9) 112.7312 -DE/DX = 0.0 ! ! A27 A(7,12,13) 109.4941 -DE/DX = 0.0 ! ! A28 A(7,12,14) 107.6832 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.6644 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.2788 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6695 -DE/DX = 0.0 ! ! A32 A(12,13,23) 123.505 -DE/DX = 0.0 ! ! A33 A(5,15,16) 88.4733 -DE/DX = 0.0 ! ! A34 A(5,15,17) 106.8151 -DE/DX = 0.0 ! ! A35 A(5,15,19) 106.889 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.1134 -DE/DX = 0.0 ! ! A37 A(16,15,19) 114.2779 -DE/DX = 0.0 ! ! A38 A(17,15,19) 108.9919 -DE/DX = 0.0 ! ! A39 A(7,17,15) 106.8175 -DE/DX = 0.0 ! ! A40 A(7,17,18) 88.4756 -DE/DX = 0.0 ! ! A41 A(7,17,20) 106.8861 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1113 -DE/DX = 0.0 ! ! A43 A(15,17,20) 108.993 -DE/DX = 0.0 ! ! A44 A(18,17,20) 114.2774 -DE/DX = 0.0 ! ! A45 A(15,19,21) 106.8825 -DE/DX = 0.0 ! ! A46 A(17,20,21) 106.8821 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7872 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.887 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7874 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8869 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(11,23,13) 60.4793 -DE/DX = 0.0 ! ! A54 A(11,23,21) 104.4996 -DE/DX = 0.0 ! ! A55 A(13,23,21) 104.5088 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0021 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 166.1601 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -166.1632 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 171.6781 -DE/DX = 0.0 ! ! D6 D(2,1,7,12) -34.4336 -DE/DX = 0.0 ! ! D7 D(2,1,7,17) 65.2532 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 5.5894 -DE/DX = 0.0 ! ! D9 D(3,1,7,12) 159.4776 -DE/DX = 0.0 ! ! D10 D(3,1,7,17) -100.8355 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -171.6755 -DE/DX = 0.0 ! ! D12 D(1,2,5,9) 34.4274 -DE/DX = 0.0 ! ! D13 D(1,2,5,15) -65.2452 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -5.5857 -DE/DX = 0.0 ! ! D15 D(4,2,5,9) -159.4828 -DE/DX = 0.0 ! ! D16 D(4,2,5,15) 100.8447 -DE/DX = 0.0 ! ! D17 D(2,5,9,10) 88.0191 -DE/DX = 0.0 ! ! D18 D(2,5,9,11) -157.5513 -DE/DX = 0.0 ! ! D19 D(2,5,9,12) -32.6008 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -66.7953 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 47.6344 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 172.5848 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -169.346 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -54.9163 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 70.0342 -DE/DX = 0.0 ! ! D26 D(2,5,15,16) -71.9795 -DE/DX = 0.0 ! ! D27 D(2,5,15,17) 56.5206 -DE/DX = 0.0 ! ! D28 D(2,5,15,19) 173.075 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) 49.9034 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 178.4035 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) -65.0421 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 166.5956 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -64.9044 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) 51.6501 -DE/DX = 0.0 ! ! D35 D(1,7,12,9) 32.6257 -DE/DX = 0.0 ! ! D36 D(1,7,12,13) 157.5789 -DE/DX = 0.0 ! ! D37 D(1,7,12,14) -87.9909 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -172.5679 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -47.6147 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 66.8154 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -70.0193 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 54.9339 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 169.3641 -DE/DX = 0.0 ! ! D44 D(1,7,17,15) -56.5246 -DE/DX = 0.0 ! ! D45 D(1,7,17,18) 71.9746 -DE/DX = 0.0 ! ! D46 D(1,7,17,20) -173.08 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -178.4079 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -49.9087 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) 65.0367 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 64.899 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -166.6019 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) -51.6565 -DE/DX = 0.0 ! ! D53 D(5,9,11,23) 101.5005 -DE/DX = 0.0 ! ! D54 D(10,9,11,23) -142.777 -DE/DX = 0.0 ! ! D55 D(12,9,11,23) -24.0644 -DE/DX = 0.0 ! ! D56 D(5,9,12,7) -0.0159 -DE/DX = 0.0 ! ! D57 D(5,9,12,13) -123.777 -DE/DX = 0.0 ! ! D58 D(5,9,12,14) 119.6829 -DE/DX = 0.0 ! ! D59 D(10,9,12,7) -119.7202 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.5187 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0214 -DE/DX = 0.0 ! ! D62 D(11,9,12,7) 123.7395 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0216 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.5617 -DE/DX = 0.0 ! ! D65 D(9,11,23,13) 26.0269 -DE/DX = 0.0 ! ! D66 D(9,11,23,21) -72.6545 -DE/DX = 0.0 ! ! D67 D(7,12,13,23) -101.4768 -DE/DX = 0.0 ! ! D68 D(9,12,13,23) 24.0921 -DE/DX = 0.0 ! ! D69 D(14,12,13,23) 142.8037 -DE/DX = 0.0 ! ! D70 D(12,13,23,11) -26.0385 -DE/DX = 0.0 ! ! D71 D(12,13,23,21) 72.6272 -DE/DX = 0.0 ! ! D72 D(5,15,17,7) 0.0012 -DE/DX = 0.0 ! ! D73 D(5,15,17,18) -101.1755 -DE/DX = 0.0 ! ! D74 D(5,15,17,20) 115.1487 -DE/DX = 0.0 ! ! D75 D(16,15,17,7) 101.1737 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.003 -DE/DX = 0.0 ! ! D77 D(16,15,17,20) -143.6787 -DE/DX = 0.0 ! ! D78 D(19,15,17,7) -115.148 -DE/DX = 0.0 ! ! D79 D(19,15,17,18) 143.6753 -DE/DX = 0.0 ! ! D80 D(19,15,17,20) -0.0004 -DE/DX = 0.0 ! ! D81 D(5,15,19,21) -109.4345 -DE/DX = 0.0 ! ! D82 D(16,15,19,21) 154.4577 -DE/DX = 0.0 ! ! D83 D(17,15,19,21) 5.667 -DE/DX = 0.0 ! ! D84 D(7,17,20,21) 109.437 -DE/DX = 0.0 ! ! D85 D(15,17,20,21) -5.6663 -DE/DX = 0.0 ! ! D86 D(18,17,20,21) -154.454 -DE/DX = 0.0 ! ! D87 D(15,19,21,20) -9.073 -DE/DX = 0.0 ! ! D88 D(15,19,21,22) -128.3929 -DE/DX = 0.0 ! ! D89 D(15,19,21,23) 110.4227 -DE/DX = 0.0 ! ! D90 D(17,20,21,19) 9.0726 -DE/DX = 0.0 ! ! D91 D(17,20,21,22) 128.3924 -DE/DX = 0.0 ! ! D92 D(17,20,21,23) -110.4232 -DE/DX = 0.0 ! ! D93 D(19,21,23,11) -27.6341 -DE/DX = 0.0 ! ! D94 D(19,21,23,13) -90.3251 -DE/DX = 0.0 ! ! D95 D(20,21,23,11) 90.3253 -DE/DX = 0.0 ! ! D96 D(20,21,23,13) 27.6343 -DE/DX = 0.0 ! ! D97 D(22,21,23,11) -148.6543 -DE/DX = 0.0 ! ! D98 D(22,21,23,13) 148.6547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722470 0.355277 0.045401 2 6 0 -2.722502 1.763032 0.045884 3 1 0 -2.156888 -0.184962 -0.711338 4 1 0 -2.156918 2.303817 -0.710462 5 6 0 -3.664830 2.423406 0.819576 6 1 0 -3.767120 3.503605 0.725860 7 6 0 -3.664758 -0.305650 0.818660 8 1 0 -3.767003 -1.385792 0.724262 9 6 0 -4.111694 1.837522 2.143449 10 1 0 -3.422513 2.200232 2.918705 11 1 0 -5.094746 2.241746 2.408839 12 6 0 -4.111441 0.279344 2.142991 13 1 0 -5.094272 -0.125337 2.408517 14 1 0 -3.421849 -0.083587 2.917780 15 6 0 -5.580804 1.753638 -0.295339 16 1 0 -5.300947 2.403937 -1.107314 17 6 0 -5.580652 0.364417 -0.295765 18 1 0 -5.300688 -0.285291 -1.108175 19 8 0 -6.664188 2.206586 0.453847 20 8 0 -6.663926 -0.089253 0.453147 21 6 0 -7.272327 1.058413 1.037701 22 1 0 -8.349102 1.058356 0.822872 23 1 0 -7.104674 1.058098 2.123503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 H 1.088299 2.165175 0.000000 4 H 2.165176 1.088299 2.488779 0.000000 5 C 2.400948 1.386606 3.379523 2.151539 0.000000 6 H 3.386191 2.140838 4.273630 2.468859 1.089071 7 C 1.386601 2.400931 2.151542 3.379514 2.729056 8 H 2.140846 3.386188 2.468888 4.273643 3.811761 9 C 2.920411 2.516979 4.007683 3.490471 1.515120 10 H 3.485656 2.989023 4.524176 3.844907 2.124821 11 H 3.843475 3.382346 4.924980 4.285409 2.145558 12 C 2.516921 2.920332 3.490424 4.007599 2.558885 13 H 3.382418 3.843600 4.285473 4.925126 3.326278 14 H 2.988695 3.485236 3.844594 4.523703 3.278188 15 C 3.200248 2.878613 3.956567 3.492567 2.315725 16 H 3.489169 2.896378 4.091980 3.170558 2.527877 17 C 2.878486 3.200292 3.492375 3.956666 3.025524 18 H 2.896251 3.489201 3.170335 4.092059 3.705306 19 O 4.373936 3.987488 5.233824 4.656238 3.029343 20 O 3.987347 4.373973 4.656026 5.233918 3.929669 21 C 4.709592 4.709681 5.547327 5.547478 3.863265 22 H 5.723440 5.723540 6.499474 6.499649 4.879116 23 H 4.900630 4.900700 5.836275 5.836391 3.923878 6 7 8 9 10 6 H 0.000000 7 C 3.811759 0.000000 8 H 4.889398 1.089070 0.000000 9 C 2.214526 2.558906 3.538737 0.000000 10 H 2.574122 3.278463 4.218273 1.098886 0.000000 11 H 2.487428 3.326073 4.214231 1.095546 1.748728 12 C 3.538739 1.515123 2.214523 1.558178 2.183155 13 H 4.214485 2.145616 2.487390 2.211003 2.909182 14 H 4.218018 2.124764 2.574178 2.183148 2.283820 15 C 2.719316 3.025374 3.766362 2.848334 3.897145 16 H 2.631049 3.705178 4.479922 3.507508 4.447340 17 C 3.766579 2.315509 2.719009 3.205876 4.284927 18 H 4.480094 2.527721 2.630802 4.061170 5.091280 19 O 3.185789 3.929503 4.622985 3.083211 4.072348 20 O 4.623255 3.029098 3.185386 3.617108 4.671988 21 C 4.285170 3.863055 4.284820 3.437920 4.434298 22 H 5.194537 4.878894 5.194153 4.506290 5.474274 23 H 4.367285 3.923702 4.366981 3.092867 3.936385 11 12 13 14 15 11 H 0.000000 12 C 2.211014 0.000000 13 H 2.367082 1.095549 0.000000 14 H 2.909429 1.098888 1.748740 0.000000 15 C 2.790534 3.205935 3.328376 4.284928 0.000000 16 H 3.525927 4.061195 4.336012 5.091185 1.077271 17 C 3.327965 2.848394 2.790978 3.897179 1.389221 18 H 4.335633 3.507592 3.526374 4.447363 2.212780 19 O 2.507265 3.617179 3.423920 4.672111 1.392897 20 O 3.423538 3.083280 2.507705 4.072531 2.264869 21 C 2.832341 3.437996 2.832723 4.434528 2.263091 22 H 3.808745 4.506367 3.809109 5.474532 3.065500 23 H 2.349947 3.092940 2.350205 3.936689 2.942235 16 17 18 19 20 16 H 0.000000 17 C 2.212801 0.000000 18 H 2.689227 1.077270 0.000000 19 O 2.081970 2.264852 3.241681 0.000000 20 O 3.241720 1.392899 2.081965 2.295839 0.000000 21 C 3.209028 2.263079 3.209000 1.424436 1.424426 22 H 3.850644 3.065488 3.850605 2.072087 2.072082 23 H 3.937371 2.942225 3.937359 2.073838 2.073827 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098669 1.800067 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109574 -0.704029 -0.726605 2 6 0 2.109704 0.703726 -0.726718 3 1 0 2.649184 -1.244652 -1.501810 4 1 0 2.649442 1.244127 -1.501988 5 6 0 1.194150 1.364537 0.078121 6 1 0 1.088861 2.444708 -0.012541 7 6 0 1.193908 -1.364519 0.078360 8 1 0 1.088418 -2.444689 -0.012068 9 6 0 0.792254 0.779262 1.416597 10 1 0 1.507297 1.142217 2.167948 11 1 0 -0.181219 1.183713 1.714911 12 6 0 0.792329 -0.778916 1.416792 13 1 0 -0.181001 -1.183369 1.715576 14 1 0 1.507693 -1.141603 2.167970 15 6 0 -0.758503 0.694525 -0.971075 16 1 0 -0.506200 1.344450 -1.792326 17 6 0 -0.758510 -0.694696 -0.970917 18 1 0 -0.506249 -1.344777 -1.792055 19 8 0 -1.815884 1.147916 -0.185870 20 8 0 -1.815883 -1.147922 -0.185605 21 6 0 -2.404048 0.000061 0.418703 22 1 0 -3.487473 0.000041 0.240414 23 1 0 -2.199769 0.000182 1.498214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127515 0.9486925 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906266 0.509928 0.367132 -0.051752 -0.043943 0.007379 2 C 0.509928 4.906196 -0.051750 0.367130 0.553436 -0.042415 3 H 0.367132 -0.051750 0.624218 -0.007408 0.006077 -0.000145 4 H -0.051752 0.367130 -0.007408 0.624219 -0.052126 -0.007995 5 C -0.043943 0.553436 0.006077 -0.052126 4.999247 0.361913 6 H 0.007379 -0.042415 -0.000145 -0.007995 0.361913 0.613634 7 C 0.553401 -0.043944 -0.052128 0.006077 -0.022711 0.000137 8 H -0.042416 0.007379 -0.007994 -0.000145 0.000137 -0.000004 9 C -0.031232 -0.023519 -0.000156 0.005698 0.374478 -0.051200 10 H 0.001687 -0.005860 -0.000001 -0.000050 -0.039429 -0.000657 11 H 0.001074 0.003492 0.000017 -0.000199 -0.033822 -0.000664 12 C -0.023518 -0.031229 0.005698 -0.000156 -0.033027 0.005215 13 H 0.003494 0.001073 -0.000199 0.000017 0.001390 -0.000156 14 H -0.005866 0.001689 -0.000050 -0.000001 0.002383 -0.000112 15 C -0.022839 -0.016884 -0.000074 0.000631 0.109649 -0.008899 16 H 0.002107 -0.004214 0.000020 0.000298 -0.018621 -0.000379 17 C -0.016904 -0.022830 0.000631 -0.000074 -0.006325 0.001099 18 H -0.004215 0.002106 0.000298 0.000020 0.001041 -0.000034 19 O 0.000474 0.000580 0.000001 -0.000014 -0.010793 0.000523 20 O 0.000580 0.000474 -0.000014 0.000001 -0.000388 -0.000011 21 C -0.000126 -0.000126 0.000000 0.000000 0.000260 -0.000038 22 H 0.000006 0.000006 0.000000 0.000000 -0.000074 0.000000 23 H -0.000062 -0.000062 0.000000 0.000000 0.000715 0.000009 7 8 9 10 11 12 1 C 0.553401 -0.042416 -0.031232 0.001687 0.001074 -0.023518 2 C -0.043944 0.007379 -0.023519 -0.005860 0.003492 -0.031229 3 H -0.052128 -0.007994 -0.000156 -0.000001 0.000017 0.005698 4 H 0.006077 -0.000145 0.005698 -0.000050 -0.000199 -0.000156 5 C -0.022711 0.000137 0.374478 -0.039429 -0.033822 -0.033027 6 H 0.000137 -0.000004 -0.051200 -0.000657 -0.000664 0.005215 7 C 4.999290 0.361915 -0.033020 0.002385 0.001387 0.374473 8 H 0.361915 0.613631 0.005215 -0.000112 -0.000156 -0.051199 9 C -0.033020 0.005215 5.060601 0.375818 0.352741 0.333679 10 H 0.002385 -0.000112 0.375818 0.602096 -0.042571 -0.034061 11 H 0.001387 -0.000156 0.352741 -0.042571 0.605954 -0.027675 12 C 0.374473 -0.051199 0.333679 -0.034061 -0.027675 5.060580 13 H -0.033811 -0.000667 -0.027677 0.004404 -0.012412 0.352752 14 H -0.039439 -0.000655 -0.034060 -0.012447 0.004406 0.375820 15 C -0.006324 0.001100 -0.004115 0.002064 -0.010515 -0.014423 16 H 0.001041 -0.000034 0.000460 -0.000059 0.000523 0.000286 17 C 0.109667 -0.008905 -0.014419 0.000341 0.000553 -0.004126 18 H -0.018631 -0.000381 0.000286 0.000003 -0.000050 0.000462 19 O -0.000389 -0.000011 -0.004502 0.000029 0.013086 0.000321 20 O -0.010799 0.000524 0.000320 -0.000028 0.000124 -0.004492 21 C 0.000260 -0.000038 -0.000449 -0.000014 -0.000292 -0.000449 22 H -0.000074 0.000000 0.000065 -0.000002 0.000259 0.000066 23 H 0.000715 0.000009 0.000523 0.000088 -0.001806 0.000521 13 14 15 16 17 18 1 C 0.003494 -0.005866 -0.022839 0.002107 -0.016904 -0.004215 2 C 0.001073 0.001689 -0.016884 -0.004214 -0.022830 0.002106 3 H -0.000199 -0.000050 -0.000074 0.000020 0.000631 0.000298 4 H 0.000017 -0.000001 0.000631 0.000298 -0.000074 0.000020 5 C 0.001390 0.002383 0.109649 -0.018621 -0.006325 0.001041 6 H -0.000156 -0.000112 -0.008899 -0.000379 0.001099 -0.000034 7 C -0.033811 -0.039439 -0.006324 0.001041 0.109667 -0.018631 8 H -0.000667 -0.000655 0.001100 -0.000034 -0.008905 -0.000381 9 C -0.027677 -0.034060 -0.004115 0.000460 -0.014419 0.000286 10 H 0.004404 -0.012447 0.002064 -0.000059 0.000341 0.000003 11 H -0.012412 0.004406 -0.010515 0.000523 0.000553 -0.000050 12 C 0.352752 0.375820 -0.014423 0.000286 -0.004126 0.000462 13 H 0.605941 -0.042566 0.000554 -0.000050 -0.010500 0.000522 14 H -0.042566 0.602092 0.000341 0.000003 0.002065 -0.000059 15 C 0.000554 0.000341 4.923717 0.381031 0.490222 -0.042178 16 H -0.000050 0.000003 0.381031 0.540690 -0.042177 -0.000192 17 C -0.010500 0.002065 0.490222 -0.042177 4.923714 0.381034 18 H 0.000522 -0.000059 -0.042178 -0.000192 0.381034 0.540699 19 O 0.000123 -0.000028 0.230651 -0.036732 -0.039178 0.002500 20 O 0.013071 0.000029 -0.039177 0.002500 0.230647 -0.036732 21 C -0.000291 -0.000014 -0.058174 0.005649 -0.058176 0.005649 22 H 0.000259 -0.000002 0.003983 0.000081 0.003982 0.000081 23 H -0.001802 0.000088 0.004888 -0.000394 0.004888 -0.000394 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 2 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 3 H 0.000001 -0.000014 0.000000 0.000000 0.000000 4 H -0.000014 0.000001 0.000000 0.000000 0.000000 5 C -0.010793 -0.000388 0.000260 -0.000074 0.000715 6 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 7 C -0.000389 -0.010799 0.000260 -0.000074 0.000715 8 H -0.000011 0.000524 -0.000038 0.000000 0.000009 9 C -0.004502 0.000320 -0.000449 0.000065 0.000523 10 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 11 H 0.013086 0.000124 -0.000292 0.000259 -0.001806 12 C 0.000321 -0.004492 -0.000449 0.000066 0.000521 13 H 0.000123 0.013071 -0.000291 0.000259 -0.001802 14 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 15 C 0.230651 -0.039177 -0.058174 0.003983 0.004888 16 H -0.036732 0.002500 0.005649 0.000081 -0.000394 17 C -0.039178 0.230647 -0.058176 0.003982 0.004888 18 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 19 O 8.190558 -0.042487 0.255653 -0.035468 -0.050948 20 O -0.042487 8.190572 0.255656 -0.035469 -0.050949 21 C 0.255653 0.255656 4.669071 0.366229 0.360618 22 H -0.035468 -0.035469 0.366229 0.618286 -0.072752 23 H -0.050948 -0.050949 0.360618 -0.072752 0.665554 Mulliken charges: 1 1 C -0.110652 2 C -0.110655 3 H 0.115826 4 H 0.115828 5 C -0.149465 6 H 0.122802 7 C -0.149478 8 H 0.122809 9 C -0.285535 10 H 0.146374 11 H 0.146546 12 C -0.285516 13 H 0.146531 14 H 0.146382 15 C 0.074773 16 H 0.168164 17 C 0.074772 18 H 0.168165 19 O -0.473950 20 O -0.473953 21 C 0.199142 22 H 0.150538 23 H 0.140551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005173 5 C -0.026663 7 C -0.026669 9 C 0.007385 12 C 0.007397 15 C 0.242937 17 C 0.242937 19 O -0.473950 20 O -0.473953 21 C 0.490231 Electronic spatial extent (au): = 1462.8660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3306 YYY= -0.0014 ZZZ= -4.5902 XYY= 4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3311 YYYY= -454.0201 ZZZZ= -400.8120 XXXY= -0.0009 XXXZ= -25.2474 YYYX= 0.0023 YYYZ= 0.0012 ZZZX= 1.4230 ZZZY= -0.0020 XXYY= -270.3032 XXZZ= -230.4581 YYZZ= -137.0172 XXYZ= 0.0020 YYXZ= -2.4753 ZZXY= 0.0009 N-N= 6.505347832262D+02 E-N=-2.466038069479D+03 KE= 4.958567424572D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G(d)|C9H12O2|ST3515|23-J an-2018|0||# opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.7224702958,0.35 52769856,0.045400669|C,-2.7225020533,1.763031522,0.0458843459|H,-2.156 8877421,-0.1849619823,-0.7113381179|H,-2.1569175141,2.3038169824,-0.71 0461688|C,-3.6648303314,2.4234062832,0.8195763026|H,-3.7671201251,3.50 36048717,0.7258600397|C,-3.6647584311,-0.3056497041,0.818659991|H,-3.7 670025278,-1.3857924053,0.724261765|C,-4.1116940829,1.8375217857,2.143 4493009|H,-3.4225131481,2.2002324928,2.9187049211|H,-5.094746334,2.241 7458896,2.4088394129|C,-4.1114414201,0.2793440501,2.1429912842|H,-5.09 42723996,-0.125336537,2.4085165858|H,-3.4218493855,-0.0835871732,2.917 7801427|C,-5.5808037912,1.7536375624,-0.2953387301|H,-5.3009467604,2.4 039367409,-1.1073139558|C,-5.5806521465,0.3644166126,-0.2957647315|H,- 5.300688208,-0.2852905985,-1.1081752772|O,-6.6641880992,2.2065858241,0 .453846876|O,-6.6639259671,-0.0892528024,0.4531474185|C,-7.2723269974, 1.0584128523,1.037700608|H,-8.3491023088,1.0583564113,0.8228722977|H,- 7.1046740505,1.058097786,2.1235025396||Version=EM64W-G09RevD.01|State= 1-A|HF=-500.488669|RMSD=4.500e-009|RMSF=2.224e-006|Dipole=-0.111084,0. 000006,-0.1022999|Quadrupole=-1.0473456,-1.3270051,2.3743508,0.0009193 ,-2.0478128,-0.0013167|PG=C01 [X(C9H12O2)]||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 1 hours 13 minutes 21.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:40:59 2018.