Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8188. 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 08-Feb-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=H:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.07209 0.68499 -0.7489 C 2.07595 -0.67698 -0.751 H 2.72088 1.25957 -1.40658 H 2.72787 -1.24564 -1.41081 O -1.8165 -1.14093 -0.21853 O -1.81596 1.14002 -0.20953 C -0.6761 0.74001 -0.91416 H -0.58862 1.27893 -1.85281 C -0.67728 -0.73609 -0.91959 H -0.58596 -1.2703 -1.86039 C 0.82644 0.77541 1.43621 H 1.62775 1.14591 2.08891 H -0.10881 1.17448 1.84502 C 0.82969 -0.7819 1.43375 H -0.10509 -1.18622 1.8385 H 1.63044 -1.15104 2.08807 C 1.04272 1.33966 0.03517 H 0.9953 2.42695 -0.02056 C 1.05218 -1.34041 0.03182 H 1.00765 -2.42742 -0.02975 C -2.34202 -0.00274 0.44429 H -3.43389 -0.00231 0.35494 H -2.04988 -0.00727 1.50421 Add virtual bond connecting atoms C17 and C7 Dist= 3.88D+00. Add virtual bond connecting atoms C19 and C9 Dist= 3.90D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.362 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0879 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4502 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.088 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.4495 calculate D2E/DX2 analytically ! ! R6 R(5,9) 1.3976 calculate D2E/DX2 analytically ! ! R7 R(5,21) 1.4181 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3985 calculate D2E/DX2 analytically ! ! R9 R(6,21) 1.4178 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0859 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.4761 calculate D2E/DX2 analytically ! ! R12 R(7,17) 2.0531 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(9,19) 2.0643 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0979 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0959 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.5573 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.5258 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.096 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.098 calculate D2E/DX2 analytically ! ! R21 R(14,19) 1.5254 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0898 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.0897 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0955 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.7029 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 117.0197 calculate D2E/DX2 analytically ! ! A3 A(3,1,17) 120.7785 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.6886 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 117.0557 calculate D2E/DX2 analytically ! ! A6 A(4,2,19) 120.7641 calculate D2E/DX2 analytically ! ! A7 A(9,5,21) 107.7007 calculate D2E/DX2 analytically ! ! A8 A(7,6,21) 107.7116 calculate D2E/DX2 analytically ! ! A9 A(6,7,8) 111.0532 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 106.6925 calculate D2E/DX2 analytically ! ! A11 A(6,7,17) 111.4597 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 119.5491 calculate D2E/DX2 analytically ! ! A13 A(8,7,17) 100.7951 calculate D2E/DX2 analytically ! ! A14 A(9,7,17) 107.124 calculate D2E/DX2 analytically ! ! A15 A(5,9,7) 106.7666 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 111.1431 calculate D2E/DX2 analytically ! ! A17 A(5,9,19) 111.5258 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 119.6795 calculate D2E/DX2 analytically ! ! A19 A(7,9,19) 106.8806 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 100.6529 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 106.1528 calculate D2E/DX2 analytically ! ! A22 A(12,11,14) 109.687 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 108.5194 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 111.5009 calculate D2E/DX2 analytically ! ! A25 A(13,11,17) 109.1975 calculate D2E/DX2 analytically ! ! A26 A(14,11,17) 111.5959 calculate D2E/DX2 analytically ! ! A27 A(11,14,15) 111.5031 calculate D2E/DX2 analytically ! ! A28 A(11,14,16) 109.6802 calculate D2E/DX2 analytically ! ! A29 A(11,14,19) 111.5861 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.1365 calculate D2E/DX2 analytically ! ! A31 A(15,14,19) 109.1929 calculate D2E/DX2 analytically ! ! A32 A(16,14,19) 108.5554 calculate D2E/DX2 analytically ! ! A33 A(1,17,7) 102.2632 calculate D2E/DX2 analytically ! ! A34 A(1,17,11) 115.4763 calculate D2E/DX2 analytically ! ! A35 A(1,17,18) 116.9798 calculate D2E/DX2 analytically ! ! A36 A(7,17,11) 101.414 calculate D2E/DX2 analytically ! ! A37 A(7,17,18) 103.3754 calculate D2E/DX2 analytically ! ! A38 A(11,17,18) 114.1898 calculate D2E/DX2 analytically ! ! A39 A(2,19,9) 102.0536 calculate D2E/DX2 analytically ! ! A40 A(2,19,14) 115.5808 calculate D2E/DX2 analytically ! ! A41 A(2,19,20) 117.0606 calculate D2E/DX2 analytically ! ! A42 A(9,19,14) 101.1977 calculate D2E/DX2 analytically ! ! A43 A(9,19,20) 103.4 calculate D2E/DX2 analytically ! ! A44 A(14,19,20) 114.2815 calculate D2E/DX2 analytically ! ! A45 A(5,21,6) 107.0904 calculate D2E/DX2 analytically ! ! A46 A(5,21,22) 109.3623 calculate D2E/DX2 analytically ! ! A47 A(5,21,23) 110.415 calculate D2E/DX2 analytically ! ! A48 A(6,21,22) 109.3827 calculate D2E/DX2 analytically ! ! A49 A(6,21,23) 110.4447 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0881 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.021 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,19) -172.0318 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,4) 171.9333 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,19) -0.0776 calculate D2E/DX2 analytically ! ! D5 D(2,1,17,7) -63.612 calculate D2E/DX2 analytically ! ! D6 D(2,1,17,11) 45.5292 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,18) -175.7165 calculate D2E/DX2 analytically ! ! D8 D(3,1,17,7) 108.4211 calculate D2E/DX2 analytically ! ! D9 D(3,1,17,11) -142.4376 calculate D2E/DX2 analytically ! ! D10 D(3,1,17,18) -3.6834 calculate D2E/DX2 analytically ! ! D11 D(1,2,19,9) 63.4419 calculate D2E/DX2 analytically ! ! D12 D(1,2,19,14) -45.3646 calculate D2E/DX2 analytically ! ! D13 D(1,2,19,20) 175.478 calculate D2E/DX2 analytically ! ! D14 D(4,2,19,9) -108.6472 calculate D2E/DX2 analytically ! ! D15 D(4,2,19,14) 142.5463 calculate D2E/DX2 analytically ! ! D16 D(4,2,19,20) 3.3889 calculate D2E/DX2 analytically ! ! D17 D(21,5,9,7) -12.1426 calculate D2E/DX2 analytically ! ! D18 D(21,5,9,10) -144.2847 calculate D2E/DX2 analytically ! ! D19 D(21,5,9,19) 104.2708 calculate D2E/DX2 analytically ! ! D20 D(9,5,21,6) 19.8264 calculate D2E/DX2 analytically ! ! D21 D(9,5,21,22) 138.2553 calculate D2E/DX2 analytically ! ! D22 D(9,5,21,23) -100.4628 calculate D2E/DX2 analytically ! ! D23 D(21,6,7,8) 144.0026 calculate D2E/DX2 analytically ! ! D24 D(21,6,7,9) 12.1572 calculate D2E/DX2 analytically ! ! D25 D(21,6,7,17) -104.4692 calculate D2E/DX2 analytically ! ! D26 D(7,6,21,5) -19.8326 calculate D2E/DX2 analytically ! ! D27 D(7,6,21,22) -138.2483 calculate D2E/DX2 analytically ! ! D28 D(7,6,21,23) 100.4377 calculate D2E/DX2 analytically ! ! D29 D(6,7,9,5) -0.007 calculate D2E/DX2 analytically ! ! D30 D(6,7,9,10) 127.2435 calculate D2E/DX2 analytically ! ! D31 D(6,7,9,19) -119.472 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,5) -126.9566 calculate D2E/DX2 analytically ! ! D33 D(8,7,9,10) 0.294 calculate D2E/DX2 analytically ! ! D34 D(8,7,9,19) 113.5784 calculate D2E/DX2 analytically ! ! D35 D(17,7,9,5) 119.4683 calculate D2E/DX2 analytically ! ! D36 D(17,7,9,10) -113.2812 calculate D2E/DX2 analytically ! ! D37 D(17,7,9,19) 0.0033 calculate D2E/DX2 analytically ! ! D38 D(6,7,17,1) 172.8647 calculate D2E/DX2 analytically ! ! D39 D(6,7,17,11) 53.3303 calculate D2E/DX2 analytically ! ! D40 D(6,7,17,18) -65.2043 calculate D2E/DX2 analytically ! ! D41 D(8,7,17,1) -69.2372 calculate D2E/DX2 analytically ! ! D42 D(8,7,17,11) 171.2284 calculate D2E/DX2 analytically ! ! D43 D(8,7,17,18) 52.6939 calculate D2E/DX2 analytically ! ! D44 D(9,7,17,1) 56.5015 calculate D2E/DX2 analytically ! ! D45 D(9,7,17,11) -63.0329 calculate D2E/DX2 analytically ! ! D46 D(9,7,17,18) 178.4325 calculate D2E/DX2 analytically ! ! D47 D(5,9,19,2) -172.8148 calculate D2E/DX2 analytically ! ! D48 D(5,9,19,14) -53.3191 calculate D2E/DX2 analytically ! ! D49 D(5,9,19,20) 65.2419 calculate D2E/DX2 analytically ! ! D50 D(7,9,19,2) -56.471 calculate D2E/DX2 analytically ! ! D51 D(7,9,19,14) 63.0247 calculate D2E/DX2 analytically ! ! D52 D(7,9,19,20) -178.4143 calculate D2E/DX2 analytically ! ! D53 D(10,9,19,2) 69.233 calculate D2E/DX2 analytically ! ! D54 D(10,9,19,14) -171.2713 calculate D2E/DX2 analytically ! ! D55 D(10,9,19,20) -52.7103 calculate D2E/DX2 analytically ! ! D56 D(12,11,14,15) 117.4621 calculate D2E/DX2 analytically ! ! D57 D(12,11,14,16) 0.1938 calculate D2E/DX2 analytically ! ! D58 D(12,11,14,19) -120.135 calculate D2E/DX2 analytically ! ! D59 D(13,11,14,15) 0.1708 calculate D2E/DX2 analytically ! ! D60 D(13,11,14,16) -117.0976 calculate D2E/DX2 analytically ! ! D61 D(13,11,14,19) 122.5736 calculate D2E/DX2 analytically ! ! D62 D(17,11,14,15) -122.2434 calculate D2E/DX2 analytically ! ! D63 D(17,11,14,16) 120.4883 calculate D2E/DX2 analytically ! ! D64 D(17,11,14,19) 0.1595 calculate D2E/DX2 analytically ! ! D65 D(12,11,17,1) 77.7986 calculate D2E/DX2 analytically ! ! D66 D(12,11,17,7) -172.5545 calculate D2E/DX2 analytically ! ! D67 D(12,11,17,18) -62.1036 calculate D2E/DX2 analytically ! ! D68 D(13,11,17,1) -166.9049 calculate D2E/DX2 analytically ! ! D69 D(13,11,17,7) -57.2581 calculate D2E/DX2 analytically ! ! D70 D(13,11,17,18) 53.1928 calculate D2E/DX2 analytically ! ! D71 D(14,11,17,1) -43.1787 calculate D2E/DX2 analytically ! ! D72 D(14,11,17,7) 66.4681 calculate D2E/DX2 analytically ! ! D73 D(14,11,17,18) 176.9191 calculate D2E/DX2 analytically ! ! D74 D(11,14,19,2) 42.918 calculate D2E/DX2 analytically ! ! D75 D(11,14,19,9) -66.3981 calculate D2E/DX2 analytically ! ! D76 D(11,14,19,20) -176.7925 calculate D2E/DX2 analytically ! ! D77 D(15,14,19,2) 166.6373 calculate D2E/DX2 analytically ! ! D78 D(15,14,19,9) 57.3211 calculate D2E/DX2 analytically ! ! D79 D(15,14,19,20) -53.0733 calculate D2E/DX2 analytically ! ! D80 D(16,14,19,2) -78.0685 calculate D2E/DX2 analytically ! ! D81 D(16,14,19,9) 172.6153 calculate D2E/DX2 analytically ! ! D82 D(16,14,19,20) 62.2209 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 2.072088 0.684985 -0.748895 2 6 0 2.075953 -0.676983 -0.750996 3 1 0 2.720877 1.259574 -1.406575 4 1 0 2.727872 -1.245641 -1.410806 5 8 0 -1.816500 -1.140929 -0.218527 6 8 0 -1.815961 1.140023 -0.209529 7 6 0 -0.676102 0.740010 -0.914155 8 1 0 -0.588623 1.278932 -1.852813 9 6 0 -0.677279 -0.736090 -0.919592 10 1 0 -0.585963 -1.270299 -1.860387 11 6 0 0.826438 0.775407 1.436214 12 1 0 1.627747 1.145913 2.088908 13 1 0 -0.108810 1.174484 1.845021 14 6 0 0.829693 -0.781901 1.433751 15 1 0 -0.105092 -1.186222 1.838502 16 1 0 1.630443 -1.151036 2.088070 17 6 0 1.042724 1.339660 0.035173 18 1 0 0.995296 2.426952 -0.020556 19 6 0 1.052184 -1.340413 0.031823 20 1 0 1.007647 -2.427418 -0.029749 21 6 0 -2.342021 -0.002742 0.444291 22 1 0 -3.433891 -0.002313 0.354935 23 1 0 -2.049879 -0.007274 1.504211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361975 0.000000 3 H 1.087944 2.143820 0.000000 4 H 2.143711 1.087989 2.505228 0.000000 5 O 4.328553 3.956003 5.268934 4.699342 0.000000 6 O 3.951569 4.329168 4.693624 5.270757 2.280970 7 C 2.753704 3.099725 3.471583 3.971966 2.307019 8 H 2.941223 3.484188 3.339505 4.191417 3.167696 9 C 3.099615 2.759022 3.970805 3.477929 1.397573 10 H 3.481923 2.944243 4.188245 3.344284 2.055885 11 C 2.516848 2.907682 3.450328 3.975627 3.660004 12 H 2.909127 3.404246 3.664185 4.379247 4.734632 13 H 3.424080 3.865284 4.311293 4.950170 3.540561 14 C 2.908478 2.517398 3.976386 3.451035 3.140264 15 H 3.864732 3.423709 4.949600 4.311290 2.676254 16 H 3.407990 2.912645 4.383221 3.668165 4.147518 17 C 1.450156 2.398431 2.213876 3.407985 3.793791 18 H 2.173570 3.366864 2.502289 4.292150 4.546995 19 C 2.398325 1.449499 3.407852 2.213163 2.886489 20 H 3.367085 2.173821 4.292402 2.502617 3.109099 21 C 4.623961 4.626209 5.536432 5.539855 1.418087 22 H 5.657440 5.660092 6.525063 6.529244 2.059432 23 H 4.748297 4.749417 5.730418 5.732171 2.075443 6 7 8 9 10 6 O 0.000000 7 C 1.398494 0.000000 8 H 2.055733 1.085895 0.000000 9 C 2.306640 1.476110 2.222403 0.000000 10 H 3.169839 2.223696 2.549244 1.085732 0.000000 11 C 3.134276 2.789823 3.615748 3.177359 4.128846 12 H 4.140286 3.806687 4.524064 4.231566 5.131815 13 H 2.671465 2.850200 3.730296 3.408304 4.464828 14 C 3.659733 3.177467 4.130394 2.794868 3.618558 15 H 3.540186 3.407865 4.465041 2.852560 3.730963 16 H 4.733457 4.231969 5.134156 3.813632 4.529569 17 C 2.876076 2.053087 2.495891 2.859847 3.613538 18 H 3.097590 2.537295 2.680283 3.689256 4.422106 19 C 3.799614 2.865311 3.620092 2.064325 2.503777 20 H 4.553210 3.694562 4.428168 2.547820 2.688820 21 C 1.417791 2.274278 3.161294 2.273619 3.162591 22 H 2.059429 3.125225 3.822472 3.124381 3.824413 23 H 2.075551 2.879964 3.880619 2.879240 3.880567 11 12 13 14 15 11 C 0.000000 12 H 1.097898 0.000000 13 H 1.095935 1.753832 0.000000 14 C 1.557313 2.186913 2.208478 0.000000 15 H 2.208523 2.916211 2.360718 1.095957 0.000000 16 H 2.186898 2.296951 2.914124 1.097996 1.753740 17 C 1.525804 2.144206 2.151479 2.549985 3.309011 18 H 2.208686 2.547723 2.503618 3.526921 4.209748 19 C 2.549504 3.277909 3.310635 1.525398 2.151081 20 H 3.527034 4.200229 4.211287 2.209350 2.503821 21 C 3.410067 4.447834 2.887064 3.412607 2.889343 22 H 4.463677 5.472227 3.829017 4.466514 3.831907 23 H 2.981679 3.898287 2.297923 2.982775 2.298666 16 17 18 19 20 16 H 0.000000 17 C 3.280757 0.000000 18 H 4.201394 1.089752 0.000000 19 C 2.144388 2.680092 3.768159 0.000000 20 H 2.549938 3.767801 4.854394 1.089658 0.000000 21 C 4.449838 3.664140 4.154176 3.671528 4.162216 22 H 5.474559 4.684359 5.065572 4.692524 5.075074 23 H 3.897929 3.679198 4.186103 3.683474 4.190298 21 22 23 21 C 0.000000 22 H 1.095520 0.000000 23 H 1.099453 1.798986 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 2.072088 0.684985 -0.748895 2 6 0 2.075953 -0.676983 -0.750996 3 1 0 2.720877 1.259574 -1.406575 4 1 0 2.727872 -1.245641 -1.410806 5 8 0 -1.816500 -1.140929 -0.218527 6 8 0 -1.815961 1.140023 -0.209529 7 6 0 -0.676102 0.740010 -0.914155 8 1 0 -0.588623 1.278932 -1.852813 9 6 0 -0.677279 -0.736090 -0.919592 10 1 0 -0.585963 -1.270299 -1.860387 11 6 0 0.826438 0.775407 1.436214 12 1 0 1.627747 1.145913 2.088908 13 1 0 -0.108810 1.174484 1.845021 14 6 0 0.829693 -0.781901 1.433751 15 1 0 -0.105092 -1.186222 1.838502 16 1 0 1.630443 -1.151036 2.088070 17 6 0 1.042724 1.339660 0.035173 18 1 0 0.995296 2.426952 -0.020556 19 6 0 1.052184 -1.340413 0.031823 20 1 0 1.007647 -2.427418 -0.029749 21 6 0 -2.342021 -0.002742 0.444291 22 1 0 -3.433891 -0.002313 0.354935 23 1 0 -2.049879 -0.007274 1.504211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9210564 1.0456535 0.9818524 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.915678746429 1.294434023043 -1.415206383151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.915678746429 1.294434023043 -1.415206383151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.915678746429 1.294434023043 -1.415206383151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.915678746429 1.294434023043 -1.415206383151 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.922982547134 -1.279312498685 -1.419176697756 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.922982547134 -1.279312498685 -1.419176697756 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.922982547134 -1.279312498685 -1.419176697756 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.922982547134 -1.279312498685 -1.419176697756 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 5.141712270576 2.380249876395 -2.658041466227 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 5.141712270576 2.380249876395 -2.658041466227 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 5.154930921801 -2.353920377555 -2.666036897496 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 5.154930921801 -2.353920377555 -2.666036897496 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -3.432687604860 -2.156043405430 -0.412956113505 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O5 Shell 14 SP 3 bf 36 - 39 -3.432687604860 -2.156043405430 -0.412956113505 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O5 Shell 15 SP 1 bf 40 - 43 -3.432687604860 -2.156043405430 -0.412956113505 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -3.432687604860 -2.156043405430 -0.412956113505 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -3.431669057885 2.154331196831 -0.395952357761 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 -3.431669057885 2.154331196831 -0.395952357761 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 -3.431669057885 2.154331196831 -0.395952357761 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -3.431669057885 2.154331196831 -0.395952357761 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.277647715078 1.398416184938 -1.727502523872 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.277647715078 1.398416184938 -1.727502523872 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.277647715078 1.398416184938 -1.727502523872 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.277647715078 1.398416184938 -1.727502523872 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -1.112336366340 2.416831172516 -3.501309076314 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -1.112336366340 2.416831172516 -3.501309076314 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.279871912763 -1.391008559822 -1.737776964856 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.279871912763 -1.391008559822 -1.737776964856 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.279871912763 -1.391008559822 -1.737776964856 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.279871912763 -1.391008559822 -1.737776964856 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.107309677604 -2.400517266928 -3.515621862044 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.107309677604 -2.400517266928 -3.515621862044 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.561741388389 1.465306831015 2.714051197353 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 1.561741388389 1.465306831015 2.714051197353 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 1.561741388389 1.465306831015 2.714051197353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.561741388389 1.465306831015 2.714051197353 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 3.075995943703 2.165461707020 3.947464105930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 3.075995943703 2.165461707020 3.947464105930 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -0.205621200636 2.219453060630 3.486584468559 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -0.205621200636 2.219453060630 3.486584468559 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 1.567892457473 -1.477578793515 2.709396801887 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 1.567892457473 -1.477578793515 2.709396801887 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 1.567892457473 -1.477578793515 2.709396801887 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 1.567892457473 -1.477578793515 2.709396801887 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -0.198595182925 -2.241634759605 3.474265343899 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -0.198595182925 -2.241634759605 3.474265343899 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 3.081090660875 -2.175142844168 3.945880515431 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 3.081090660875 -2.175142844168 3.945880515431 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.970462690954 2.531590472135 0.066467406408 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.970462690954 2.531590472135 0.066467406408 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.970462690954 2.531590472135 0.066467406408 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.970462690954 2.531590472135 0.066467406408 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 1.880836752578 4.586274578293 -0.038845141251 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 1.880836752578 4.586274578293 -0.038845141251 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 55 S 6 bf 154 - 154 1.988339518278 -2.533013513942 0.060136823863 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 56 SP 3 bf 155 - 158 1.988339518278 -2.533013513942 0.060136823863 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 57 SP 1 bf 159 - 162 1.988339518278 -2.533013513942 0.060136823863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 58 D 1 bf 163 - 168 1.988339518278 -2.533013513942 0.060136823863 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 1.904176792842 -4.587155269320 -0.056217393591 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 1.904176792842 -4.587155269320 -0.056217393591 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.425778379630 -0.005181690970 0.839588382442 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.425778379630 -0.005181690970 0.839588382442 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.425778379630 -0.005181690970 0.839588382442 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.425778379630 -0.005181690970 0.839588382442 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.489113652347 -0.004371005836 0.670730014112 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.489113652347 -0.004371005836 0.670730014112 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.873710007686 -0.013745927831 2.842546905210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -3.873710007686 -0.013745927831 2.842546905210 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 654.9425492164 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 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508970152 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0099 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= 1.06D-01 9.24D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.28D-02 4.33D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-04 1.91D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.60D-07 9.64D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.62D-10 2.69D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-13 6.40D-08. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.27D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 388 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 -- -19.17180 -19.17146 -10.28795 -10.24850 -10.24819 Alpha occ. eigenvalues -- -10.19530 -10.19520 -10.18136 -10.18117 -10.17435 Alpha occ. eigenvalues -- -10.17363 -1.10294 -1.00972 -0.83283 -0.75957 Alpha occ. eigenvalues -- -0.73618 -0.72566 -0.63614 -0.61378 -0.59576 Alpha occ. eigenvalues -- -0.58994 -0.52699 -0.51048 -0.49391 -0.47740 Alpha occ. eigenvalues -- -0.44702 -0.44121 -0.43177 -0.39775 -0.39469 Alpha occ. eigenvalues -- -0.39039 -0.38678 -0.37943 -0.35102 -0.34404 Alpha occ. eigenvalues -- -0.32701 -0.31547 -0.31483 -0.27908 -0.21697 Alpha occ. eigenvalues -- -0.20031 Alpha virt. eigenvalues -- 0.00507 0.02387 0.08379 0.11005 0.11679 Alpha virt. eigenvalues -- 0.12492 0.13251 0.13695 0.14540 0.15237 Alpha virt. eigenvalues -- 0.16672 0.17136 0.17615 0.19003 0.20448 Alpha virt. eigenvalues -- 0.20748 0.22588 0.23275 0.23554 0.24924 Alpha virt. eigenvalues -- 0.27467 0.29843 0.31088 0.34530 0.41856 Alpha virt. eigenvalues -- 0.43463 0.48176 0.49636 0.51373 0.52062 Alpha virt. eigenvalues -- 0.54328 0.54404 0.55399 0.57060 0.57515 Alpha virt. eigenvalues -- 0.60730 0.61292 0.62190 0.62376 0.66518 Alpha virt. eigenvalues -- 0.67499 0.69702 0.72215 0.73030 0.76378 Alpha virt. eigenvalues -- 0.77716 0.80241 0.81017 0.81339 0.82720 Alpha virt. eigenvalues -- 0.83694 0.85176 0.86393 0.86915 0.88009 Alpha virt. eigenvalues -- 0.88170 0.89180 0.89829 0.92212 0.93500 Alpha virt. eigenvalues -- 0.93796 0.95178 0.98690 1.02376 1.02921 Alpha virt. eigenvalues -- 1.05638 1.09517 1.09672 1.12960 1.14409 Alpha virt. eigenvalues -- 1.16497 1.20512 1.22434 1.24567 1.27421 Alpha virt. eigenvalues -- 1.35158 1.37394 1.41773 1.44539 1.48625 Alpha virt. eigenvalues -- 1.48831 1.52064 1.52666 1.53277 1.58738 Alpha virt. eigenvalues -- 1.62071 1.69689 1.72526 1.73339 1.74700 Alpha virt. eigenvalues -- 1.77210 1.78702 1.84250 1.84988 1.86891 Alpha virt. eigenvalues -- 1.93803 1.94447 1.95842 1.96752 1.99046 Alpha virt. eigenvalues -- 1.99232 2.00917 2.03237 2.05633 2.08342 Alpha virt. eigenvalues -- 2.14107 2.17194 2.17916 2.20202 2.23407 Alpha virt. eigenvalues -- 2.23771 2.27929 2.29471 2.29606 2.34306 Alpha virt. eigenvalues -- 2.39508 2.40307 2.41139 2.44230 2.46548 Alpha virt. eigenvalues -- 2.47657 2.49590 2.55212 2.56246 2.58126 Alpha virt. eigenvalues -- 2.63257 2.65327 2.67554 2.68331 2.74546 Alpha virt. eigenvalues -- 2.77662 2.78295 2.81163 2.89907 2.91458 Alpha virt. eigenvalues -- 3.04018 3.08173 3.98808 4.11950 4.13065 Alpha virt. eigenvalues -- 4.26010 4.27747 4.36589 4.37464 4.46450 Alpha virt. eigenvalues -- 4.52269 4.67289 4.92155 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17180 -19.17146 -10.28795 -10.24850 -10.24819 1 1 C 1S 0.00000 0.00003 -0.00002 -0.00009 0.00006 2 2S -0.00002 0.00012 -0.00008 -0.00014 0.00013 3 2PX 0.00000 -0.00002 0.00002 0.00008 -0.00007 4 2PY -0.00001 0.00000 0.00005 0.00001 0.00002 5 2PZ -0.00001 -0.00001 0.00001 0.00001 0.00005 6 3S 0.00038 -0.00100 0.00018 0.00056 0.00051 7 3PX -0.00020 0.00046 -0.00027 -0.00005 -0.00025 8 3PY -0.00025 0.00011 -0.00026 0.00022 -0.00041 9 3PZ 0.00014 -0.00020 0.00019 0.00001 0.00021 10 4XX 0.00000 0.00001 -0.00001 -0.00006 0.00002 11 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00008 12 4ZZ 0.00000 0.00006 -0.00003 -0.00009 0.00007 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00000 14 4XZ 0.00000 0.00002 -0.00002 0.00001 0.00000 15 4YZ 0.00000 -0.00001 0.00000 0.00006 -0.00005 16 2 C 1S 0.00003 0.00000 -0.00002 -0.00009 -0.00006 17 2S 0.00012 -0.00002 -0.00008 -0.00014 -0.00013 18 2PX -0.00002 0.00000 0.00002 0.00008 0.00007 19 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00002 20 2PZ -0.00001 -0.00001 0.00001 0.00001 -0.00005 21 3S -0.00101 0.00037 0.00018 0.00056 -0.00051 22 3PX 0.00046 -0.00019 -0.00027 -0.00005 0.00026 23 3PY -0.00011 0.00024 0.00026 -0.00021 -0.00041 24 3PZ -0.00020 0.00014 0.00019 0.00001 -0.00021 25 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00002 26 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00008 27 4ZZ 0.00006 0.00000 -0.00003 -0.00009 -0.00007 28 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00000 29 4XZ 0.00002 0.00000 -0.00002 0.00001 0.00000 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00005 31 3 H 1S 0.00002 0.00001 0.00003 0.00001 0.00001 32 2S 0.00009 -0.00008 0.00015 -0.00016 0.00019 33 4 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 34 2S -0.00008 0.00009 0.00015 -0.00015 -0.00019 35 5 O 1S 0.99268 0.00654 -0.00008 -0.00005 -0.00015 36 2S 0.02573 0.00023 -0.00003 0.00002 -0.00043 37 2PX 0.00035 0.00000 0.00009 -0.00009 -0.00008 38 2PY 0.00085 -0.00002 -0.00001 0.00003 -0.00003 39 2PZ 0.00001 0.00002 -0.00007 0.00007 0.00001 40 3S 0.01329 -0.00006 0.00132 0.00030 0.00395 41 3PX 0.00036 -0.00014 -0.00057 0.00028 0.00069 42 3PY 0.00042 0.00012 -0.00030 -0.00064 0.00033 43 3PZ -0.00014 0.00000 0.00038 -0.00027 0.00004 44 4XX -0.00823 -0.00003 -0.00014 -0.00025 -0.00048 45 4YY -0.00829 -0.00010 -0.00051 -0.00004 -0.00042 46 4ZZ -0.00823 -0.00004 -0.00005 -0.00012 -0.00035 47 4XY 0.00000 -0.00001 0.00013 -0.00012 -0.00016 48 4XZ 0.00004 0.00002 0.00019 0.00029 0.00035 49 4YZ -0.00003 0.00000 -0.00024 0.00000 0.00011 50 6 O 1S -0.00653 0.99268 -0.00008 -0.00005 0.00015 51 2S -0.00011 0.02573 -0.00003 0.00001 0.00044 52 2PX 0.00000 0.00035 0.00009 -0.00009 0.00008 53 2PY 0.00003 -0.00085 0.00001 -0.00003 -0.00003 54 2PZ 0.00002 0.00001 -0.00007 0.00007 -0.00001 55 3S -0.00024 0.01328 0.00132 0.00039 -0.00397 56 3PX -0.00014 0.00036 -0.00057 0.00031 -0.00070 57 3PY -0.00011 -0.00042 0.00029 0.00064 0.00034 58 3PZ 0.00000 -0.00014 0.00038 -0.00027 -0.00003 59 4XX 0.00008 -0.00823 -0.00014 -0.00026 0.00048 60 4YY 0.00001 -0.00830 -0.00051 -0.00005 0.00042 61 4ZZ 0.00006 -0.00823 -0.00005 -0.00013 0.00035 62 4XY 0.00001 0.00000 -0.00013 0.00012 -0.00016 63 4XZ 0.00002 0.00004 0.00019 0.00029 -0.00035 64 4YZ 0.00000 0.00003 0.00024 0.00000 0.00011 65 7 C 1S -0.00001 0.00001 -0.00015 0.70580 -0.69880 66 2S 0.00003 0.00030 -0.00040 0.03475 -0.03530 67 2PX 0.00004 -0.00029 -0.00006 -0.00049 0.00039 68 2PY 0.00000 0.00014 0.00014 0.00007 0.00008 69 2PZ -0.00003 0.00018 0.00000 0.00051 -0.00052 70 3S 0.00047 -0.00234 0.00107 -0.00820 0.01973 71 3PX -0.00038 0.00117 -0.00061 -0.00005 -0.00006 72 3PY -0.00009 -0.00050 -0.00050 -0.00039 -0.00448 73 3PZ 0.00042 -0.00075 0.00086 -0.00096 0.00247 74 4XX -0.00004 0.00015 0.00008 -0.00627 0.00591 75 4YY -0.00009 0.00009 -0.00005 -0.00647 0.00574 76 4ZZ -0.00003 0.00005 -0.00003 -0.00617 0.00580 77 4XY -0.00002 -0.00008 0.00005 -0.00012 0.00002 78 4XZ 0.00001 -0.00008 -0.00017 -0.00019 0.00016 79 4YZ 0.00002 0.00006 -0.00001 -0.00009 0.00000 80 8 H 1S 0.00002 0.00011 0.00006 -0.00026 -0.00001 81 2S 0.00011 0.00004 0.00030 0.00146 -0.00112 82 9 C 1S 0.00001 -0.00001 -0.00016 0.69851 0.70609 83 2S 0.00031 0.00004 -0.00040 0.03437 0.03564 84 2PX -0.00029 0.00003 -0.00006 -0.00049 -0.00039 85 2PY -0.00015 -0.00001 -0.00014 -0.00007 0.00007 86 2PZ 0.00018 -0.00003 0.00000 0.00050 0.00053 87 3S -0.00235 0.00043 0.00106 -0.00788 -0.01975 88 3PX 0.00118 -0.00037 -0.00061 -0.00004 0.00006 89 3PY 0.00050 0.00009 0.00050 0.00046 -0.00447 90 3PZ -0.00076 0.00040 0.00086 -0.00088 -0.00250 91 4XX 0.00014 -0.00004 0.00008 -0.00621 -0.00597 92 4YY 0.00009 -0.00009 -0.00005 -0.00641 -0.00581 93 4ZZ 0.00005 -0.00003 -0.00003 -0.00611 -0.00587 94 4XY 0.00008 0.00002 -0.00005 0.00012 0.00002 95 4XZ -0.00007 0.00001 -0.00017 -0.00019 -0.00016 96 4YZ -0.00006 -0.00002 0.00001 0.00009 0.00000 97 10 H 1S 0.00010 0.00003 0.00006 -0.00026 0.00001 98 2S 0.00003 0.00011 0.00030 0.00146 0.00113 99 11 C 1S -0.00001 -0.00001 -0.00003 -0.00008 0.00013 100 2S -0.00004 -0.00004 -0.00009 -0.00009 0.00028 101 2PX 0.00002 -0.00002 0.00007 0.00013 -0.00015 102 2PY 0.00002 0.00001 0.00003 0.00003 0.00001 103 2PZ 0.00000 -0.00002 0.00000 0.00018 -0.00025 104 3S 0.00039 0.00014 0.00085 -0.00032 -0.00020 105 3PX -0.00010 -0.00002 -0.00015 -0.00044 0.00118 106 3PY -0.00001 0.00009 0.00011 -0.00017 0.00083 107 3PZ -0.00020 0.00017 -0.00046 -0.00009 0.00032 108 4XX -0.00003 0.00000 -0.00006 -0.00005 0.00011 109 4YY -0.00002 -0.00001 -0.00004 -0.00008 0.00010 110 4ZZ -0.00001 -0.00002 0.00002 -0.00010 0.00015 111 4XY 0.00000 0.00000 -0.00003 0.00000 -0.00006 112 4XZ -0.00001 0.00002 -0.00002 -0.00001 0.00002 113 4YZ 0.00000 0.00000 -0.00002 -0.00003 -0.00004 114 12 H 1S 0.00001 -0.00002 0.00000 0.00004 -0.00010 115 2S 0.00005 -0.00007 0.00012 0.00043 -0.00077 116 13 H 1S -0.00003 0.00007 -0.00007 -0.00002 0.00016 117 2S -0.00005 -0.00025 -0.00011 -0.00027 0.00019 118 14 C 1S -0.00001 -0.00001 -0.00003 -0.00008 -0.00013 119 2S -0.00004 -0.00004 -0.00009 -0.00009 -0.00028 120 2PX -0.00002 0.00002 0.00007 0.00012 0.00015 121 2PY -0.00001 -0.00002 -0.00003 -0.00003 0.00001 122 2PZ -0.00002 0.00000 0.00000 0.00017 0.00025 123 3S 0.00013 0.00039 0.00084 -0.00032 0.00019 124 3PX -0.00002 -0.00011 -0.00014 -0.00042 -0.00119 125 3PY -0.00008 0.00001 -0.00011 0.00016 0.00082 126 3PZ 0.00018 -0.00020 -0.00045 -0.00009 -0.00031 127 4XX 0.00000 -0.00003 -0.00006 -0.00005 -0.00011 128 4YY -0.00001 -0.00002 -0.00004 -0.00008 -0.00010 129 4ZZ -0.00002 -0.00001 0.00002 -0.00009 -0.00015 130 4XY 0.00000 0.00000 0.00003 0.00000 -0.00006 131 4XZ 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 132 4YZ 0.00000 0.00000 0.00001 0.00003 -0.00004 133 15 H 1S 0.00007 -0.00003 -0.00007 -0.00002 -0.00016 134 2S -0.00025 -0.00005 -0.00011 -0.00026 -0.00018 135 16 H 1S -0.00002 0.00000 0.00000 0.00004 0.00010 136 2S -0.00007 0.00005 0.00012 0.00042 0.00077 137 17 C 1S 0.00001 -0.00001 0.00005 0.00000 0.00009 138 2S 0.00005 -0.00011 0.00017 -0.00041 0.00087 139 2PX -0.00002 -0.00003 -0.00002 0.00005 0.00005 140 2PY 0.00000 0.00000 -0.00006 0.00007 -0.00011 141 2PZ 0.00001 0.00000 0.00003 -0.00005 0.00016 142 3S -0.00040 0.00072 -0.00105 0.00189 -0.00391 143 3PX 0.00011 0.00013 0.00021 -0.00125 0.00127 144 3PY 0.00020 -0.00026 0.00071 -0.00049 0.00141 145 3PZ -0.00018 -0.00018 -0.00049 -0.00002 0.00000 146 4XX 0.00000 0.00006 0.00003 -0.00006 0.00005 147 4YY 0.00000 0.00001 0.00005 -0.00019 0.00025 148 4ZZ 0.00001 0.00001 0.00003 -0.00014 0.00019 149 4XY -0.00001 -0.00002 -0.00002 0.00008 -0.00012 150 4XZ 0.00001 0.00000 0.00003 0.00008 -0.00013 151 4YZ 0.00001 0.00001 0.00002 0.00002 -0.00005 152 18 H 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00007 153 2S -0.00004 0.00006 -0.00023 0.00004 -0.00004 154 19 C 1S -0.00001 0.00001 0.00005 0.00000 -0.00010 155 2S -0.00011 0.00004 0.00017 -0.00040 -0.00087 156 2PX -0.00003 -0.00002 -0.00002 0.00006 -0.00005 157 2PY 0.00000 0.00000 0.00005 -0.00007 -0.00011 158 2PZ 0.00000 0.00001 0.00003 -0.00005 -0.00016 159 3S 0.00073 -0.00039 -0.00104 0.00180 0.00391 160 3PX 0.00012 0.00011 0.00021 -0.00121 -0.00128 161 3PY 0.00027 -0.00019 -0.00070 0.00045 0.00141 162 3PZ -0.00018 -0.00018 -0.00048 -0.00002 0.00001 163 4XX 0.00006 0.00000 0.00003 -0.00005 -0.00005 164 4YY 0.00001 0.00000 0.00005 -0.00018 -0.00026 165 4ZZ 0.00001 0.00001 0.00003 -0.00014 -0.00019 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0.74252 174 2PY 0.53467 175 2PZ 0.71330 176 3S 0.45233 177 3PX 0.25980 178 3PY 0.10120 179 3PZ 0.22320 180 4XX 0.01419 181 4YY 0.00388 182 4ZZ 0.01332 183 4XY 0.01631 184 4XZ 0.00733 185 4YZ 0.02192 186 22 H 1S 0.54026 187 2S 0.30624 188 23 H 1S 0.54207 189 2S 0.32317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925743 0.613185 0.366460 -0.049827 0.000581 0.000846 2 C 0.613185 4.922730 -0.049716 0.366392 0.000808 0.000575 3 H 0.366460 -0.049716 0.612936 -0.007626 0.000001 -0.000022 4 H -0.049827 0.366392 -0.007626 0.613113 -0.000021 0.000001 5 O 0.000581 0.000808 0.000001 -0.000021 8.195419 -0.047296 6 O 0.000846 0.000575 -0.000022 0.000001 -0.047296 8.196889 7 C -0.023144 -0.021726 0.001540 -0.000080 -0.035874 0.236138 8 H -0.002109 0.002383 0.000070 0.000036 0.002520 -0.039092 9 C -0.021974 -0.022413 -0.000084 0.001541 0.236832 -0.035803 10 H 0.002445 -0.002066 0.000036 0.000058 -0.039026 0.002529 11 C -0.025578 -0.029398 0.004696 -0.000172 0.000740 -0.001052 12 H -0.005701 0.002369 0.000089 0.000003 -0.000020 -0.000042 13 H 0.004725 0.000688 -0.000183 0.000016 -0.000219 0.009280 14 C -0.029418 -0.025737 -0.000168 0.004701 -0.001036 0.000721 15 H 0.000691 0.004710 0.000016 -0.000184 0.009223 -0.000216 16 H 0.002347 -0.005692 0.000004 0.000089 -0.000043 -0.000021 17 C 0.427996 -0.047651 -0.049418 0.006004 -0.000670 -0.023661 18 H -0.039364 0.007268 -0.006599 -0.000136 -0.000019 0.001059 19 C -0.047920 0.429453 0.005996 -0.049449 -0.023307 -0.000668 20 H 0.007263 -0.039414 -0.000137 -0.006595 0.001037 -0.000019 21 C -0.000171 -0.000165 0.000001 0.000001 0.257468 0.257728 22 H 0.000007 0.000007 0.000000 0.000000 -0.032110 -0.032138 23 H -0.000100 -0.000097 0.000000 0.000000 -0.052868 -0.052932 7 8 9 10 11 12 1 C -0.023144 -0.002109 -0.021974 0.002445 -0.025578 -0.005701 2 C -0.021726 0.002383 -0.022413 -0.002066 -0.029398 0.002369 3 H 0.001540 0.000070 -0.000084 0.000036 0.004696 0.000089 4 H -0.000080 0.000036 0.001541 0.000058 -0.000172 0.000003 5 O -0.035874 0.002520 0.236832 -0.039026 0.000740 -0.000020 6 O 0.236138 -0.039092 -0.035803 0.002529 -0.001052 -0.000042 7 C 4.933240 0.371321 0.373625 -0.040404 -0.014481 0.003031 8 H 0.371321 0.577392 -0.040434 -0.002766 0.001578 -0.000082 9 C 0.373625 -0.040434 4.933604 0.371095 -0.016606 0.000226 10 H -0.040404 -0.002766 0.371095 0.576804 0.000244 0.000005 11 C -0.014481 0.001578 -0.016606 0.000244 5.055765 0.371616 12 H 0.003031 -0.000082 0.000226 0.000005 0.371616 0.602834 13 H -0.009579 0.000447 0.001940 -0.000053 0.357699 -0.040691 14 C -0.016429 0.000236 -0.013966 0.001528 0.345588 -0.033717 15 H 0.001935 -0.000053 -0.009626 0.000445 -0.030450 0.004496 16 H 0.000226 0.000005 0.002997 -0.000081 -0.033848 -0.011052 17 C 0.242423 -0.033447 -0.018564 0.002068 0.367859 -0.036507 18 H -0.018363 -0.000391 0.001818 -0.000067 -0.045725 -0.001648 19 C -0.018321 0.002077 0.240670 -0.032899 -0.037984 0.001903 20 H 0.001764 -0.000065 -0.017958 -0.000341 0.005360 -0.000128 21 C -0.059667 0.005622 -0.059797 0.005614 -0.000986 0.000021 22 H 0.003616 0.000079 0.003627 0.000077 0.000112 -0.000003 23 H 0.003123 -0.000509 0.003097 -0.000507 -0.000716 0.000134 13 14 15 16 17 18 1 C 0.004725 -0.029418 0.000691 0.002347 0.427996 -0.039364 2 C 0.000688 -0.025737 0.004710 -0.005692 -0.047651 0.007268 3 H -0.000183 -0.000168 0.000016 0.000004 -0.049418 -0.006599 4 H 0.000016 0.004701 -0.000184 0.000089 0.006004 -0.000136 5 O -0.000219 -0.001036 0.009223 -0.000043 -0.000670 -0.000019 6 O 0.009280 0.000721 -0.000216 -0.000021 -0.023661 0.001059 7 C -0.009579 -0.016429 0.001935 0.000226 0.242423 -0.018363 8 H 0.000447 0.000236 -0.000053 0.000005 -0.033447 -0.000391 9 C 0.001940 -0.013966 -0.009626 0.002997 -0.018564 0.001818 10 H -0.000053 0.001528 0.000445 -0.000081 0.002068 -0.000067 11 C 0.357699 0.345588 -0.030450 -0.033848 0.367859 -0.045725 12 H -0.040691 -0.033717 0.004496 -0.011052 -0.036507 -0.001648 13 H 0.607217 -0.030501 -0.012392 0.004494 -0.036440 -0.000660 14 C -0.030501 5.054719 0.357771 0.371670 -0.037894 0.005360 15 H -0.012392 0.357771 0.607455 -0.040850 0.001856 -0.000152 16 H 0.004494 0.371670 -0.040850 0.603248 0.001951 -0.000127 17 C -0.036440 -0.037894 0.001856 0.001951 5.045188 0.362365 18 H -0.000660 0.005360 -0.000152 -0.000127 0.362365 0.611971 19 C 0.001893 0.368256 -0.036432 -0.036651 -0.016175 0.000197 20 H -0.000151 -0.045780 -0.000673 -0.001617 0.000185 -0.000012 21 C -0.000270 -0.001002 -0.000275 0.000021 0.001151 -0.000104 22 H 0.000152 0.000110 0.000151 -0.000003 -0.000168 0.000001 23 H -0.000403 -0.000688 -0.000416 0.000135 0.001844 0.000012 19 20 21 22 23 1 C -0.047920 0.007263 -0.000171 0.000007 -0.000100 2 C 0.429453 -0.039414 -0.000165 0.000007 -0.000097 3 H 0.005996 -0.000137 0.000001 0.000000 0.000000 4 H -0.049449 -0.006595 0.000001 0.000000 0.000000 5 O -0.023307 0.001037 0.257468 -0.032110 -0.052868 6 O -0.000668 -0.000019 0.257728 -0.032138 -0.052932 7 C -0.018321 0.001764 -0.059667 0.003616 0.003123 8 H 0.002077 -0.000065 0.005622 0.000079 -0.000509 9 C 0.240670 -0.017958 -0.059797 0.003627 0.003097 10 H -0.032899 -0.000341 0.005614 0.000077 -0.000507 11 C -0.037984 0.005360 -0.000986 0.000112 -0.000716 12 H 0.001903 -0.000128 0.000021 -0.000003 0.000134 13 H 0.001893 -0.000151 -0.000270 0.000152 -0.000403 14 C 0.368256 -0.045780 -0.001002 0.000110 -0.000688 15 H -0.036432 -0.000673 -0.000275 0.000151 -0.000416 16 H -0.036651 -0.001617 0.000021 -0.000003 0.000135 17 C -0.016175 0.000185 0.001151 -0.000168 0.001844 18 H 0.000197 -0.000012 -0.000104 0.000001 0.000012 19 C 5.044716 0.362395 0.001173 -0.000165 0.001822 20 H 0.362395 0.611800 -0.000101 0.000001 0.000011 21 C 0.001173 -0.000101 4.672315 0.370596 0.356263 22 H -0.000165 0.000001 0.370596 0.602178 -0.069634 23 H 0.001822 0.000011 0.356263 -0.069634 0.677671 Mulliken charges: 1 1 C -0.106982 2 C -0.106493 3 H 0.122108 4 H 0.122134 5 O -0.472120 6 O -0.472806 7 C 0.086089 8 H 0.155182 9 C 0.086152 10 H 0.155262 11 C -0.274262 12 H 0.142862 13 H 0.142993 14 C -0.274325 15 H 0.142970 16 H 0.142798 17 C -0.160294 18 H 0.123314 19 C -0.160580 20 H 0.123175 21 C 0.194564 22 H 0.153506 23 H 0.134756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015125 2 C 0.015641 5 O -0.472120 6 O -0.472806 7 C 0.241271 9 C 0.241414 11 C 0.011592 14 C 0.011442 17 C -0.036980 19 C -0.037406 21 C 0.482827 APT charges: 1 1 C -0.497302 2 C -0.495406 3 H 0.605487 4 H 0.605724 5 O -0.302366 6 O -0.304395 7 C -0.403461 8 H 0.515195 9 C -0.404371 10 H 0.515363 11 C -0.861080 12 H 0.545095 13 H 0.343503 14 C -0.861578 15 H 0.343282 16 H 0.545300 17 C -0.628313 18 H 0.489181 19 C -0.628715 20 H 0.489758 21 C -0.592483 22 H 0.672236 23 H 0.309345 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.108185 2 C 0.110319 5 O -0.302366 6 O -0.304395 7 C 0.111735 9 C 0.110992 11 C 0.027519 14 C 0.027003 17 C -0.139132 19 C -0.138957 21 C 0.389098 Electronic spatial extent (au): = 1431.9711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2568 Y= 0.0004 Z= -0.0672 Tot= 0.2654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.2269 YY= -66.7888 ZZ= -61.8430 XY= 0.0064 XZ= -2.4308 YZ= -0.0209 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6073 YY= -2.1692 ZZ= 2.7765 XY= 0.0064 XZ= -2.4308 YZ= -0.0209 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.5657 YYY= 0.0345 ZZZ= -4.8289 XYY= 6.4536 XXY= -0.0570 XXZ= 2.6293 XZZ= -5.9831 YZZ= -0.0121 YYZ= -3.4778 XYZ= 0.0448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -974.6546 YYYY= -452.2090 ZZZZ= -406.4608 XXXY= 0.0477 XXXZ= -25.8907 YYYX= -0.0048 YYYZ= -0.0201 ZZZX= 4.6442 ZZZY= 0.0945 XXYY= -257.9420 XXZZ= -225.0697 YYZZ= -138.9361 XXYZ= -0.0645 YYXZ= -3.1093 ZZXY= 0.0023 N-N= 6.549425492164D+02 E-N=-2.474649217363D+03 KE= 4.956099300135D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171803 29.026133 2 O -19.171463 29.026136 3 O -10.287945 15.888199 4 O -10.248501 15.886547 5 O -10.248188 15.894778 6 O -10.195297 15.892042 7 O -10.195202 15.890074 8 O -10.181356 15.882780 9 O -10.181173 15.888907 10 O -10.174351 15.875101 11 O -10.173634 15.887205 12 O -1.102937 2.296125 13 O -1.009723 2.777950 14 O -0.832826 1.375792 15 O -0.759573 1.670092 16 O -0.736175 1.490145 17 O -0.725655 1.470797 18 O -0.636136 1.830375 19 O -0.613783 1.752381 20 O -0.595758 1.445925 21 O -0.589939 1.436521 22 O -0.526988 1.267260 23 O -0.510481 1.213908 24 O -0.493912 1.085283 25 O -0.477403 1.366000 26 O -0.447020 1.076597 27 O -0.441213 1.569805 28 O -0.431766 1.579607 29 O -0.397747 1.321159 30 O -0.394687 1.333161 31 O -0.390393 1.229048 32 O -0.386785 1.449197 33 O -0.379426 1.622674 34 O -0.351018 2.102680 35 O -0.344043 1.525436 36 O -0.327012 1.884984 37 O -0.315467 1.477260 38 O -0.314827 1.457089 39 O -0.279080 1.529844 40 O -0.216972 1.466526 41 O -0.200314 1.663445 42 V 0.005067 1.613169 43 V 0.023868 1.671273 44 V 0.083787 0.945815 45 V 0.110053 1.008100 46 V 0.116792 0.945525 47 V 0.124919 1.931888 48 V 0.132510 1.745504 49 V 0.136950 1.006935 50 V 0.145400 1.526340 51 V 0.152371 1.097845 52 V 0.166724 1.747232 53 V 0.171361 1.313198 54 V 0.176151 1.354355 55 V 0.190029 1.271999 56 V 0.204478 1.217758 57 V 0.207479 2.393264 58 V 0.225879 1.279125 59 V 0.232755 1.133260 60 V 0.235541 1.444327 61 V 0.249243 1.463106 62 V 0.274669 1.584510 63 V 0.298433 1.635921 64 V 0.310885 1.746763 65 V 0.345301 2.620882 66 V 0.418556 1.905341 67 V 0.434632 1.915921 68 V 0.481758 1.824206 69 V 0.496362 1.625572 70 V 0.513730 1.942257 71 V 0.520618 2.158883 72 V 0.543275 2.532144 73 V 0.544042 1.835536 74 V 0.553985 2.190085 75 V 0.570601 2.466151 76 V 0.575149 2.186904 77 V 0.607304 2.044760 78 V 0.612920 2.150917 79 V 0.621895 1.846598 80 V 0.623759 2.510478 81 V 0.665179 2.579771 82 V 0.674991 2.470635 83 V 0.697024 2.484250 84 V 0.722152 2.455107 85 V 0.730304 2.434846 86 V 0.763776 2.379269 87 V 0.777155 2.220020 88 V 0.802414 2.645168 89 V 0.810170 2.187402 90 V 0.813391 2.509344 91 V 0.827199 2.577990 92 V 0.836945 2.358983 93 V 0.851763 2.830973 94 V 0.863929 2.698470 95 V 0.869146 2.695322 96 V 0.880093 2.620472 97 V 0.881698 2.661730 98 V 0.891799 2.528018 99 V 0.898290 2.666073 100 V 0.922123 2.745488 101 V 0.935005 2.592457 102 V 0.937957 2.605382 103 V 0.951776 2.684783 104 V 0.986903 2.413356 105 V 1.023760 2.779906 106 V 1.029212 2.479994 107 V 1.056376 2.250754 108 V 1.095169 3.049903 109 V 1.096717 3.127186 110 V 1.129597 2.450397 111 V 1.144086 2.566364 112 V 1.164968 2.612138 113 V 1.205121 2.734462 114 V 1.224345 2.294159 115 V 1.245673 2.604770 116 V 1.274207 2.597941 117 V 1.351583 2.551393 118 V 1.373941 2.933526 119 V 1.417725 2.583216 120 V 1.445391 2.637473 121 V 1.486251 2.640600 122 V 1.488312 2.802885 123 V 1.520636 2.705223 124 V 1.526660 2.829266 125 V 1.532768 2.713399 126 V 1.587384 2.721935 127 V 1.620714 2.804383 128 V 1.696888 2.897560 129 V 1.725258 2.887542 130 V 1.733394 2.979503 131 V 1.746996 3.016319 132 V 1.772100 2.892231 133 V 1.787023 3.129159 134 V 1.842497 3.093638 135 V 1.849881 3.164289 136 V 1.868912 3.173783 137 V 1.938033 3.373964 138 V 1.944474 3.554177 139 V 1.958419 3.432607 140 V 1.967518 3.405223 141 V 1.990464 3.941712 142 V 1.992315 3.353501 143 V 2.009167 3.483623 144 V 2.032375 3.632346 145 V 2.056334 3.416285 146 V 2.083419 3.472960 147 V 2.141071 3.535037 148 V 2.171942 3.748355 149 V 2.179160 3.635957 150 V 2.202023 3.587701 151 V 2.234069 3.519484 152 V 2.237705 3.628116 153 V 2.279292 3.742544 154 V 2.294708 3.637128 155 V 2.296065 3.668673 156 V 2.343065 3.656575 157 V 2.395084 3.715784 158 V 2.403073 3.771619 159 V 2.411390 3.787095 160 V 2.442301 3.839663 161 V 2.465482 3.818199 162 V 2.476571 3.885115 163 V 2.495905 3.904125 164 V 2.552122 4.057809 165 V 2.562459 4.235006 166 V 2.581262 4.297089 167 V 2.632572 4.271865 168 V 2.653271 4.180117 169 V 2.675536 4.302534 170 V 2.683306 4.163463 171 V 2.745459 4.379143 172 V 2.776618 4.285911 173 V 2.782953 4.392366 174 V 2.811625 4.532436 175 V 2.899073 4.690852 176 V 2.914584 4.702806 177 V 3.040180 4.666351 178 V 3.081728 4.982617 179 V 3.988082 10.826772 180 V 4.119499 10.103609 181 V 4.130649 10.718717 182 V 4.260104 10.237565 183 V 4.277471 10.398948 184 V 4.365895 10.486668 185 V 4.374639 10.300142 186 V 4.464502 10.437769 187 V 4.522688 10.469799 188 V 4.672887 10.823817 189 V 4.921551 11.771526 Total kinetic energy from orbitals= 4.956099300135D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.485 0.094 159.676 1.587 -0.048 125.111 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 0.000021794 0.000028609 -0.000010558 2 6 0.000019892 -0.000028634 -0.000004797 3 1 0.000000669 -0.000001258 -0.000000851 4 1 -0.000000218 0.000000838 -0.000003306 5 8 -0.000005194 -0.000007336 -0.000017144 6 8 -0.000006700 0.000004629 -0.000014436 7 6 0.033031350 0.011569241 0.018247850 8 1 0.000008158 0.000006554 0.000009647 9 6 0.033005628 -0.011581065 0.018161940 10 1 0.000009787 -0.000007678 0.000009715 11 6 0.000013761 -0.000027763 -0.000000953 12 1 -0.000001540 0.000006510 -0.000001496 13 1 0.000000973 0.000002155 0.000005955 14 6 0.000012736 0.000028561 -0.000002953 15 1 0.000001828 -0.000002052 0.000005781 16 1 -0.000001006 -0.000006380 -0.000001110 17 6 -0.033059160 -0.011513928 -0.018233856 18 1 -0.000002452 0.000001195 -0.000008787 19 6 -0.033035065 0.011525217 -0.018149436 20 1 -0.000003838 -0.000000005 -0.000009108 21 6 -0.000027739 0.000002354 0.000023310 22 1 0.000005065 0.000000084 0.000006653 23 1 0.000011271 0.000000152 -0.000012060 ------------------------------------------------------------------- Cartesian Forces: Max 0.033059160 RMS 0.009496573 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038650137 RMS 0.004404722 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 --- -0.03269 -0.00132 0.00219 0.00447 0.00452 Eigenvalues --- 0.01247 0.01444 0.01755 0.02039 0.02194 Eigenvalues --- 0.02646 0.02793 0.03107 0.03451 0.03892 Eigenvalues --- 0.03916 0.04117 0.04394 0.04531 0.04672 Eigenvalues --- 0.04876 0.05613 0.06791 0.06939 0.07231 Eigenvalues --- 0.07871 0.08247 0.08304 0.08563 0.09004 Eigenvalues --- 0.10018 0.10170 0.10777 0.11460 0.11619 Eigenvalues --- 0.11753 0.13221 0.15629 0.18479 0.18666 Eigenvalues --- 0.23625 0.24307 0.26533 0.27005 0.28261 Eigenvalues --- 0.30677 0.31062 0.32487 0.32604 0.32617 Eigenvalues --- 0.32873 0.33449 0.33703 0.34142 0.35069 Eigenvalues --- 0.35125 0.35158 0.35771 0.35806 0.35857 Eigenvalues --- 0.35901 0.40639 0.48359 Eigenvectors required to have negative eigenvalues: R14 R12 R11 D15 D9 1 0.60842 0.60202 -0.12562 0.12066 -0.11997 D30 D32 D12 D6 D18 1 0.10936 -0.10897 0.10552 -0.10451 -0.10288 RFO step: Lambda0=3.411249523D-02 Lambda=-1.10962281D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.02881238 RMS(Int)= 0.00426105 Iteration 2 RMS(Cart)= 0.00683516 RMS(Int)= 0.00059636 Iteration 3 RMS(Cart)= 0.00001016 RMS(Int)= 0.00059632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57376 -0.00137 0.00000 0.01363 0.01402 2.58778 R2 2.05592 0.00000 0.00000 -0.00040 -0.00040 2.05552 R3 2.74040 -0.00061 0.00000 -0.02117 -0.02100 2.71940 R4 2.05600 0.00000 0.00000 0.00077 0.00077 2.05677 R5 2.73916 -0.00062 0.00000 -0.03794 -0.03774 2.70141 R6 2.64103 -0.00001 0.00000 -0.01604 -0.01589 2.62514 R7 2.67980 0.00006 0.00000 0.00606 0.00591 2.68570 R8 2.64277 -0.00001 0.00000 0.00684 0.00681 2.64958 R9 2.67924 0.00006 0.00000 -0.00109 -0.00128 2.67795 R10 2.05204 0.00000 0.00000 -0.00178 -0.00178 2.05027 R11 2.78944 0.00272 0.00000 -0.03594 -0.03617 2.75327 R12 3.87977 -0.03865 0.00000 -0.03319 -0.03293 3.84684 R13 2.05174 0.00000 0.00000 -0.00579 -0.00579 2.04595 R14 3.90101 -0.03861 0.00000 0.25385 0.25332 4.15433 R15 2.07473 0.00000 0.00000 -0.00024 -0.00024 2.07449 R16 2.07102 0.00000 0.00000 -0.00053 -0.00053 2.07049 R17 2.94290 -0.00134 0.00000 -0.00039 -0.00030 2.94259 R18 2.88335 -0.00048 0.00000 -0.00165 -0.00208 2.88127 R19 2.07106 0.00000 0.00000 0.00003 0.00003 2.07108 R20 2.07491 0.00000 0.00000 0.00226 0.00226 2.07717 R21 2.88259 -0.00049 0.00000 -0.01174 -0.01123 2.87136 R22 2.05933 0.00000 0.00000 0.00032 0.00032 2.05965 R23 2.05916 0.00000 0.00000 -0.00207 -0.00207 2.05709 R24 2.07023 -0.00001 0.00000 0.00015 0.00015 2.07038 R25 2.07767 -0.00001 0.00000 -0.00077 -0.00077 2.07689 A1 2.12412 0.00029 0.00000 -0.00714 -0.00741 2.11671 A2 2.04238 -0.00078 0.00000 0.00346 0.00329 2.04567 A3 2.10798 0.00041 0.00000 -0.00136 -0.00161 2.10638 A4 2.12387 0.00028 0.00000 -0.01057 -0.01066 2.11321 A5 2.04301 -0.00078 0.00000 0.01169 0.01165 2.05466 A6 2.10773 0.00040 0.00000 -0.00448 -0.00468 2.10305 A7 1.87973 0.00036 0.00000 -0.00545 -0.00513 1.87460 A8 1.87992 0.00036 0.00000 -0.00306 -0.00324 1.87668 A9 1.93824 0.00038 0.00000 0.00505 0.00445 1.94269 A10 1.86214 -0.00050 0.00000 -0.00071 -0.00036 1.86177 A11 1.94534 -0.00074 0.00000 -0.02130 -0.02121 1.92413 A12 2.08653 -0.00031 0.00000 0.01675 0.01696 2.10349 A13 1.75921 -0.00072 0.00000 -0.03050 -0.03089 1.72832 A14 1.86967 0.00190 0.00000 0.02749 0.02725 1.89692 A15 1.86343 -0.00050 0.00000 0.01646 0.01606 1.87949 A16 1.93981 0.00038 0.00000 0.02427 0.02190 1.96171 A17 1.94649 -0.00074 0.00000 -0.00597 -0.00571 1.94078 A18 2.08880 -0.00031 0.00000 0.04691 0.04455 2.13335 A19 1.86542 0.00190 0.00000 -0.02890 -0.02929 1.83613 A20 1.75672 -0.00072 0.00000 -0.06197 -0.06036 1.69637 A21 1.85272 -0.00013 0.00000 -0.00152 -0.00162 1.85109 A22 1.91440 0.00082 0.00000 -0.00165 -0.00156 1.91284 A23 1.89402 0.00021 0.00000 -0.00519 -0.00507 1.88896 A24 1.94606 -0.00037 0.00000 0.00087 0.00115 1.94720 A25 1.90586 0.00027 0.00000 0.00085 0.00112 1.90698 A26 1.94772 -0.00076 0.00000 0.00607 0.00541 1.95312 A27 1.94610 -0.00037 0.00000 0.00089 0.00078 1.94688 A28 1.91428 0.00082 0.00000 -0.00354 -0.00366 1.91062 A29 1.94754 -0.00075 0.00000 0.00472 0.00507 1.95261 A30 1.85243 -0.00013 0.00000 -0.00466 -0.00460 1.84783 A31 1.90578 0.00027 0.00000 0.00201 0.00180 1.90758 A32 1.89465 0.00020 0.00000 0.00009 0.00007 1.89472 A33 1.78483 -0.00074 0.00000 0.00577 0.00631 1.79114 A34 2.01544 0.00128 0.00000 0.01648 0.01550 2.03094 A35 2.04168 -0.00051 0.00000 0.00437 0.00454 2.04623 A36 1.77001 -0.00076 0.00000 -0.00974 -0.00943 1.76058 A37 1.80424 0.00117 0.00000 -0.02378 -0.02426 1.77998 A38 1.99299 -0.00053 0.00000 -0.00158 -0.00153 1.99146 A39 1.78117 -0.00075 0.00000 -0.04379 -0.04299 1.73818 A40 2.01727 0.00128 0.00000 0.03819 0.03538 2.05265 A41 2.04309 -0.00051 0.00000 0.02278 0.02065 2.06374 A42 1.76623 -0.00076 0.00000 -0.05807 -0.05726 1.70897 A43 1.80467 0.00118 0.00000 -0.01450 -0.01396 1.79072 A44 1.99459 -0.00054 0.00000 0.01903 0.01637 2.01096 A45 1.86908 0.00006 0.00000 -0.00173 -0.00188 1.86720 A46 1.90873 -0.00025 0.00000 -0.00030 -0.00023 1.90850 A47 1.92711 0.00021 0.00000 -0.00512 -0.00513 1.92198 A48 1.90909 -0.00025 0.00000 0.00413 0.00421 1.91330 A49 1.92762 0.00021 0.00000 0.00191 0.00189 1.92951 A50 1.92140 0.00000 0.00000 0.00111 0.00109 1.92249 D1 -0.00037 0.00000 0.00000 -0.00639 -0.00631 -0.00668 D2 -3.00252 0.00070 0.00000 0.02108 0.02113 -2.98139 D3 3.00080 -0.00070 0.00000 -0.04690 -0.04643 2.95437 D4 -0.00135 0.00000 0.00000 -0.01943 -0.01899 -0.02035 D5 -1.11024 0.00144 0.00000 -0.02974 -0.03013 -1.14037 D6 0.79464 0.00062 0.00000 -0.03134 -0.03133 0.76331 D7 -3.06683 0.00072 0.00000 -0.00668 -0.00688 -3.07372 D8 1.89231 0.00073 0.00000 -0.07036 -0.07050 1.82180 D9 -2.48601 -0.00008 0.00000 -0.07196 -0.07170 -2.55770 D10 -0.06429 0.00001 0.00000 -0.04729 -0.04725 -0.11154 D11 1.10727 -0.00145 0.00000 -0.00972 -0.00985 1.09742 D12 -0.79176 -0.00062 0.00000 0.06899 0.06983 -0.72193 D13 3.06267 -0.00072 0.00000 -0.04515 -0.04551 3.01716 D14 -1.89625 -0.00074 0.00000 0.01801 0.01794 -1.87831 D15 2.48790 0.00009 0.00000 0.09672 0.09762 2.58552 D16 0.05915 -0.00002 0.00000 -0.01742 -0.01772 0.04143 D17 -0.21193 -0.00029 0.00000 0.01064 0.01093 -0.20100 D18 -2.51824 0.00022 0.00000 -0.08234 -0.08204 -2.60028 D19 1.81987 0.00131 0.00000 -0.01749 -0.01784 1.80203 D20 0.34604 0.00055 0.00000 -0.01563 -0.01574 0.33029 D21 2.41301 0.00015 0.00000 -0.01186 -0.01192 2.40109 D22 -1.75341 0.00013 0.00000 -0.01395 -0.01397 -1.76737 D23 2.51332 -0.00023 0.00000 0.01997 0.02041 2.53373 D24 0.21218 0.00029 0.00000 -0.00512 -0.00502 0.20716 D25 -1.82333 -0.00131 0.00000 -0.02633 -0.02609 -1.84942 D26 -0.34614 -0.00055 0.00000 0.01333 0.01342 -0.33273 D27 -2.41289 -0.00015 0.00000 0.01244 0.01248 -2.40041 D28 1.75297 -0.00013 0.00000 0.00716 0.00714 1.76011 D29 -0.00012 0.00000 0.00000 -0.00296 -0.00325 -0.00338 D30 2.22082 -0.00018 0.00000 0.08487 0.08603 2.30685 D31 -2.08518 0.00013 0.00000 0.01042 0.01040 -2.07478 D32 -2.21581 0.00018 0.00000 -0.02279 -0.02315 -2.23896 D33 0.00513 0.00000 0.00000 0.06504 0.06613 0.07126 D34 1.98232 0.00032 0.00000 -0.00941 -0.00950 1.97281 D35 2.08512 -0.00013 0.00000 -0.01396 -0.01408 2.07103 D36 -1.97713 -0.00032 0.00000 0.07388 0.07520 -1.90193 D37 0.00006 0.00000 0.00000 -0.00057 -0.00043 -0.00038 D38 3.01706 0.00053 0.00000 0.00996 0.00951 3.02657 D39 0.93079 -0.00032 0.00000 -0.00640 -0.00605 0.92474 D40 -1.13803 0.00013 0.00000 0.00757 0.00735 -1.13068 D41 -1.20842 0.00026 0.00000 -0.00988 -0.00980 -1.21822 D42 2.98850 -0.00059 0.00000 -0.02624 -0.02536 2.96314 D43 0.91968 -0.00014 0.00000 -0.01228 -0.01196 0.90772 D44 0.98614 0.00039 0.00000 0.00603 0.00564 0.99178 D45 -1.10013 -0.00045 0.00000 -0.01032 -0.00992 -1.11005 D46 3.11423 0.00000 0.00000 0.00364 0.00348 3.11772 D47 -3.01619 -0.00053 0.00000 0.00370 0.00317 -3.01302 D48 -0.93059 0.00032 0.00000 0.00896 0.00968 -0.92092 D49 1.13869 -0.00013 0.00000 0.00250 0.00262 1.14131 D50 -0.98561 -0.00040 0.00000 0.00321 0.00241 -0.98319 D51 1.09999 0.00045 0.00000 0.00846 0.00892 1.10891 D52 -3.11392 0.00000 0.00000 0.00200 0.00187 -3.11205 D53 1.20834 -0.00026 0.00000 0.01205 0.01203 1.22037 D54 -2.98925 0.00059 0.00000 0.01730 0.01853 -2.97072 D55 -0.91997 0.00014 0.00000 0.01085 0.01148 -0.90849 D56 2.05010 0.00014 0.00000 0.02697 0.02701 2.07712 D57 0.00338 0.00000 0.00000 0.03440 0.03450 0.03788 D58 -2.09675 -0.00032 0.00000 0.03360 0.03359 -2.06317 D59 0.00298 0.00000 0.00000 0.02936 0.02930 0.03228 D60 -2.04374 -0.00013 0.00000 0.03679 0.03678 -2.00695 D61 2.13931 -0.00045 0.00000 0.03599 0.03587 2.17519 D62 -2.13355 0.00045 0.00000 0.02328 0.02310 -2.11045 D63 2.10292 0.00032 0.00000 0.03071 0.03059 2.13350 D64 0.00278 0.00000 0.00000 0.02991 0.02967 0.03246 D65 1.35784 0.00001 0.00000 0.02096 0.02073 1.37857 D66 -3.01164 -0.00080 0.00000 0.02843 0.02857 -2.98307 D67 -1.08391 -0.00006 0.00000 -0.00519 -0.00518 -1.08909 D68 -2.91304 0.00012 0.00000 0.01679 0.01665 -2.89639 D69 -0.99934 -0.00069 0.00000 0.02426 0.02450 -0.97484 D70 0.92839 0.00005 0.00000 -0.00936 -0.00925 0.91914 D71 -0.75361 -0.00067 0.00000 0.02264 0.02264 -0.73097 D72 1.16009 -0.00148 0.00000 0.03011 0.03049 1.19057 D73 3.08782 -0.00074 0.00000 -0.00351 -0.00326 3.08456 D74 0.74906 0.00066 0.00000 -0.07283 -0.07357 0.67549 D75 -1.15887 0.00149 0.00000 -0.00247 -0.00210 -1.16096 D76 -3.08561 0.00074 0.00000 0.03937 0.03976 -3.04585 D77 2.90837 -0.00013 0.00000 -0.06705 -0.06779 2.84058 D78 1.00044 0.00070 0.00000 0.00331 0.00368 1.00412 D79 -0.92630 -0.00005 0.00000 0.04515 0.04554 -0.88076 D80 -1.36255 -0.00002 0.00000 -0.07145 -0.07225 -1.43480 D81 3.01271 0.00081 0.00000 -0.00109 -0.00078 3.01193 D82 1.08596 0.00006 0.00000 0.04075 0.04108 1.12704 Item Value Threshold Converged? Maximum Force 0.038650 0.000450 NO RMS Force 0.004405 0.000300 NO Maximum Displacement 0.151436 0.001800 NO RMS Displacement 0.030335 0.001200 NO Predicted change in Energy= 8.070216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063980 0.683414 -0.754489 2 6 0 2.096667 -0.685530 -0.741857 3 1 0 2.667675 1.256296 -1.454860 4 1 0 2.724272 -1.238985 -1.437851 5 8 0 -1.837545 -1.119287 -0.235784 6 8 0 -1.790291 1.160932 -0.181531 7 6 0 -0.668704 0.741023 -0.910638 8 1 0 -0.560499 1.308355 -1.829088 9 6 0 -0.711010 -0.715015 -0.940955 10 1 0 -0.572794 -1.277798 -1.855475 11 6 0 0.806639 0.763235 1.426566 12 1 0 1.592164 1.151021 2.088134 13 1 0 -0.139428 1.152699 1.818657 14 6 0 0.834120 -0.793620 1.439837 15 1 0 -0.110402 -1.209755 1.808430 16 1 0 1.608462 -1.140454 2.138638 17 6 0 1.040661 1.324391 0.028333 18 1 0 0.972923 2.410504 -0.032452 19 6 0 1.132321 -1.366351 0.064408 20 1 0 1.072599 -2.450767 -0.009377 21 6 0 -2.339578 0.018548 0.452069 22 1 0 -3.431739 0.040750 0.368237 23 1 0 -2.041653 -0.016926 1.509369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369392 0.000000 3 H 1.087732 2.145952 0.000000 4 H 2.144432 1.088397 2.495981 0.000000 5 O 4.329051 3.990273 5.237036 4.719054 0.000000 6 O 3.925775 4.339565 4.637232 5.264905 2.281354 7 C 2.737748 3.116218 3.419519 3.963669 2.298341 8 H 2.903998 3.495451 3.250210 4.175132 3.172209 9 C 3.113028 2.814882 3.945337 3.510358 1.389166 10 H 3.465703 2.952447 4.133130 3.323637 2.061096 11 C 2.518785 2.909493 3.465426 3.986362 3.646780 12 H 2.919207 3.411201 3.704134 4.407536 4.724171 13 H 3.419988 3.864639 4.313522 4.952350 3.502320 14 C 2.917062 2.522994 3.992912 3.471616 3.170419 15 H 3.857535 3.413200 4.944510 4.309823 2.677689 16 H 3.450243 2.956781 4.447423 3.747801 4.184888 17 C 1.439042 2.397524 2.202651 3.399285 3.784890 18 H 2.166699 3.369196 2.495521 4.284990 4.516581 19 C 2.395855 1.429527 3.397612 2.192559 2.995206 20 H 3.370626 2.168249 4.286725 2.497394 3.208276 21 C 4.614017 4.647736 5.499180 5.549393 1.421213 22 H 5.645924 5.685338 6.481056 6.541877 2.062034 23 H 4.740437 4.758228 5.708372 5.735292 2.074227 6 7 8 9 10 6 O 0.000000 7 C 1.402097 0.000000 8 H 2.061205 1.084954 0.000000 9 C 2.293632 1.456968 2.214828 0.000000 10 H 3.198717 2.231043 2.586316 1.082670 0.000000 11 C 3.080290 2.763992 3.572885 3.177048 4.103710 12 H 4.073387 3.777864 4.472510 4.238170 5.112558 13 H 2.593486 2.810456 3.675266 3.380905 4.426552 14 C 3.651936 3.184076 4.129059 2.839326 3.615648 15 H 3.521665 3.392723 4.446909 2.857379 3.693594 16 H 4.714985 4.245412 5.142364 3.878768 4.552985 17 C 2.843423 2.035661 2.452343 2.857805 3.594907 18 H 3.036282 2.500664 2.606534 3.664680 4.395023 19 C 3.871602 2.938611 3.688498 2.198377 2.569282 20 H 4.611957 3.745922 4.484346 2.657430 2.737015 21 C 1.417112 2.273931 3.167397 2.265141 3.182263 22 H 2.061894 3.124143 3.831329 3.112480 3.854482 23 H 2.075975 2.883731 3.885290 2.874374 3.881947 11 12 13 14 15 11 C 0.000000 12 H 1.097770 0.000000 13 H 1.095655 1.752436 0.000000 14 C 1.557154 2.185532 2.208949 0.000000 15 H 2.208953 2.924077 2.362654 1.095970 0.000000 16 H 2.184948 2.292089 2.901044 1.099192 1.751666 17 C 1.524702 2.139391 2.151128 2.553619 3.303875 18 H 2.206781 2.542960 2.499201 3.528925 4.203417 19 C 2.548858 3.262527 3.322701 1.519456 2.147206 20 H 3.530223 4.200283 4.218493 2.214324 2.498805 21 C 3.376816 4.406563 2.827458 3.421645 2.884036 22 H 4.427855 5.424975 3.765563 4.476835 3.830039 23 H 2.954365 3.860530 2.254360 2.979623 2.289543 16 17 18 19 20 16 H 0.000000 17 C 3.294123 0.000000 18 H 4.210326 1.089920 0.000000 19 C 2.140133 2.692544 3.781458 0.000000 20 H 2.572555 3.775481 4.862348 1.088563 0.000000 21 C 4.446888 3.648396 4.114472 3.757965 4.237145 22 H 5.471123 4.665366 5.017702 4.785696 5.161329 23 H 3.870611 3.673317 4.166209 3.739380 4.234234 21 22 23 21 C 0.000000 22 H 1.095599 0.000000 23 H 1.099045 1.799402 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 2.049070 0.747724 -0.724226 2 6 0 2.107748 -0.619905 -0.761409 3 1 0 2.643577 1.357112 -1.401255 4 1 0 2.747567 -1.135610 -1.475054 5 8 0 -1.818804 -1.146161 -0.284419 6 8 0 -1.815057 1.131041 -0.146907 7 6 0 -0.683802 0.759319 -0.887150 8 1 0 -0.584022 1.361756 -1.783943 9 6 0 -0.698335 -0.695181 -0.970675 10 1 0 -0.547071 -1.221478 -1.904647 11 6 0 0.784785 0.724059 1.454145 12 1 0 1.561076 1.102210 2.131991 13 1 0 -0.169530 1.080987 1.857065 14 6 0 0.841829 -0.831445 1.410732 15 1 0 -0.095562 -1.278546 1.760802 16 1 0 1.620811 -1.188863 2.098963 17 6 0 1.011721 1.340224 0.078079 18 1 0 0.923500 2.426358 0.056714 19 6 0 1.154433 -1.347826 0.016323 20 1 0 1.115534 -2.429760 -0.097149 21 6 0 -2.344165 -0.043900 0.442811 22 1 0 -3.436330 -0.039305 0.356256 23 1 0 -2.048362 -0.112320 1.499087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9168575 1.0403312 0.9776985 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 654.3722610987 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:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 -0.019321 0.001456 -0.007633 Ang= -2.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.500998319 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0097 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 0.001299656 0.000692589 0.000198716 2 6 0.000877139 -0.000197752 -0.000638219 3 1 0.000078663 0.000081176 0.000109464 4 1 0.000094546 -0.000067331 0.000141540 5 8 -0.000645750 -0.000270334 0.000347427 6 8 -0.000303566 0.000066864 -0.000161859 7 6 0.027224559 0.010130390 0.014572824 8 1 -0.001034902 -0.000460478 -0.000455806 9 6 0.026046243 -0.009717503 0.013802427 10 1 -0.000325320 0.000221935 -0.000340586 11 6 0.001202112 0.000250931 0.000638840 12 1 0.000073913 -0.000132417 -0.000010347 13 1 0.000108719 0.000102041 -0.000058223 14 6 0.000745571 -0.000151113 0.000715291 15 1 -0.000008918 -0.000121630 -0.000073480 16 1 -0.000075968 0.000098501 0.000035228 17 6 -0.028265720 -0.009311699 -0.014759998 18 1 0.000421880 0.000055320 0.000195226 19 6 -0.027602824 0.008978081 -0.014000948 20 1 0.000396610 -0.000176493 0.000157766 21 6 -0.000203505 -0.000071188 -0.000447618 22 1 -0.000002399 -0.000001477 -0.000024672 23 1 -0.000100740 0.000001585 0.000057006 ------------------------------------------------------------------- Cartesian Forces: Max 0.028265720 RMS 0.007775230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029612946 RMS 0.003373012 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 --- -0.03558 -0.00061 0.00219 0.00448 0.00452 Eigenvalues --- 0.01263 0.01444 0.01758 0.02037 0.02193 Eigenvalues --- 0.02644 0.02791 0.03121 0.03445 0.03886 Eigenvalues --- 0.03916 0.04117 0.04392 0.04526 0.04666 Eigenvalues --- 0.04868 0.05595 0.06788 0.06928 0.07230 Eigenvalues --- 0.07869 0.08245 0.08299 0.08563 0.08995 Eigenvalues --- 0.10017 0.10168 0.10775 0.11459 0.11612 Eigenvalues --- 0.11743 0.13214 0.15611 0.18469 0.18655 Eigenvalues --- 0.23619 0.24303 0.26527 0.27002 0.28258 Eigenvalues --- 0.30668 0.31058 0.32487 0.32593 0.32615 Eigenvalues --- 0.32872 0.33447 0.33703 0.34141 0.35067 Eigenvalues --- 0.35125 0.35157 0.35771 0.35806 0.35856 Eigenvalues --- 0.35901 0.40632 0.48325 Eigenvectors required to have negative eigenvalues: R14 R12 R11 D15 D9 1 0.61406 0.59126 -0.12509 0.12419 -0.11870 D30 D12 D32 D18 D74 1 0.11804 0.11255 -0.10949 -0.10848 -0.10837 RFO step: Lambda0=2.383487961D-02 Lambda=-6.38771927D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.02670995 RMS(Int)= 0.00464989 Iteration 2 RMS(Cart)= 0.00756559 RMS(Int)= 0.00054964 Iteration 3 RMS(Cart)= 0.00001198 RMS(Int)= 0.00054957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58778 -0.00071 0.00000 0.01495 0.01535 2.60312 R2 2.05552 0.00002 0.00000 -0.00044 -0.00044 2.05508 R3 2.71940 0.00014 0.00000 -0.01691 -0.01667 2.70273 R4 2.05677 0.00000 0.00000 0.00079 0.00079 2.05756 R5 2.70141 0.00048 0.00000 -0.03351 -0.03337 2.66804 R6 2.62514 0.00068 0.00000 -0.01439 -0.01423 2.61091 R7 2.68570 -0.00001 0.00000 0.00581 0.00565 2.69135 R8 2.64958 0.00022 0.00000 0.00823 0.00821 2.65779 R9 2.67795 0.00016 0.00000 -0.00167 -0.00186 2.67609 R10 2.05027 0.00004 0.00000 -0.00112 -0.00112 2.04914 R11 2.75327 0.00284 0.00000 -0.03265 -0.03283 2.72044 R12 3.84684 -0.02961 0.00000 -0.04659 -0.04626 3.80058 R13 2.04595 0.00013 0.00000 -0.00542 -0.00542 2.04053 R14 4.15433 -0.02940 0.00000 0.25972 0.25914 4.41347 R15 2.07449 0.00000 0.00000 -0.00053 -0.00053 2.07395 R16 2.07049 -0.00008 0.00000 -0.00061 -0.00061 2.06988 R17 2.94259 -0.00083 0.00000 -0.00010 -0.00004 2.94256 R18 2.88127 0.00003 0.00000 -0.00024 -0.00060 2.88067 R19 2.07108 0.00003 0.00000 0.00032 0.00032 2.07140 R20 2.07717 -0.00006 0.00000 0.00201 0.00201 2.07918 R21 2.87136 -0.00001 0.00000 -0.00959 -0.00916 2.86219 R22 2.05965 0.00002 0.00000 0.00056 0.00056 2.06021 R23 2.05709 0.00014 0.00000 -0.00155 -0.00155 2.05554 R24 2.07038 0.00000 0.00000 0.00025 0.00025 2.07064 R25 2.07689 0.00003 0.00000 -0.00035 -0.00035 2.07654 A1 2.11671 0.00031 0.00000 -0.00636 -0.00669 2.11001 A2 2.04567 -0.00071 0.00000 0.00101 0.00099 2.04666 A3 2.10638 0.00030 0.00000 -0.00104 -0.00136 2.10502 A4 2.11321 0.00028 0.00000 -0.00958 -0.00962 2.10359 A5 2.05466 -0.00065 0.00000 0.01213 0.01214 2.06680 A6 2.10305 0.00029 0.00000 -0.00531 -0.00543 2.09762 A7 1.87460 0.00029 0.00000 -0.00491 -0.00461 1.86999 A8 1.87668 0.00047 0.00000 -0.00236 -0.00253 1.87415 A9 1.94269 0.00004 0.00000 0.00057 0.00026 1.94295 A10 1.86177 -0.00056 0.00000 -0.00195 -0.00161 1.86016 A11 1.92413 -0.00015 0.00000 -0.01709 -0.01700 1.90713 A12 2.10349 -0.00041 0.00000 0.00997 0.01012 2.11361 A13 1.72832 -0.00010 0.00000 -0.02203 -0.02237 1.70595 A14 1.89692 0.00131 0.00000 0.02799 0.02776 1.92467 A15 1.87949 -0.00051 0.00000 0.01650 0.01605 1.89554 A16 1.96171 0.00018 0.00000 0.02053 0.01824 1.97995 A17 1.94078 -0.00033 0.00000 -0.00440 -0.00414 1.93665 A18 2.13335 -0.00025 0.00000 0.04191 0.03928 2.17263 A19 1.83613 0.00148 0.00000 -0.03113 -0.03145 1.80467 A20 1.69637 -0.00045 0.00000 -0.06021 -0.05857 1.63780 A21 1.85109 -0.00006 0.00000 -0.00071 -0.00078 1.85031 A22 1.91284 0.00065 0.00000 -0.00115 -0.00109 1.91175 A23 1.88896 0.00021 0.00000 -0.00536 -0.00527 1.88368 A24 1.94720 -0.00036 0.00000 0.00079 0.00101 1.94822 A25 1.90698 0.00007 0.00000 0.00094 0.00115 1.90813 A26 1.95312 -0.00047 0.00000 0.00496 0.00447 1.95759 A27 1.94688 -0.00028 0.00000 0.00103 0.00092 1.94780 A28 1.91062 0.00066 0.00000 -0.00364 -0.00374 1.90688 A29 1.95261 -0.00060 0.00000 0.00474 0.00506 1.95768 A30 1.84783 -0.00011 0.00000 -0.00439 -0.00434 1.84348 A31 1.90758 0.00014 0.00000 0.00180 0.00161 1.90919 A32 1.89472 0.00023 0.00000 -0.00008 -0.00011 1.89462 A33 1.79114 -0.00039 0.00000 0.01150 0.01189 1.80303 A34 2.03094 0.00062 0.00000 0.00849 0.00765 2.03859 A35 2.04623 -0.00053 0.00000 0.00163 0.00189 2.04812 A36 1.76058 -0.00002 0.00000 -0.00014 0.00016 1.76074 A37 1.77998 0.00092 0.00000 -0.02167 -0.02210 1.75788 A38 1.99146 -0.00042 0.00000 -0.00348 -0.00325 1.98821 A39 1.73818 -0.00057 0.00000 -0.04361 -0.04298 1.69520 A40 2.05265 0.00068 0.00000 0.03081 0.02811 2.08076 A41 2.06374 -0.00044 0.00000 0.01658 0.01493 2.07867 A42 1.70897 -0.00006 0.00000 -0.05458 -0.05385 1.65512 A43 1.79072 0.00097 0.00000 -0.00774 -0.00739 1.78333 A44 2.01096 -0.00041 0.00000 0.01398 0.01191 2.02287 A45 1.86720 0.00019 0.00000 -0.00081 -0.00100 1.86620 A46 1.90850 -0.00026 0.00000 -0.00040 -0.00033 1.90817 A47 1.92198 0.00018 0.00000 -0.00542 -0.00540 1.91658 A48 1.91330 -0.00021 0.00000 0.00378 0.00384 1.91714 A49 1.92951 0.00014 0.00000 0.00215 0.00218 1.93169 A50 1.92249 -0.00004 0.00000 0.00066 0.00065 1.92314 D1 -0.00668 0.00002 0.00000 -0.00426 -0.00424 -0.01092 D2 -2.98139 0.00050 0.00000 0.01484 0.01484 -2.96655 D3 2.95437 -0.00061 0.00000 -0.04400 -0.04361 2.91076 D4 -0.02035 -0.00013 0.00000 -0.02490 -0.02453 -0.04487 D5 -1.14037 0.00108 0.00000 -0.02902 -0.02943 -1.16981 D6 0.76331 0.00107 0.00000 -0.01880 -0.01875 0.74455 D7 -3.07372 0.00044 0.00000 -0.01090 -0.01114 -3.08485 D8 1.82180 0.00045 0.00000 -0.06909 -0.06927 1.75253 D9 -2.55770 0.00045 0.00000 -0.05887 -0.05859 -2.61629 D10 -0.11154 -0.00018 0.00000 -0.05097 -0.05097 -0.16251 D11 1.09742 -0.00104 0.00000 -0.00928 -0.00941 1.08801 D12 -0.72193 -0.00085 0.00000 0.07049 0.07116 -0.65077 D13 3.01716 -0.00041 0.00000 -0.03992 -0.04012 2.97704 D14 -1.87831 -0.00057 0.00000 0.01015 0.01004 -1.86827 D15 2.58552 -0.00037 0.00000 0.08992 0.09060 2.67613 D16 0.04143 0.00007 0.00000 -0.02049 -0.02068 0.02075 D17 -0.20100 -0.00012 0.00000 0.01710 0.01735 -0.18365 D18 -2.60028 0.00056 0.00000 -0.07715 -0.07665 -2.67693 D19 1.80203 0.00118 0.00000 -0.01300 -0.01334 1.78869 D20 0.33029 0.00034 0.00000 -0.02028 -0.02030 0.30999 D21 2.40109 0.00005 0.00000 -0.01646 -0.01649 2.38460 D22 -1.76737 -0.00005 0.00000 -0.01932 -0.01929 -1.78666 D23 2.53373 -0.00075 0.00000 0.00936 0.00969 2.54342 D24 0.20716 0.00022 0.00000 -0.00272 -0.00263 0.20452 D25 -1.84942 -0.00093 0.00000 -0.02585 -0.02564 -1.87506 D26 -0.33273 -0.00043 0.00000 0.01444 0.01450 -0.31823 D27 -2.40041 -0.00012 0.00000 0.01333 0.01338 -2.38702 D28 1.76011 -0.00002 0.00000 0.00861 0.00859 1.76871 D29 -0.00338 -0.00006 0.00000 -0.00851 -0.00880 -0.01217 D30 2.30685 -0.00062 0.00000 0.08444 0.08556 2.39241 D31 -2.07478 -0.00019 0.00000 0.00453 0.00452 -2.07027 D32 -2.23896 0.00078 0.00000 -0.01582 -0.01618 -2.25514 D33 0.07126 0.00022 0.00000 0.07713 0.07818 0.14944 D34 1.97281 0.00065 0.00000 -0.00278 -0.00286 1.96995 D35 2.07103 0.00014 0.00000 -0.01497 -0.01509 2.05595 D36 -1.90193 -0.00041 0.00000 0.07798 0.07927 -1.82266 D37 -0.00038 0.00001 0.00000 -0.00193 -0.00177 -0.00215 D38 3.02657 0.00043 0.00000 0.01196 0.01170 3.03827 D39 0.92474 -0.00010 0.00000 -0.00127 -0.00097 0.92377 D40 -1.13068 0.00006 0.00000 0.00965 0.00955 -1.12113 D41 -1.21822 0.00037 0.00000 -0.00449 -0.00443 -1.22264 D42 2.96314 -0.00016 0.00000 -0.01772 -0.01710 2.94604 D43 0.90772 0.00000 0.00000 -0.00680 -0.00658 0.90113 D44 0.99178 0.00043 0.00000 0.00764 0.00736 0.99914 D45 -1.11005 -0.00010 0.00000 -0.00558 -0.00531 -1.11536 D46 3.11772 0.00006 0.00000 0.00533 0.00520 3.12292 D47 -3.01302 -0.00044 0.00000 0.00371 0.00322 -3.00980 D48 -0.92092 0.00010 0.00000 0.00974 0.01045 -0.91046 D49 1.14131 -0.00009 0.00000 0.00453 0.00460 1.14591 D50 -0.98319 -0.00037 0.00000 0.00338 0.00258 -0.98061 D51 1.10891 0.00018 0.00000 0.00940 0.00982 1.11873 D52 -3.11205 -0.00001 0.00000 0.00420 0.00396 -3.10809 D53 1.22037 -0.00031 0.00000 0.01236 0.01244 1.23281 D54 -2.97072 0.00024 0.00000 0.01839 0.01967 -2.95104 D55 -0.90849 0.00005 0.00000 0.01318 0.01382 -0.89467 D56 2.07712 0.00013 0.00000 0.03461 0.03464 2.11176 D57 0.03788 0.00001 0.00000 0.04166 0.04175 0.07963 D58 -2.06317 -0.00034 0.00000 0.04115 0.04114 -2.02202 D59 0.03228 0.00002 0.00000 0.03573 0.03569 0.06797 D60 -2.00695 -0.00010 0.00000 0.04278 0.04279 -1.96417 D61 2.17519 -0.00045 0.00000 0.04227 0.04218 2.21737 D62 -2.11045 0.00054 0.00000 0.03031 0.03016 -2.08029 D63 2.13350 0.00042 0.00000 0.03736 0.03726 2.17077 D64 0.03246 0.00007 0.00000 0.03685 0.03666 0.06911 D65 1.37857 -0.00047 0.00000 0.00732 0.00707 1.38563 D66 -2.98307 -0.00070 0.00000 0.02409 0.02427 -2.95880 D67 -1.08909 0.00020 0.00000 -0.00215 -0.00213 -1.09122 D68 -2.89639 -0.00039 0.00000 0.00408 0.00390 -2.89249 D69 -0.97484 -0.00063 0.00000 0.02085 0.02111 -0.95374 D70 0.91914 0.00027 0.00000 -0.00539 -0.00529 0.91384 D71 -0.73097 -0.00114 0.00000 0.00922 0.00916 -0.72181 D72 1.19057 -0.00137 0.00000 0.02599 0.02636 1.21694 D73 3.08456 -0.00047 0.00000 -0.00025 -0.00003 3.08452 D74 0.67549 0.00087 0.00000 -0.07536 -0.07593 0.59956 D75 -1.16096 0.00138 0.00000 -0.00177 -0.00140 -1.16236 D76 -3.04585 0.00042 0.00000 0.03241 0.03267 -3.01317 D77 2.84058 0.00019 0.00000 -0.06945 -0.07003 2.77054 D78 1.00412 0.00070 0.00000 0.00414 0.00450 1.00862 D79 -0.88076 -0.00026 0.00000 0.03831 0.03857 -0.84219 D80 -1.43480 0.00027 0.00000 -0.07375 -0.07438 -1.50919 D81 3.01193 0.00077 0.00000 -0.00016 0.00015 3.01208 D82 1.12704 -0.00019 0.00000 0.03402 0.03422 1.16126 Item Value Threshold Converged? Maximum Force 0.029613 0.000450 NO RMS Force 0.003373 0.000300 NO Maximum Displacement 0.153229 0.001800 NO RMS Displacement 0.029448 0.001200 NO Predicted change in Energy= 6.074183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055276 0.682845 -0.758789 2 6 0 2.118335 -0.692954 -0.731570 3 1 0 2.615589 1.253029 -1.496079 4 1 0 2.724486 -1.233265 -1.456942 5 8 0 -1.862746 -1.095522 -0.252235 6 8 0 -1.769651 1.182750 -0.157890 7 6 0 -0.662965 0.743741 -0.906617 8 1 0 -0.538814 1.332281 -1.808859 9 6 0 -0.747591 -0.692321 -0.961302 10 1 0 -0.565406 -1.282161 -1.847233 11 6 0 0.793580 0.748863 1.418192 12 1 0 1.570046 1.153623 2.079817 13 1 0 -0.159208 1.128049 1.803125 14 6 0 0.845187 -0.807170 1.445852 15 1 0 -0.106128 -1.236581 1.780705 16 1 0 1.593290 -1.132349 2.184202 17 6 0 1.030859 1.307311 0.019767 18 1 0 0.945095 2.392320 -0.043275 19 6 0 1.213406 -1.390792 0.097580 20 1 0 1.146244 -2.473241 0.014015 21 6 0 -2.345001 0.042937 0.454656 22 1 0 -3.436620 0.086566 0.370417 23 1 0 -2.048423 -0.021282 1.510784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377513 0.000000 3 H 1.087500 2.149089 0.000000 4 H 2.146331 1.088815 2.488986 0.000000 5 O 4.332446 4.029991 5.207526 4.744785 0.000000 6 O 3.903979 4.354746 4.585414 5.265162 2.282124 7 C 2.722939 3.135341 3.369830 3.960585 2.291414 8 H 2.872929 3.510352 3.170863 4.165933 3.173343 9 C 3.128604 2.875119 3.921907 3.548746 1.381636 10 H 3.451657 2.965524 4.082796 3.313322 2.064448 11 C 2.517039 2.907798 3.473741 3.990441 3.639800 12 H 2.918007 3.407986 3.726940 4.420252 4.720295 13 H 3.415487 3.863668 4.312756 4.951719 3.474308 14 C 2.923167 2.524900 4.004211 3.484183 3.209290 15 H 3.847713 3.399308 4.933885 4.300551 2.690437 16 H 3.488490 2.995074 4.503288 3.814147 4.228684 17 C 1.430223 2.397534 2.193651 3.391691 3.771014 18 H 2.160270 3.371818 2.489814 4.278966 4.482486 19 C 2.396265 1.411866 3.390525 2.173641 3.110027 20 H 3.374084 2.161083 4.280706 2.488393 3.320093 21 C 4.609161 4.676540 5.465998 5.566200 1.424202 22 H 5.638402 5.716603 6.440006 6.560519 2.064487 23 H 4.742057 4.779243 5.693689 5.749517 2.072848 6 7 8 9 10 6 O 0.000000 7 C 1.406440 0.000000 8 H 2.064708 1.084359 0.000000 9 C 2.281659 1.439593 2.204757 0.000000 10 H 3.221782 2.235746 2.614859 1.079804 0.000000 11 C 3.040139 2.743408 3.539704 3.180285 4.078591 12 H 4.020169 3.751418 4.427304 4.245864 5.090671 13 H 2.538129 2.782834 3.637615 3.361845 4.393088 14 C 3.656385 3.195929 4.133504 2.888689 3.613834 15 H 3.518327 3.384294 4.435228 2.868153 3.657178 16 H 4.706852 4.261874 5.154107 3.945574 4.575466 17 C 2.808903 2.011179 2.410057 2.850248 3.569191 18 H 2.974230 2.459478 2.538298 3.636341 4.363221 19 C 3.948039 3.014202 3.757648 2.335510 2.637854 20 H 4.679558 3.803916 4.543598 2.776604 2.795113 21 C 1.416126 2.274518 3.169892 2.257711 3.197114 22 H 2.063859 3.123437 3.833840 3.100164 3.877533 23 H 2.076507 2.889391 3.889869 2.872919 3.881421 11 12 13 14 15 11 C 0.000000 12 H 1.097488 0.000000 13 H 1.095335 1.751437 0.000000 14 C 1.557135 2.184501 2.209417 0.000000 15 H 2.209724 2.934639 2.365332 1.096138 0.000000 16 H 2.182950 2.288473 2.885459 1.100255 1.749770 17 C 1.524387 2.134982 2.151455 2.557191 3.296215 18 H 2.204494 2.536229 2.495408 3.530471 4.195343 19 C 2.549195 3.245074 3.337291 1.514608 2.144262 20 H 3.532427 4.195389 4.227813 2.217337 2.493784 21 C 3.358187 4.382051 2.788105 3.447093 2.899677 22 H 4.408067 5.396977 3.725422 4.504352 3.851209 23 H 2.945959 3.846754 2.230596 2.999135 2.307015 16 17 18 19 20 16 H 0.000000 17 C 3.309540 0.000000 18 H 4.219610 1.090218 0.000000 19 C 2.136609 2.705391 3.795230 0.000000 20 H 2.589895 3.782317 4.870054 1.087745 0.000000 21 C 4.459010 3.631006 4.073361 3.852965 4.325980 22 H 5.484120 4.644518 4.968609 4.886693 5.261394 23 H 3.866528 3.670186 4.147496 3.809492 4.296314 21 22 23 21 C 0.000000 22 H 1.095734 0.000000 23 H 1.098858 1.799766 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 2.021693 0.821480 -0.692492 2 6 0 2.139340 -0.548111 -0.781490 3 1 0 2.559835 1.473764 -1.376293 4 1 0 2.767399 -1.000659 -1.547167 5 8 0 -1.823200 -1.146741 -0.356352 6 8 0 -1.820835 1.117237 -0.069144 7 6 0 -0.696633 0.787293 -0.847206 8 1 0 -0.594829 1.454606 -1.695830 9 6 0 -0.724055 -0.641189 -1.023596 10 1 0 -0.517455 -1.146187 -1.955407 11 6 0 0.755620 0.652928 1.476410 12 1 0 1.514553 1.030518 2.173495 13 1 0 -0.211968 0.960213 1.887637 14 6 0 0.868987 -0.896597 1.372548 15 1 0 -0.064933 -1.390067 1.665463 16 1 0 1.628489 -1.253371 2.084188 17 6 0 0.972287 1.336790 0.131365 18 1 0 0.843553 2.419003 0.159960 19 6 0 1.261811 -1.348883 -0.018554 20 1 0 1.237823 -2.422163 -0.193719 21 6 0 -2.351208 -0.092207 0.442094 22 1 0 -3.443592 -0.084739 0.356802 23 1 0 -2.053646 -0.233919 1.490361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9151829 1.0314488 0.9705516 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.5201315465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999646 -0.025192 -0.000120 -0.008526 Ang= -3.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.494947096 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0096 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 0.001719400 0.001456527 0.000372651 2 6 0.001132278 -0.000178270 -0.001773990 3 1 0.000243920 0.000152444 0.000217342 4 1 0.000298812 -0.000081480 0.000320324 5 8 -0.001282060 -0.000656153 0.000985934 6 8 -0.000369048 0.000174214 -0.000354025 7 6 0.020534876 0.008651632 0.010776875 8 1 -0.001488808 -0.000608130 -0.000682408 9 6 0.019206798 -0.007590168 0.009649238 10 1 0.000045342 0.000019481 -0.000506737 11 6 0.001677674 0.000322085 0.000860024 12 1 0.000183674 -0.000197379 -0.000044641 13 1 0.000166820 0.000104292 0.000026309 14 6 0.000757335 -0.000141059 0.001370931 15 1 -0.000077942 -0.000103369 -0.000118889 16 1 -0.000195320 0.000098131 -0.000002384 17 6 -0.021683860 -0.006970778 -0.011094467 18 1 0.000639007 0.000067728 0.000295211 19 6 -0.021923594 0.006069454 -0.010130358 20 1 0.000842631 -0.000406370 0.000363572 21 6 -0.000291725 -0.000208940 -0.000604729 22 1 0.000000185 0.000001935 -0.000051949 23 1 -0.000136396 0.000024172 0.000126168 ------------------------------------------------------------------- Cartesian Forces: Max 0.021923594 RMS 0.005921328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021288601 RMS 0.002431907 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 --- -0.03763 0.00117 0.00228 0.00446 0.00457 Eigenvalues --- 0.01280 0.01444 0.01766 0.02033 0.02190 Eigenvalues --- 0.02639 0.02787 0.03137 0.03437 0.03869 Eigenvalues --- 0.03912 0.04116 0.04382 0.04510 0.04650 Eigenvalues --- 0.04851 0.05557 0.06779 0.06910 0.07230 Eigenvalues --- 0.07854 0.08239 0.08285 0.08557 0.08967 Eigenvalues --- 0.10012 0.10165 0.10773 0.11456 0.11590 Eigenvalues --- 0.11717 0.13193 0.15569 0.18444 0.18624 Eigenvalues --- 0.23601 0.24290 0.26516 0.26999 0.28255 Eigenvalues --- 0.30647 0.31052 0.32486 0.32583 0.32614 Eigenvalues --- 0.32872 0.33443 0.33703 0.34139 0.35064 Eigenvalues --- 0.35125 0.35157 0.35770 0.35805 0.35855 Eigenvalues --- 0.35900 0.40626 0.48298 Eigenvectors required to have negative eigenvalues: R14 R12 D30 D15 R11 1 0.60807 0.59054 0.12765 0.12705 -0.12157 D12 D9 D74 D18 D32 1 0.11965 -0.11828 -0.11553 -0.11390 -0.11079 RFO step: Lambda0=1.455330382D-02 Lambda=-3.47740852D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.02752768 RMS(Int)= 0.00237304 Iteration 2 RMS(Cart)= 0.00374195 RMS(Int)= 0.00060815 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00060814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60312 0.00008 0.00000 0.02438 0.02474 2.62787 R2 2.05508 0.00006 0.00000 0.00015 0.00015 2.05523 R3 2.70273 0.00043 0.00000 -0.03378 -0.03336 2.66937 R4 2.05756 -0.00001 0.00000 0.00044 0.00044 2.05800 R5 2.66804 0.00164 0.00000 -0.03465 -0.03471 2.63332 R6 2.61091 0.00150 0.00000 -0.00495 -0.00475 2.60617 R7 2.69135 -0.00002 0.00000 0.00441 0.00410 2.69545 R8 2.65779 0.00026 0.00000 -0.00140 -0.00136 2.65643 R9 2.67609 0.00043 0.00000 0.00164 0.00131 2.67740 R10 2.04914 0.00007 0.00000 -0.00355 -0.00355 2.04559 R11 2.72044 0.00310 0.00000 -0.04431 -0.04430 2.67613 R12 3.80058 -0.02080 0.00000 0.10949 0.10982 3.91040 R13 2.04053 0.00041 0.00000 -0.00487 -0.00487 2.03567 R14 4.41347 -0.02129 0.00000 0.22640 0.22582 4.63929 R15 2.07395 0.00003 0.00000 0.00068 0.00068 2.07464 R16 2.06988 -0.00010 0.00000 -0.00041 -0.00041 2.06947 R17 2.94256 -0.00044 0.00000 -0.00033 -0.00024 2.94232 R18 2.88067 0.00047 0.00000 -0.00407 -0.00411 2.87656 R19 2.07140 0.00007 0.00000 0.00043 0.00043 2.07183 R20 2.07918 -0.00016 0.00000 0.00093 0.00093 2.08012 R21 2.86219 0.00048 0.00000 -0.00633 -0.00619 2.85601 R22 2.06021 0.00000 0.00000 -0.00051 -0.00051 2.05970 R23 2.05554 0.00032 0.00000 0.00008 0.00008 2.05562 R24 2.07064 0.00000 0.00000 0.00061 0.00061 2.07124 R25 2.07654 0.00008 0.00000 -0.00004 -0.00004 2.07650 A1 2.11001 0.00026 0.00000 -0.01155 -0.01199 2.09802 A2 2.04666 -0.00058 0.00000 0.00304 0.00264 2.04930 A3 2.10502 0.00023 0.00000 -0.00237 -0.00284 2.10218 A4 2.10359 0.00028 0.00000 -0.01103 -0.01082 2.09277 A5 2.06680 -0.00055 0.00000 0.01386 0.01328 2.08008 A6 2.09762 0.00025 0.00000 -0.00703 -0.00693 2.09069 A7 1.86999 0.00009 0.00000 -0.00563 -0.00540 1.86460 A8 1.87415 0.00055 0.00000 -0.00282 -0.00292 1.87124 A9 1.94295 -0.00012 0.00000 0.00790 0.00699 1.94994 A10 1.86016 -0.00056 0.00000 0.00582 0.00599 1.86615 A11 1.90713 0.00032 0.00000 -0.01147 -0.01134 1.89578 A12 2.11361 -0.00037 0.00000 0.02694 0.02675 2.14036 A13 1.70595 0.00031 0.00000 -0.04119 -0.04108 1.66487 A14 1.92467 0.00062 0.00000 0.00539 0.00509 1.92977 A15 1.89554 -0.00051 0.00000 0.01482 0.01411 1.90965 A16 1.97995 0.00020 0.00000 0.02000 0.01624 1.99619 A17 1.93665 -0.00018 0.00000 -0.01862 -0.01845 1.91819 A18 2.17263 -0.00008 0.00000 0.04604 0.04321 2.21584 A19 1.80467 0.00127 0.00000 -0.01195 -0.01210 1.79258 A20 1.63780 -0.00053 0.00000 -0.08015 -0.07839 1.55941 A21 1.85031 0.00001 0.00000 -0.00205 -0.00215 1.84816 A22 1.91175 0.00046 0.00000 -0.00239 -0.00228 1.90947 A23 1.88368 0.00009 0.00000 -0.00746 -0.00726 1.87642 A24 1.94822 -0.00043 0.00000 -0.00052 -0.00025 1.94796 A25 1.90813 -0.00001 0.00000 0.00452 0.00475 1.91287 A26 1.95759 -0.00009 0.00000 0.00709 0.00638 1.96397 A27 1.94780 -0.00015 0.00000 0.00228 0.00243 1.95022 A28 1.90688 0.00047 0.00000 -0.00314 -0.00298 1.90390 A29 1.95768 -0.00050 0.00000 0.00563 0.00510 1.96277 A30 1.84348 -0.00008 0.00000 -0.00511 -0.00519 1.83829 A31 1.90919 0.00009 0.00000 0.00019 0.00032 1.90951 A32 1.89462 0.00021 0.00000 -0.00060 -0.00042 1.89420 A33 1.80303 -0.00013 0.00000 -0.00806 -0.00748 1.79555 A34 2.03859 0.00028 0.00000 0.01910 0.01812 2.05671 A35 2.04812 -0.00055 0.00000 0.01028 0.00999 2.05811 A36 1.76074 0.00024 0.00000 -0.02056 -0.02017 1.74057 A37 1.75788 0.00076 0.00000 -0.02246 -0.02281 1.73507 A38 1.98821 -0.00030 0.00000 0.00398 0.00360 1.99180 A39 1.69520 -0.00044 0.00000 -0.03636 -0.03543 1.65977 A40 2.08076 0.00030 0.00000 0.03261 0.02969 2.11045 A41 2.07867 -0.00032 0.00000 0.00907 0.00773 2.08639 A42 1.65512 0.00026 0.00000 -0.05530 -0.05455 1.60057 A43 1.78333 0.00082 0.00000 -0.00960 -0.00961 1.77372 A44 2.02287 -0.00026 0.00000 0.00645 0.00467 2.02753 A45 1.86620 0.00038 0.00000 0.00051 0.00009 1.86629 A46 1.90817 -0.00028 0.00000 0.00190 0.00205 1.91023 A47 1.91658 0.00014 0.00000 -0.00395 -0.00390 1.91268 A48 1.91714 -0.00019 0.00000 0.00217 0.00223 1.91937 A49 1.93169 0.00001 0.00000 -0.00125 -0.00110 1.93059 A50 1.92314 -0.00005 0.00000 0.00063 0.00063 1.92377 D1 -0.01092 0.00009 0.00000 0.00859 0.00855 -0.00236 D2 -2.96655 0.00019 0.00000 0.03474 0.03463 -2.93192 D3 2.91076 -0.00036 0.00000 -0.04655 -0.04613 2.86462 D4 -0.04487 -0.00026 0.00000 -0.02041 -0.02006 -0.06493 D5 -1.16981 0.00081 0.00000 -0.01782 -0.01814 -1.18795 D6 0.74455 0.00114 0.00000 -0.03927 -0.03940 0.70515 D7 -3.08485 0.00021 0.00000 0.00992 0.00986 -3.07500 D8 1.75253 0.00037 0.00000 -0.07402 -0.07418 1.67835 D9 -2.61629 0.00070 0.00000 -0.09547 -0.09544 -2.71173 D10 -0.16251 -0.00022 0.00000 -0.04628 -0.04618 -0.20869 D11 1.08801 -0.00059 0.00000 0.01280 0.01260 1.10062 D12 -0.65077 -0.00071 0.00000 0.09150 0.09220 -0.55857 D13 2.97704 0.00000 0.00000 -0.01854 -0.01857 2.95847 D14 -1.86827 -0.00050 0.00000 0.03930 0.03908 -1.82919 D15 2.67613 -0.00061 0.00000 0.11800 0.11868 2.79481 D16 0.02075 0.00010 0.00000 0.00796 0.00791 0.02866 D17 -0.18365 0.00004 0.00000 0.03416 0.03441 -0.14923 D18 -2.67693 0.00054 0.00000 -0.07796 -0.07746 -2.75440 D19 1.78869 0.00117 0.00000 0.01833 0.01798 1.80667 D20 0.30999 0.00014 0.00000 -0.04077 -0.04068 0.26931 D21 2.38460 -0.00002 0.00000 -0.03687 -0.03686 2.34775 D22 -1.78666 -0.00017 0.00000 -0.03736 -0.03723 -1.82389 D23 2.54342 -0.00089 0.00000 0.03911 0.03937 2.58279 D24 0.20452 0.00016 0.00000 -0.00790 -0.00790 0.19663 D25 -1.87506 -0.00042 0.00000 -0.01145 -0.01121 -1.88626 D26 -0.31823 -0.00034 0.00000 0.03008 0.03019 -0.28804 D27 -2.38702 -0.00012 0.00000 0.02634 0.02648 -2.36055 D28 1.76871 0.00006 0.00000 0.02491 0.02492 1.79363 D29 -0.01217 -0.00012 0.00000 -0.01631 -0.01658 -0.02875 D30 2.39241 -0.00060 0.00000 0.09719 0.09853 2.49094 D31 -2.07027 -0.00033 0.00000 0.00445 0.00450 -2.06577 D32 -2.25514 0.00094 0.00000 -0.05683 -0.05756 -2.31270 D33 0.14944 0.00046 0.00000 0.05667 0.05755 0.20699 D34 1.96995 0.00073 0.00000 -0.03606 -0.03648 1.93346 D35 2.05595 0.00026 0.00000 -0.02372 -0.02389 2.03205 D36 -1.82266 -0.00021 0.00000 0.08978 0.09122 -1.73144 D37 -0.00215 0.00006 0.00000 -0.00295 -0.00282 -0.00497 D38 3.03827 0.00034 0.00000 0.01128 0.01115 3.04942 D39 0.92377 -0.00001 0.00000 0.00147 0.00185 0.92562 D40 -1.12113 0.00000 0.00000 0.01067 0.01063 -1.11050 D41 -1.22264 0.00045 0.00000 -0.00237 -0.00237 -1.22501 D42 2.94604 0.00010 0.00000 -0.01218 -0.01166 2.93438 D43 0.90113 0.00011 0.00000 -0.00298 -0.00288 0.89825 D44 0.99914 0.00048 0.00000 0.00788 0.00768 1.00682 D45 -1.11536 0.00013 0.00000 -0.00193 -0.00161 -1.11698 D46 3.12292 0.00013 0.00000 0.00727 0.00717 3.13008 D47 -3.00980 -0.00030 0.00000 -0.00128 -0.00119 -3.01098 D48 -0.91046 -0.00002 0.00000 0.01510 0.01568 -0.89479 D49 1.14591 -0.00004 0.00000 0.00387 0.00426 1.15017 D50 -0.98061 -0.00029 0.00000 0.00099 0.00053 -0.98008 D51 1.11873 -0.00001 0.00000 0.01737 0.01740 1.13612 D52 -3.10809 -0.00003 0.00000 0.00614 0.00598 -3.10211 D53 1.23281 -0.00023 0.00000 0.01882 0.01878 1.25159 D54 -2.95104 0.00006 0.00000 0.03521 0.03564 -2.91540 D55 -0.89467 0.00003 0.00000 0.02397 0.02423 -0.87044 D56 2.11176 0.00010 0.00000 0.04057 0.04069 2.15245 D57 0.07963 0.00000 0.00000 0.04742 0.04746 0.12708 D58 -2.02202 -0.00026 0.00000 0.04668 0.04673 -1.97529 D59 0.06797 0.00006 0.00000 0.04490 0.04490 0.11287 D60 -1.96417 -0.00004 0.00000 0.05175 0.05168 -1.91249 D61 2.21737 -0.00030 0.00000 0.05101 0.05095 2.26832 D62 -2.08029 0.00047 0.00000 0.03414 0.03410 -2.04618 D63 2.17077 0.00037 0.00000 0.04099 0.04088 2.21164 D64 0.06911 0.00011 0.00000 0.04025 0.04015 0.10926 D65 1.38563 -0.00070 0.00000 0.01967 0.01956 1.40520 D66 -2.95880 -0.00059 0.00000 0.00508 0.00519 -2.95362 D67 -1.09122 0.00030 0.00000 -0.03003 -0.03007 -1.12130 D68 -2.89249 -0.00064 0.00000 0.01560 0.01558 -2.87691 D69 -0.95374 -0.00054 0.00000 0.00101 0.00120 -0.95254 D70 0.91384 0.00035 0.00000 -0.03410 -0.03406 0.87979 D71 -0.72181 -0.00127 0.00000 0.02323 0.02332 -0.69848 D72 1.21694 -0.00117 0.00000 0.00864 0.00895 1.22589 D73 3.08452 -0.00028 0.00000 -0.02648 -0.02631 3.05821 D74 0.59956 0.00074 0.00000 -0.09996 -0.10053 0.49904 D75 -1.16236 0.00103 0.00000 -0.03164 -0.03117 -1.19353 D76 -3.01317 0.00002 0.00000 0.00707 0.00722 -3.00596 D77 2.77054 0.00026 0.00000 -0.09291 -0.09353 2.67701 D78 1.00862 0.00056 0.00000 -0.02458 -0.02417 0.98445 D79 -0.84219 -0.00045 0.00000 0.01413 0.01421 -0.82798 D80 -1.50919 0.00033 0.00000 -0.09919 -0.09974 -1.60893 D81 3.01208 0.00062 0.00000 -0.03087 -0.03038 2.98170 D82 1.16126 -0.00038 0.00000 0.00784 0.00800 1.16927 Item Value Threshold Converged? Maximum Force 0.021289 0.000450 NO RMS Force 0.002432 0.000300 NO Maximum Displacement 0.142498 0.001800 NO RMS Displacement 0.028136 0.001200 NO Predicted change in Energy= 6.085545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.062631 0.692943 -0.756814 2 6 0 2.136274 -0.695383 -0.726551 3 1 0 2.567075 1.250674 -1.542500 4 1 0 2.698961 -1.226129 -1.493178 5 8 0 -1.873746 -1.089858 -0.243152 6 8 0 -1.776537 1.190855 -0.154681 7 6 0 -0.685575 0.737842 -0.916676 8 1 0 -0.529610 1.349444 -1.796098 9 6 0 -0.781679 -0.673819 -0.975467 10 1 0 -0.543066 -1.304816 -1.815305 11 6 0 0.802080 0.741476 1.417932 12 1 0 1.574063 1.140578 2.088778 13 1 0 -0.151519 1.123763 1.797125 14 6 0 0.847496 -0.814637 1.444878 15 1 0 -0.120166 -1.244264 1.729602 16 1 0 1.551625 -1.140694 2.225608 17 6 0 1.063836 1.308603 0.029776 18 1 0 0.957257 2.391302 -0.036443 19 6 0 1.288813 -1.402311 0.124268 20 1 0 1.216961 -2.483837 0.032513 21 6 0 -2.363865 0.054095 0.453758 22 1 0 -3.454778 0.099970 0.358151 23 1 0 -2.077689 -0.009120 1.512793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390607 0.000000 3 H 1.087580 2.153718 0.000000 4 H 2.151739 1.089048 2.480802 0.000000 5 O 4.351700 4.058268 5.185295 4.742444 0.000000 6 O 3.917868 4.381212 4.560327 5.259607 2.284498 7 C 2.753218 3.170664 3.351774 3.955328 2.281638 8 H 2.868941 3.525930 3.108621 4.141136 3.188814 9 C 3.163218 2.928630 3.903762 3.562011 1.379124 10 H 3.449798 2.955614 4.034592 3.258941 2.070888 11 C 2.514133 2.905760 3.484056 3.993017 3.643217 12 H 2.921724 3.407772 3.766215 4.438142 4.722301 13 H 3.407444 3.861635 4.308127 4.947052 3.468273 14 C 2.932030 2.527899 4.018319 3.497059 3.214086 15 H 3.834011 3.380159 4.914533 4.281835 2.643982 16 H 3.538106 3.042262 4.576944 3.892691 4.222621 17 C 1.412570 2.395436 2.176037 3.379036 3.802169 18 H 2.150630 3.375493 2.482086 4.270997 4.491746 19 C 2.401081 1.393496 3.383844 2.153065 3.199125 20 H 3.380847 2.149392 4.272008 2.471010 3.401711 21 C 4.633301 4.712334 5.452615 5.573305 1.426370 22 H 5.660086 5.750567 6.418669 6.561589 2.068072 23 H 4.773496 4.821110 5.700503 5.773505 2.071939 6 7 8 9 10 6 O 0.000000 7 C 1.405722 0.000000 8 H 2.067420 1.082481 0.000000 9 C 2.267254 1.416149 2.197855 0.000000 10 H 3.241527 2.236134 2.654364 1.077229 0.000000 11 C 3.053575 2.768307 3.531715 3.199955 4.055927 12 H 4.032636 3.781655 4.422819 4.269795 5.069916 13 H 2.540616 2.792645 3.620102 3.363877 4.370464 14 C 3.669624 3.215189 4.133231 2.920978 3.578090 15 H 3.496268 3.354283 4.396081 2.842605 3.570556 16 H 4.709412 4.290444 5.167828 3.988629 4.554519 17 C 2.848790 2.069295 2.423748 2.889020 3.580002 18 H 2.988090 2.491513 2.528364 3.647003 4.367677 19 C 4.024760 3.092253 3.816625 2.455006 2.669687 20 H 4.743357 3.860029 4.592208 2.878672 2.811088 21 C 1.416819 2.272059 3.178721 2.252965 3.211011 22 H 2.066282 3.114570 3.841690 3.085894 3.895561 23 H 2.076319 2.897974 3.897564 2.883210 3.887175 11 12 13 14 15 11 C 0.000000 12 H 1.097850 0.000000 13 H 1.095118 1.750136 0.000000 14 C 1.557009 2.182974 2.208961 0.000000 15 H 2.211524 2.947353 2.369197 1.096365 0.000000 16 H 2.180991 2.285482 2.865670 1.100750 1.746893 17 C 1.522211 2.127922 2.152853 2.560755 3.287613 18 H 2.204816 2.541914 2.489581 3.533328 4.182953 19 C 2.550744 3.225980 3.354707 1.511334 2.141797 20 H 3.534707 4.182360 4.242802 2.217545 2.490895 21 C 3.380138 4.400114 2.800589 3.471290 2.889238 22 H 4.433453 5.419149 3.745707 4.530678 3.848049 23 H 2.977493 3.871544 2.252643 3.034828 2.324755 16 17 18 19 20 16 H 0.000000 17 C 3.325458 0.000000 18 H 4.236171 1.089946 0.000000 19 C 2.133809 2.721874 3.811464 0.000000 20 H 2.593395 3.795531 4.882539 1.087787 0.000000 21 C 4.460721 3.674599 4.090560 3.946104 4.409179 22 H 5.485500 4.688976 4.987180 4.981285 5.348574 23 H 3.867879 3.715496 4.168100 3.899015 4.378375 21 22 23 21 C 0.000000 22 H 1.096055 0.000000 23 H 1.098839 1.800409 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 2.017844 0.871132 -0.664916 2 6 0 2.156558 -0.505449 -0.804816 3 1 0 2.493860 1.543989 -1.374495 4 1 0 2.741825 -0.911265 -1.628710 5 8 0 -1.829488 -1.143443 -0.387754 6 8 0 -1.839115 1.111241 -0.020006 7 6 0 -0.729790 0.806639 -0.827887 8 1 0 -0.604600 1.528087 -1.625135 9 6 0 -0.759737 -0.590098 -1.059635 10 1 0 -0.493648 -1.101486 -1.969635 11 6 0 0.761179 0.593579 1.494858 12 1 0 1.515073 0.943093 2.212325 13 1 0 -0.208459 0.881436 1.914646 14 6 0 0.879557 -0.950252 1.330996 15 1 0 -0.066272 -1.456359 1.557444 16 1 0 1.599910 -1.336273 2.068376 17 6 0 0.993012 1.338271 0.187642 18 1 0 0.835647 2.414736 0.254272 19 6 0 1.345040 -1.350251 -0.050111 20 1 0 1.323769 -2.414532 -0.274016 21 6 0 -2.371167 -0.117780 0.442383 22 1 0 -3.463239 -0.111629 0.349224 23 1 0 -2.080020 -0.296919 1.486696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9094454 1.0146728 0.9554523 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 651.3130576593 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.019163 -0.001473 -0.003516 Ang= -2.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488945634 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0095 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 -0.000394202 0.003113800 0.000176703 2 6 0.000582397 -0.002214580 -0.001418752 3 1 0.000616578 0.000326553 0.000519513 4 1 0.000710702 -0.000106490 0.000641371 5 8 -0.000827812 -0.001084746 0.001391978 6 8 -0.000144888 0.000954849 0.000391258 7 6 0.008083031 0.002421839 0.003995706 8 1 -0.000125970 -0.000337099 -0.000122837 9 6 0.009696710 -0.002155185 0.004220242 10 1 0.000615125 -0.000165974 -0.000229427 11 6 0.001163897 0.000081092 0.000394949 12 1 0.000161228 -0.000185732 -0.000138555 13 1 -0.000002605 0.000109602 -0.000062086 14 6 0.000851896 -0.000165239 0.001567077 15 1 -0.000183326 -0.000009790 -0.000181800 16 1 -0.000175888 0.000042384 -0.000207997 17 6 -0.008840432 -0.002786294 -0.004929221 18 1 0.000043500 0.000029766 -0.000143870 19 6 -0.012659912 0.002678689 -0.005920306 20 1 0.000992776 -0.000404858 0.000420671 21 6 0.000029664 -0.000197447 -0.000518336 22 1 -0.000053886 -0.000009993 -0.000025267 23 1 -0.000138582 0.000064854 0.000178984 ------------------------------------------------------------------- Cartesian Forces: Max 0.012659912 RMS 0.002816499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010717388 RMS 0.001182995 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03851 0.00198 0.00296 0.00430 0.00464 Eigenvalues --- 0.01382 0.01444 0.01773 0.02021 0.02187 Eigenvalues --- 0.02632 0.02781 0.03152 0.03402 0.03786 Eigenvalues --- 0.03890 0.04113 0.04356 0.04478 0.04617 Eigenvalues --- 0.04817 0.05482 0.06763 0.06873 0.07229 Eigenvalues --- 0.07812 0.08216 0.08252 0.08541 0.08927 Eigenvalues --- 0.10004 0.10158 0.10768 0.11452 0.11531 Eigenvalues --- 0.11671 0.13152 0.15488 0.18382 0.18561 Eigenvalues --- 0.23572 0.24263 0.26497 0.26985 0.28245 Eigenvalues --- 0.30600 0.31038 0.32483 0.32558 0.32611 Eigenvalues --- 0.32871 0.33433 0.33702 0.34135 0.35057 Eigenvalues --- 0.35124 0.35156 0.35768 0.35805 0.35854 Eigenvalues --- 0.35899 0.40608 0.48251 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 R11 1 0.61180 0.56250 0.14340 -0.13069 -0.12730 D18 D15 D12 D9 D23 1 -0.12150 0.12046 0.11878 -0.11793 0.11696 RFO step: Lambda0=3.622143721D-03 Lambda=-1.70521698D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.03527360 RMS(Int)= 0.00423383 Iteration 2 RMS(Cart)= 0.00692062 RMS(Int)= 0.00049040 Iteration 3 RMS(Cart)= 0.00001081 RMS(Int)= 0.00049033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62787 0.00220 0.00000 0.01953 0.01977 2.64763 R2 2.05523 0.00008 0.00000 0.00096 0.00096 2.05618 R3 2.66937 -0.00061 0.00000 -0.03651 -0.03631 2.63306 R4 2.05800 -0.00003 0.00000 -0.00070 -0.00070 2.05731 R5 2.63332 0.00104 0.00000 -0.01184 -0.01183 2.62150 R6 2.60617 0.00148 0.00000 0.01287 0.01282 2.61898 R7 2.69545 0.00015 0.00000 0.00011 -0.00019 2.69526 R8 2.65643 0.00053 0.00000 -0.01468 -0.01444 2.64199 R9 2.67740 0.00044 0.00000 0.00587 0.00571 2.68311 R10 2.04559 -0.00011 0.00000 -0.00575 -0.00575 2.03984 R11 2.67613 0.00095 0.00000 -0.03670 -0.03683 2.63931 R12 3.91040 -0.00900 0.00000 0.25494 0.25461 4.16501 R13 2.03567 0.00041 0.00000 -0.00033 -0.00033 2.03534 R14 4.63929 -0.01072 0.00000 -0.06019 -0.06009 4.57920 R15 2.07464 -0.00004 0.00000 0.00175 0.00175 2.07639 R16 2.06947 0.00002 0.00000 0.00048 0.00048 2.06995 R17 2.94232 0.00003 0.00000 0.00029 0.00046 2.94278 R18 2.87656 0.00025 0.00000 -0.00686 -0.00622 2.87034 R19 2.07183 0.00012 0.00000 0.00002 0.00002 2.07185 R20 2.08012 -0.00027 0.00000 -0.00212 -0.00212 2.07799 R21 2.85601 0.00051 0.00000 0.00209 0.00156 2.85757 R22 2.05970 0.00003 0.00000 -0.00185 -0.00185 2.05785 R23 2.05562 0.00030 0.00000 0.00194 0.00194 2.05756 R24 2.07124 0.00006 0.00000 0.00156 0.00156 2.07280 R25 2.07650 0.00013 0.00000 0.00010 0.00010 2.07661 A1 2.09802 0.00018 0.00000 -0.00890 -0.00899 2.08903 A2 2.04930 -0.00032 0.00000 0.00494 0.00508 2.05438 A3 2.10218 0.00013 0.00000 -0.00008 -0.00024 2.10194 A4 2.09277 0.00030 0.00000 -0.00382 -0.00385 2.08892 A5 2.08008 -0.00051 0.00000 0.00124 0.00118 2.08126 A6 2.09069 0.00023 0.00000 -0.00103 -0.00106 2.08963 A7 1.86460 -0.00021 0.00000 -0.00051 -0.00139 1.86321 A8 1.87124 -0.00004 0.00000 -0.00255 -0.00264 1.86859 A9 1.94994 0.00002 0.00000 0.01870 0.01656 1.96649 A10 1.86615 0.00005 0.00000 0.01909 0.01834 1.88449 A11 1.89578 -0.00020 0.00000 -0.00913 -0.00878 1.88700 A12 2.14036 -0.00010 0.00000 0.04102 0.03873 2.17909 A13 1.66487 0.00004 0.00000 -0.05276 -0.05138 1.61349 A14 1.92977 0.00018 0.00000 -0.03227 -0.03243 1.89734 A15 1.90965 -0.00022 0.00000 -0.00022 0.00002 1.90967 A16 1.99619 0.00027 0.00000 0.00539 0.00404 2.00022 A17 1.91819 -0.00061 0.00000 -0.03659 -0.03629 1.88190 A18 2.21584 -0.00002 0.00000 0.01960 0.01987 2.23572 A19 1.79258 0.00108 0.00000 0.03365 0.03330 1.82587 A20 1.55941 -0.00058 0.00000 -0.04000 -0.04036 1.51904 A21 1.84816 0.00011 0.00000 -0.00096 -0.00085 1.84731 A22 1.90947 0.00025 0.00000 -0.00267 -0.00290 1.90657 A23 1.87642 -0.00013 0.00000 -0.00615 -0.00624 1.87018 A24 1.94796 -0.00040 0.00000 -0.00149 -0.00169 1.94627 A25 1.91287 -0.00012 0.00000 0.00596 0.00563 1.91850 A26 1.96397 0.00029 0.00000 0.00470 0.00538 1.96935 A27 1.95022 -0.00009 0.00000 0.00110 0.00127 1.95150 A28 1.90390 0.00026 0.00000 0.00401 0.00416 1.90806 A29 1.96277 -0.00023 0.00000 -0.00157 -0.00216 1.96061 A30 1.83829 0.00002 0.00000 -0.00111 -0.00119 1.83710 A31 1.90951 -0.00004 0.00000 -0.00618 -0.00590 1.90362 A32 1.89420 0.00010 0.00000 0.00398 0.00406 1.89826 A33 1.79555 0.00015 0.00000 -0.03285 -0.03269 1.76286 A34 2.05671 0.00012 0.00000 0.02054 0.01897 2.07568 A35 2.05811 -0.00040 0.00000 0.01910 0.01786 2.07597 A36 1.74057 -0.00028 0.00000 -0.04349 -0.04315 1.69743 A37 1.73507 0.00050 0.00000 -0.01276 -0.01232 1.72274 A38 1.99180 0.00005 0.00000 0.01503 0.01338 2.00518 A39 1.65977 0.00006 0.00000 0.02008 0.02051 1.68028 A40 2.11045 -0.00004 0.00000 0.01273 0.01218 2.12263 A41 2.08639 -0.00020 0.00000 -0.00396 -0.00374 2.08266 A42 1.60057 -0.00004 0.00000 -0.01725 -0.01734 1.58323 A43 1.77372 0.00067 0.00000 -0.01013 -0.01044 1.76328 A44 2.02753 0.00000 0.00000 -0.00613 -0.00591 2.02163 A45 1.86629 0.00043 0.00000 0.00383 0.00313 1.86942 A46 1.91023 -0.00017 0.00000 0.00376 0.00398 1.91421 A47 1.91268 0.00004 0.00000 0.00154 0.00167 1.91435 A48 1.91937 -0.00012 0.00000 -0.00127 -0.00111 1.91826 A49 1.93059 -0.00009 0.00000 -0.00629 -0.00612 1.92447 A50 1.92377 -0.00007 0.00000 -0.00132 -0.00134 1.92243 D1 -0.00236 0.00014 0.00000 0.01895 0.01895 0.01659 D2 -2.93192 -0.00002 0.00000 0.03829 0.03807 -2.89385 D3 2.86462 0.00013 0.00000 0.00291 0.00295 2.86757 D4 -0.06493 -0.00003 0.00000 0.02225 0.02206 -0.04287 D5 -1.18795 0.00077 0.00000 0.01803 0.01801 -1.16994 D6 0.70515 0.00057 0.00000 -0.04662 -0.04700 0.65815 D7 -3.07500 0.00023 0.00000 0.04627 0.04656 -3.02844 D8 1.67835 0.00077 0.00000 0.00049 0.00045 1.67880 D9 -2.71173 0.00058 0.00000 -0.06416 -0.06456 -2.77629 D10 -0.20869 0.00024 0.00000 0.02874 0.02899 -0.17970 D11 1.10062 -0.00056 0.00000 0.02130 0.02163 1.12225 D12 -0.55857 -0.00055 0.00000 0.02751 0.02757 -0.53100 D13 2.95847 0.00021 0.00000 0.02073 0.02097 2.97944 D14 -1.82919 -0.00073 0.00000 0.04096 0.04109 -1.78810 D15 2.79481 -0.00071 0.00000 0.04717 0.04703 2.84184 D16 0.02866 0.00004 0.00000 0.04039 0.04043 0.06909 D17 -0.14923 0.00006 0.00000 0.04505 0.04504 -0.10419 D18 -2.75440 0.00002 0.00000 0.00190 0.00158 -2.75282 D19 1.80667 0.00090 0.00000 0.06558 0.06531 1.87198 D20 0.26931 -0.00001 0.00000 -0.06327 -0.06328 0.20603 D21 2.34775 0.00001 0.00000 -0.06053 -0.06061 2.28714 D22 -1.82389 -0.00017 0.00000 -0.05883 -0.05870 -1.88260 D23 2.58279 -0.00010 0.00000 0.06176 0.06126 2.64405 D24 0.19663 -0.00002 0.00000 -0.02840 -0.02867 0.16795 D25 -1.88626 -0.00015 0.00000 0.00410 0.00435 -1.88191 D26 -0.28804 -0.00006 0.00000 0.05723 0.05734 -0.23069 D27 -2.36055 -0.00003 0.00000 0.05119 0.05136 -2.30919 D28 1.79363 0.00020 0.00000 0.05787 0.05780 1.85143 D29 -0.02875 -0.00003 0.00000 -0.01106 -0.01085 -0.03960 D30 2.49094 0.00011 0.00000 0.03214 0.03258 2.52352 D31 -2.06577 0.00021 0.00000 0.01380 0.01383 -2.05194 D32 -2.31270 -0.00001 0.00000 -0.09998 -0.10108 -2.41379 D33 0.20699 0.00013 0.00000 -0.05678 -0.05766 0.14933 D34 1.93346 0.00023 0.00000 -0.07512 -0.07640 1.85706 D35 2.03205 -0.00015 0.00000 -0.02838 -0.02846 2.00359 D36 -1.73144 0.00000 0.00000 0.01481 0.01496 -1.71648 D37 -0.00497 0.00010 0.00000 -0.00352 -0.00378 -0.00875 D38 3.04942 0.00029 0.00000 -0.00113 -0.00073 3.04869 D39 0.92562 0.00022 0.00000 0.00419 0.00366 0.92929 D40 -1.11050 0.00010 0.00000 0.00372 0.00369 -1.10681 D41 -1.22501 0.00027 0.00000 -0.00516 -0.00535 -1.23036 D42 2.93438 0.00020 0.00000 0.00017 -0.00095 2.93342 D43 0.89825 0.00008 0.00000 -0.00030 -0.00092 0.89733 D44 1.00682 0.00025 0.00000 -0.00044 0.00028 1.00710 D45 -1.11698 0.00017 0.00000 0.00488 0.00467 -1.11230 D46 3.13008 0.00006 0.00000 0.00442 0.00470 3.13479 D47 -3.01098 -0.00011 0.00000 0.00396 0.00471 -3.00627 D48 -0.89479 -0.00015 0.00000 0.01647 0.01651 -0.87827 D49 1.15017 -0.00007 0.00000 0.00449 0.00506 1.15523 D50 -0.98008 -0.00006 0.00000 0.00529 0.00545 -0.97463 D51 1.13612 -0.00010 0.00000 0.01780 0.01725 1.15337 D52 -3.10211 -0.00002 0.00000 0.00582 0.00579 -3.09632 D53 1.25159 -0.00007 0.00000 0.01997 0.01968 1.27127 D54 -2.91540 -0.00011 0.00000 0.03247 0.03148 -2.88392 D55 -0.87044 -0.00003 0.00000 0.02050 0.02002 -0.85042 D56 2.15245 0.00008 0.00000 0.03401 0.03401 2.18646 D57 0.12708 -0.00005 0.00000 0.03227 0.03217 0.15925 D58 -1.97529 -0.00021 0.00000 0.02553 0.02560 -1.94969 D59 0.11287 0.00003 0.00000 0.03775 0.03785 0.15072 D60 -1.91249 -0.00010 0.00000 0.03600 0.03601 -1.87648 D61 2.26832 -0.00026 0.00000 0.02926 0.02944 2.29776 D62 -2.04618 0.00027 0.00000 0.02749 0.02763 -2.01855 D63 2.21164 0.00014 0.00000 0.02574 0.02579 2.23743 D64 0.10926 -0.00002 0.00000 0.01900 0.01922 0.12849 D65 1.40520 -0.00042 0.00000 0.01646 0.01689 1.42208 D66 -2.95362 -0.00037 0.00000 -0.04219 -0.04224 -2.99586 D67 -1.12130 0.00007 0.00000 -0.07436 -0.07449 -1.19578 D68 -2.87691 -0.00042 0.00000 0.01506 0.01539 -2.86152 D69 -0.95254 -0.00037 0.00000 -0.04358 -0.04374 -0.99628 D70 0.87979 0.00007 0.00000 -0.07575 -0.07599 0.80379 D71 -0.69848 -0.00082 0.00000 0.02101 0.02139 -0.67709 D72 1.22589 -0.00077 0.00000 -0.03764 -0.03773 1.18815 D73 3.05821 -0.00033 0.00000 -0.06981 -0.06998 2.98823 D74 0.49904 0.00057 0.00000 -0.04861 -0.04853 0.45051 D75 -1.19353 0.00053 0.00000 -0.06296 -0.06316 -1.25669 D76 -3.00596 -0.00020 0.00000 -0.04178 -0.04187 -3.04783 D77 2.67701 0.00026 0.00000 -0.05293 -0.05279 2.62422 D78 0.98445 0.00022 0.00000 -0.06727 -0.06743 0.91703 D79 -0.82798 -0.00051 0.00000 -0.04610 -0.04613 -0.87411 D80 -1.60893 0.00032 0.00000 -0.05536 -0.05515 -1.66407 D81 2.98170 0.00028 0.00000 -0.06970 -0.06978 2.91192 D82 1.16927 -0.00046 0.00000 -0.04853 -0.04849 1.12078 Item Value Threshold Converged? Maximum Force 0.010717 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.148187 0.001800 NO RMS Displacement 0.038349 0.001200 NO Predicted change in Energy= 9.210278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088478 0.713702 -0.749410 2 6 0 2.135458 -0.686489 -0.733784 3 1 0 2.574582 1.260340 -1.554904 4 1 0 2.671212 -1.216789 -1.519260 5 8 0 -1.832605 -1.121489 -0.179663 6 8 0 -1.803540 1.167785 -0.167169 7 6 0 -0.728678 0.713195 -0.937011 8 1 0 -0.537217 1.339455 -1.795106 9 6 0 -0.776381 -0.682425 -0.962190 10 1 0 -0.514176 -1.341804 -1.772445 11 6 0 0.833281 0.754198 1.422869 12 1 0 1.615603 1.108785 2.108108 13 1 0 -0.107350 1.166207 1.804055 14 6 0 0.816921 -0.802968 1.424553 15 1 0 -0.177649 -1.199668 1.660132 16 1 0 1.473208 -1.172890 2.225566 17 6 0 1.137606 1.339024 0.054485 18 1 0 1.010756 2.417917 -0.021335 19 6 0 1.281414 -1.383951 0.107991 20 1 0 1.206520 -2.466133 0.014227 21 6 0 -2.375798 0.030758 0.461829 22 1 0 -3.465473 0.043717 0.336984 23 1 0 -2.117333 0.016204 1.529795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401066 0.000000 3 H 1.088086 2.158058 0.000000 4 H 2.158482 1.088679 2.479269 0.000000 5 O 4.366627 4.030111 5.194968 4.699784 0.000000 6 O 3.961440 4.390341 4.593727 5.247642 2.289493 7 C 2.823396 3.194322 3.404804 3.952607 2.271188 8 H 2.894706 3.517676 3.122059 4.111507 3.216199 9 C 3.194036 2.920786 3.918494 3.532954 1.385906 10 H 3.470665 2.920413 4.044614 3.197878 2.079362 11 C 2.509175 2.902136 3.486466 3.989850 3.632253 12 H 2.923202 3.401413 3.789494 4.436260 4.700868 13 H 3.398030 3.860479 4.299329 4.944037 3.484996 14 C 2.939943 2.531902 4.027875 3.503667 3.113672 15 H 3.821284 3.368181 4.895188 4.269055 2.475850 16 H 3.576069 3.071304 4.628778 3.932030 4.088541 17 C 1.393353 2.391606 2.158987 3.370578 3.864078 18 H 2.143811 3.377851 2.477372 4.267550 4.542815 19 C 2.405543 1.387237 3.380795 2.146491 3.138271 20 H 3.387085 2.142330 4.268533 2.461253 3.328955 21 C 4.675818 4.721796 5.485011 5.563577 1.426269 22 H 5.698729 5.748928 6.445283 6.534020 2.071446 23 H 4.834267 4.868655 5.751288 5.809232 2.073080 6 7 8 9 10 6 O 0.000000 7 C 1.398083 0.000000 8 H 2.069595 1.079438 0.000000 9 C 2.260617 1.396661 2.199761 0.000000 10 H 3.246137 2.228672 2.681453 1.077054 0.000000 11 C 3.106783 2.830271 3.546288 3.216116 4.052023 12 H 4.107421 3.863276 4.463511 4.284478 5.059648 13 H 2.600536 2.846878 3.628879 3.393693 4.387138 14 C 3.644758 3.203843 4.097545 2.872226 3.504705 15 H 3.404024 3.272281 4.302918 2.739086 3.451961 16 H 4.684124 4.290398 5.149708 3.932301 4.467921 17 C 2.954453 2.204028 2.495199 2.963650 3.640452 18 H 3.082915 2.601956 2.589511 3.700160 4.418971 19 C 4.012981 3.087154 3.787630 2.423210 2.600376 20 H 4.722153 3.841611 4.560352 2.840229 2.723437 21 C 1.419841 2.266159 3.191681 2.257121 3.215827 22 H 2.068748 3.092137 3.847003 3.073492 3.883235 23 H 2.074679 2.915355 3.911870 2.914828 3.913960 11 12 13 14 15 11 C 0.000000 12 H 1.098778 0.000000 13 H 1.095373 1.750518 0.000000 14 C 1.557252 2.181729 2.208155 0.000000 15 H 2.212660 2.957260 2.371290 1.096374 0.000000 16 H 2.183459 2.289129 2.854332 1.099626 1.745211 17 C 1.518918 2.121052 2.154247 2.562822 3.279169 18 H 2.210246 2.571808 2.479716 3.535854 4.162518 19 C 2.549786 3.213392 3.362828 1.512162 2.138216 20 H 3.534701 4.163139 4.257186 2.215158 2.495768 21 C 3.427120 4.450130 2.869960 3.437351 2.789576 22 H 4.490347 5.485306 3.832658 4.498730 3.755863 23 H 3.043385 3.932302 2.331900 3.048272 2.292969 16 17 18 19 20 16 H 0.000000 17 C 3.337054 0.000000 18 H 4.261023 1.088968 0.000000 19 C 2.136693 2.727294 3.813684 0.000000 20 H 2.575582 3.805994 4.888101 1.088815 0.000000 21 C 4.401634 3.771139 4.171418 3.937233 4.389512 22 H 5.425628 4.790194 5.079552 4.962218 5.313288 23 H 3.845781 3.810646 4.237827 3.941250 4.416667 21 22 23 21 C 0.000000 22 H 1.096880 0.000000 23 H 1.098893 1.800287 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 2.063537 0.828416 -0.667650 2 6 0 2.142931 -0.565008 -0.790337 3 1 0 2.541641 1.463045 -1.411017 4 1 0 2.695563 -1.002601 -1.619995 5 8 0 -1.817213 -1.142054 -0.314863 6 8 0 -1.841403 1.134768 -0.075543 7 6 0 -0.751670 0.783081 -0.877687 8 1 0 -0.569659 1.495501 -1.667950 9 6 0 -0.766793 -0.603881 -1.041308 10 1 0 -0.484484 -1.173586 -1.910665 11 6 0 0.794720 0.625018 1.487504 12 1 0 1.564467 0.927429 2.210932 13 1 0 -0.157499 0.975910 1.899810 14 6 0 0.814521 -0.924610 1.334878 15 1 0 -0.171962 -1.365010 1.521786 16 1 0 1.474403 -1.357271 2.100736 17 6 0 1.093588 1.349364 0.186307 18 1 0 0.942172 2.427328 0.216628 19 6 0 1.300279 -1.361562 -0.028847 20 1 0 1.251105 -2.430522 -0.229906 21 6 0 -2.390863 -0.071627 0.433038 22 1 0 -3.479776 -0.070891 0.301076 23 1 0 -2.138547 -0.186193 1.496418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9080865 1.0099032 0.9482666 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 650.3739770485 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.013587 0.001687 0.009314 Ang= 1.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488120486 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0094 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 -0.001971407 0.002784651 -0.001749176 2 6 -0.000349174 -0.004419872 0.001266041 3 1 0.000744655 0.000369935 0.000699590 4 1 0.000753157 -0.000159269 0.000600529 5 8 0.000302482 -0.000687986 0.000166761 6 8 -0.000476446 0.001466590 0.001823434 7 6 0.000024902 -0.002097003 -0.001166084 8 1 0.001652365 0.000197284 0.000314900 9 6 0.002281493 0.000073111 0.000719918 10 1 0.000264698 0.000357470 0.000278224 11 6 0.000278829 -0.000180425 0.000324353 12 1 -0.000157610 -0.000044533 -0.000028499 13 1 -0.000089158 0.000049579 -0.000304982 14 6 0.000367745 0.000097065 0.000265865 15 1 0.000256278 -0.000043497 0.000210376 16 1 0.000488050 0.000151848 -0.000411864 17 6 -0.001418448 0.000679412 0.000139215 18 1 -0.000029674 0.000228299 -0.000314906 19 6 -0.003050341 0.001013371 -0.002709568 20 1 0.000193023 0.000014316 -0.000063422 21 6 0.000197786 0.000231047 -0.000116402 22 1 -0.000118742 -0.000041006 -0.000034669 23 1 -0.000144464 -0.000040386 0.000090365 ------------------------------------------------------------------- Cartesian Forces: Max 0.004419872 RMS 0.001081051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003252254 RMS 0.000480601 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03977 0.00242 0.00337 0.00430 0.00477 Eigenvalues --- 0.01429 0.01443 0.01773 0.02022 0.02187 Eigenvalues --- 0.02629 0.02778 0.03173 0.03410 0.03718 Eigenvalues --- 0.03883 0.04112 0.04348 0.04467 0.04605 Eigenvalues --- 0.04799 0.05457 0.06760 0.06862 0.07228 Eigenvalues --- 0.07798 0.08205 0.08239 0.08539 0.08929 Eigenvalues --- 0.09999 0.10155 0.10767 0.11449 0.11509 Eigenvalues --- 0.11643 0.13130 0.15431 0.18343 0.18535 Eigenvalues --- 0.23555 0.24244 0.26488 0.26949 0.28216 Eigenvalues --- 0.30572 0.31026 0.32474 0.32527 0.32610 Eigenvalues --- 0.32870 0.33432 0.33702 0.34134 0.35050 Eigenvalues --- 0.35124 0.35156 0.35768 0.35804 0.35854 Eigenvalues --- 0.35899 0.40574 0.48246 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 R11 1 0.61267 0.55246 0.15244 -0.14626 -0.13172 D18 D23 D36 D9 D12 1 -0.12470 0.12409 0.11381 -0.11249 0.11130 RFO step: Lambda0=9.536948744D-05 Lambda=-6.94502231D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02481181 RMS(Int)= 0.00050127 Iteration 2 RMS(Cart)= 0.00052808 RMS(Int)= 0.00027997 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00027997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64763 0.00325 0.00000 0.00973 0.00998 2.65761 R2 2.05618 0.00000 0.00000 0.00039 0.00039 2.05657 R3 2.63306 -0.00017 0.00000 -0.01186 -0.01174 2.62132 R4 2.05731 0.00001 0.00000 -0.00053 -0.00053 2.05678 R5 2.62150 -0.00154 0.00000 -0.00281 -0.00270 2.61880 R6 2.61898 0.00015 0.00000 0.00777 0.00780 2.62678 R7 2.69526 0.00049 0.00000 -0.00087 -0.00105 2.69421 R8 2.64199 0.00156 0.00000 -0.00623 -0.00612 2.63587 R9 2.68311 0.00010 0.00000 0.00494 0.00479 2.68790 R10 2.03984 0.00016 0.00000 -0.00262 -0.00262 2.03723 R11 2.63931 -0.00032 0.00000 -0.01616 -0.01624 2.62306 R12 4.16501 -0.00193 0.00000 0.14094 0.14078 4.30579 R13 2.03534 -0.00036 0.00000 -0.00054 -0.00054 2.03479 R14 4.57920 -0.00228 0.00000 -0.13464 -0.13465 4.44455 R15 2.07639 -0.00014 0.00000 0.00046 0.00046 2.07685 R16 2.06995 -0.00001 0.00000 0.00034 0.00034 2.07030 R17 2.94278 0.00022 0.00000 -0.00004 0.00001 2.94279 R18 2.87034 -0.00004 0.00000 -0.00447 -0.00432 2.86602 R19 2.07185 -0.00017 0.00000 -0.00110 -0.00110 2.07075 R20 2.07799 -0.00006 0.00000 -0.00130 -0.00130 2.07669 R21 2.85757 0.00008 0.00000 0.00301 0.00289 2.86046 R22 2.05785 0.00025 0.00000 -0.00045 -0.00045 2.05740 R23 2.05756 -0.00002 0.00000 0.00065 0.00065 2.05821 R24 2.07280 0.00012 0.00000 0.00195 0.00195 2.07476 R25 2.07661 0.00005 0.00000 0.00003 0.00003 2.07664 A1 2.08903 0.00027 0.00000 0.00119 0.00093 2.08996 A2 2.05438 -0.00019 0.00000 0.00660 0.00662 2.06101 A3 2.10194 0.00006 0.00000 0.00118 0.00089 2.10283 A4 2.08892 0.00015 0.00000 -0.00049 -0.00057 2.08836 A5 2.08126 -0.00020 0.00000 -0.00565 -0.00547 2.07579 A6 2.08963 0.00006 0.00000 0.00478 0.00469 2.09431 A7 1.86321 0.00010 0.00000 0.00303 0.00241 1.86562 A8 1.86859 -0.00058 0.00000 -0.00167 -0.00213 1.86646 A9 1.96649 0.00027 0.00000 0.01882 0.01732 1.98381 A10 1.88449 0.00029 0.00000 0.01477 0.01404 1.89853 A11 1.88700 -0.00081 0.00000 -0.01766 -0.01742 1.86959 A12 2.17909 0.00013 0.00000 0.02639 0.02486 2.20395 A13 1.61349 -0.00064 0.00000 -0.04182 -0.04110 1.57239 A14 1.89734 0.00043 0.00000 -0.02128 -0.02132 1.87601 A15 1.90967 -0.00002 0.00000 -0.00416 -0.00397 1.90570 A16 2.00022 0.00011 0.00000 -0.00074 -0.00081 1.99942 A17 1.88190 -0.00032 0.00000 -0.01821 -0.01797 1.86393 A18 2.23572 0.00003 0.00000 -0.00322 -0.00344 2.23228 A19 1.82587 0.00030 0.00000 0.02778 0.02748 1.85336 A20 1.51904 -0.00023 0.00000 0.00200 0.00204 1.52108 A21 1.84731 0.00004 0.00000 0.00018 0.00023 1.84754 A22 1.90657 0.00014 0.00000 -0.00160 -0.00167 1.90490 A23 1.87018 -0.00006 0.00000 0.00149 0.00141 1.87159 A24 1.94627 -0.00006 0.00000 0.00044 0.00034 1.94661 A25 1.91850 -0.00005 0.00000 -0.00176 -0.00187 1.91663 A26 1.96935 -0.00001 0.00000 0.00121 0.00152 1.97087 A27 1.95150 -0.00029 0.00000 -0.00054 -0.00054 1.95096 A28 1.90806 0.00004 0.00000 0.00050 0.00049 1.90855 A29 1.96061 0.00050 0.00000 0.00233 0.00233 1.96295 A30 1.83710 0.00017 0.00000 0.00339 0.00339 1.84049 A31 1.90362 -0.00011 0.00000 0.00071 0.00072 1.90433 A32 1.89826 -0.00034 0.00000 -0.00656 -0.00656 1.89169 A33 1.76286 -0.00026 0.00000 -0.02663 -0.02658 1.73628 A34 2.07568 -0.00017 0.00000 0.01007 0.00906 2.08474 A35 2.07597 -0.00006 0.00000 0.00903 0.00858 2.08455 A36 1.69743 -0.00009 0.00000 -0.03109 -0.03088 1.66654 A37 1.72274 0.00032 0.00000 -0.00110 -0.00096 1.72179 A38 2.00518 0.00026 0.00000 0.01196 0.01140 2.01658 A39 1.68028 0.00026 0.00000 0.03151 0.03175 1.71203 A40 2.12263 -0.00018 0.00000 -0.00825 -0.00907 2.11356 A41 2.08266 -0.00023 0.00000 -0.00247 -0.00256 2.08010 A42 1.58323 -0.00011 0.00000 0.01681 0.01702 1.60025 A43 1.76328 0.00030 0.00000 -0.00987 -0.01000 1.75328 A44 2.02163 0.00025 0.00000 -0.00347 -0.00354 2.01809 A45 1.86942 0.00025 0.00000 0.00425 0.00361 1.87303 A46 1.91421 -0.00002 0.00000 0.00067 0.00080 1.91500 A47 1.91435 -0.00015 0.00000 0.00209 0.00229 1.91664 A48 1.91826 -0.00006 0.00000 -0.00063 -0.00043 1.91783 A49 1.92447 0.00005 0.00000 -0.00417 -0.00407 1.92041 A50 1.92243 -0.00007 0.00000 -0.00201 -0.00203 1.92040 D1 0.01659 -0.00004 0.00000 -0.00200 -0.00201 0.01458 D2 -2.89385 -0.00010 0.00000 0.00399 0.00384 -2.89001 D3 2.86757 0.00046 0.00000 0.03180 0.03189 2.89947 D4 -0.04287 0.00041 0.00000 0.03779 0.03773 -0.00513 D5 -1.16994 0.00021 0.00000 0.01507 0.01491 -1.15503 D6 0.65815 -0.00012 0.00000 -0.03514 -0.03533 0.62283 D7 -3.02844 0.00001 0.00000 0.02997 0.02990 -2.99855 D8 1.67880 0.00075 0.00000 0.04914 0.04908 1.72788 D9 -2.77629 0.00042 0.00000 -0.00108 -0.00115 -2.77744 D10 -0.17970 0.00055 0.00000 0.06404 0.06407 -0.11563 D11 1.12225 -0.00052 0.00000 0.00274 0.00289 1.12514 D12 -0.53100 -0.00052 0.00000 -0.03560 -0.03545 -0.56645 D13 2.97944 -0.00007 0.00000 0.00988 0.01003 2.98947 D14 -1.78810 -0.00058 0.00000 0.00945 0.00946 -1.77863 D15 2.84184 -0.00059 0.00000 -0.02890 -0.02888 2.81296 D16 0.06909 -0.00013 0.00000 0.01658 0.01661 0.08570 D17 -0.10419 -0.00012 0.00000 0.02191 0.02194 -0.08224 D18 -2.75282 -0.00032 0.00000 0.03608 0.03612 -2.71670 D19 1.87198 0.00006 0.00000 0.04291 0.04277 1.91475 D20 0.20603 0.00002 0.00000 -0.05317 -0.05328 0.15276 D21 2.28714 0.00008 0.00000 -0.05108 -0.05124 2.23590 D22 -1.88260 -0.00010 0.00000 -0.05182 -0.05180 -1.93440 D23 2.64405 0.00051 0.00000 0.02503 0.02500 2.66906 D24 0.16795 -0.00029 0.00000 -0.05094 -0.05119 0.11677 D25 -1.88191 -0.00052 0.00000 -0.02429 -0.02419 -1.90610 D26 -0.23069 0.00025 0.00000 0.06503 0.06496 -0.16574 D27 -2.30919 0.00015 0.00000 0.06209 0.06212 -2.24706 D28 1.85143 0.00025 0.00000 0.06774 0.06757 1.91900 D29 -0.03960 0.00025 0.00000 0.01773 0.01799 -0.02161 D30 2.52352 0.00051 0.00000 0.00193 0.00229 2.52581 D31 -2.05194 0.00047 0.00000 0.02637 0.02650 -2.02544 D32 -2.41379 -0.00075 0.00000 -0.06549 -0.06600 -2.47979 D33 0.14933 -0.00049 0.00000 -0.08129 -0.08170 0.06764 D34 1.85706 -0.00053 0.00000 -0.05684 -0.05749 1.79957 D35 2.00359 -0.00033 0.00000 -0.00656 -0.00647 1.99712 D36 -1.71648 -0.00007 0.00000 -0.02236 -0.02217 -1.73865 D37 -0.00875 -0.00011 0.00000 0.00208 0.00203 -0.00671 D38 3.04869 0.00011 0.00000 -0.01260 -0.01249 3.03620 D39 0.92929 0.00039 0.00000 -0.00656 -0.00695 0.92234 D40 -1.10681 0.00007 0.00000 -0.01139 -0.01149 -1.11830 D41 -1.23036 -0.00001 0.00000 -0.01185 -0.01186 -1.24222 D42 2.93342 0.00027 0.00000 -0.00582 -0.00632 2.92711 D43 0.89733 -0.00005 0.00000 -0.01064 -0.01086 0.88647 D44 1.00710 -0.00002 0.00000 -0.00898 -0.00868 0.99842 D45 -1.11230 0.00026 0.00000 -0.00294 -0.00313 -1.11543 D46 3.13479 -0.00006 0.00000 -0.00777 -0.00767 3.12712 D47 -3.00627 -0.00016 0.00000 -0.00120 -0.00122 -3.00750 D48 -0.87827 -0.00034 0.00000 -0.00460 -0.00440 -0.88268 D49 1.15523 -0.00007 0.00000 -0.00549 -0.00542 1.14980 D50 -0.97463 -0.00018 0.00000 -0.00059 -0.00075 -0.97538 D51 1.15337 -0.00036 0.00000 -0.00399 -0.00393 1.14944 D52 -3.09632 -0.00009 0.00000 -0.00488 -0.00495 -3.10127 D53 1.27127 -0.00017 0.00000 0.00060 0.00056 1.27183 D54 -2.88392 -0.00035 0.00000 -0.00281 -0.00262 -2.88654 D55 -0.85042 -0.00008 0.00000 -0.00370 -0.00364 -0.85406 D56 2.18646 -0.00009 0.00000 -0.03410 -0.03413 2.15233 D57 0.15925 -0.00016 0.00000 -0.03826 -0.03828 0.12097 D58 -1.94969 -0.00008 0.00000 -0.03184 -0.03185 -1.98155 D59 0.15072 -0.00020 0.00000 -0.03360 -0.03358 0.11714 D60 -1.87648 -0.00026 0.00000 -0.03775 -0.03773 -1.91421 D61 2.29776 -0.00019 0.00000 -0.03134 -0.03130 2.26646 D62 -2.01855 -0.00008 0.00000 -0.03254 -0.03253 -2.05107 D63 2.23743 -0.00015 0.00000 -0.03669 -0.03668 2.20076 D64 0.12849 -0.00007 0.00000 -0.03028 -0.03025 0.09824 D65 1.42208 0.00009 0.00000 0.03275 0.03289 1.45497 D66 -2.99586 -0.00032 0.00000 -0.01484 -0.01481 -3.01067 D67 -1.19578 0.00006 0.00000 -0.02896 -0.02906 -1.22485 D68 -2.86152 0.00009 0.00000 0.03288 0.03297 -2.82855 D69 -0.99628 -0.00033 0.00000 -0.01471 -0.01473 -1.01100 D70 0.80379 0.00005 0.00000 -0.02883 -0.02898 0.77482 D71 -0.67709 -0.00004 0.00000 0.03301 0.03310 -0.64399 D72 1.18815 -0.00045 0.00000 -0.01458 -0.01460 1.17356 D73 2.98823 -0.00007 0.00000 -0.02871 -0.02885 2.95938 D74 0.45051 0.00056 0.00000 0.03264 0.03263 0.48314 D75 -1.25669 0.00034 0.00000 -0.01416 -0.01423 -1.27092 D76 -3.04783 0.00003 0.00000 -0.01110 -0.01108 -3.05891 D77 2.62422 0.00046 0.00000 0.03410 0.03411 2.65833 D78 0.91703 0.00024 0.00000 -0.01270 -0.01275 0.90428 D79 -0.87411 -0.00007 0.00000 -0.00964 -0.00960 -0.88371 D80 -1.66407 0.00042 0.00000 0.03499 0.03500 -1.62907 D81 2.91192 0.00020 0.00000 -0.01180 -0.01185 2.90006 D82 1.12078 -0.00011 0.00000 -0.00874 -0.00871 1.11207 Item Value Threshold Converged? Maximum Force 0.003252 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.096999 0.001800 NO RMS Displacement 0.024996 0.001200 NO Predicted change in Energy=-3.432841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099112 0.718321 -0.750026 2 6 0 2.123692 -0.687780 -0.740723 3 1 0 2.605754 1.261975 -1.545092 4 1 0 2.661208 -1.222145 -1.521843 5 8 0 -1.800720 -1.143237 -0.142099 6 8 0 -1.805095 1.150874 -0.150870 7 6 0 -0.750387 0.696226 -0.942371 8 1 0 -0.533100 1.335662 -1.782673 9 6 0 -0.761934 -0.691781 -0.947889 10 1 0 -0.504981 -1.352166 -1.758625 11 6 0 0.847033 0.768552 1.423131 12 1 0 1.623807 1.103127 2.124937 13 1 0 -0.093001 1.192990 1.792489 14 6 0 0.805669 -0.788110 1.411345 15 1 0 -0.190621 -1.170294 1.660548 16 1 0 1.472321 -1.176046 2.194124 17 6 0 1.180972 1.360874 0.067473 18 1 0 1.048977 2.438064 -0.019549 19 6 0 1.240990 -1.368335 0.082777 20 1 0 1.155190 -2.450172 -0.009596 21 6 0 -2.382990 0.007127 0.466413 22 1 0 -3.468679 0.003162 0.303081 23 1 0 -2.164375 0.009788 1.543357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406347 0.000000 3 H 1.088290 2.163547 0.000000 4 H 2.162651 1.088401 2.484848 0.000000 5 O 4.363905 3.995849 5.212528 4.671051 0.000000 6 O 3.973527 4.377664 4.627288 5.240100 2.294132 7 C 2.856068 3.196320 3.456448 3.956629 2.264345 8 H 2.894133 3.498360 3.148695 4.100489 3.231607 9 C 3.195797 2.893056 3.938926 3.511211 1.390031 10 H 3.476419 2.896111 4.068907 3.177691 2.082246 11 C 2.508552 2.903967 3.485242 3.990861 3.621530 12 H 2.939286 3.416028 3.802442 4.447707 4.681131 13 H 3.390435 3.855929 4.292725 4.939973 3.480932 14 C 2.934937 2.525598 4.022894 3.497856 3.054925 15 H 3.823690 3.369713 4.900181 4.273549 2.417165 16 H 3.556615 3.045655 4.605470 3.901793 4.021420 17 C 1.387140 2.395597 2.154101 3.374760 3.899357 18 H 2.143338 3.383195 2.476696 4.272389 4.578374 19 C 2.405008 1.385810 3.380986 2.147834 3.058307 20 H 3.388004 2.139759 4.271056 2.462322 3.234663 21 C 4.698378 4.717018 5.523438 5.559515 1.425714 22 H 5.711461 5.730755 6.472951 6.512084 2.072318 23 H 4.892744 4.908273 5.818988 5.848021 2.074240 6 7 8 9 10 6 O 0.000000 7 C 1.394844 0.000000 8 H 2.077233 1.078053 0.000000 9 C 2.262477 1.388066 2.204485 0.000000 10 H 3.246595 2.218649 2.688082 1.076766 0.000000 11 C 3.107640 2.855272 3.536037 3.216066 4.055731 12 H 4.115695 3.900095 4.469422 4.284357 5.063819 13 H 2.590305 2.856290 3.604972 3.392566 4.388389 14 C 3.607806 3.188188 4.062568 2.834192 3.476301 15 H 3.357913 3.251526 4.272338 2.712806 3.438407 16 H 4.653494 4.275913 5.113248 3.885699 4.423230 17 C 3.001395 2.278528 2.522245 3.003205 3.679356 18 H 3.133661 2.668953 2.612827 3.733249 4.450283 19 C 3.959752 3.046132 3.733483 2.351957 2.537604 20 H 4.663773 3.794879 4.508510 2.765447 2.649696 21 C 1.422378 2.263829 3.200857 2.261979 3.213314 22 H 2.071431 3.069300 3.839733 3.061755 3.856300 23 H 2.074021 2.940986 3.934650 2.943696 3.938476 11 12 13 14 15 11 C 0.000000 12 H 1.099023 0.000000 13 H 1.095553 1.751007 0.000000 14 C 1.557256 2.180675 2.208537 0.000000 15 H 2.211835 2.945547 2.368976 1.095792 0.000000 16 H 2.183318 2.285249 2.867730 1.098937 1.746457 17 C 1.516631 2.120306 2.151017 2.562221 3.290284 18 H 2.215711 2.590619 2.477460 3.537634 4.168882 19 C 2.553045 3.228791 3.356044 1.513690 2.139647 20 H 3.536644 4.171543 4.251837 2.214427 2.497733 21 C 3.453712 4.472845 2.899792 3.419480 2.760210 22 H 4.523904 5.519284 3.876755 4.486024 3.737029 23 H 3.107853 3.985467 2.398462 3.078186 2.302615 16 17 18 19 20 16 H 0.000000 17 C 3.323175 0.000000 18 H 4.259267 1.088731 0.000000 19 C 2.132669 2.729911 3.812612 0.000000 20 H 2.565220 3.811912 4.889400 1.089158 0.000000 21 C 4.387289 3.833225 4.233676 3.895164 4.334007 22 H 5.420338 4.849552 5.142184 4.910247 5.243738 23 H 3.880111 3.898078 4.320281 3.953357 4.413907 21 22 23 21 C 0.000000 22 H 1.097914 0.000000 23 H 1.098912 1.799872 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 2.092971 0.756808 -0.699057 2 6 0 2.123172 -0.648248 -0.751154 3 1 0 2.609232 1.336642 -1.461713 4 1 0 2.674510 -1.145892 -1.546763 5 8 0 -1.807866 -1.143073 -0.232602 6 8 0 -1.821510 1.149175 -0.140662 7 6 0 -0.753213 0.733404 -0.935310 8 1 0 -0.525989 1.409922 -1.743327 9 6 0 -0.758988 -0.653049 -1.001964 10 1 0 -0.487219 -1.276250 -1.836941 11 6 0 0.808293 0.707111 1.455001 12 1 0 1.573093 1.013163 2.182507 13 1 0 -0.138898 1.111661 1.828371 14 6 0 0.773490 -0.847659 1.374227 15 1 0 -0.224845 -1.243855 1.591288 16 1 0 1.429929 -1.267354 2.149215 17 6 0 1.160067 1.359627 0.131881 18 1 0 1.024976 2.439142 0.090269 19 6 0 1.231032 -1.367392 0.028198 20 1 0 1.151060 -2.444407 -0.112893 21 6 0 -2.403893 -0.022593 0.416966 22 1 0 -3.486989 -0.023100 0.237197 23 1 0 -2.201442 -0.066548 1.496173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9117250 1.0137728 0.9496386 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 650.8304455649 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:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999562 0.028332 0.002165 0.008239 Ang= 3.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488457628 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -0.000402659 0.000799630 -0.000909828 2 6 0.000582035 -0.001499530 0.000430618 3 1 0.000151322 0.000057395 0.000207442 4 1 0.000200455 -0.000104785 0.000132563 5 8 -0.000308252 -0.000485750 -0.000016360 6 8 -0.000261661 0.000402783 0.000802220 7 6 -0.000434850 0.000840418 -0.001013297 8 1 0.000940165 0.000191561 0.000289952 9 6 0.000069869 -0.001526238 -0.000137914 10 1 -0.000336705 0.000313450 -0.000203410 11 6 -0.000179911 0.000234611 0.000279729 12 1 -0.000287677 0.000197462 0.000042952 13 1 -0.000095726 -0.000113063 -0.000188745 14 6 0.000267174 -0.000177921 0.000084624 15 1 0.000359555 -0.000132608 0.000373736 16 1 0.000435078 0.000127745 -0.000234842 17 6 -0.000684546 0.000117841 0.000096494 18 1 0.000510308 0.000209060 0.000136534 19 6 -0.000261091 0.000384968 -0.000025525 20 1 -0.000174638 0.000083836 -0.000107113 21 6 -0.000040138 0.000108814 0.000118988 22 1 -0.000069236 0.000018898 -0.000034512 23 1 0.000021128 -0.000048577 -0.000124305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526238 RMS 0.000440945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001255231 RMS 0.000229956 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03976 0.00121 0.00386 0.00444 0.00614 Eigenvalues --- 0.01398 0.01443 0.01773 0.02032 0.02186 Eigenvalues --- 0.02629 0.02776 0.03154 0.03423 0.03693 Eigenvalues --- 0.03881 0.04113 0.04350 0.04465 0.04607 Eigenvalues --- 0.04790 0.05461 0.06760 0.06853 0.07228 Eigenvalues --- 0.07797 0.08223 0.08234 0.08541 0.08934 Eigenvalues --- 0.09994 0.10155 0.10763 0.11449 0.11553 Eigenvalues --- 0.11653 0.13130 0.15424 0.18346 0.18563 Eigenvalues --- 0.23553 0.24261 0.26497 0.26892 0.28169 Eigenvalues --- 0.30571 0.31020 0.32437 0.32503 0.32611 Eigenvalues --- 0.32869 0.33434 0.33702 0.34134 0.35048 Eigenvalues --- 0.35124 0.35157 0.35767 0.35804 0.35853 Eigenvalues --- 0.35898 0.40540 0.48245 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 R11 1 0.60925 0.55764 0.15324 -0.14929 -0.13014 D18 D23 D36 D9 D6 1 -0.12563 0.12423 0.11311 -0.11197 -0.11144 RFO step: Lambda0=2.009879381D-10 Lambda=-3.50441438D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02709876 RMS(Int)= 0.00056777 Iteration 2 RMS(Cart)= 0.00064856 RMS(Int)= 0.00016020 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65761 0.00107 0.00000 0.00010 0.00017 2.65778 R2 2.05657 -0.00005 0.00000 -0.00004 -0.00004 2.05653 R3 2.62132 0.00039 0.00000 0.00016 0.00020 2.62151 R4 2.05678 0.00006 0.00000 -0.00012 -0.00012 2.05666 R5 2.61880 -0.00014 0.00000 0.00297 0.00301 2.62181 R6 2.62678 0.00030 0.00000 0.00299 0.00305 2.62983 R7 2.69421 0.00035 0.00000 -0.00255 -0.00258 2.69163 R8 2.63587 0.00068 0.00000 -0.00437 -0.00439 2.63148 R9 2.68790 0.00023 0.00000 0.00360 0.00352 2.69142 R10 2.03723 0.00008 0.00000 -0.00068 -0.00068 2.03654 R11 2.62306 0.00126 0.00000 0.00646 0.00648 2.62955 R12 4.30579 -0.00021 0.00000 0.05317 0.05316 4.35895 R13 2.03479 -0.00012 0.00000 0.00056 0.00056 2.03535 R14 4.44455 0.00073 0.00000 -0.04914 -0.04916 4.39540 R15 2.07685 -0.00012 0.00000 -0.00015 -0.00015 2.07670 R16 2.07030 -0.00003 0.00000 -0.00004 -0.00004 2.07025 R17 2.94279 0.00030 0.00000 0.00086 0.00082 2.94361 R18 2.86602 0.00012 0.00000 -0.00377 -0.00380 2.86222 R19 2.07075 -0.00020 0.00000 -0.00079 -0.00079 2.06996 R20 2.07669 0.00005 0.00000 0.00013 0.00013 2.07682 R21 2.86046 0.00009 0.00000 0.00172 0.00172 2.86218 R22 2.05740 0.00013 0.00000 0.00028 0.00028 2.05769 R23 2.05821 -0.00006 0.00000 -0.00014 -0.00014 2.05807 R24 2.07476 0.00007 0.00000 0.00119 0.00119 2.07595 R25 2.07664 -0.00012 0.00000 -0.00056 -0.00056 2.07608 A1 2.08996 0.00010 0.00000 0.00083 0.00090 2.09086 A2 2.06101 -0.00005 0.00000 0.00456 0.00445 2.06546 A3 2.10283 0.00000 0.00000 -0.00374 -0.00371 2.09913 A4 2.08836 0.00011 0.00000 0.00146 0.00151 2.08987 A5 2.07579 -0.00012 0.00000 -0.00715 -0.00726 2.06853 A6 2.09431 0.00001 0.00000 0.00320 0.00321 2.09753 A7 1.86562 -0.00006 0.00000 0.00275 0.00261 1.86823 A8 1.86646 -0.00005 0.00000 0.00269 0.00234 1.86880 A9 1.98381 0.00024 0.00000 0.01165 0.01138 1.99520 A10 1.89853 -0.00022 0.00000 0.00265 0.00238 1.90092 A11 1.86959 -0.00013 0.00000 -0.01033 -0.01022 1.85936 A12 2.20395 0.00020 0.00000 0.00965 0.00946 2.21342 A13 1.57239 -0.00051 0.00000 -0.01753 -0.01738 1.55501 A14 1.87601 0.00033 0.00000 -0.00798 -0.00810 1.86792 A15 1.90570 0.00000 0.00000 -0.00289 -0.00301 1.90269 A16 1.99942 -0.00002 0.00000 -0.00241 -0.00265 1.99676 A17 1.86393 0.00029 0.00000 0.00108 0.00119 1.86512 A18 2.23228 -0.00004 0.00000 -0.01192 -0.01209 2.22019 A19 1.85336 -0.00047 0.00000 0.00549 0.00536 1.85872 A20 1.52108 0.00033 0.00000 0.02218 0.02236 1.54345 A21 1.84754 -0.00003 0.00000 -0.00224 -0.00235 1.84518 A22 1.90490 0.00009 0.00000 0.00238 0.00265 1.90755 A23 1.87159 -0.00012 0.00000 0.00762 0.00786 1.87945 A24 1.94661 0.00001 0.00000 0.00064 0.00081 1.94742 A25 1.91663 0.00011 0.00000 -0.00570 -0.00545 1.91118 A26 1.97087 -0.00006 0.00000 -0.00229 -0.00310 1.96777 A27 1.95096 -0.00012 0.00000 -0.00120 -0.00108 1.94987 A28 1.90855 0.00002 0.00000 -0.00216 -0.00188 1.90667 A29 1.96295 0.00023 0.00000 0.00445 0.00365 1.96660 A30 1.84049 0.00004 0.00000 0.00310 0.00301 1.84350 A31 1.90433 -0.00001 0.00000 0.00737 0.00763 1.91197 A32 1.89169 -0.00018 0.00000 -0.01210 -0.01187 1.87982 A33 1.73628 -0.00012 0.00000 -0.00745 -0.00720 1.72908 A34 2.08474 -0.00006 0.00000 0.01326 0.01284 2.09758 A35 2.08455 -0.00003 0.00000 -0.00260 -0.00263 2.08192 A36 1.66654 0.00022 0.00000 -0.02284 -0.02288 1.64366 A37 1.72179 0.00009 0.00000 0.00736 0.00735 1.72914 A38 2.01658 0.00000 0.00000 -0.00002 0.00012 2.01669 A39 1.71203 0.00010 0.00000 0.01256 0.01281 1.72484 A40 2.11356 -0.00010 0.00000 -0.01089 -0.01155 2.10201 A41 2.08010 -0.00009 0.00000 -0.00052 -0.00061 2.07949 A42 1.60025 0.00027 0.00000 0.02929 0.02928 1.62952 A43 1.75328 -0.00010 0.00000 -0.00899 -0.00899 1.74429 A44 2.01809 0.00009 0.00000 -0.00194 -0.00186 2.01622 A45 1.87303 0.00035 0.00000 0.00240 0.00215 1.87517 A46 1.91500 -0.00003 0.00000 0.00033 0.00043 1.91543 A47 1.91664 -0.00019 0.00000 0.00085 0.00088 1.91752 A48 1.91783 -0.00010 0.00000 -0.00133 -0.00126 1.91656 A49 1.92041 -0.00007 0.00000 -0.00234 -0.00229 1.91812 A50 1.92040 0.00004 0.00000 0.00014 0.00014 1.92054 D1 0.01458 -0.00006 0.00000 -0.00844 -0.00843 0.00616 D2 -2.89001 -0.00007 0.00000 0.00285 0.00274 -2.88727 D3 2.89947 0.00016 0.00000 -0.00197 -0.00182 2.89765 D4 -0.00513 0.00015 0.00000 0.00932 0.00935 0.00422 D5 -1.15503 -0.00019 0.00000 0.00818 0.00815 -1.14688 D6 0.62283 -0.00002 0.00000 -0.01960 -0.01984 0.60298 D7 -2.99855 -0.00021 0.00000 0.00495 0.00478 -2.99377 D8 1.72788 0.00005 0.00000 0.01541 0.01550 1.74338 D9 -2.77744 0.00023 0.00000 -0.01236 -0.01249 -2.78994 D10 -0.11563 0.00003 0.00000 0.01219 0.01213 -0.10350 D11 1.12514 0.00006 0.00000 0.00880 0.00884 1.13398 D12 -0.56645 -0.00030 0.00000 -0.03147 -0.03118 -0.59763 D13 2.98947 -0.00002 0.00000 0.00581 0.00599 2.99547 D14 -1.77863 0.00004 0.00000 0.02038 0.02030 -1.75833 D15 2.81296 -0.00032 0.00000 -0.01989 -0.01972 2.79324 D16 0.08570 -0.00005 0.00000 0.01739 0.01746 0.10316 D17 -0.08224 -0.00004 0.00000 0.00271 0.00276 -0.07948 D18 -2.71670 0.00007 0.00000 0.03349 0.03359 -2.68311 D19 1.91475 -0.00044 0.00000 0.00827 0.00816 1.92291 D20 0.15276 -0.00002 0.00000 -0.02919 -0.02921 0.12354 D21 2.23590 0.00005 0.00000 -0.02920 -0.02923 2.20667 D22 -1.93440 -0.00004 0.00000 -0.02827 -0.02823 -1.96262 D23 2.66906 0.00019 0.00000 -0.00889 -0.00877 2.66029 D24 0.11677 -0.00017 0.00000 -0.04324 -0.04328 0.07349 D25 -1.90610 -0.00038 0.00000 -0.02979 -0.02967 -1.93577 D26 -0.16574 0.00010 0.00000 0.04436 0.04443 -0.12131 D27 -2.24706 -0.00002 0.00000 0.04329 0.04336 -2.20370 D28 1.91900 0.00004 0.00000 0.04548 0.04547 1.96448 D29 -0.02161 0.00013 0.00000 0.02538 0.02540 0.00379 D30 2.52581 0.00002 0.00000 -0.00653 -0.00636 2.51945 D31 -2.02544 0.00004 0.00000 0.02267 0.02269 -2.00275 D32 -2.47979 -0.00026 0.00000 -0.01485 -0.01495 -2.49474 D33 0.06764 -0.00038 0.00000 -0.04676 -0.04671 0.02092 D34 1.79957 -0.00035 0.00000 -0.01756 -0.01766 1.78191 D35 1.99712 0.00004 0.00000 0.01040 0.01039 2.00751 D36 -1.73865 -0.00008 0.00000 -0.02151 -0.02137 -1.76002 D37 -0.00671 -0.00005 0.00000 0.00769 0.00769 0.00097 D38 3.03620 -0.00007 0.00000 -0.01634 -0.01639 3.01981 D39 0.92234 -0.00004 0.00000 -0.02271 -0.02267 0.89967 D40 -1.11830 -0.00011 0.00000 -0.01904 -0.01909 -1.13738 D41 -1.24222 -0.00001 0.00000 -0.01149 -0.01150 -1.25373 D42 2.92711 0.00002 0.00000 -0.01786 -0.01778 2.90932 D43 0.88647 -0.00005 0.00000 -0.01419 -0.01420 0.87227 D44 0.99842 0.00008 0.00000 -0.01016 -0.01005 0.98837 D45 -1.11543 0.00011 0.00000 -0.01653 -0.01633 -1.13177 D46 3.12712 0.00005 0.00000 -0.01286 -0.01275 3.11436 D47 -3.00750 -0.00008 0.00000 -0.01096 -0.01101 -3.01851 D48 -0.88268 -0.00011 0.00000 -0.01508 -0.01506 -0.89774 D49 1.14980 0.00002 0.00000 -0.01171 -0.01169 1.13811 D50 -0.97538 -0.00017 0.00000 -0.01112 -0.01131 -0.98668 D51 1.14944 -0.00020 0.00000 -0.01523 -0.01536 1.13408 D52 -3.10127 -0.00007 0.00000 -0.01187 -0.01199 -3.11325 D53 1.27183 -0.00018 0.00000 -0.01539 -0.01540 1.25643 D54 -2.88654 -0.00021 0.00000 -0.01951 -0.01945 -2.90599 D55 -0.85406 -0.00008 0.00000 -0.01614 -0.01608 -0.87014 D56 2.15233 -0.00013 0.00000 -0.09780 -0.09766 2.05466 D57 0.12097 -0.00012 0.00000 -0.09956 -0.09955 0.02142 D58 -1.98155 -0.00006 0.00000 -0.08569 -0.08566 -2.06721 D59 0.11714 -0.00015 0.00000 -0.09689 -0.09689 0.02026 D60 -1.91421 -0.00014 0.00000 -0.09865 -0.09877 -2.01299 D61 2.26646 -0.00008 0.00000 -0.08478 -0.08489 2.18157 D62 -2.05107 -0.00026 0.00000 -0.08806 -0.08794 -2.13901 D63 2.20076 -0.00025 0.00000 -0.08982 -0.08983 2.11093 D64 0.09824 -0.00019 0.00000 -0.07595 -0.07594 0.02230 D65 1.45497 0.00006 0.00000 0.06471 0.06471 1.51968 D66 -3.01067 0.00005 0.00000 0.04532 0.04519 -2.96548 D67 -1.22485 0.00026 0.00000 0.04196 0.04186 -1.18298 D68 -2.82855 0.00002 0.00000 0.06328 0.06338 -2.76517 D69 -1.01100 0.00000 0.00000 0.04389 0.04386 -0.96714 D70 0.77482 0.00022 0.00000 0.04053 0.04054 0.81536 D71 -0.64399 0.00007 0.00000 0.05803 0.05801 -0.58598 D72 1.17356 0.00005 0.00000 0.03864 0.03849 1.21205 D73 2.95938 0.00027 0.00000 0.03528 0.03516 2.99454 D74 0.48314 0.00041 0.00000 0.06829 0.06831 0.55145 D75 -1.27092 0.00014 0.00000 0.03693 0.03711 -1.23380 D76 -3.05891 0.00010 0.00000 0.03267 0.03281 -3.02610 D77 2.65833 0.00041 0.00000 0.07535 0.07525 2.73358 D78 0.90428 0.00014 0.00000 0.04399 0.04405 0.94833 D79 -0.88371 0.00010 0.00000 0.03973 0.03975 -0.84396 D80 -1.62907 0.00036 0.00000 0.07643 0.07642 -1.55265 D81 2.90006 0.00009 0.00000 0.04508 0.04522 2.94528 D82 1.11207 0.00005 0.00000 0.04081 0.04091 1.15299 Item Value Threshold Converged? Maximum Force 0.001255 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.142507 0.001800 NO RMS Displacement 0.027077 0.001200 NO Predicted change in Energy=-2.025006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109665 0.708334 -0.748724 2 6 0 2.117770 -0.698080 -0.746309 3 1 0 2.623349 1.250742 -1.540082 4 1 0 2.642868 -1.236314 -1.533111 5 8 0 -1.802512 -1.148118 -0.142367 6 8 0 -1.794644 1.148149 -0.125987 7 6 0 -0.757013 0.698043 -0.938289 8 1 0 -0.528974 1.347435 -1.767570 9 6 0 -0.760704 -0.693430 -0.945222 10 1 0 -0.520119 -1.341264 -1.771353 11 6 0 0.838844 0.775694 1.421930 12 1 0 1.577123 1.132150 2.153750 13 1 0 -0.123973 1.183472 1.748871 14 6 0 0.829407 -0.781962 1.417252 15 1 0 -0.143620 -1.182349 1.721804 16 1 0 1.547733 -1.150791 2.162761 17 6 0 1.205588 1.363123 0.074893 18 1 0 1.088038 2.441929 -0.014677 19 6 0 1.219237 -1.364259 0.074502 20 1 0 1.119924 -2.445117 -0.014883 21 6 0 -2.395271 -0.002119 0.461030 22 1 0 -3.476475 0.002261 0.266670 23 1 0 -2.207400 -0.010852 1.543429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406439 0.000000 3 H 1.088267 2.164161 0.000000 4 H 2.163613 1.088339 2.487142 0.000000 5 O 4.372553 3.991978 5.224595 4.658686 0.000000 6 O 3.978048 4.370394 4.639920 5.230408 2.296339 7 C 2.872958 3.201624 3.477712 3.956607 2.266025 8 H 2.899812 3.497479 3.162000 4.097720 3.238977 9 C 3.200402 2.885342 3.947845 3.496375 1.391647 10 H 3.487461 2.902216 4.080855 3.173683 2.082170 11 C 2.516200 2.917005 3.490508 4.004366 3.622823 12 H 2.981204 3.471654 3.840969 4.509809 4.679072 13 H 3.384210 3.845981 4.285967 4.927695 3.439562 14 C 2.924294 2.519506 4.011974 3.492809 3.081150 15 H 3.841288 3.382304 4.920971 4.285079 2.495642 16 H 3.499837 2.998763 4.542616 3.855659 4.066665 17 C 1.387246 2.398959 2.151934 3.377651 3.924564 18 H 2.141938 3.384566 2.470418 4.272307 4.610860 19 C 2.401293 1.387403 3.378853 2.151167 3.037222 20 H 3.385611 2.140751 4.271521 2.466897 3.199858 21 C 4.718336 4.723300 5.546229 5.557218 1.424347 22 H 5.721409 5.728191 6.483125 6.497664 2.071916 23 H 4.940470 4.941890 5.868202 5.872985 2.073455 6 7 8 9 10 6 O 0.000000 7 C 1.392518 0.000000 8 H 2.082410 1.077691 0.000000 9 C 2.265302 1.391496 2.212484 0.000000 10 H 3.244814 2.215600 2.688716 1.077061 0.000000 11 C 3.077341 2.850162 3.517204 3.212520 4.065138 12 H 4.070168 3.898378 4.456315 4.289732 5.091427 13 H 2.511469 2.803071 3.543482 3.344596 4.350080 14 C 3.604519 3.202455 4.064803 2.849135 3.507312 15 H 3.401681 3.314849 4.327128 2.780802 3.516980 16 H 4.657786 4.283288 5.099151 3.898412 4.448544 17 C 3.014624 2.306659 2.530538 3.022640 3.701405 18 H 3.161663 2.701557 2.623981 3.756892 4.470417 19 C 3.928850 3.030577 3.715206 2.325943 2.536349 20 H 4.628024 3.775583 4.491572 2.733257 2.644508 21 C 1.424240 2.265438 3.204843 2.264347 3.208276 22 H 2.072630 3.054752 3.825622 3.054191 3.833880 23 H 2.073789 2.960588 3.952818 2.958416 3.950277 11 12 13 14 15 11 C 0.000000 12 H 1.098944 0.000000 13 H 1.095532 1.749369 0.000000 14 C 1.557692 2.182964 2.209487 0.000000 15 H 2.211130 2.916238 2.366058 1.095375 0.000000 16 H 2.182361 2.283148 2.900808 1.099004 1.748175 17 C 1.514623 2.124390 2.145276 2.558286 3.318450 18 H 2.214108 2.580078 2.482496 3.537059 4.203302 19 C 2.557276 3.268549 3.331464 1.514600 2.145710 20 H 3.537946 4.208187 4.221938 2.213932 2.491427 21 C 3.462343 4.464502 2.867569 3.452689 2.837679 22 H 4.533741 5.511495 3.851162 4.525425 3.824740 23 H 3.148495 4.000195 2.410245 3.135718 2.379792 16 17 18 19 20 16 H 0.000000 17 C 3.285729 0.000000 18 H 4.226132 1.088881 0.000000 19 C 2.124689 2.727416 3.809492 0.000000 20 H 2.569131 3.810261 4.887150 1.089085 0.000000 21 C 4.445515 3.870294 4.281718 3.881944 4.307125 22 H 5.492481 4.879594 5.183234 4.894284 5.214961 23 H 3.972915 3.961425 4.393602 3.966270 4.407388 21 22 23 21 C 0.000000 22 H 1.098544 0.000000 23 H 1.098617 1.800233 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 2.106229 0.707576 -0.730479 2 6 0 2.113779 -0.698841 -0.728519 3 1 0 2.632488 1.250116 -1.513439 4 1 0 2.650983 -1.236950 -1.507192 5 8 0 -1.815677 -1.147663 -0.186464 6 8 0 -1.807225 1.148594 -0.169011 7 6 0 -0.757119 0.698432 -0.965088 8 1 0 -0.515833 1.348077 -1.790413 9 6 0 -0.761210 -0.693037 -0.972654 10 1 0 -0.507906 -1.340622 -1.795169 11 6 0 0.801467 0.774525 1.419958 12 1 0 1.528282 1.130406 2.163440 13 1 0 -0.166221 1.182528 1.731891 14 6 0 0.791534 -0.783126 1.414487 15 1 0 -0.186308 -1.183275 1.703540 16 1 0 1.497916 -1.152527 2.171043 17 6 0 1.189557 1.362366 0.079096 18 1 0 1.073825 2.441252 -0.011865 19 6 0 1.202210 -1.365020 0.077790 20 1 0 1.103918 -2.445804 -0.013593 21 6 0 -2.417428 -0.001690 0.408016 22 1 0 -3.495441 0.003174 0.196684 23 1 0 -2.246598 -0.010934 1.493230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9113229 1.0113369 0.9473346 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 650.3625013182 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:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 0.021273 -0.000370 0.002615 Ang= 2.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488626123 A.U. after 12 cycles NFock= 12 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 -0.000433576 0.000827613 0.000037575 2 6 -0.000713517 -0.001100792 0.000037902 3 1 0.000293835 0.000029841 0.000184167 4 1 0.000174818 -0.000066513 0.000152893 5 8 0.000051359 -0.000464801 0.000298717 6 8 -0.000618787 0.000347797 0.000026988 7 6 0.000451222 -0.002134954 0.000069730 8 1 0.000285195 0.000123161 0.000237190 9 6 0.000329234 0.002034631 -0.000024720 10 1 0.000019292 -0.000052900 -0.000140352 11 6 -0.000319889 0.000048469 0.000145996 12 1 -0.000058821 0.000059221 -0.000082100 13 1 -0.000077665 -0.000007852 -0.000049529 14 6 0.000653348 -0.000120971 0.000104417 15 1 -0.000175568 -0.000075877 -0.000099528 16 1 -0.000059544 -0.000003299 0.000029432 17 6 -0.000339857 0.000193789 -0.000677180 18 1 0.000304990 0.000141544 0.000099284 19 6 0.000209558 0.000073613 -0.000372276 20 1 -0.000154637 0.000002376 -0.000080511 21 6 0.000145249 0.000066533 0.000145744 22 1 -0.000075990 -0.000003516 0.000088765 23 1 0.000109753 0.000082889 -0.000132605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134954 RMS 0.000458113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001331998 RMS 0.000190880 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03976 0.00122 0.00401 0.00444 0.00610 Eigenvalues --- 0.01392 0.01443 0.01775 0.02029 0.02189 Eigenvalues --- 0.02630 0.02777 0.03152 0.03435 0.03691 Eigenvalues --- 0.03882 0.04114 0.04351 0.04469 0.04614 Eigenvalues --- 0.04790 0.05464 0.06762 0.06855 0.07228 Eigenvalues --- 0.07798 0.08227 0.08243 0.08543 0.08940 Eigenvalues --- 0.09991 0.10156 0.10761 0.11448 0.11556 Eigenvalues --- 0.11646 0.13135 0.15437 0.18380 0.18585 Eigenvalues --- 0.23561 0.24288 0.26510 0.26846 0.28128 Eigenvalues --- 0.30577 0.31017 0.32395 0.32498 0.32614 Eigenvalues --- 0.32869 0.33435 0.33703 0.34135 0.35048 Eigenvalues --- 0.35124 0.35157 0.35767 0.35803 0.35852 Eigenvalues --- 0.35898 0.40516 0.48249 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 R11 1 -0.60824 -0.55885 -0.15290 0.14962 0.12972 D18 D23 D9 D36 D6 1 0.12629 -0.12397 0.11274 -0.11205 0.11196 RFO step: Lambda0=3.234100973D-10 Lambda=-7.51554902D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00921501 RMS(Int)= 0.00005781 Iteration 2 RMS(Cart)= 0.00006406 RMS(Int)= 0.00001835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65778 0.00083 0.00000 0.00194 0.00198 2.65977 R2 2.05653 0.00002 0.00000 0.00010 0.00010 2.05663 R3 2.62151 -0.00025 0.00000 -0.00144 -0.00143 2.62009 R4 2.05666 0.00001 0.00000 -0.00006 -0.00006 2.05660 R5 2.62181 -0.00061 0.00000 -0.00213 -0.00211 2.61970 R6 2.62983 0.00030 0.00000 0.00289 0.00288 2.63271 R7 2.69163 0.00007 0.00000 0.00040 0.00042 2.69204 R8 2.63148 0.00051 0.00000 0.00084 0.00084 2.63232 R9 2.69142 -0.00013 0.00000 0.00045 0.00047 2.69189 R10 2.03654 -0.00005 0.00000 -0.00085 -0.00085 2.03570 R11 2.62955 -0.00133 0.00000 -0.00765 -0.00767 2.62187 R12 4.35895 -0.00035 0.00000 0.01955 0.01955 4.37850 R13 2.03535 0.00014 0.00000 0.00078 0.00078 2.03613 R14 4.39540 -0.00036 0.00000 -0.02603 -0.02602 4.36937 R15 2.07670 -0.00008 0.00000 -0.00015 -0.00015 2.07655 R16 2.07025 0.00005 0.00000 -0.00003 -0.00003 2.07023 R17 2.94361 0.00022 0.00000 0.00133 0.00129 2.94490 R18 2.86222 0.00015 0.00000 0.00066 0.00065 2.86287 R19 2.06996 0.00016 0.00000 0.00045 0.00045 2.07041 R20 2.07682 -0.00002 0.00000 -0.00034 -0.00034 2.07648 R21 2.86218 -0.00004 0.00000 0.00115 0.00113 2.86331 R22 2.05769 0.00010 0.00000 0.00031 0.00031 2.05799 R23 2.05807 0.00002 0.00000 -0.00005 -0.00005 2.05802 R24 2.07595 0.00006 0.00000 0.00031 0.00031 2.07626 R25 2.07608 -0.00011 0.00000 -0.00070 -0.00070 2.07538 A1 2.09086 0.00000 0.00000 -0.00078 -0.00078 2.09008 A2 2.06546 -0.00008 0.00000 0.00251 0.00249 2.06795 A3 2.09913 0.00008 0.00000 -0.00013 -0.00013 2.09899 A4 2.08987 0.00001 0.00000 0.00056 0.00056 2.09043 A5 2.06853 0.00001 0.00000 -0.00151 -0.00153 2.06700 A6 2.09753 0.00000 0.00000 0.00217 0.00217 2.09970 A7 1.86823 -0.00014 0.00000 -0.00107 -0.00112 1.86711 A8 1.86880 -0.00017 0.00000 -0.00164 -0.00165 1.86715 A9 1.99520 -0.00006 0.00000 0.00018 0.00015 1.99534 A10 1.90092 0.00017 0.00000 0.00229 0.00227 1.90319 A11 1.85936 -0.00024 0.00000 0.00051 0.00054 1.85990 A12 2.21342 -0.00003 0.00000 0.00560 0.00554 2.21896 A13 1.55501 -0.00012 0.00000 -0.00958 -0.00954 1.54547 A14 1.86792 0.00020 0.00000 -0.00345 -0.00346 1.86446 A15 1.90269 0.00020 0.00000 0.00075 0.00075 1.90344 A16 1.99676 -0.00001 0.00000 -0.00209 -0.00207 1.99469 A17 1.86512 -0.00040 0.00000 -0.00758 -0.00756 1.85756 A18 2.22019 -0.00009 0.00000 -0.00204 -0.00208 2.21811 A19 1.85872 0.00023 0.00000 0.00635 0.00633 1.86506 A20 1.54345 -0.00006 0.00000 0.00537 0.00537 1.54882 A21 1.84518 0.00001 0.00000 -0.00091 -0.00091 1.84427 A22 1.90755 0.00002 0.00000 0.00088 0.00091 1.90846 A23 1.87945 -0.00003 0.00000 0.00131 0.00133 1.88078 A24 1.94742 0.00005 0.00000 0.00068 0.00068 1.94810 A25 1.91118 -0.00002 0.00000 -0.00119 -0.00117 1.91002 A26 1.96777 -0.00003 0.00000 -0.00074 -0.00080 1.96697 A27 1.94987 -0.00005 0.00000 -0.00151 -0.00149 1.94838 A28 1.90667 0.00007 0.00000 0.00092 0.00094 1.90762 A29 1.96660 0.00003 0.00000 0.00119 0.00112 1.96773 A30 1.84350 0.00002 0.00000 0.00148 0.00147 1.84497 A31 1.91197 -0.00011 0.00000 -0.00172 -0.00170 1.91027 A32 1.87982 0.00005 0.00000 -0.00028 -0.00026 1.87956 A33 1.72908 0.00009 0.00000 -0.00236 -0.00237 1.72671 A34 2.09758 0.00000 0.00000 0.00150 0.00146 2.09904 A35 2.08192 -0.00003 0.00000 -0.00060 -0.00059 2.08133 A36 1.64366 -0.00035 0.00000 -0.00960 -0.00959 1.63407 A37 1.72914 0.00028 0.00000 0.00774 0.00775 1.73689 A38 2.01669 0.00003 0.00000 0.00099 0.00101 2.01770 A39 1.72484 0.00008 0.00000 0.00697 0.00697 1.73181 A40 2.10201 0.00009 0.00000 -0.00363 -0.00367 2.09834 A41 2.07949 -0.00006 0.00000 0.00191 0.00193 2.08142 A42 1.62952 -0.00029 0.00000 0.00347 0.00349 1.63301 A43 1.74429 0.00012 0.00000 -0.00535 -0.00535 1.73895 A44 2.01622 0.00001 0.00000 -0.00070 -0.00069 2.01553 A45 1.87517 -0.00007 0.00000 0.00023 0.00023 1.87541 A46 1.91543 0.00001 0.00000 0.00126 0.00127 1.91669 A47 1.91752 0.00008 0.00000 -0.00062 -0.00062 1.91690 A48 1.91656 0.00006 0.00000 -0.00041 -0.00042 1.91614 A49 1.91812 -0.00010 0.00000 -0.00062 -0.00062 1.91750 A50 1.92054 0.00001 0.00000 0.00016 0.00016 1.92069 D1 0.00616 -0.00006 0.00000 -0.00316 -0.00316 0.00299 D2 -2.88727 -0.00013 0.00000 -0.00889 -0.00890 -2.89617 D3 2.89765 -0.00002 0.00000 0.00392 0.00393 2.90158 D4 0.00422 -0.00009 0.00000 -0.00180 -0.00180 0.00241 D5 -1.14688 0.00036 0.00000 0.00903 0.00901 -1.13787 D6 0.60298 0.00001 0.00000 -0.00343 -0.00345 0.59953 D7 -2.99377 -0.00002 0.00000 0.00148 0.00146 -2.99231 D8 1.74338 0.00039 0.00000 0.01605 0.01605 1.75943 D9 -2.78994 0.00003 0.00000 0.00359 0.00359 -2.78635 D10 -0.10350 0.00001 0.00000 0.00850 0.00850 -0.09500 D11 1.13398 -0.00024 0.00000 0.00202 0.00203 1.13601 D12 -0.59763 0.00003 0.00000 -0.00551 -0.00548 -0.60312 D13 2.99547 -0.00007 0.00000 0.00066 0.00069 2.99615 D14 -1.75833 -0.00031 0.00000 -0.00349 -0.00350 -1.76183 D15 2.79324 -0.00005 0.00000 -0.01102 -0.01101 2.78223 D16 0.10316 -0.00014 0.00000 -0.00485 -0.00484 0.09831 D17 -0.07948 0.00007 0.00000 0.01121 0.01121 -0.06828 D18 -2.68311 -0.00005 0.00000 0.01680 0.01681 -2.66630 D19 1.92291 0.00022 0.00000 0.01505 0.01503 1.93794 D20 0.12354 0.00004 0.00000 -0.00696 -0.00695 0.11659 D21 2.20667 0.00007 0.00000 -0.00661 -0.00660 2.20006 D22 -1.96262 0.00015 0.00000 -0.00600 -0.00600 -1.96862 D23 2.66029 0.00027 0.00000 0.02017 0.02014 2.68042 D24 0.07349 0.00019 0.00000 0.00682 0.00682 0.08031 D25 -1.93577 0.00000 0.00000 0.00945 0.00946 -1.92631 D26 -0.12131 -0.00013 0.00000 0.00016 0.00017 -0.12114 D27 -2.20370 -0.00013 0.00000 -0.00126 -0.00125 -2.20496 D28 1.96448 -0.00012 0.00000 -0.00080 -0.00079 1.96369 D29 0.00379 -0.00016 0.00000 -0.01138 -0.01138 -0.00759 D30 2.51945 0.00002 0.00000 -0.01771 -0.01770 2.50175 D31 -2.00275 0.00010 0.00000 -0.00620 -0.00622 -2.00896 D32 -2.49474 -0.00026 0.00000 -0.02444 -0.02447 -2.51920 D33 0.02092 -0.00008 0.00000 -0.03077 -0.03079 -0.00987 D34 1.78191 -0.00001 0.00000 -0.01926 -0.01931 1.76261 D35 2.00751 -0.00025 0.00000 -0.01143 -0.01143 1.99609 D36 -1.76002 -0.00006 0.00000 -0.01777 -0.01775 -1.77776 D37 0.00097 0.00001 0.00000 -0.00626 -0.00626 -0.00529 D38 3.01981 0.00004 0.00000 0.00295 0.00293 3.02274 D39 0.89967 0.00010 0.00000 0.00406 0.00403 0.90370 D40 -1.13738 0.00011 0.00000 0.00386 0.00385 -1.13353 D41 -1.25373 -0.00010 0.00000 0.00013 0.00011 -1.25362 D42 2.90932 -0.00003 0.00000 0.00124 0.00121 2.91053 D43 0.87227 -0.00003 0.00000 0.00104 0.00103 0.87330 D44 0.98837 -0.00014 0.00000 0.00172 0.00172 0.99009 D45 -1.13177 -0.00007 0.00000 0.00284 0.00282 -1.12895 D46 3.11436 -0.00007 0.00000 0.00264 0.00265 3.11701 D47 -3.01851 -0.00012 0.00000 0.00577 0.00579 -3.01271 D48 -0.89774 -0.00007 0.00000 0.00395 0.00398 -0.89376 D49 1.13811 -0.00011 0.00000 0.00320 0.00322 1.14133 D50 -0.98668 0.00003 0.00000 0.00607 0.00606 -0.98062 D51 1.13408 0.00007 0.00000 0.00425 0.00424 1.13833 D52 -3.11325 0.00004 0.00000 0.00350 0.00349 -3.10976 D53 1.25643 -0.00004 0.00000 0.00709 0.00711 1.26353 D54 -2.90599 0.00000 0.00000 0.00527 0.00529 -2.90070 D55 -0.87014 -0.00003 0.00000 0.00452 0.00454 -0.86561 D56 2.05466 0.00010 0.00000 -0.02189 -0.02188 2.03278 D57 0.02142 0.00006 0.00000 -0.02339 -0.02339 -0.00197 D58 -2.06721 -0.00006 0.00000 -0.02442 -0.02442 -2.09163 D59 0.02026 0.00005 0.00000 -0.02172 -0.02172 -0.00146 D60 -2.01299 0.00002 0.00000 -0.02322 -0.02323 -2.03622 D61 2.18157 -0.00011 0.00000 -0.02425 -0.02426 2.15731 D62 -2.13901 0.00006 0.00000 -0.02011 -0.02010 -2.15912 D63 2.11093 0.00003 0.00000 -0.02161 -0.02161 2.08932 D64 0.02230 -0.00010 0.00000 -0.02264 -0.02265 -0.00035 D65 1.51968 0.00008 0.00000 0.01892 0.01892 1.53860 D66 -2.96548 -0.00002 0.00000 0.01057 0.01055 -2.95493 D67 -1.18298 0.00012 0.00000 0.01459 0.01458 -1.16840 D68 -2.76517 0.00006 0.00000 0.01794 0.01795 -2.74722 D69 -0.96714 -0.00004 0.00000 0.00959 0.00958 -0.95756 D70 0.81536 0.00010 0.00000 0.01361 0.01361 0.82897 D71 -0.58598 0.00009 0.00000 0.01739 0.01738 -0.56860 D72 1.21205 -0.00001 0.00000 0.00904 0.00901 1.22106 D73 2.99454 0.00013 0.00000 0.01306 0.01304 3.00759 D74 0.55145 0.00010 0.00000 0.01897 0.01897 0.57042 D75 -1.23380 0.00016 0.00000 0.00933 0.00935 -1.22445 D76 -3.02610 0.00017 0.00000 0.01369 0.01371 -3.01239 D77 2.73358 -0.00003 0.00000 0.01656 0.01655 2.75013 D78 0.94833 0.00003 0.00000 0.00693 0.00693 0.95527 D79 -0.84396 0.00004 0.00000 0.01129 0.01129 -0.83267 D80 -1.55265 -0.00004 0.00000 0.01728 0.01727 -1.53538 D81 2.94528 0.00002 0.00000 0.00764 0.00766 2.95294 D82 1.15299 0.00003 0.00000 0.01200 0.01201 1.16500 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.042130 0.001800 NO RMS Displacement 0.009210 0.001200 NO Predicted change in Energy=-3.814031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.112937 0.708608 -0.745257 2 6 0 2.115348 -0.698871 -0.749770 3 1 0 2.637582 1.252113 -1.528704 4 1 0 2.644080 -1.235862 -1.534939 5 8 0 -1.791987 -1.149145 -0.124708 6 8 0 -1.799332 1.147739 -0.134382 7 6 0 -0.759286 0.693154 -0.941851 8 1 0 -0.522045 1.343008 -1.767600 9 6 0 -0.758532 -0.694279 -0.940789 10 1 0 -0.528541 -1.344550 -1.768557 11 6 0 0.830137 0.775389 1.419186 12 1 0 1.554829 1.137276 2.161723 13 1 0 -0.139887 1.176740 1.732438 14 6 0 0.831793 -0.782973 1.413064 15 1 0 -0.136893 -1.189155 1.724557 16 1 0 1.558902 -1.148255 2.151507 17 6 0 1.210169 1.365684 0.076705 18 1 0 1.098735 2.445439 -0.011196 19 6 0 1.212540 -1.363040 0.066074 20 1 0 1.106815 -2.443057 -0.025755 21 6 0 -2.392111 -0.000054 0.465915 22 1 0 -3.473736 -0.003961 0.272967 23 1 0 -2.202676 0.004732 1.547689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407488 0.000000 3 H 1.088320 2.164672 0.000000 4 H 2.164873 1.088305 2.487992 0.000000 5 O 4.368610 3.982551 5.230518 4.655637 0.000000 6 O 3.983949 4.371886 4.652014 5.233261 2.296916 7 C 2.878984 3.199711 3.492211 3.956736 2.264566 8 H 2.896683 3.487274 3.169948 4.090116 3.243867 9 C 3.201821 2.880225 3.958242 3.496297 1.393169 10 H 3.498572 2.906025 4.101771 3.183067 2.082479 11 C 2.516912 2.920544 3.490584 4.007789 3.600413 12 H 2.990948 3.487464 3.847700 4.525877 4.653672 13 H 3.381321 3.842572 4.284281 4.924112 3.404140 14 C 2.919674 2.516434 4.007050 3.490017 3.063176 15 H 3.842293 3.381607 4.923536 4.284893 2.482079 16 H 3.485130 2.988141 4.524298 3.843848 4.050878 17 C 1.386491 2.400999 2.151218 3.379577 3.921463 18 H 2.141036 3.386101 2.468787 4.273391 4.614130 19 C 2.400145 1.386284 3.378326 2.151446 3.018167 20 H 3.385699 2.140917 4.272749 2.469441 3.176011 21 C 4.718537 4.720532 5.553758 5.558224 1.424569 22 H 5.723237 5.724225 6.493993 6.497213 2.073132 23 H 4.937363 4.941529 5.869263 5.876454 2.072923 6 7 8 9 10 6 O 0.000000 7 C 1.392964 0.000000 8 H 2.082545 1.077244 0.000000 9 C 2.264197 1.387434 2.211353 0.000000 10 H 3.239899 2.211092 2.687566 1.077473 0.000000 11 C 3.076740 2.847372 3.508018 3.202074 4.062248 12 H 4.064801 3.896735 4.449192 4.281567 5.093820 13 H 2.497923 2.787352 3.524763 3.321081 4.331851 14 C 3.611794 3.202516 4.058238 2.842117 3.505509 15 H 3.417664 3.322679 4.330745 2.781260 3.518435 16 H 4.666327 4.281781 5.088824 3.890873 4.445544 17 C 3.024757 2.317004 2.530324 3.025645 3.711263 18 H 3.177734 2.718246 2.631965 3.764495 4.483344 19 C 3.926267 3.021911 3.700519 2.312172 2.529343 20 H 4.620747 3.762630 4.474538 2.715701 2.630298 21 C 1.424489 2.264610 3.207733 2.264806 3.205219 22 H 2.072673 3.054504 3.832848 3.053208 3.826118 23 H 2.073286 2.958904 3.950525 2.960861 3.952314 11 12 13 14 15 11 C 0.000000 12 H 1.098864 0.000000 13 H 1.095517 1.748687 0.000000 14 C 1.558376 2.184177 2.210574 0.000000 15 H 2.210845 2.909522 2.365910 1.095611 0.000000 16 H 2.183529 2.285557 2.909829 1.098825 1.749195 17 C 1.514968 2.125621 2.144716 2.558467 3.325236 18 H 2.215221 2.576992 2.486773 3.538704 4.213062 19 C 2.559302 3.280319 3.325104 1.515200 2.145174 20 H 3.538757 4.219545 4.212890 2.213982 2.486498 21 C 3.448611 4.443829 2.839267 3.450161 2.843263 22 H 4.521563 5.491474 3.826050 4.521533 3.827051 23 H 3.131834 3.972221 2.379671 3.137930 2.392511 16 17 18 19 20 16 H 0.000000 17 C 3.278156 0.000000 18 H 4.219440 1.089043 0.000000 19 C 2.124884 2.728746 3.810963 0.000000 20 H 2.573201 3.811521 4.888525 1.089058 0.000000 21 C 4.446357 3.872098 4.288831 3.874418 4.295635 22 H 5.492337 4.883996 5.194978 4.883758 5.198064 23 H 3.980383 3.957714 4.391638 3.966067 4.406827 21 22 23 21 C 0.000000 22 H 1.098707 0.000000 23 H 1.098246 1.800163 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 2.111328 0.710587 -0.718687 2 6 0 2.113473 -0.696867 -0.728168 3 1 0 2.650693 1.256710 -1.490228 4 1 0 2.656688 -1.231230 -1.505202 5 8 0 -1.804997 -1.148129 -0.178016 6 8 0 -1.811588 1.148776 -0.179645 7 6 0 -0.756711 0.696739 -0.969104 8 1 0 -0.503881 1.349450 -1.787944 9 6 0 -0.756322 -0.690690 -0.972970 10 1 0 -0.511027 -1.338085 -1.798596 11 6 0 0.788224 0.770075 1.421570 12 1 0 1.498968 1.129089 2.178837 13 1 0 -0.187399 1.170615 1.718025 14 6 0 0.789606 -0.788257 1.409930 15 1 0 -0.184847 -1.195239 1.701773 16 1 0 1.502663 -1.156392 2.160558 17 6 0 1.193485 1.365020 0.088555 18 1 0 1.083985 2.445117 0.002429 19 6 0 1.195376 -1.363650 0.068250 20 1 0 1.091120 -2.443300 -0.029389 21 6 0 -2.415794 -0.000957 0.405351 22 1 0 -3.493616 -0.003836 0.192163 23 1 0 -2.246656 -0.000078 1.490494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9134719 1.0133541 0.9484221 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 650.6733696316 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001047 0.001152 -0.000239 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488648941 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 0.000016841 0.000322121 -0.000052644 2 6 0.000119341 -0.000067168 -0.000338926 3 1 0.000063712 0.000016260 0.000036545 4 1 -0.000038040 0.000004383 -0.000021858 5 8 -0.000264224 0.000126182 -0.000393009 6 8 0.000080533 0.000100236 0.000152287 7 6 -0.000427401 0.001082772 -0.000089597 8 1 0.000017376 0.000009228 -0.000057620 9 6 0.000081473 -0.001366945 0.000044322 10 1 0.000252036 -0.000009319 0.000089663 11 6 -0.000214824 -0.000065276 -0.000119325 12 1 0.000053070 -0.000037175 -0.000052066 13 1 -0.000029209 0.000009095 0.000056332 14 6 -0.000059449 0.000043895 0.000084791 15 1 0.000064106 0.000067086 0.000022242 16 1 0.000013089 -0.000010587 -0.000019590 17 6 0.000023502 -0.000081041 -0.000094230 18 1 0.000121878 0.000023247 0.000098241 19 6 -0.000079303 -0.000154158 0.000533802 20 1 0.000049614 -0.000029642 -0.000050302 21 6 0.000078443 0.000005728 0.000043794 22 1 0.000024098 0.000031944 0.000044631 23 1 0.000053341 -0.000020866 0.000082517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366945 RMS 0.000250372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991040 RMS 0.000109428 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03976 -0.00031 0.00412 0.00560 0.00609 Eigenvalues --- 0.01381 0.01444 0.01769 0.02036 0.02221 Eigenvalues --- 0.02630 0.02793 0.03150 0.03439 0.03689 Eigenvalues --- 0.03881 0.04114 0.04351 0.04468 0.04623 Eigenvalues --- 0.04787 0.05462 0.06771 0.06852 0.07228 Eigenvalues --- 0.07806 0.08227 0.08252 0.08543 0.08939 Eigenvalues --- 0.09992 0.10157 0.10760 0.11449 0.11563 Eigenvalues --- 0.11658 0.13141 0.15439 0.18476 0.18586 Eigenvalues --- 0.23570 0.24289 0.26512 0.26841 0.28127 Eigenvalues --- 0.30585 0.31062 0.32390 0.32498 0.32629 Eigenvalues --- 0.32870 0.33438 0.33704 0.34135 0.35058 Eigenvalues --- 0.35124 0.35158 0.35767 0.35803 0.35852 Eigenvalues --- 0.35900 0.40512 0.48264 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 R11 1 -0.60663 -0.56045 -0.15359 0.14903 0.12984 D18 D23 D9 D36 D6 1 0.12754 -0.12271 0.11298 -0.11295 0.11190 RFO step: Lambda0=3.034178600D-08 Lambda=-3.32516014D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05020268 RMS(Int)= 0.00181984 Iteration 2 RMS(Cart)= 0.00220854 RMS(Int)= 0.00063417 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00063416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65977 0.00028 0.00000 0.00027 0.00069 2.66046 R2 2.05663 0.00001 0.00000 0.00057 0.00057 2.05720 R3 2.62009 0.00003 0.00000 -0.00757 -0.00735 2.61274 R4 2.05660 0.00000 0.00000 -0.00068 -0.00068 2.05592 R5 2.61970 0.00037 0.00000 0.01268 0.01286 2.63256 R6 2.63271 -0.00009 0.00000 0.01042 0.01046 2.64317 R7 2.69204 0.00015 0.00000 -0.00739 -0.00766 2.68438 R8 2.63232 -0.00003 0.00000 -0.01457 -0.01442 2.61790 R9 2.69189 0.00008 0.00000 0.00770 0.00751 2.69941 R10 2.03570 0.00005 0.00000 -0.00205 -0.00205 2.03364 R11 2.62187 0.00099 0.00000 0.01977 0.01975 2.64162 R12 4.37850 0.00005 0.00000 0.16591 0.16584 4.54434 R13 2.03613 -0.00001 0.00000 0.00173 0.00173 2.03786 R14 4.36937 0.00002 0.00000 -0.16628 -0.16639 4.20298 R15 2.07655 -0.00001 0.00000 0.00083 0.00083 2.07739 R16 2.07023 0.00005 0.00000 0.00069 0.00069 2.07092 R17 2.94490 -0.00002 0.00000 -0.00046 -0.00059 2.94432 R18 2.86287 0.00004 0.00000 -0.00584 -0.00598 2.85690 R19 2.07041 -0.00007 0.00000 -0.00118 -0.00118 2.06923 R20 2.07648 0.00000 0.00000 -0.00055 -0.00055 2.07593 R21 2.86331 0.00004 0.00000 0.00319 0.00324 2.86655 R22 2.05799 0.00000 0.00000 -0.00014 -0.00014 2.05786 R23 2.05802 0.00003 0.00000 0.00060 0.00060 2.05862 R24 2.07626 -0.00003 0.00000 -0.00070 -0.00070 2.07556 R25 2.07538 0.00009 0.00000 -0.00027 -0.00027 2.07511 A1 2.09008 0.00004 0.00000 -0.00015 -0.00002 2.09006 A2 2.06795 -0.00004 0.00000 0.00785 0.00764 2.07559 A3 2.09899 0.00001 0.00000 -0.00502 -0.00496 2.09403 A4 2.09043 0.00002 0.00000 0.00204 0.00216 2.09259 A5 2.06700 -0.00001 0.00000 -0.01014 -0.01039 2.05662 A6 2.09970 0.00001 0.00000 0.00442 0.00445 2.10414 A7 1.86711 0.00005 0.00000 0.00310 0.00274 1.86985 A8 1.86715 -0.00005 0.00000 -0.00052 -0.00056 1.86659 A9 1.99534 0.00004 0.00000 0.01740 0.01641 2.01176 A10 1.90319 -0.00001 0.00000 0.00795 0.00707 1.91025 A11 1.85990 0.00002 0.00000 -0.00611 -0.00585 1.85405 A12 2.21896 0.00004 0.00000 0.01897 0.01782 2.23678 A13 1.54547 -0.00001 0.00000 -0.02679 -0.02600 1.51947 A14 1.86446 -0.00012 0.00000 -0.03712 -0.03767 1.82679 A15 1.90344 -0.00018 0.00000 -0.01405 -0.01491 1.88853 A16 1.99469 0.00009 0.00000 -0.00894 -0.01011 1.98458 A17 1.85756 0.00014 0.00000 0.01219 0.01262 1.87018 A18 2.21811 0.00006 0.00000 -0.02054 -0.02141 2.19670 A19 1.86506 -0.00004 0.00000 0.03183 0.03125 1.89630 A20 1.54882 -0.00002 0.00000 0.02637 0.02712 1.57593 A21 1.84427 0.00004 0.00000 -0.00494 -0.00541 1.83886 A22 1.90846 -0.00009 0.00000 -0.00022 0.00072 1.90918 A23 1.88078 -0.00009 0.00000 0.01078 0.01181 1.89259 A24 1.94810 -0.00002 0.00000 0.00381 0.00472 1.95283 A25 1.91002 0.00000 0.00000 -0.00791 -0.00689 1.90312 A26 1.96697 0.00014 0.00000 -0.00140 -0.00464 1.96233 A27 1.94838 -0.00001 0.00000 -0.00341 -0.00248 1.94590 A28 1.90762 0.00000 0.00000 0.00115 0.00195 1.90957 A29 1.96773 -0.00001 0.00000 0.00097 -0.00212 1.96560 A30 1.84497 0.00000 0.00000 0.00421 0.00379 1.84875 A31 1.91027 0.00005 0.00000 0.01064 0.01172 1.92199 A32 1.87956 -0.00002 0.00000 -0.01385 -0.01299 1.86657 A33 1.72671 0.00006 0.00000 -0.02290 -0.02167 1.70503 A34 2.09904 0.00000 0.00000 0.02485 0.02248 2.12151 A35 2.08133 -0.00002 0.00000 0.00016 0.00012 2.08146 A36 1.63407 0.00000 0.00000 -0.05642 -0.05655 1.57752 A37 1.73689 0.00000 0.00000 0.03007 0.02984 1.76673 A38 2.01770 -0.00001 0.00000 -0.00334 -0.00244 2.01525 A39 1.73181 -0.00006 0.00000 0.01930 0.02020 1.75201 A40 2.09834 -0.00003 0.00000 -0.02207 -0.02458 2.07376 A41 2.08142 0.00000 0.00000 -0.00725 -0.00745 2.07398 A42 1.63301 0.00007 0.00000 0.06607 0.06616 1.69917 A43 1.73895 -0.00003 0.00000 -0.02333 -0.02355 1.71540 A44 2.01553 0.00005 0.00000 0.00201 0.00238 2.01791 A45 1.87541 0.00018 0.00000 0.00141 0.00093 1.87634 A46 1.91669 0.00001 0.00000 0.00169 0.00189 1.91858 A47 1.91690 -0.00009 0.00000 0.00534 0.00537 1.92226 A48 1.91614 -0.00010 0.00000 -0.00358 -0.00351 1.91263 A49 1.91750 0.00000 0.00000 -0.00651 -0.00635 1.91116 A50 1.92069 0.00000 0.00000 0.00163 0.00160 1.92229 D1 0.00299 -0.00005 0.00000 -0.02435 -0.02435 -0.02136 D2 -2.89617 -0.00012 0.00000 -0.00812 -0.00835 -2.90452 D3 2.90158 0.00002 0.00000 -0.01281 -0.01253 2.88905 D4 0.00241 -0.00005 0.00000 0.00342 0.00348 0.00589 D5 -1.13787 -0.00008 0.00000 0.03319 0.03331 -1.10457 D6 0.59953 -0.00005 0.00000 -0.04149 -0.04228 0.55725 D7 -2.99231 -0.00011 0.00000 0.01171 0.01138 -2.98093 D8 1.75943 -0.00001 0.00000 0.04551 0.04587 1.80531 D9 -2.78635 0.00002 0.00000 -0.02917 -0.02971 -2.81606 D10 -0.09500 -0.00004 0.00000 0.02403 0.02395 -0.07105 D11 1.13601 0.00013 0.00000 0.04325 0.04324 1.17924 D12 -0.60312 0.00010 0.00000 -0.04129 -0.04045 -0.64356 D13 2.99615 0.00006 0.00000 0.02516 0.02529 3.02144 D14 -1.76183 0.00005 0.00000 0.05993 0.05970 -1.70213 D15 2.78223 0.00002 0.00000 -0.02461 -0.02398 2.75825 D16 0.09831 -0.00002 0.00000 0.04184 0.04175 0.14006 D17 -0.06828 -0.00016 0.00000 -0.06615 -0.06571 -0.13399 D18 -2.66630 -0.00014 0.00000 0.00356 0.00366 -2.66265 D19 1.93794 -0.00022 0.00000 -0.02960 -0.03009 1.90785 D20 0.11659 0.00011 0.00000 0.03933 0.03943 0.15603 D21 2.20006 0.00010 0.00000 0.03681 0.03682 2.23689 D22 -1.96862 0.00005 0.00000 0.04332 0.04349 -1.92513 D23 2.68042 0.00000 0.00000 0.02735 0.02737 2.70780 D24 0.08031 -0.00012 0.00000 -0.04297 -0.04328 0.03703 D25 -1.92631 0.00001 0.00000 -0.00041 0.00008 -1.92623 D26 -0.12114 0.00001 0.00000 0.00176 0.00196 -0.11918 D27 -2.20496 -0.00005 0.00000 0.00092 0.00112 -2.20384 D28 1.96369 0.00001 0.00000 0.00535 0.00538 1.96907 D29 -0.00759 0.00018 0.00000 0.06853 0.06839 0.06080 D30 2.50175 0.00015 0.00000 -0.00756 -0.00685 2.49490 D31 -2.00896 0.00012 0.00000 0.04469 0.04484 -1.96412 D32 -2.51920 0.00004 0.00000 -0.01197 -0.01273 -2.53193 D33 -0.00987 0.00001 0.00000 -0.08807 -0.08796 -0.09783 D34 1.76261 -0.00002 0.00000 -0.03581 -0.03628 1.72633 D35 1.99609 0.00013 0.00000 0.04601 0.04572 2.04181 D36 -1.77776 0.00010 0.00000 -0.03008 -0.02951 -1.80728 D37 -0.00529 0.00007 0.00000 0.02217 0.02217 0.01688 D38 3.02274 -0.00001 0.00000 -0.03616 -0.03581 2.98692 D39 0.90370 -0.00002 0.00000 -0.04519 -0.04496 0.85874 D40 -1.13353 -0.00002 0.00000 -0.03405 -0.03379 -1.16732 D41 -1.25362 0.00003 0.00000 -0.02706 -0.02718 -1.28080 D42 2.91053 0.00002 0.00000 -0.03609 -0.03632 2.87420 D43 0.87330 0.00002 0.00000 -0.02495 -0.02516 0.84814 D44 0.99009 0.00005 0.00000 -0.02441 -0.02362 0.96647 D45 -1.12895 0.00004 0.00000 -0.03345 -0.03277 -1.16172 D46 3.11701 0.00004 0.00000 -0.02231 -0.02160 3.09541 D47 -3.01271 0.00009 0.00000 -0.03572 -0.03616 -3.04887 D48 -0.89376 0.00006 0.00000 -0.03999 -0.04009 -0.93385 D49 1.14133 0.00012 0.00000 -0.02693 -0.02712 1.11421 D50 -0.98062 -0.00007 0.00000 -0.03069 -0.03153 -1.01215 D51 1.13833 -0.00010 0.00000 -0.03496 -0.03545 1.10288 D52 -3.10976 -0.00004 0.00000 -0.02190 -0.02249 -3.13225 D53 1.26353 -0.00002 0.00000 -0.03603 -0.03610 1.22744 D54 -2.90070 -0.00005 0.00000 -0.04030 -0.04002 -2.94072 D55 -0.86561 0.00001 0.00000 -0.02725 -0.02706 -0.89266 D56 2.03278 0.00000 0.00000 -0.18008 -0.17957 1.85321 D57 -0.00197 0.00001 0.00000 -0.18395 -0.18395 -0.18592 D58 -2.09163 0.00004 0.00000 -0.16790 -0.16758 -2.25922 D59 -0.00146 0.00002 0.00000 -0.17613 -0.17616 -0.17763 D60 -2.03622 0.00003 0.00000 -0.18000 -0.18054 -2.21676 D61 2.15731 0.00006 0.00000 -0.16395 -0.16418 1.99313 D62 -2.15912 -0.00008 0.00000 -0.16754 -0.16718 -2.32630 D63 2.08932 -0.00007 0.00000 -0.17141 -0.17156 1.91776 D64 -0.00035 -0.00004 0.00000 -0.15536 -0.15519 -0.15554 D65 1.53860 -0.00005 0.00000 0.13014 0.13010 1.66870 D66 -2.95493 0.00002 0.00000 0.07357 0.07314 -2.88179 D67 -1.16840 0.00002 0.00000 0.07827 0.07803 -1.09038 D68 -2.74722 -0.00005 0.00000 0.12602 0.12644 -2.62078 D69 -0.95756 0.00002 0.00000 0.06945 0.06947 -0.88809 D70 0.82897 0.00001 0.00000 0.07415 0.07436 0.90333 D71 -0.56860 0.00003 0.00000 0.12399 0.12409 -0.44451 D72 1.22106 0.00010 0.00000 0.06742 0.06712 1.28818 D73 3.00759 0.00010 0.00000 0.07212 0.07201 3.07960 D74 0.57042 -0.00005 0.00000 0.12459 0.12429 0.69470 D75 -1.22445 -0.00001 0.00000 0.06585 0.06621 -1.15824 D76 -3.01239 -0.00002 0.00000 0.05850 0.05843 -2.95396 D77 2.75013 -0.00004 0.00000 0.12890 0.12842 2.87855 D78 0.95527 0.00000 0.00000 0.07017 0.07034 1.02560 D79 -0.83267 -0.00001 0.00000 0.06282 0.06256 -0.77011 D80 -1.53538 -0.00003 0.00000 0.13192 0.13183 -1.40355 D81 2.95294 0.00001 0.00000 0.07318 0.07375 3.02669 D82 1.16500 0.00000 0.00000 0.06583 0.06598 1.23098 Item Value Threshold Converged? Maximum Force 0.000991 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.198644 0.001800 NO RMS Displacement 0.050143 0.001200 NO Predicted change in Energy=-1.628007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.139020 0.692435 -0.731072 2 6 0 2.085103 -0.714091 -0.759981 3 1 0 2.693483 1.227716 -1.499933 4 1 0 2.580276 -1.259401 -1.560649 5 8 0 -1.797974 -1.166405 -0.154266 6 8 0 -1.804031 1.131009 -0.122424 7 6 0 -0.782646 0.695507 -0.950829 8 1 0 -0.528310 1.362615 -1.756058 9 6 0 -0.738313 -0.701632 -0.940063 10 1 0 -0.515847 -1.333174 -1.785394 11 6 0 0.805288 0.793858 1.412670 12 1 0 1.449711 1.183068 2.213736 13 1 0 -0.198030 1.173226 1.637154 14 6 0 0.852821 -0.763459 1.421299 15 1 0 -0.072002 -1.190821 1.822624 16 1 0 1.655958 -1.100484 2.090750 17 6 0 1.270780 1.377970 0.098255 18 1 0 1.200698 2.461600 0.016452 19 6 0 1.145412 -1.345849 0.051541 20 1 0 1.011015 -2.422952 -0.040819 21 6 0 -2.388429 -0.032540 0.465066 22 1 0 -3.472155 -0.030397 0.286517 23 1 0 -2.182988 -0.041122 1.543744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407856 0.000000 3 H 1.088623 2.165240 0.000000 4 H 2.166233 1.087947 2.490432 0.000000 5 O 4.391800 3.955978 5.264581 4.599525 0.000000 6 O 4.013783 4.351578 4.704733 5.196605 2.297642 7 C 2.929920 3.201151 3.559245 3.937358 2.265418 8 H 2.935028 3.483505 3.234772 4.071420 3.251727 9 C 3.204083 2.829180 3.976564 3.421880 1.398703 10 H 3.501857 2.863507 4.115755 3.105146 2.081404 11 C 2.526808 2.938069 3.498109 4.025802 3.615922 12 H 3.063945 3.584122 3.916669 4.635711 4.655633 13 H 3.361764 3.810632 4.266747 4.884936 3.353040 14 C 2.899420 2.505781 3.985775 3.481677 3.109901 15 H 3.867380 3.398561 4.953443 4.299513 2.624437 16 H 3.377956 2.908631 4.403405 3.769925 4.119963 17 C 1.382600 2.403416 2.144963 3.379714 3.994353 18 H 2.137565 3.386744 2.459735 4.270402 4.709947 19 C 2.398821 1.393092 3.380359 2.159969 2.956025 20 H 3.384446 2.142677 4.276340 2.475139 3.079318 21 C 4.738579 4.688042 5.592432 5.504248 1.420514 22 H 5.748326 5.696113 6.541356 6.446270 2.070672 23 H 4.938891 4.896594 5.886755 5.814649 2.073098 6 7 8 9 10 6 O 0.000000 7 C 1.385332 0.000000 8 H 2.085633 1.076157 0.000000 9 C 2.272194 1.397884 2.229589 0.000000 10 H 3.239921 2.209803 2.695978 1.078388 0.000000 11 C 3.046101 2.849094 3.484654 3.186621 4.061684 12 H 4.005895 3.903281 4.438927 4.276213 5.117415 13 H 2.382674 2.695857 3.414505 3.232499 4.254043 14 C 3.609841 3.229601 4.064888 2.848080 3.532805 15 H 3.489130 3.428598 4.419866 2.883698 3.638002 16 H 4.674316 4.292269 5.063183 3.882969 4.449200 17 C 3.092596 2.404764 2.583687 3.072345 3.753728 18 H 3.289097 2.826370 2.709065 3.831544 4.538005 19 C 3.855426 2.981491 3.661222 2.224121 2.476747 20 H 4.534510 3.710812 4.431939 2.613758 2.561731 21 C 1.428465 2.261272 3.215571 2.268250 3.203559 22 H 2.073339 3.048184 3.844323 3.070659 3.837942 23 H 2.072104 2.954061 3.949320 2.948331 3.941055 11 12 13 14 15 11 C 0.000000 12 H 1.099305 0.000000 13 H 1.095884 1.745737 0.000000 14 C 1.558066 2.184766 2.213962 0.000000 15 H 2.208313 2.846740 2.374657 1.094987 0.000000 16 H 2.184482 2.296143 2.968632 1.098535 1.750970 17 C 1.511805 2.131962 2.137179 2.551637 3.372713 18 H 2.210688 2.554351 2.498605 3.534914 4.268747 19 C 2.558653 3.341124 3.265692 1.516913 2.154730 20 H 3.535932 4.275377 4.148479 2.217370 2.482638 21 C 3.432305 4.389404 2.761432 3.457503 2.924109 22 H 4.499349 5.423231 3.740698 4.531062 3.907333 23 H 3.105506 3.891534 2.328824 3.122963 2.419885 16 17 18 19 20 16 H 0.000000 17 C 3.203300 0.000000 18 H 4.147098 1.088971 0.000000 19 C 2.116420 2.727103 3.808013 0.000000 20 H 2.590069 3.812325 4.888569 1.089377 0.000000 21 C 4.487808 3.938768 4.393612 3.792601 4.186432 22 H 5.540567 4.951199 5.302692 4.807032 5.092178 23 H 4.019822 4.003969 4.477228 3.873916 4.287844 21 22 23 21 C 0.000000 22 H 1.098338 0.000000 23 H 1.098100 1.800746 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 2.148978 0.587222 -0.769412 2 6 0 2.068904 -0.814912 -0.671099 3 1 0 2.725095 1.040309 -1.574336 4 1 0 2.565788 -1.439606 -1.410350 5 8 0 -1.830796 -1.142184 -0.092312 6 8 0 -1.793868 1.148295 -0.269795 7 6 0 -0.768427 0.621216 -1.037782 8 1 0 -0.489302 1.207477 -1.895979 9 6 0 -0.750706 -0.769666 -0.899162 10 1 0 -0.527401 -1.479536 -1.679636 11 6 0 0.784964 0.907215 1.333402 12 1 0 1.424381 1.356630 2.106476 13 1 0 -0.214295 1.322949 1.505474 14 6 0 0.802886 -0.643401 1.484526 15 1 0 -0.135852 -1.016128 1.907424 16 1 0 1.589232 -0.931864 2.195322 17 6 0 1.281355 1.360664 -0.020679 18 1 0 1.233040 2.433357 -0.201934 19 6 0 1.105199 -1.353439 0.178587 20 1 0 0.951867 -2.431964 0.182383 21 6 0 -2.409041 0.053624 0.411211 22 1 0 -3.489692 0.058372 0.214955 23 1 0 -2.220223 0.139978 1.489504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9118396 1.0129396 0.9480790 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 650.5300229828 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998865 0.046716 -0.000774 0.009218 Ang= 5.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488132615 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0094 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 0.000896718 -0.002333781 -0.001745601 2 6 -0.001116117 0.000182863 0.001103284 3 1 0.000071935 -0.000074766 0.000074582 4 1 0.000284302 -0.000068774 0.000181059 5 8 0.000812910 -0.000531486 0.000425140 6 8 -0.001387265 -0.000301249 -0.001208689 7 6 0.003388519 -0.005600937 0.001362093 8 1 0.000042102 0.000318334 -0.000055067 9 6 -0.001002580 0.006048404 0.000037518 10 1 -0.000641207 0.000176669 -0.000254003 11 6 0.000527472 -0.000636947 0.000850712 12 1 0.000377843 -0.000378590 -0.000127722 13 1 0.000178752 -0.000035122 0.000459548 14 6 -0.000353731 0.000910440 -0.000120118 15 1 -0.000506341 0.000016466 -0.000276331 16 1 -0.000169483 0.000253032 0.000413468 17 6 -0.002764470 0.001556004 0.001012206 18 1 -0.000107049 0.000124050 -0.000314104 19 6 0.001460269 0.000139565 -0.002639711 20 1 0.000085193 0.000063165 0.000491791 21 6 -0.000028951 0.000261145 -0.000002199 22 1 0.000023677 -0.000211044 0.000119307 23 1 -0.000072497 0.000122558 0.000212837 ------------------------------------------------------------------- Cartesian Forces: Max 0.006048404 RMS 0.001339153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004426914 RMS 0.000536406 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03975 0.00125 0.00422 0.00565 0.00610 Eigenvalues --- 0.01381 0.01444 0.01769 0.02037 0.02234 Eigenvalues --- 0.02628 0.02811 0.03149 0.03442 0.03684 Eigenvalues --- 0.03877 0.04112 0.04350 0.04463 0.04615 Eigenvalues --- 0.04789 0.05460 0.06776 0.06851 0.07228 Eigenvalues --- 0.07805 0.08219 0.08251 0.08541 0.08929 Eigenvalues --- 0.09993 0.10158 0.10762 0.11448 0.11554 Eigenvalues --- 0.11657 0.13140 0.15417 0.18494 0.18544 Eigenvalues --- 0.23558 0.24212 0.26484 0.26863 0.28152 Eigenvalues --- 0.30599 0.31119 0.32414 0.32500 0.32632 Eigenvalues --- 0.32872 0.33439 0.33703 0.34135 0.35064 Eigenvalues --- 0.35124 0.35158 0.35769 0.35803 0.35855 Eigenvalues --- 0.35902 0.40519 0.48275 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 R11 1 0.60121 0.56600 0.15271 -0.14920 -0.12982 D18 D23 D9 D6 D36 1 -0.12886 0.12114 -0.11402 -0.11210 0.11086 RFO step: Lambda0=4.606425045D-06 Lambda=-7.80902940D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03135005 RMS(Int)= 0.00071572 Iteration 2 RMS(Cart)= 0.00087143 RMS(Int)= 0.00025629 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00025629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66046 -0.00127 0.00000 -0.00081 -0.00066 2.65981 R2 2.05720 -0.00005 0.00000 -0.00039 -0.00039 2.05681 R3 2.61274 0.00204 0.00000 0.00693 0.00700 2.61974 R4 2.05592 0.00003 0.00000 0.00048 0.00048 2.05640 R5 2.63256 -0.00170 0.00000 -0.01004 -0.00996 2.62260 R6 2.64317 0.00007 0.00000 -0.00691 -0.00687 2.63630 R7 2.68438 -0.00042 0.00000 0.00554 0.00545 2.68983 R8 2.61790 0.00062 0.00000 0.00999 0.01002 2.62792 R9 2.69941 -0.00047 0.00000 -0.00508 -0.00516 2.69424 R10 2.03364 0.00025 0.00000 0.00143 0.00143 2.03508 R11 2.64162 -0.00443 0.00000 -0.01691 -0.01692 2.62469 R12 4.54434 -0.00094 0.00000 -0.09970 -0.09975 4.44460 R13 2.03786 -0.00004 0.00000 -0.00116 -0.00116 2.03669 R14 4.20298 0.00002 0.00000 0.10718 0.10715 4.31013 R15 2.07739 -0.00001 0.00000 -0.00051 -0.00051 2.07688 R16 2.07092 -0.00008 0.00000 -0.00039 -0.00039 2.07053 R17 2.94432 -0.00098 0.00000 -0.00095 -0.00098 2.94334 R18 2.85690 0.00040 0.00000 0.00407 0.00402 2.86091 R19 2.06923 0.00032 0.00000 0.00090 0.00090 2.07013 R20 2.07593 0.00005 0.00000 0.00045 0.00045 2.07638 R21 2.86655 0.00069 0.00000 -0.00094 -0.00091 2.86564 R22 2.05786 0.00015 0.00000 0.00010 0.00010 2.05796 R23 2.05862 -0.00011 0.00000 -0.00050 -0.00050 2.05812 R24 2.07556 -0.00004 0.00000 0.00000 0.00000 2.07556 R25 2.07511 0.00019 0.00000 0.00059 0.00059 2.07570 A1 2.09006 -0.00004 0.00000 -0.00032 -0.00026 2.08980 A2 2.07559 -0.00015 0.00000 -0.00358 -0.00368 2.07191 A3 2.09403 0.00019 0.00000 0.00261 0.00264 2.09668 A4 2.09259 -0.00011 0.00000 -0.00182 -0.00178 2.09081 A5 2.05662 0.00016 0.00000 0.00671 0.00662 2.06323 A6 2.10414 -0.00008 0.00000 -0.00254 -0.00252 2.10162 A7 1.86985 0.00003 0.00000 -0.00278 -0.00289 1.86696 A8 1.86659 0.00017 0.00000 -0.00051 -0.00061 1.86598 A9 2.01176 -0.00025 0.00000 -0.01170 -0.01209 1.99967 A10 1.91025 0.00008 0.00000 -0.00379 -0.00427 1.90598 A11 1.85405 -0.00011 0.00000 0.00796 0.00802 1.86207 A12 2.23678 -0.00014 0.00000 -0.00962 -0.01001 2.22677 A13 1.51947 -0.00004 0.00000 0.01282 0.01313 1.53260 A14 1.82679 0.00066 0.00000 0.02503 0.02478 1.85157 A15 1.88853 0.00072 0.00000 0.01123 0.01085 1.89938 A16 1.98458 -0.00034 0.00000 0.00652 0.00604 1.99063 A17 1.87018 -0.00055 0.00000 -0.00853 -0.00832 1.86186 A18 2.19670 -0.00020 0.00000 0.01341 0.01309 2.20979 A19 1.89630 0.00020 0.00000 -0.01904 -0.01925 1.87705 A20 1.57593 -0.00006 0.00000 -0.01784 -0.01758 1.55836 A21 1.83886 -0.00004 0.00000 0.00374 0.00354 1.84240 A22 1.90918 0.00008 0.00000 -0.00189 -0.00153 1.90765 A23 1.89259 0.00041 0.00000 -0.00752 -0.00711 1.88548 A24 1.95283 -0.00007 0.00000 -0.00383 -0.00344 1.94939 A25 1.90312 0.00012 0.00000 0.00431 0.00474 1.90786 A26 1.96233 -0.00046 0.00000 0.00490 0.00358 1.96590 A27 1.94590 -0.00022 0.00000 0.00132 0.00173 1.94762 A28 1.90957 -0.00022 0.00000 -0.00366 -0.00337 1.90620 A29 1.96560 0.00030 0.00000 0.00475 0.00351 1.96912 A30 1.84875 0.00012 0.00000 -0.00181 -0.00199 1.84676 A31 1.92199 0.00001 0.00000 -0.00734 -0.00692 1.91507 A32 1.86657 0.00000 0.00000 0.00658 0.00693 1.87350 A33 1.70503 -0.00054 0.00000 0.00950 0.01001 1.71504 A34 2.12151 -0.00021 0.00000 -0.01379 -0.01465 2.10687 A35 2.08146 0.00006 0.00000 -0.00094 -0.00098 2.08048 A36 1.57752 0.00015 0.00000 0.03691 0.03679 1.61431 A37 1.76673 0.00032 0.00000 -0.01719 -0.01730 1.74942 A38 2.01525 0.00018 0.00000 0.00334 0.00369 2.01895 A39 1.75201 0.00016 0.00000 -0.01423 -0.01386 1.73816 A40 2.07376 0.00033 0.00000 0.01658 0.01553 2.08929 A41 2.07398 -0.00018 0.00000 0.00671 0.00665 2.08063 A42 1.69917 -0.00051 0.00000 -0.04130 -0.04122 1.65795 A43 1.71540 0.00039 0.00000 0.01589 0.01576 1.73116 A44 2.01791 -0.00018 0.00000 -0.00336 -0.00319 2.01472 A45 1.87634 -0.00098 0.00000 -0.00116 -0.00136 1.87498 A46 1.91858 -0.00010 0.00000 -0.00156 -0.00146 1.91712 A47 1.92226 0.00057 0.00000 -0.00312 -0.00313 1.91914 A48 1.91263 0.00050 0.00000 0.00244 0.00245 1.91509 A49 1.91116 0.00012 0.00000 0.00449 0.00457 1.91573 A50 1.92229 -0.00013 0.00000 -0.00103 -0.00104 1.92125 D1 -0.02136 0.00010 0.00000 0.01421 0.01421 -0.00715 D2 -2.90452 0.00020 0.00000 0.00459 0.00452 -2.90000 D3 2.88905 0.00012 0.00000 0.00828 0.00836 2.89741 D4 0.00589 0.00022 0.00000 -0.00135 -0.00133 0.00457 D5 -1.10457 0.00025 0.00000 -0.02167 -0.02159 -1.12616 D6 0.55725 0.00004 0.00000 0.02555 0.02525 0.58250 D7 -2.98093 0.00018 0.00000 -0.00691 -0.00699 -2.98792 D8 1.80531 0.00024 0.00000 -0.02802 -0.02787 1.77744 D9 -2.81606 0.00004 0.00000 0.01920 0.01898 -2.79708 D10 -0.07105 0.00018 0.00000 -0.01326 -0.01326 -0.08432 D11 1.17924 -0.00055 0.00000 -0.02686 -0.02688 1.15236 D12 -0.64356 -0.00015 0.00000 0.02548 0.02578 -0.61778 D13 3.02144 -0.00004 0.00000 -0.01447 -0.01450 3.00694 D14 -1.70213 -0.00044 0.00000 -0.03668 -0.03676 -1.73889 D15 2.75825 -0.00004 0.00000 0.01566 0.01591 2.77416 D16 0.14006 0.00006 0.00000 -0.02429 -0.02437 0.11569 D17 -0.13399 0.00043 0.00000 0.03845 0.03864 -0.09535 D18 -2.66265 0.00027 0.00000 -0.00490 -0.00486 -2.66750 D19 1.90785 0.00074 0.00000 0.01742 0.01725 1.92510 D20 0.15603 -0.00010 0.00000 -0.01445 -0.01438 0.14165 D21 2.23689 -0.00013 0.00000 -0.01308 -0.01305 2.22383 D22 -1.92513 0.00002 0.00000 -0.01741 -0.01732 -1.94245 D23 2.70780 0.00024 0.00000 -0.00558 -0.00550 2.70230 D24 0.03703 0.00080 0.00000 0.04049 0.04035 0.07738 D25 -1.92623 0.00005 0.00000 0.00930 0.00952 -1.91671 D26 -0.11918 -0.00044 0.00000 -0.01581 -0.01569 -0.13488 D27 -2.20384 -0.00003 0.00000 -0.01463 -0.01453 -2.21836 D28 1.96907 -0.00026 0.00000 -0.01771 -0.01767 1.95140 D29 0.06080 -0.00080 0.00000 -0.04951 -0.04956 0.01123 D30 2.49490 -0.00061 0.00000 -0.00264 -0.00238 2.49253 D31 -1.96412 -0.00063 0.00000 -0.03534 -0.03528 -1.99940 D32 -2.53193 -0.00011 0.00000 0.00461 0.00433 -2.52761 D33 -0.09783 0.00007 0.00000 0.05147 0.05151 -0.04632 D34 1.72633 0.00005 0.00000 0.01877 0.01861 1.74494 D35 2.04181 -0.00056 0.00000 -0.02955 -0.02970 2.01211 D36 -1.80728 -0.00037 0.00000 0.01731 0.01749 -1.78979 D37 0.01688 -0.00039 0.00000 -0.01539 -0.01541 0.00147 D38 2.98692 0.00014 0.00000 0.02546 0.02557 3.01250 D39 0.85874 0.00038 0.00000 0.03253 0.03266 0.89141 D40 -1.16732 0.00012 0.00000 0.02262 0.02275 -1.14457 D41 -1.28080 -0.00014 0.00000 0.01771 0.01765 -1.26315 D42 2.87420 0.00010 0.00000 0.02478 0.02474 2.89895 D43 0.84814 -0.00016 0.00000 0.01487 0.01483 0.86297 D44 0.96647 -0.00020 0.00000 0.01505 0.01533 0.98180 D45 -1.16172 0.00004 0.00000 0.02212 0.02242 -1.13929 D46 3.09541 -0.00022 0.00000 0.01222 0.01251 3.10791 D47 -3.04887 -0.00067 0.00000 0.02195 0.02176 -3.02712 D48 -0.93385 -0.00042 0.00000 0.02357 0.02352 -0.91032 D49 1.11421 -0.00064 0.00000 0.01407 0.01399 1.12820 D50 -1.01215 -0.00002 0.00000 0.02078 0.02040 -0.99175 D51 1.10288 0.00023 0.00000 0.02240 0.02216 1.12504 D52 -3.13225 0.00001 0.00000 0.01290 0.01262 -3.11963 D53 1.22744 -0.00020 0.00000 0.02246 0.02240 1.24983 D54 -2.94072 0.00004 0.00000 0.02407 0.02416 -2.91656 D55 -0.89266 -0.00018 0.00000 0.01457 0.01463 -0.87804 D56 1.85321 0.00015 0.00000 0.11056 0.11077 1.96398 D57 -0.18592 0.00027 0.00000 0.11427 0.11427 -0.07165 D58 -2.25922 0.00022 0.00000 0.10548 0.10561 -2.15360 D59 -0.17763 0.00018 0.00000 0.10941 0.10939 -0.06823 D60 -2.21676 0.00031 0.00000 0.11312 0.11290 -2.10386 D61 1.99313 0.00026 0.00000 0.10433 0.10424 2.09737 D62 -2.32630 0.00042 0.00000 0.10296 0.10307 -2.22322 D63 1.91776 0.00054 0.00000 0.10666 0.10658 2.02433 D64 -0.15554 0.00049 0.00000 0.09787 0.09792 -0.05762 D65 1.66870 -0.00005 0.00000 -0.08125 -0.08126 1.58744 D66 -2.88179 -0.00061 0.00000 -0.04852 -0.04871 -2.93050 D67 -1.09038 -0.00016 0.00000 -0.04921 -0.04929 -1.13966 D68 -2.62078 0.00019 0.00000 -0.07857 -0.07840 -2.69919 D69 -0.88809 -0.00038 0.00000 -0.04585 -0.04585 -0.93394 D70 0.90333 0.00008 0.00000 -0.04653 -0.04643 0.85690 D71 -0.44451 -0.00013 0.00000 -0.07687 -0.07677 -0.52128 D72 1.28818 -0.00070 0.00000 -0.04414 -0.04422 1.24397 D73 3.07960 -0.00024 0.00000 -0.04483 -0.04480 3.03480 D74 0.69470 0.00007 0.00000 -0.07858 -0.07870 0.61601 D75 -1.15824 0.00009 0.00000 -0.04148 -0.04135 -1.19960 D76 -2.95396 -0.00004 0.00000 -0.03717 -0.03726 -2.99122 D77 2.87855 0.00001 0.00000 -0.07896 -0.07914 2.79941 D78 1.02560 0.00003 0.00000 -0.04186 -0.04180 0.98380 D79 -0.77011 -0.00010 0.00000 -0.03755 -0.03771 -0.80782 D80 -1.40355 0.00015 0.00000 -0.08122 -0.08124 -1.48479 D81 3.02669 0.00017 0.00000 -0.04413 -0.04390 2.98279 D82 1.23098 0.00004 0.00000 -0.03981 -0.03981 1.19117 Item Value Threshold Converged? Maximum Force 0.004427 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.127094 0.001800 NO RMS Displacement 0.031337 0.001200 NO Predicted change in Energy=-4.742425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.121168 0.702242 -0.739693 2 6 0 2.102612 -0.705075 -0.753677 3 1 0 2.657069 1.242851 -1.517641 4 1 0 2.618246 -1.244797 -1.545510 5 8 0 -1.795206 -1.155741 -0.138965 6 8 0 -1.807567 1.140839 -0.139869 7 6 0 -0.768071 0.692746 -0.947660 8 1 0 -0.520401 1.349644 -1.764294 9 6 0 -0.751683 -0.696077 -0.942697 10 1 0 -0.523664 -1.339187 -1.776969 11 6 0 0.820713 0.782129 1.419059 12 1 0 1.516966 1.152503 2.184523 13 1 0 -0.162424 1.175028 1.701163 14 6 0 0.839209 -0.775307 1.416665 15 1 0 -0.113348 -1.190282 1.763756 16 1 0 1.597231 -1.129084 2.129090 17 6 0 1.232086 1.371828 0.086763 18 1 0 1.137352 2.453247 -0.000039 19 6 0 1.187125 -1.357310 0.060278 20 1 0 1.070203 -2.436387 -0.029647 21 6 0 -2.389733 -0.011827 0.464410 22 1 0 -3.473405 -0.016804 0.285583 23 1 0 -2.185637 -0.008501 1.543688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407509 0.000000 3 H 1.088416 2.164596 0.000000 4 H 2.165038 1.088200 2.488107 0.000000 5 O 4.376181 3.971644 5.241826 4.633018 0.000000 6 O 3.998389 4.367340 4.673503 5.220623 2.296614 7 C 2.896730 3.198805 3.515548 3.946978 2.264044 8 H 2.906342 3.481869 3.188817 4.078001 3.247118 9 C 3.201528 2.860561 3.963532 3.467116 1.395069 10 H 3.498358 2.889039 4.105024 3.151837 2.081714 11 C 2.521462 2.928450 3.494091 4.015995 3.609129 12 H 3.019741 3.525138 3.874792 4.568699 4.658012 13 H 3.375811 3.832938 4.279584 4.912084 3.388884 14 C 2.911434 2.512270 3.998465 3.487101 3.082995 15 H 3.852528 3.388713 4.935880 4.291366 2.539722 16 H 3.443571 2.957286 4.477497 3.815566 4.080859 17 C 1.386305 2.403680 2.149726 3.381195 3.950196 18 H 2.140327 3.387432 2.465302 4.272828 4.652310 19 C 2.398780 1.387822 3.378076 2.153909 2.995768 20 H 3.385216 2.141852 4.274232 2.472683 3.140474 21 C 4.723133 4.705899 5.565335 5.535327 1.423398 22 H 5.733015 5.713645 6.513145 6.478354 2.072141 23 H 4.926210 4.914486 5.864248 5.843702 2.073624 6 7 8 9 10 6 O 0.000000 7 C 1.390635 0.000000 8 H 2.083063 1.076916 0.000000 9 C 2.265764 1.388928 2.216639 0.000000 10 H 3.237133 2.208220 2.688862 1.077772 0.000000 11 C 3.076815 2.851944 3.500628 3.199283 4.064717 12 H 4.056533 3.904273 4.447796 4.282934 5.105498 13 H 2.469224 2.759651 3.488271 3.292151 4.306876 14 C 3.619370 3.213808 4.059859 2.846718 3.517767 15 H 3.453737 3.365447 4.366241 2.824287 3.567530 16 H 4.679036 4.287203 5.078080 3.891114 4.449678 17 C 3.056830 2.351980 2.549139 3.044890 3.729042 18 H 3.227152 2.761881 2.660579 3.791477 4.505442 19 C 3.904995 3.006902 3.684061 2.280825 2.510499 20 H 4.592413 3.743457 4.457920 2.679852 2.607181 21 C 1.425732 2.262776 3.211718 2.265250 3.204353 22 H 2.072719 3.056662 3.845700 3.062328 3.834552 23 H 2.073231 2.950941 3.944656 2.951456 3.944571 11 12 13 14 15 11 C 0.000000 12 H 1.099036 0.000000 13 H 1.095679 1.747712 0.000000 14 C 1.557547 2.182982 2.210886 0.000000 15 H 2.209456 2.885067 2.366647 1.095465 0.000000 16 H 2.181710 2.283672 2.930604 1.098774 1.750227 17 C 1.513930 2.128347 2.142353 2.556008 3.344684 18 H 2.215115 2.570672 2.493461 3.538290 4.236806 19 C 2.560809 3.304599 3.305529 1.516429 2.149643 20 H 3.538339 4.240552 4.190155 2.214581 2.483922 21 C 3.442192 4.424562 2.810532 3.451921 2.873845 22 H 4.512484 5.465991 3.793010 4.522534 3.853833 23 H 3.111072 3.932921 2.349240 3.123110 2.395708 16 17 18 19 20 16 H 0.000000 17 C 3.249461 0.000000 18 H 4.192586 1.089025 0.000000 19 C 2.121381 2.729636 3.811359 0.000000 20 H 2.578168 3.813432 4.890185 1.089113 0.000000 21 C 4.462656 3.895470 4.328121 3.842858 4.253674 22 H 5.508814 4.910139 5.238493 4.854714 5.157337 23 H 3.988545 3.963428 4.414243 3.923685 4.355515 21 22 23 21 C 0.000000 22 H 1.098339 0.000000 23 H 1.098411 1.800345 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 2.123310 0.665805 -0.741813 2 6 0 2.095189 -0.741112 -0.712208 3 1 0 2.674931 1.178340 -1.527733 4 1 0 2.619252 -1.308659 -1.478646 5 8 0 -1.814714 -1.147121 -0.144962 6 8 0 -1.811094 1.148339 -0.217653 7 6 0 -0.762361 0.668487 -0.994678 8 1 0 -0.497521 1.297906 -1.827407 9 6 0 -0.755707 -0.719578 -0.946166 10 1 0 -0.519280 -1.389928 -1.756305 11 6 0 0.790188 0.821580 1.392735 12 1 0 1.477069 1.211206 2.157109 13 1 0 -0.194443 1.229458 1.646998 14 6 0 0.797892 -0.735256 1.439183 15 1 0 -0.162786 -1.133005 1.784058 16 1 0 1.542319 -1.071470 2.174093 17 6 0 1.226220 1.366647 0.049320 18 1 0 1.140360 2.445412 -0.072626 19 6 0 1.162703 -1.361636 0.107223 20 1 0 1.039688 -2.442220 0.049157 21 6 0 -2.410541 0.018925 0.413060 22 1 0 -3.491324 0.015363 0.217498 23 1 0 -2.223154 0.054687 1.494778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9106870 1.0123909 0.9482090 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 650.4818541540 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:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999548 -0.029475 -0.000239 -0.005961 Ang= -3.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488607914 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 -0.000284028 0.000499264 0.000283595 2 6 -0.000180987 -0.000105228 -0.000054089 3 1 0.000010631 0.000012311 0.000017403 4 1 0.000080041 -0.000028040 0.000066912 5 8 -0.000046877 0.000043860 -0.000059936 6 8 -0.000149012 -0.000009296 -0.000046660 7 6 0.000297384 0.000219145 0.000257459 8 1 0.000002744 -0.000018058 -0.000004412 9 6 -0.000303850 -0.000138873 -0.000074514 10 1 0.000094370 -0.000046152 0.000072170 11 6 -0.000126820 0.000196839 -0.000000283 12 1 0.000111117 -0.000018661 -0.000126210 13 1 0.000056521 0.000103307 0.000139007 14 6 0.000057812 -0.000156007 -0.000087103 15 1 -0.000082971 0.000034238 -0.000191715 16 1 -0.000174857 -0.000123557 0.000105426 17 6 0.000230320 -0.000470140 -0.000557729 18 1 -0.000090295 0.000000911 0.000036356 19 6 0.000382806 -0.000015890 0.000184871 20 1 0.000014294 0.000009870 -0.000049535 21 6 0.000094757 0.000029837 -0.000048172 22 1 0.000001799 0.000006681 0.000067403 23 1 0.000005100 -0.000026360 0.000069757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557729 RMS 0.000165610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469682 RMS 0.000067838 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03977 0.00111 0.00421 0.00571 0.00614 Eigenvalues --- 0.01377 0.01444 0.01768 0.02038 0.02241 Eigenvalues --- 0.02630 0.02811 0.03151 0.03442 0.03688 Eigenvalues --- 0.03880 0.04114 0.04351 0.04471 0.04622 Eigenvalues --- 0.04790 0.05467 0.06781 0.06853 0.07228 Eigenvalues --- 0.07812 0.08227 0.08252 0.08542 0.08946 Eigenvalues --- 0.09995 0.10159 0.10763 0.11450 0.11565 Eigenvalues --- 0.11659 0.13151 0.15442 0.18528 0.18584 Eigenvalues --- 0.23570 0.24278 0.26516 0.26868 0.28154 Eigenvalues --- 0.30623 0.31130 0.32420 0.32500 0.32633 Eigenvalues --- 0.32874 0.33442 0.33704 0.34138 0.35071 Eigenvalues --- 0.35125 0.35158 0.35770 0.35803 0.35856 Eigenvalues --- 0.35903 0.40529 0.48291 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 R11 1 0.60194 0.56496 0.15297 -0.14938 -0.13029 D18 D23 D9 D36 D6 1 -0.12813 0.12201 -0.11277 0.11254 -0.11143 RFO step: Lambda0=6.615818313D-08 Lambda=-1.34029792D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02094483 RMS(Int)= 0.00033724 Iteration 2 RMS(Cart)= 0.00039506 RMS(Int)= 0.00011668 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65981 0.00023 0.00000 -0.00028 -0.00015 2.65965 R2 2.05681 0.00000 0.00000 -0.00021 -0.00021 2.05660 R3 2.61974 -0.00047 0.00000 -0.00226 -0.00218 2.61756 R4 2.05640 0.00000 0.00000 0.00020 0.00020 2.05660 R5 2.62260 -0.00005 0.00000 -0.00241 -0.00236 2.62024 R6 2.63630 -0.00003 0.00000 -0.00480 -0.00479 2.63151 R7 2.68983 0.00002 0.00000 0.00201 0.00196 2.69180 R8 2.62792 0.00006 0.00000 0.00483 0.00485 2.63277 R9 2.69424 0.00001 0.00000 -0.00267 -0.00271 2.69153 R10 2.03508 -0.00001 0.00000 0.00092 0.00092 2.03599 R11 2.62469 0.00009 0.00000 0.00201 0.00199 2.62669 R12 4.44460 -0.00019 0.00000 -0.08246 -0.08244 4.36216 R13 2.03669 -0.00001 0.00000 -0.00096 -0.00096 2.03573 R14 4.31013 0.00006 0.00000 0.07561 0.07556 4.38569 R15 2.07688 -0.00002 0.00000 -0.00042 -0.00042 2.07645 R16 2.07053 0.00002 0.00000 -0.00028 -0.00028 2.07025 R17 2.94334 0.00017 0.00000 0.00251 0.00244 2.94578 R18 2.86091 -0.00003 0.00000 0.00291 0.00287 2.86378 R19 2.07013 0.00000 0.00000 0.00018 0.00018 2.07031 R20 2.07638 -0.00001 0.00000 0.00018 0.00018 2.07656 R21 2.86564 -0.00014 0.00000 -0.00329 -0.00330 2.86233 R22 2.05796 0.00001 0.00000 0.00013 0.00013 2.05809 R23 2.05812 -0.00001 0.00000 -0.00008 -0.00008 2.05805 R24 2.07556 -0.00001 0.00000 0.00013 0.00013 2.07569 R25 2.07570 0.00007 0.00000 0.00013 0.00013 2.07583 A1 2.08980 0.00000 0.00000 0.00100 0.00101 2.09081 A2 2.07191 0.00002 0.00000 -0.00529 -0.00527 2.06664 A3 2.09668 -0.00002 0.00000 0.00321 0.00320 2.09988 A4 2.09081 0.00002 0.00000 -0.00001 0.00001 2.09082 A5 2.06323 -0.00003 0.00000 0.00473 0.00469 2.06792 A6 2.10162 0.00001 0.00000 -0.00244 -0.00245 2.09917 A7 1.86696 -0.00001 0.00000 0.00010 0.00011 1.86707 A8 1.86598 -0.00002 0.00000 0.00114 0.00118 1.86716 A9 1.99967 0.00003 0.00000 -0.00460 -0.00481 1.99486 A10 1.90598 -0.00002 0.00000 -0.00412 -0.00417 1.90181 A11 1.86207 0.00004 0.00000 -0.00076 -0.00070 1.86137 A12 2.22677 -0.00003 0.00000 -0.00999 -0.01032 2.21645 A13 1.53260 -0.00004 0.00000 0.01669 0.01684 1.54944 A14 1.85157 0.00003 0.00000 0.01463 0.01456 1.86613 A15 1.89938 0.00001 0.00000 0.00328 0.00326 1.90264 A16 1.99063 0.00001 0.00000 0.00493 0.00474 1.99537 A17 1.86186 0.00000 0.00000 0.00088 0.00092 1.86278 A18 2.20979 0.00000 0.00000 0.01096 0.01065 2.22044 A19 1.87705 -0.00005 0.00000 -0.01516 -0.01528 1.86177 A20 1.55836 0.00000 0.00000 -0.01430 -0.01411 1.54425 A21 1.84240 -0.00001 0.00000 0.00224 0.00216 1.84456 A22 1.90765 0.00001 0.00000 0.00045 0.00062 1.90828 A23 1.88548 -0.00002 0.00000 -0.00576 -0.00562 1.87986 A24 1.94939 0.00006 0.00000 -0.00044 -0.00034 1.94905 A25 1.90786 -0.00002 0.00000 0.00168 0.00185 1.90971 A26 1.96590 -0.00002 0.00000 0.00166 0.00117 1.96708 A27 1.94762 0.00005 0.00000 0.00080 0.00089 1.94851 A28 1.90620 0.00003 0.00000 0.00262 0.00278 1.90898 A29 1.96912 -0.00003 0.00000 -0.00211 -0.00258 1.96654 A30 1.84676 -0.00002 0.00000 -0.00289 -0.00295 1.84381 A31 1.91507 -0.00003 0.00000 -0.00540 -0.00526 1.90982 A32 1.87350 0.00001 0.00000 0.00729 0.00744 1.88094 A33 1.71504 0.00014 0.00000 0.01714 0.01730 1.73234 A34 2.10687 0.00007 0.00000 -0.00684 -0.00736 2.09951 A35 2.08048 -0.00001 0.00000 0.00152 0.00154 2.08202 A36 1.61431 -0.00011 0.00000 0.02068 0.02070 1.63501 A37 1.74942 -0.00002 0.00000 -0.01402 -0.01403 1.73539 A38 2.01895 -0.00006 0.00000 -0.00488 -0.00477 2.01418 A39 1.73816 0.00005 0.00000 -0.01077 -0.01062 1.72754 A40 2.08929 0.00002 0.00000 0.01170 0.01122 2.10051 A41 2.08063 0.00001 0.00000 -0.00041 -0.00046 2.08017 A42 1.65795 -0.00013 0.00000 -0.02770 -0.02763 1.63032 A43 1.73116 0.00000 0.00000 0.00894 0.00894 1.74009 A44 2.01472 -0.00001 0.00000 0.00254 0.00255 2.01726 A45 1.87498 0.00003 0.00000 0.00022 0.00018 1.87516 A46 1.91712 0.00000 0.00000 -0.00090 -0.00089 1.91623 A47 1.91914 -0.00001 0.00000 -0.00185 -0.00184 1.91730 A48 1.91509 -0.00001 0.00000 0.00134 0.00136 1.91645 A49 1.91573 0.00003 0.00000 0.00213 0.00213 1.91786 A50 1.92125 -0.00004 0.00000 -0.00090 -0.00090 1.92034 D1 -0.00715 0.00001 0.00000 0.00992 0.00993 0.00278 D2 -2.90000 -0.00001 0.00000 0.00015 0.00007 -2.89993 D3 2.89741 0.00003 0.00000 0.00530 0.00543 2.90284 D4 0.00457 0.00001 0.00000 -0.00447 -0.00443 0.00013 D5 -1.12616 0.00002 0.00000 -0.01409 -0.01415 -1.14031 D6 0.58250 -0.00002 0.00000 0.01948 0.01933 0.60182 D7 -2.98792 -0.00004 0.00000 -0.00866 -0.00883 -2.99675 D8 1.77744 0.00004 0.00000 -0.01904 -0.01899 1.75845 D9 -2.79708 0.00001 0.00000 0.01453 0.01448 -2.78260 D10 -0.08432 -0.00001 0.00000 -0.01361 -0.01367 -0.09799 D11 1.15236 -0.00008 0.00000 -0.01760 -0.01756 1.13480 D12 -0.61778 0.00003 0.00000 0.01854 0.01873 -0.59905 D13 3.00694 -0.00004 0.00000 -0.01386 -0.01374 2.99321 D14 -1.73889 -0.00010 0.00000 -0.02780 -0.02784 -1.76672 D15 2.77416 0.00001 0.00000 0.00833 0.00845 2.78261 D16 0.11569 -0.00006 0.00000 -0.02407 -0.02401 0.09168 D17 -0.09535 -0.00001 0.00000 0.00988 0.00990 -0.08545 D18 -2.66750 -0.00005 0.00000 -0.02001 -0.01996 -2.68747 D19 1.92510 -0.00006 0.00000 -0.00573 -0.00583 1.91926 D20 0.14165 0.00004 0.00000 -0.00604 -0.00605 0.13560 D21 2.22383 0.00005 0.00000 -0.00480 -0.00481 2.21902 D22 -1.94245 -0.00001 0.00000 -0.00769 -0.00769 -1.95013 D23 2.70230 0.00001 0.00000 -0.02580 -0.02585 2.67645 D24 0.07738 0.00005 0.00000 0.00613 0.00611 0.08348 D25 -1.91671 0.00000 0.00000 -0.00852 -0.00846 -1.92517 D26 -0.13488 -0.00005 0.00000 0.00002 0.00002 -0.13485 D27 -2.21836 -0.00006 0.00000 0.00022 0.00022 -2.21814 D28 1.95140 -0.00003 0.00000 -0.00087 -0.00088 1.95052 D29 0.01123 -0.00003 0.00000 -0.00999 -0.00999 0.00124 D30 2.49253 0.00003 0.00000 0.02166 0.02183 2.51436 D31 -1.99940 -0.00001 0.00000 -0.00473 -0.00472 -2.00412 D32 -2.52761 -0.00001 0.00000 0.02484 0.02467 -2.50293 D33 -0.04632 0.00005 0.00000 0.05650 0.05649 0.01018 D34 1.74494 0.00001 0.00000 0.03011 0.02995 1.77489 D35 2.01211 0.00003 0.00000 -0.00530 -0.00529 2.00682 D36 -1.78979 0.00009 0.00000 0.02635 0.02653 -1.76326 D37 0.00147 0.00004 0.00000 -0.00004 -0.00002 0.00145 D38 3.01250 -0.00001 0.00000 0.00537 0.00547 3.01796 D39 0.89141 -0.00008 0.00000 0.00587 0.00585 0.89726 D40 -1.14457 0.00001 0.00000 0.00820 0.00823 -1.13634 D41 -1.26315 0.00001 0.00000 0.00571 0.00568 -1.25747 D42 2.89895 -0.00005 0.00000 0.00620 0.00606 2.90501 D43 0.86297 0.00004 0.00000 0.00853 0.00844 0.87141 D44 0.98180 -0.00002 0.00000 0.00346 0.00359 0.98538 D45 -1.13929 -0.00009 0.00000 0.00396 0.00397 -1.13533 D46 3.10791 0.00001 0.00000 0.00629 0.00635 3.11426 D47 -3.02712 0.00006 0.00000 0.00930 0.00922 -3.01789 D48 -0.91032 0.00007 0.00000 0.01225 0.01229 -0.89804 D49 1.12820 0.00003 0.00000 0.01023 0.01022 1.13841 D50 -0.99175 0.00005 0.00000 0.00606 0.00598 -0.98578 D51 1.12504 0.00006 0.00000 0.00902 0.00904 1.13408 D52 -3.11963 0.00002 0.00000 0.00700 0.00697 -3.11266 D53 1.24983 0.00005 0.00000 0.00864 0.00868 1.25851 D54 -2.91656 0.00005 0.00000 0.01160 0.01174 -2.90482 D55 -0.87804 0.00002 0.00000 0.00958 0.00967 -0.86837 D56 1.96398 0.00012 0.00000 0.07745 0.07753 2.04151 D57 -0.07165 0.00009 0.00000 0.07891 0.07891 0.00726 D58 -2.15360 0.00008 0.00000 0.06930 0.06930 -2.08430 D59 -0.06823 0.00009 0.00000 0.07470 0.07469 0.00646 D60 -2.10386 0.00007 0.00000 0.07615 0.07607 -2.02779 D61 2.09737 0.00005 0.00000 0.06655 0.06646 2.16383 D62 -2.22322 0.00009 0.00000 0.07157 0.07162 -2.15160 D63 2.02433 0.00006 0.00000 0.07302 0.07300 2.09734 D64 -0.05762 0.00005 0.00000 0.06342 0.06339 0.00577 D65 1.58744 -0.00005 0.00000 -0.05456 -0.05458 1.53286 D66 -2.93050 0.00005 0.00000 -0.02283 -0.02288 -2.95338 D67 -1.13966 -0.00005 0.00000 -0.02889 -0.02898 -1.16864 D68 -2.69919 -0.00009 0.00000 -0.05412 -0.05407 -2.75326 D69 -0.93394 0.00001 0.00000 -0.02239 -0.02237 -0.95631 D70 0.85690 -0.00008 0.00000 -0.02845 -0.02847 0.82843 D71 -0.52128 -0.00004 0.00000 -0.05224 -0.05228 -0.57356 D72 1.24397 0.00006 0.00000 -0.02052 -0.02057 1.22339 D73 3.03480 -0.00003 0.00000 -0.02657 -0.02668 3.00813 D74 0.61601 -0.00010 0.00000 -0.05232 -0.05235 0.56366 D75 -1.19960 -0.00008 0.00000 -0.02550 -0.02537 -1.22497 D76 -2.99122 -0.00002 0.00000 -0.02201 -0.02191 -3.01313 D77 2.79941 -0.00009 0.00000 -0.05696 -0.05706 2.74234 D78 0.98380 -0.00007 0.00000 -0.03014 -0.03009 0.95372 D79 -0.80782 -0.00001 0.00000 -0.02665 -0.02663 -0.83445 D80 -1.48479 -0.00012 0.00000 -0.05919 -0.05924 -1.54403 D81 2.98279 -0.00011 0.00000 -0.03237 -0.03226 2.95053 D82 1.19117 -0.00005 0.00000 -0.02888 -0.02880 1.16237 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.090913 0.001800 NO RMS Displacement 0.020957 0.001200 NO Predicted change in Energy=-7.390498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111911 0.707463 -0.746636 2 6 0 2.116499 -0.699958 -0.747408 3 1 0 2.638129 1.250377 -1.529415 4 1 0 2.648415 -1.238580 -1.529306 5 8 0 -1.800425 -1.148046 -0.140312 6 8 0 -1.797499 1.148370 -0.129133 7 6 0 -0.758307 0.697619 -0.940254 8 1 0 -0.526379 1.348978 -1.766531 9 6 0 -0.759951 -0.692351 -0.945862 10 1 0 -0.521889 -1.340945 -1.772388 11 6 0 0.827424 0.776071 1.416304 12 1 0 1.553955 1.139051 2.156430 13 1 0 -0.141539 1.179899 1.729699 14 6 0 0.827900 -0.782766 1.414052 15 1 0 -0.143054 -1.187545 1.720088 16 1 0 1.549121 -1.148194 2.158237 17 6 0 1.206812 1.363082 0.071660 18 1 0 1.095326 2.442989 -0.014928 19 6 0 1.215300 -1.364604 0.070310 20 1 0 1.110878 -2.444706 -0.022175 21 6 0 -2.387650 -0.001937 0.468476 22 1 0 -3.471353 0.000201 0.289366 23 1 0 -2.184782 -0.007790 1.548047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407428 0.000000 3 H 1.088304 2.165050 0.000000 4 H 2.165062 1.088307 2.488979 0.000000 5 O 4.372290 3.988940 5.232859 4.661510 0.000000 6 O 3.982361 4.372409 4.652526 5.236809 2.296445 7 C 2.876758 3.202330 3.491193 3.962525 2.265480 8 H 2.900397 3.495934 3.174911 4.102566 3.240820 9 C 3.201056 2.883298 3.957484 3.500818 1.392536 10 H 3.490708 2.902161 4.093862 3.181256 2.082196 11 C 2.516530 2.919251 3.490113 4.006426 3.609830 12 H 2.987536 3.482913 3.843603 4.520578 4.664515 13 H 3.381341 3.843001 4.284081 4.924835 3.415871 14 C 2.921992 2.517788 4.009315 3.490759 3.075317 15 H 3.841959 3.381103 4.923182 4.284095 2.491892 16 H 3.492632 2.994263 4.531872 3.848973 4.062363 17 C 1.385153 2.398861 2.150538 3.377863 3.923541 18 H 2.140302 3.384884 2.469056 4.273100 4.614827 19 C 2.400994 1.386571 3.379600 2.151388 3.030818 20 H 3.385716 2.140416 4.272927 2.467833 3.189196 21 C 4.714424 4.717304 5.551425 5.557190 1.424437 22 H 5.722443 5.726186 6.495897 6.503361 2.072461 23 H 4.923284 4.924351 5.857835 5.860439 2.073275 6 7 8 9 10 6 O 0.000000 7 C 1.393203 0.000000 8 H 2.082561 1.077401 0.000000 9 C 2.265349 1.389983 2.212483 0.000000 10 H 3.244096 2.214517 2.689934 1.077262 0.000000 11 C 3.068746 2.841490 3.505916 3.202476 4.058345 12 H 4.056615 3.889841 4.445388 4.281636 5.088725 13 H 2.489670 2.782381 3.521408 3.323610 4.331736 14 C 3.606027 3.201617 4.061344 2.845811 3.505267 15 H 3.407830 3.318102 4.328672 2.780839 3.516310 16 H 4.658985 4.281577 5.093857 3.895516 4.447028 17 C 3.018659 2.308355 2.526479 3.021310 3.701443 18 H 3.171359 2.708966 2.625814 3.760193 4.474618 19 C 3.928330 3.028057 3.710924 2.320807 2.532572 20 H 4.623883 3.769738 4.485022 2.724692 2.635804 21 C 1.424297 2.264654 3.206954 2.264161 3.208656 22 H 2.072492 3.059245 3.836507 3.058941 3.840422 23 H 2.073554 2.953655 3.946840 2.952685 3.945606 11 12 13 14 15 11 C 0.000000 12 H 1.098812 0.000000 13 H 1.095528 1.748847 0.000000 14 C 1.558839 2.184414 2.211674 0.000000 15 H 2.211312 2.912608 2.367464 1.095562 0.000000 16 H 2.184973 2.287251 2.908951 1.098867 1.748423 17 C 1.515449 2.125314 2.144925 2.559346 3.323424 18 H 2.213327 2.573983 2.483739 3.538220 4.210065 19 C 2.558250 3.276412 3.327023 1.514681 2.144352 20 H 3.538781 4.217339 4.216085 2.214693 2.487625 21 C 3.440984 4.437036 2.834155 3.441449 2.830266 22 H 4.511258 5.480568 3.814958 4.512376 3.812516 23 H 3.115314 3.957718 2.370326 3.113647 2.364334 16 17 18 19 20 16 H 0.000000 17 C 3.282908 0.000000 18 H 4.221987 1.089095 0.000000 19 C 2.125491 2.727700 3.810437 0.000000 20 H 2.574335 3.810151 4.887725 1.089071 0.000000 21 C 4.434790 3.865345 4.282810 3.872550 4.295061 22 H 5.478746 4.877506 5.187906 4.886245 5.203025 23 H 3.951568 3.944860 4.382730 3.947811 4.389252 21 22 23 21 C 0.000000 22 H 1.098407 0.000000 23 H 1.098482 1.799890 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 2.110565 0.708717 -0.721108 2 6 0 2.115488 -0.698701 -0.723588 3 1 0 2.651064 1.252739 -1.493317 4 1 0 2.661913 -1.236215 -1.496188 5 8 0 -1.811904 -1.148365 -0.189697 6 8 0 -1.809709 1.148035 -0.175540 7 6 0 -0.755573 0.698534 -0.967853 8 1 0 -0.508533 1.350996 -1.788863 9 6 0 -0.756796 -0.691428 -0.975261 10 1 0 -0.503322 -1.338917 -1.798064 11 6 0 0.786232 0.774298 1.417763 12 1 0 1.498851 1.136480 2.171676 13 1 0 -0.188460 1.177526 1.713676 14 6 0 0.787106 -0.784535 1.413533 15 1 0 -0.189257 -1.189903 1.701022 16 1 0 1.494507 -1.150766 2.170480 17 6 0 1.190320 1.363104 0.081123 18 1 0 1.080210 2.443099 -0.006139 19 6 0 1.199453 -1.364576 0.076455 20 1 0 1.097008 -2.444580 -0.019324 21 6 0 -2.410562 -0.003156 0.409572 22 1 0 -3.490763 -0.001010 0.210429 23 1 0 -2.227718 -0.010347 1.492706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9130074 1.0134795 0.9486069 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 650.6810967147 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.016513 0.001141 -0.003278 Ang= -1.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488656142 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000888220 -0.000457576 -0.000770294 2 6 0.000008080 -0.000289535 0.000033378 3 1 0.000019880 -0.000022782 0.000001465 4 1 -0.000092023 0.000008570 -0.000064531 5 8 0.000041762 -0.000144552 -0.000020355 6 8 -0.000077991 0.000050653 -0.000238607 7 6 0.000016288 -0.000828228 -0.000081981 8 1 0.000091071 0.000062786 0.000034839 9 6 -0.000042638 0.000726682 0.000036753 10 1 0.000036552 0.000072024 -0.000044143 11 6 0.000078815 -0.000332163 -0.000027877 12 1 0.000077638 -0.000052261 -0.000027856 13 1 0.000035635 -0.000107490 0.000065568 14 6 -0.000200592 0.000324420 0.000065444 15 1 0.000014937 0.000012742 0.000075082 16 1 0.000105674 0.000126238 -0.000016742 17 6 -0.001216975 0.000913867 0.001072434 18 1 0.000170699 0.000034164 -0.000070619 19 6 -0.000046212 -0.000087991 -0.000222527 20 1 0.000041959 -0.000026981 0.000096826 21 6 -0.000010415 -0.000002038 0.000106072 22 1 0.000005715 -0.000022027 -0.000010014 23 1 0.000053920 0.000041479 0.000007684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216975 RMS 0.000317182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001197440 RMS 0.000128957 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03969 0.00006 0.00142 0.00506 0.00610 Eigenvalues --- 0.01342 0.01449 0.01763 0.02029 0.02273 Eigenvalues --- 0.02632 0.02814 0.03149 0.03446 0.03673 Eigenvalues --- 0.03878 0.04114 0.04353 0.04478 0.04653 Eigenvalues --- 0.04784 0.05462 0.06782 0.06851 0.07228 Eigenvalues --- 0.07801 0.08229 0.08247 0.08543 0.08947 Eigenvalues --- 0.09992 0.10157 0.10763 0.11450 0.11571 Eigenvalues --- 0.11663 0.13158 0.15446 0.18560 0.18588 Eigenvalues --- 0.23571 0.24290 0.26513 0.26864 0.28150 Eigenvalues --- 0.30640 0.31134 0.32411 0.32499 0.32636 Eigenvalues --- 0.32873 0.33449 0.33705 0.34139 0.35073 Eigenvalues --- 0.35124 0.35158 0.35771 0.35804 0.35855 Eigenvalues --- 0.35903 0.40528 0.48136 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 D18 1 -0.59955 -0.56853 -0.15641 0.14474 0.13302 R11 D23 D36 D6 D12 1 0.13047 -0.12268 -0.11695 0.11074 -0.11052 RFO step: Lambda0=6.023127157D-08 Lambda=-1.56269118D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04880171 RMS(Int)= 0.01130999 Iteration 2 RMS(Cart)= 0.01556055 RMS(Int)= 0.00184259 Iteration 3 RMS(Cart)= 0.00031600 RMS(Int)= 0.00181886 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00181886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65965 0.00003 0.00000 0.00221 0.00325 2.66290 R2 2.05660 0.00000 0.00000 -0.00056 -0.00056 2.05603 R3 2.61756 0.00120 0.00000 0.02197 0.02244 2.64000 R4 2.05660 0.00000 0.00000 0.00018 0.00018 2.05678 R5 2.62024 -0.00006 0.00000 -0.00366 -0.00314 2.61709 R6 2.63151 0.00004 0.00000 -0.00428 -0.00396 2.62755 R7 2.69180 -0.00004 0.00000 0.00176 0.00134 2.69314 R8 2.63277 -0.00003 0.00000 0.00391 0.00396 2.63673 R9 2.69153 -0.00005 0.00000 -0.00359 -0.00411 2.68742 R10 2.03599 0.00003 0.00000 -0.00057 -0.00057 2.03542 R11 2.62669 -0.00043 0.00000 -0.00337 -0.00305 2.62364 R12 4.36216 0.00008 0.00000 -0.04356 -0.04365 4.31851 R13 2.03573 0.00000 0.00000 -0.00238 -0.00238 2.03335 R14 4.38569 0.00002 0.00000 0.06128 0.06121 4.44690 R15 2.07645 0.00002 0.00000 0.00061 0.00061 2.07707 R16 2.07025 -0.00005 0.00000 -0.00093 -0.00093 2.06932 R17 2.94578 -0.00026 0.00000 -0.00274 -0.00351 2.94227 R18 2.86378 0.00002 0.00000 -0.00188 -0.00211 2.86167 R19 2.07031 0.00000 0.00000 0.00020 0.00020 2.07051 R20 2.07656 0.00002 0.00000 0.00102 0.00102 2.07758 R21 2.86233 0.00024 0.00000 -0.00137 -0.00173 2.86060 R22 2.05809 0.00002 0.00000 -0.00013 -0.00013 2.05796 R23 2.05805 0.00001 0.00000 -0.00027 -0.00027 2.05778 R24 2.07569 0.00000 0.00000 -0.00805 -0.00805 2.06763 R25 2.07583 0.00002 0.00000 0.00290 0.00290 2.07873 A1 2.09081 0.00006 0.00000 -0.00026 -0.00008 2.09072 A2 2.06664 -0.00017 0.00000 -0.00310 -0.00349 2.06315 A3 2.09988 0.00011 0.00000 -0.00023 -0.00013 2.09975 A4 2.09082 -0.00002 0.00000 -0.00095 -0.00077 2.09005 A5 2.06792 0.00005 0.00000 0.00396 0.00365 2.07157 A6 2.09917 -0.00004 0.00000 -0.00278 -0.00262 2.09655 A7 1.86707 0.00000 0.00000 -0.01666 -0.02846 1.83861 A8 1.86716 0.00002 0.00000 -0.01201 -0.02473 1.84243 A9 1.99486 -0.00007 0.00000 -0.01954 -0.01827 1.97659 A10 1.90181 0.00004 0.00000 -0.00858 -0.01263 1.88917 A11 1.86137 -0.00010 0.00000 0.05534 0.05703 1.91840 A12 2.21645 0.00004 0.00000 -0.00611 -0.00542 2.21103 A13 1.54944 0.00000 0.00000 -0.00451 -0.00482 1.54463 A14 1.86613 0.00006 0.00000 0.00940 0.00933 1.87546 A15 1.90264 0.00004 0.00000 0.00377 0.00070 1.90334 A16 1.99537 -0.00002 0.00000 -0.00156 0.00033 1.99570 A17 1.86278 -0.00008 0.00000 0.03401 0.03583 1.89861 A18 2.22044 0.00001 0.00000 0.00627 0.00688 2.22732 A19 1.86177 0.00010 0.00000 -0.00681 -0.00693 1.85484 A20 1.54425 -0.00009 0.00000 -0.03655 -0.03695 1.50730 A21 1.84456 0.00003 0.00000 -0.00037 -0.00032 1.84424 A22 1.90828 0.00000 0.00000 -0.00383 -0.00378 1.90450 A23 1.87986 -0.00002 0.00000 -0.00998 -0.01002 1.86984 A24 1.94905 -0.00012 0.00000 0.00072 0.00050 1.94955 A25 1.90971 0.00007 0.00000 0.01111 0.01104 1.92075 A26 1.96708 0.00005 0.00000 0.00170 0.00183 1.96891 A27 1.94851 -0.00011 0.00000 0.00507 0.00489 1.95340 A28 1.90898 -0.00005 0.00000 -0.00608 -0.00595 1.90303 A29 1.96654 0.00012 0.00000 0.00459 0.00464 1.97118 A30 1.84381 0.00004 0.00000 -0.00434 -0.00432 1.83949 A31 1.90982 0.00005 0.00000 0.00109 0.00105 1.91086 A32 1.88094 -0.00007 0.00000 -0.00118 -0.00121 1.87973 A33 1.73234 -0.00021 0.00000 -0.00717 -0.00765 1.72469 A34 2.09951 -0.00013 0.00000 -0.01387 -0.01406 2.08544 A35 2.08202 -0.00003 0.00000 -0.01135 -0.01090 2.07112 A36 1.63501 0.00014 0.00000 0.03651 0.03712 1.67214 A37 1.73539 0.00011 0.00000 0.00958 0.00934 1.74473 A38 2.01418 0.00015 0.00000 0.00873 0.00765 2.02184 A39 1.72754 -0.00004 0.00000 -0.03613 -0.03649 1.69105 A40 2.10051 0.00004 0.00000 0.00443 0.00426 2.10477 A41 2.08017 -0.00009 0.00000 0.00513 0.00547 2.08565 A42 1.63032 0.00003 0.00000 0.01106 0.01146 1.64178 A43 1.74009 0.00007 0.00000 0.00395 0.00397 1.74406 A44 2.01726 0.00003 0.00000 0.00022 -0.00026 2.01701 A45 1.87516 -0.00010 0.00000 -0.00881 -0.01900 1.85616 A46 1.91623 -0.00002 0.00000 -0.00247 0.00024 1.91647 A47 1.91730 0.00007 0.00000 0.00209 0.00443 1.92173 A48 1.91645 0.00004 0.00000 0.00060 0.00349 1.91994 A49 1.91786 -0.00002 0.00000 0.00373 0.00585 1.92371 A50 1.92034 0.00003 0.00000 0.00457 0.00440 1.92475 D1 0.00278 -0.00002 0.00000 -0.00676 -0.00679 -0.00401 D2 -2.89993 -0.00001 0.00000 -0.00743 -0.00765 -2.90757 D3 2.90284 -0.00004 0.00000 -0.02325 -0.02319 2.87965 D4 0.00013 -0.00003 0.00000 -0.02393 -0.02405 -0.02391 D5 -1.14031 0.00002 0.00000 -0.00841 -0.00881 -1.14912 D6 0.60182 0.00003 0.00000 0.02683 0.02665 0.62848 D7 -2.99675 0.00003 0.00000 -0.01152 -0.01155 -3.00830 D8 1.75845 -0.00001 0.00000 -0.02500 -0.02529 1.73316 D9 -2.78260 -0.00001 0.00000 0.01024 0.01017 -2.77243 D10 -0.09799 0.00000 0.00000 -0.02811 -0.02803 -0.12602 D11 1.13480 0.00004 0.00000 0.01714 0.01742 1.15222 D12 -0.59905 0.00002 0.00000 0.02525 0.02540 -0.57364 D13 2.99321 0.00006 0.00000 0.00080 0.00100 2.99421 D14 -1.76672 0.00004 0.00000 0.01620 0.01629 -1.75044 D15 2.78261 0.00002 0.00000 0.02431 0.02428 2.80689 D16 0.09168 0.00007 0.00000 -0.00014 -0.00012 0.09156 D17 -0.08545 0.00002 0.00000 -0.14964 -0.14854 -0.23399 D18 -2.68747 -0.00003 0.00000 -0.16418 -0.16254 -2.85001 D19 1.91926 0.00012 0.00000 -0.13807 -0.13728 1.78198 D20 0.13560 0.00002 0.00000 0.25593 0.25495 0.39054 D21 2.21902 0.00000 0.00000 0.25005 0.24820 2.46722 D22 -1.95013 0.00007 0.00000 0.25547 0.25667 -1.69346 D23 2.67645 0.00011 0.00000 0.12574 0.12503 2.80148 D24 0.08348 0.00008 0.00000 0.17616 0.17487 0.25836 D25 -1.92517 0.00004 0.00000 0.14066 0.13995 -1.78521 D26 -0.13485 -0.00006 0.00000 -0.26620 -0.26567 -0.40053 D27 -2.21814 0.00000 0.00000 -0.25836 -0.25679 -2.47493 D28 1.95052 -0.00005 0.00000 -0.26679 -0.26833 1.68218 D29 0.00124 -0.00006 0.00000 -0.01653 -0.01615 -0.01490 D30 2.51436 -0.00002 0.00000 -0.00286 -0.00279 2.51157 D31 -2.00412 -0.00004 0.00000 -0.05449 -0.05472 -2.05884 D32 -2.50293 -0.00005 0.00000 0.04768 0.04807 -2.45487 D33 0.01018 -0.00001 0.00000 0.06135 0.06142 0.07160 D34 1.77489 -0.00004 0.00000 0.00972 0.00950 1.78439 D35 2.00682 -0.00013 0.00000 0.04872 0.04931 2.05613 D36 -1.76326 -0.00008 0.00000 0.06240 0.06267 -1.70059 D37 0.00145 -0.00011 0.00000 0.01077 0.01074 0.01219 D38 3.01796 0.00007 0.00000 0.01807 0.01612 3.03409 D39 0.89726 0.00021 0.00000 0.02517 0.02332 0.92058 D40 -1.13634 0.00001 0.00000 0.00679 0.00506 -1.13129 D41 -1.25747 -0.00001 0.00000 0.00253 0.00219 -1.25528 D42 2.90501 0.00013 0.00000 0.00963 0.00939 2.91440 D43 0.87141 -0.00007 0.00000 -0.00875 -0.00888 0.86253 D44 0.98538 0.00004 0.00000 -0.00365 -0.00341 0.98197 D45 -1.13533 0.00018 0.00000 0.00345 0.00379 -1.13153 D46 3.11426 -0.00002 0.00000 -0.01493 -0.01447 3.09979 D47 -3.01789 -0.00019 0.00000 -0.03948 -0.03745 -3.05534 D48 -0.89804 -0.00015 0.00000 -0.03850 -0.03667 -0.93471 D49 1.13841 -0.00010 0.00000 -0.03522 -0.03371 1.10471 D50 -0.98578 -0.00014 0.00000 -0.02198 -0.02248 -1.00826 D51 1.13408 -0.00010 0.00000 -0.02101 -0.02170 1.11237 D52 -3.11266 -0.00005 0.00000 -0.01773 -0.01873 -3.13139 D53 1.25851 -0.00014 0.00000 -0.02994 -0.02905 1.22946 D54 -2.90482 -0.00009 0.00000 -0.02896 -0.02827 -2.93309 D55 -0.86837 -0.00005 0.00000 -0.02568 -0.02530 -0.89367 D56 2.04151 -0.00003 0.00000 0.03878 0.03876 2.08027 D57 0.00726 0.00001 0.00000 0.04488 0.04487 0.05214 D58 -2.08430 0.00005 0.00000 0.04756 0.04748 -2.03682 D59 0.00646 0.00000 0.00000 0.04119 0.04119 0.04765 D60 -2.02779 0.00005 0.00000 0.04729 0.04730 -1.98048 D61 2.16383 0.00008 0.00000 0.04998 0.04992 2.21375 D62 -2.15160 -0.00003 0.00000 0.02468 0.02476 -2.12683 D63 2.09734 0.00001 0.00000 0.03077 0.03088 2.12821 D64 0.00577 0.00005 0.00000 0.03346 0.03349 0.03926 D65 1.53286 0.00000 0.00000 -0.04234 -0.04211 1.49075 D66 -2.95338 -0.00018 0.00000 -0.03112 -0.03155 -2.98493 D67 -1.16864 0.00004 0.00000 -0.00066 -0.00052 -1.16916 D68 -2.75326 0.00006 0.00000 -0.04242 -0.04226 -2.79552 D69 -0.95631 -0.00013 0.00000 -0.03120 -0.03169 -0.98800 D70 0.82843 0.00010 0.00000 -0.00074 -0.00066 0.82776 D71 -0.57356 -0.00001 0.00000 -0.03186 -0.03181 -0.60537 D72 1.22339 -0.00019 0.00000 -0.02064 -0.02124 1.20215 D73 3.00813 0.00003 0.00000 0.00982 0.00979 3.01791 D74 0.56366 0.00009 0.00000 -0.02895 -0.02884 0.53482 D75 -1.22497 0.00011 0.00000 0.00586 0.00621 -1.21875 D76 -3.01313 0.00001 0.00000 -0.00418 -0.00399 -3.01712 D77 2.74234 0.00007 0.00000 -0.01822 -0.01827 2.72408 D78 0.95372 0.00009 0.00000 0.01658 0.01679 0.97050 D79 -0.83445 0.00000 0.00000 0.00655 0.00658 -0.82787 D80 -1.54403 0.00011 0.00000 -0.02341 -0.02346 -1.56749 D81 2.95053 0.00014 0.00000 0.01140 0.01159 2.96212 D82 1.16237 0.00004 0.00000 0.00137 0.00139 1.16375 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.471624 0.001800 NO RMS Displacement 0.061711 0.001200 NO Predicted change in Energy=-1.260311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.089151 0.703321 -0.733433 2 6 0 2.092438 -0.705820 -0.730918 3 1 0 2.612199 1.243681 -1.519684 4 1 0 2.615244 -1.246110 -1.517923 5 8 0 -1.861052 -1.139305 -0.267342 6 8 0 -1.865894 1.139668 -0.239403 7 6 0 -0.756582 0.707738 -0.967225 8 1 0 -0.501710 1.363331 -1.782931 9 6 0 -0.765773 -0.680403 -0.990593 10 1 0 -0.465114 -1.325676 -1.797446 11 6 0 0.810685 0.777278 1.431657 12 1 0 1.565282 1.133131 2.147237 13 1 0 -0.143308 1.187002 1.779691 14 6 0 0.802617 -0.779684 1.431104 15 1 0 -0.170141 -1.183814 1.732615 16 1 0 1.515723 -1.142226 2.185251 17 6 0 1.165462 1.362998 0.081005 18 1 0 1.069303 2.444144 -0.007642 19 6 0 1.203507 -1.371316 0.096658 20 1 0 1.096498 -2.451531 0.010355 21 6 0 -2.335264 -0.007646 0.457580 22 1 0 -3.429219 -0.011948 0.477510 23 1 0 -1.935210 -0.020130 1.482196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409146 0.000000 3 H 1.088007 2.166300 0.000000 4 H 2.166213 1.088401 2.489793 0.000000 5 O 4.383676 4.004110 5.220819 4.648934 0.000000 6 O 4.009594 4.394975 4.658675 5.235184 2.279149 7 C 2.855324 3.189185 3.455594 3.935734 2.263020 8 H 2.872215 3.481051 3.127306 4.073673 3.226145 9 C 3.182988 2.870095 3.923357 3.468339 1.390439 10 H 3.431213 2.839503 4.018532 3.094038 2.079566 11 C 2.515464 2.918767 3.489040 4.006314 3.701090 12 H 2.959296 3.455923 3.815044 4.494063 4.768010 13 H 3.396118 3.858042 4.299059 4.940031 3.542978 14 C 2.922276 2.518617 4.009457 3.492839 3.179493 15 H 3.840192 3.378866 4.920529 4.281151 2.619349 16 H 3.500512 3.004512 4.541074 3.864355 4.173468 17 C 1.397027 2.408009 2.160900 3.386131 3.942417 18 H 2.144138 3.390015 2.471419 4.276547 4.636327 19 C 2.403650 1.384907 3.381595 2.148383 3.094809 20 H 3.389937 2.142170 4.277027 2.468859 3.247484 21 C 4.636749 4.637296 5.472914 5.472105 1.425146 22 H 5.694770 5.694774 6.485686 6.483860 2.069996 23 H 4.650578 4.646503 5.593517 5.586624 2.078205 6 7 8 9 10 6 O 0.000000 7 C 1.395300 0.000000 8 H 2.072077 1.077097 0.000000 9 C 2.255485 1.388368 2.207799 0.000000 10 H 3.235367 2.215625 2.689295 1.076004 0.000000 11 C 3.176137 2.866321 3.521281 3.236874 4.059210 12 H 4.179600 3.907925 4.446534 4.309141 5.072353 13 H 2.654483 2.855056 3.584943 3.398402 4.383266 14 C 3.687202 3.224207 4.077230 2.886922 3.511237 15 H 3.487550 3.348286 4.353958 2.832678 3.545204 16 H 4.745664 4.303934 5.108260 3.937574 4.451882 17 C 3.056412 2.285257 2.500743 3.008899 3.662830 18 H 3.220365 2.696249 2.605357 3.754529 4.446277 19 C 3.979849 3.048977 3.730806 2.353197 2.524680 20 H 4.662066 3.790851 4.508139 2.758051 2.640896 21 C 1.422119 2.243676 3.203341 2.238998 3.212446 22 H 2.069823 3.122210 3.946048 3.113857 3.960710 23 H 2.076978 2.814004 3.824911 2.813935 3.823831 11 12 13 14 15 11 C 0.000000 12 H 1.099136 0.000000 13 H 1.095037 1.748506 0.000000 14 C 1.556983 2.180222 2.210010 0.000000 15 H 2.213251 2.924353 2.371436 1.095668 0.000000 16 H 2.179330 2.276215 2.888282 1.099407 1.746066 17 C 1.514330 2.117076 2.151601 2.558420 3.316309 18 H 2.217411 2.570652 2.499078 3.540365 4.210321 19 C 2.559880 3.256994 3.345370 1.513765 2.144393 20 H 3.539350 4.199503 4.231618 2.213586 2.485490 21 C 3.385547 4.401201 2.824860 3.374921 2.774318 22 H 4.417020 5.389270 3.732341 4.405360 3.683768 23 H 2.859782 3.745094 2.180959 2.841695 2.128929 16 17 18 19 20 16 H 0.000000 17 C 3.290393 0.000000 18 H 4.227307 1.089028 0.000000 19 C 2.124190 2.734623 3.819244 0.000000 20 H 2.572975 3.815806 4.895784 1.088928 0.000000 21 C 4.370609 3.778301 4.221230 3.809561 4.236694 22 H 5.352230 4.812357 5.148249 4.843044 5.162549 23 H 3.696258 3.672948 4.161654 3.687405 4.155632 21 22 23 21 C 0.000000 22 H 1.094145 0.000000 23 H 1.100017 1.800424 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 2.076167 0.716216 -0.757253 2 6 0 2.084308 -0.692878 -0.766257 3 1 0 2.584239 1.264763 -1.547643 4 1 0 2.595816 -1.224934 -1.566190 5 8 0 -1.859436 -1.144127 -0.240754 6 8 0 -1.871598 1.134515 -0.194198 7 6 0 -0.773055 0.712419 -0.943798 8 1 0 -0.534002 1.375481 -1.758256 9 6 0 -0.777891 -0.675512 -0.978304 10 1 0 -0.488469 -1.313174 -1.795253 11 6 0 0.833581 0.768142 1.429262 12 1 0 1.598736 1.120880 2.135106 13 1 0 -0.115896 1.171652 1.796382 14 6 0 0.830823 -0.788784 1.416175 15 1 0 -0.135409 -1.198787 1.730472 16 1 0 1.557587 -1.154872 2.155424 17 6 0 1.163880 1.366009 0.077724 18 1 0 1.062570 2.447488 -0.000518 19 6 0 1.211518 -1.368190 0.070498 20 1 0 1.106782 -2.448045 -0.022805 21 6 0 -2.325409 -0.020051 0.501112 22 1 0 -3.418861 -0.028398 0.539136 23 1 0 -1.908356 -0.039392 1.518820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8904535 1.0096789 0.9524407 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 650.1876230414 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.003782 -0.010579 -0.001735 Ang= -1.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487660676 A.U. after 12 cycles NFock= 12 Conv=0.82D-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 -0.005091631 0.001742259 0.003513811 2 6 0.000713884 0.001619487 0.000641698 3 1 -0.000010809 0.000123701 0.000088969 4 1 0.000474005 0.000047497 0.000234989 5 8 0.000691997 -0.000011846 0.003051089 6 8 0.000203435 0.000946166 0.004214755 7 6 -0.000467186 0.003619196 -0.001790548 8 1 0.000379198 -0.000146170 -0.000323359 9 6 0.001315749 -0.004590613 -0.000704258 10 1 -0.000744739 -0.000059647 -0.000402147 11 6 0.000819059 0.000445002 0.000620375 12 1 -0.000331185 -0.000203200 0.000372565 13 1 -0.000265759 0.000411393 -0.000249237 14 6 0.000850339 -0.000937987 0.000777378 15 1 0.000232531 -0.000077484 -0.000047825 16 1 -0.000025414 -0.000001534 0.000041776 17 6 0.005664674 -0.003579256 -0.005413203 18 1 -0.000794383 -0.000111934 0.000297386 19 6 -0.001159943 0.000386603 -0.000885006 20 1 0.000029001 0.000124855 -0.000270086 21 6 -0.001728681 0.000205171 -0.002173408 22 1 0.000001118 0.000136452 -0.000843050 23 1 -0.000755260 -0.000088110 -0.000752666 ------------------------------------------------------------------- Cartesian Forces: Max 0.005664674 RMS 0.001725792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006118412 RMS 0.000757752 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03970 0.00128 0.00400 0.00516 0.00610 Eigenvalues --- 0.01342 0.01450 0.01763 0.02029 0.02280 Eigenvalues --- 0.02637 0.02816 0.03150 0.03450 0.03678 Eigenvalues --- 0.03879 0.04115 0.04353 0.04483 0.04658 Eigenvalues --- 0.04798 0.05471 0.06784 0.06859 0.07228 Eigenvalues --- 0.07812 0.08226 0.08249 0.08541 0.08965 Eigenvalues --- 0.10000 0.10157 0.10765 0.11453 0.11566 Eigenvalues --- 0.11652 0.13174 0.15452 0.18586 0.18649 Eigenvalues --- 0.23586 0.24289 0.26530 0.26994 0.28265 Eigenvalues --- 0.30740 0.31231 0.32486 0.32555 0.32642 Eigenvalues --- 0.32877 0.33525 0.33707 0.34166 0.35083 Eigenvalues --- 0.35126 0.35160 0.35781 0.35811 0.35860 Eigenvalues --- 0.35905 0.40619 0.48137 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 D18 1 -0.60058 -0.56726 -0.15592 0.14429 0.13188 R11 D23 D36 D12 D6 1 0.13176 -0.12152 -0.11732 -0.11057 0.11056 RFO step: Lambda0=5.512498486D-07 Lambda=-1.88747636D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04242811 RMS(Int)= 0.00224885 Iteration 2 RMS(Cart)= 0.00263769 RMS(Int)= 0.00081872 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00081872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66290 -0.00071 0.00000 -0.00300 -0.00253 2.66037 R2 2.05603 -0.00001 0.00000 0.00046 0.00046 2.05649 R3 2.64000 -0.00612 0.00000 -0.01962 -0.01940 2.62060 R4 2.05678 0.00003 0.00000 -0.00009 -0.00009 2.05669 R5 2.61709 0.00014 0.00000 0.00201 0.00223 2.61932 R6 2.62755 0.00102 0.00000 0.00283 0.00295 2.63050 R7 2.69314 0.00023 0.00000 -0.00050 -0.00066 2.69247 R8 2.63673 0.00195 0.00000 -0.00123 -0.00120 2.63553 R9 2.68742 -0.00026 0.00000 0.00234 0.00212 2.68953 R10 2.03542 0.00025 0.00000 0.00057 0.00057 2.03599 R11 2.62364 0.00328 0.00000 0.00497 0.00508 2.62871 R12 4.31851 0.00022 0.00000 0.02735 0.02733 4.34584 R13 2.03335 0.00013 0.00000 0.00161 0.00161 2.03497 R14 4.44690 0.00022 0.00000 -0.03239 -0.03244 4.41446 R15 2.07707 -0.00005 0.00000 -0.00046 -0.00046 2.07661 R16 2.06932 0.00031 0.00000 0.00091 0.00091 2.07023 R17 2.94227 0.00016 0.00000 0.00250 0.00217 2.94444 R18 2.86167 0.00067 0.00000 0.00266 0.00256 2.86423 R19 2.07051 -0.00019 0.00000 -0.00022 -0.00022 2.07030 R20 2.07758 0.00001 0.00000 -0.00066 -0.00066 2.07691 R21 2.86060 -0.00019 0.00000 0.00149 0.00134 2.86194 R22 2.05796 -0.00006 0.00000 0.00005 0.00005 2.05801 R23 2.05778 -0.00011 0.00000 0.00010 0.00010 2.05787 R24 2.06763 -0.00002 0.00000 0.00520 0.00520 2.07283 R25 2.07873 -0.00097 0.00000 -0.00274 -0.00274 2.07599 A1 2.09072 -0.00041 0.00000 -0.00044 -0.00037 2.09036 A2 2.06315 0.00116 0.00000 0.00283 0.00265 2.06580 A3 2.09975 -0.00066 0.00000 0.00052 0.00056 2.10030 A4 2.09005 -0.00003 0.00000 -0.00009 0.00000 2.09005 A5 2.07157 -0.00024 0.00000 -0.00199 -0.00214 2.06943 A6 2.09655 0.00027 0.00000 0.00173 0.00181 2.09836 A7 1.83861 0.00037 0.00000 0.02714 0.02171 1.86033 A8 1.84243 0.00005 0.00000 0.02437 0.01863 1.86107 A9 1.97659 0.00023 0.00000 0.01174 0.01230 1.98888 A10 1.88917 -0.00036 0.00000 0.01092 0.00913 1.89830 A11 1.91840 0.00099 0.00000 -0.03625 -0.03540 1.88300 A12 2.21103 0.00020 0.00000 0.00231 0.00261 2.21364 A13 1.54463 -0.00039 0.00000 0.00162 0.00147 1.54610 A14 1.87546 -0.00052 0.00000 -0.00603 -0.00604 1.86942 A15 1.90334 -0.00055 0.00000 0.00081 -0.00058 1.90275 A16 1.99570 0.00020 0.00000 -0.00039 0.00044 1.99613 A17 1.89861 0.00108 0.00000 -0.02105 -0.02020 1.87841 A18 2.22732 0.00004 0.00000 -0.00529 -0.00499 2.22233 A19 1.85484 -0.00064 0.00000 0.00309 0.00303 1.85788 A20 1.50730 0.00028 0.00000 0.02301 0.02288 1.53018 A21 1.84424 -0.00006 0.00000 0.00039 0.00042 1.84466 A22 1.90450 -0.00019 0.00000 0.00126 0.00127 1.90577 A23 1.86984 0.00028 0.00000 0.00632 0.00629 1.87613 A24 1.94955 0.00027 0.00000 0.00025 0.00015 1.94970 A25 1.92075 -0.00024 0.00000 -0.00687 -0.00690 1.91385 A26 1.96891 -0.00005 0.00000 -0.00087 -0.00077 1.96813 A27 1.95340 0.00046 0.00000 -0.00255 -0.00264 1.95076 A28 1.90303 -0.00002 0.00000 0.00325 0.00330 1.90633 A29 1.97118 -0.00061 0.00000 -0.00414 -0.00409 1.96709 A30 1.83949 -0.00013 0.00000 0.00305 0.00306 1.84255 A31 1.91086 -0.00011 0.00000 -0.00043 -0.00046 1.91040 A32 1.87973 0.00044 0.00000 0.00154 0.00152 1.88125 A33 1.72469 0.00028 0.00000 0.00460 0.00437 1.72906 A34 2.08544 0.00012 0.00000 0.00832 0.00825 2.09370 A35 2.07112 0.00025 0.00000 0.00849 0.00870 2.07982 A36 1.67214 0.00053 0.00000 -0.01969 -0.01943 1.65271 A37 1.74473 -0.00066 0.00000 -0.00899 -0.00908 1.73565 A38 2.02184 -0.00046 0.00000 -0.00555 -0.00601 2.01582 A39 1.69105 -0.00029 0.00000 0.02369 0.02350 1.71455 A40 2.10477 -0.00065 0.00000 -0.00296 -0.00302 2.10175 A41 2.08565 0.00063 0.00000 -0.00388 -0.00373 2.08192 A42 1.64178 0.00104 0.00000 -0.00771 -0.00754 1.63424 A43 1.74406 -0.00040 0.00000 -0.00227 -0.00224 1.74183 A44 2.01701 -0.00013 0.00000 0.00086 0.00064 2.01764 A45 1.85616 0.00123 0.00000 0.02056 0.01602 1.87217 A46 1.91647 0.00008 0.00000 -0.00150 -0.00042 1.91605 A47 1.92173 -0.00077 0.00000 -0.00641 -0.00525 1.91648 A48 1.91994 -0.00026 0.00000 -0.00397 -0.00278 1.91715 A49 1.92371 -0.00047 0.00000 -0.00639 -0.00536 1.91834 A50 1.92475 0.00022 0.00000 -0.00164 -0.00174 1.92300 D1 -0.00401 0.00003 0.00000 0.00486 0.00485 0.00084 D2 -2.90757 0.00000 0.00000 0.00627 0.00619 -2.90139 D3 2.87965 0.00036 0.00000 0.01738 0.01740 2.89705 D4 -0.02391 0.00033 0.00000 0.01878 0.01874 -0.00518 D5 -1.14912 -0.00074 0.00000 0.00137 0.00120 -1.14793 D6 0.62848 0.00010 0.00000 -0.01679 -0.01685 0.61162 D7 -3.00830 -0.00021 0.00000 0.00643 0.00643 -3.00187 D8 1.73316 -0.00037 0.00000 0.01380 0.01368 1.74684 D9 -2.77243 0.00047 0.00000 -0.00435 -0.00437 -2.77680 D10 -0.12602 0.00016 0.00000 0.01887 0.01891 -0.10711 D11 1.15222 0.00027 0.00000 -0.01380 -0.01369 1.13852 D12 -0.57364 -0.00064 0.00000 -0.01867 -0.01860 -0.59225 D13 2.99421 -0.00020 0.00000 -0.00288 -0.00281 2.99140 D14 -1.75044 0.00029 0.00000 -0.01213 -0.01210 -1.76253 D15 2.80689 -0.00062 0.00000 -0.01700 -0.01700 2.78988 D16 0.09156 -0.00018 0.00000 -0.00121 -0.00121 0.09035 D17 -0.23399 0.00082 0.00000 0.09930 0.09966 -0.13433 D18 -2.85001 0.00128 0.00000 0.10836 0.10898 -2.74102 D19 1.78198 0.00036 0.00000 0.09194 0.09209 1.87407 D20 0.39054 -0.00119 0.00000 -0.16818 -0.16843 0.22211 D21 2.46722 -0.00076 0.00000 -0.16191 -0.16269 2.30452 D22 -1.69346 -0.00093 0.00000 -0.16909 -0.16852 -1.86197 D23 2.80148 -0.00111 0.00000 -0.08103 -0.08126 2.72021 D24 0.25836 -0.00127 0.00000 -0.11266 -0.11315 0.14520 D25 -1.78521 -0.00099 0.00000 -0.09157 -0.09171 -1.87692 D26 -0.40053 0.00147 0.00000 0.17432 0.17429 -0.22624 D27 -2.47493 0.00081 0.00000 0.16637 0.16699 -2.30794 D28 1.68218 0.00102 0.00000 0.17525 0.17447 1.85665 D29 -0.01490 0.00029 0.00000 0.00798 0.00815 -0.00675 D30 2.51157 -0.00021 0.00000 -0.00030 -0.00032 2.51125 D31 -2.05884 -0.00035 0.00000 0.03059 0.03047 -2.02837 D32 -2.45487 0.00015 0.00000 -0.03403 -0.03382 -2.48868 D33 0.07160 -0.00036 0.00000 -0.04232 -0.04228 0.02932 D34 1.78439 -0.00050 0.00000 -0.01142 -0.01150 1.77288 D35 2.05613 0.00099 0.00000 -0.03231 -0.03201 2.02411 D36 -1.70059 0.00048 0.00000 -0.04060 -0.04048 -1.74107 D37 0.01219 0.00034 0.00000 -0.00970 -0.00970 0.00249 D38 3.03409 -0.00014 0.00000 -0.00405 -0.00494 3.02914 D39 0.92058 -0.00045 0.00000 -0.00885 -0.00969 0.91089 D40 -1.13129 0.00002 0.00000 0.00371 0.00291 -1.12838 D41 -1.25528 0.00009 0.00000 0.00429 0.00415 -1.25113 D42 2.91440 -0.00022 0.00000 -0.00051 -0.00059 2.91380 D43 0.86253 0.00025 0.00000 0.01204 0.01200 0.87453 D44 0.98197 0.00005 0.00000 0.00609 0.00621 0.98818 D45 -1.13153 -0.00027 0.00000 0.00128 0.00146 -1.13007 D46 3.09979 0.00021 0.00000 0.01384 0.01406 3.11384 D47 -3.05534 0.00109 0.00000 0.02642 0.02735 -3.02799 D48 -0.93471 0.00058 0.00000 0.02570 0.02655 -0.90816 D49 1.10471 0.00062 0.00000 0.02441 0.02512 1.12983 D50 -1.00826 0.00066 0.00000 0.01840 0.01820 -0.99006 D51 1.11237 0.00014 0.00000 0.01768 0.01740 1.12977 D52 -3.13139 0.00018 0.00000 0.01639 0.01596 -3.11543 D53 1.22946 0.00069 0.00000 0.02069 0.02105 1.25051 D54 -2.93309 0.00018 0.00000 0.01998 0.02025 -2.91284 D55 -0.89367 0.00022 0.00000 0.01869 0.01882 -0.87486 D56 2.08027 -0.00014 0.00000 -0.01806 -0.01807 2.06220 D57 0.05214 -0.00024 0.00000 -0.02232 -0.02232 0.02982 D58 -2.03682 -0.00039 0.00000 -0.02383 -0.02387 -2.06069 D59 0.04765 -0.00010 0.00000 -0.01946 -0.01946 0.02819 D60 -1.98048 -0.00020 0.00000 -0.02372 -0.02370 -2.00419 D61 2.21375 -0.00035 0.00000 -0.02523 -0.02526 2.18849 D62 -2.12683 0.00005 0.00000 -0.00984 -0.00980 -2.13664 D63 2.12821 -0.00005 0.00000 -0.01410 -0.01405 2.11416 D64 0.03926 -0.00020 0.00000 -0.01561 -0.01560 0.02366 D65 1.49075 -0.00030 0.00000 0.02029 0.02038 1.51113 D66 -2.98493 0.00038 0.00000 0.01577 0.01559 -2.96934 D67 -1.16916 -0.00019 0.00000 -0.00602 -0.00595 -1.17511 D68 -2.79552 -0.00035 0.00000 0.02071 0.02076 -2.77475 D69 -0.98800 0.00033 0.00000 0.01618 0.01597 -0.97204 D70 0.82776 -0.00024 0.00000 -0.00561 -0.00557 0.82220 D71 -0.60537 -0.00022 0.00000 0.01506 0.01507 -0.59030 D72 1.20215 0.00046 0.00000 0.01053 0.01027 1.21242 D73 3.01791 -0.00011 0.00000 -0.01126 -0.01127 3.00665 D74 0.53482 -0.00004 0.00000 0.01512 0.01516 0.54998 D75 -1.21875 -0.00022 0.00000 -0.00745 -0.00727 -1.22603 D76 -3.01712 -0.00028 0.00000 -0.00114 -0.00106 -3.01818 D77 2.72408 0.00004 0.00000 0.00840 0.00837 2.73244 D78 0.97050 -0.00014 0.00000 -0.01418 -0.01407 0.95643 D79 -0.82787 -0.00020 0.00000 -0.00786 -0.00785 -0.83572 D80 -1.56749 0.00007 0.00000 0.01258 0.01254 -1.55495 D81 2.96212 -0.00011 0.00000 -0.00999 -0.00989 2.95223 D82 1.16375 -0.00017 0.00000 -0.00368 -0.00368 1.16008 Item Value Threshold Converged? Maximum Force 0.006118 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.325594 0.001800 NO RMS Displacement 0.041889 0.001200 NO Predicted change in Energy=-1.186636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.101058 0.707895 -0.742455 2 6 0 2.109934 -0.699881 -0.740902 3 1 0 2.623823 1.250649 -1.527579 4 1 0 2.640315 -1.237489 -1.524602 5 8 0 -1.825498 -1.145170 -0.183541 6 8 0 -1.824852 1.148164 -0.172080 7 6 0 -0.757901 0.700486 -0.950727 8 1 0 -0.514038 1.351100 -1.774148 9 6 0 -0.763695 -0.690523 -0.960415 10 1 0 -0.502947 -1.338940 -1.779675 11 6 0 0.827210 0.774532 1.423792 12 1 0 1.569079 1.132607 2.151104 13 1 0 -0.133921 1.182132 1.755828 14 6 0 0.822629 -0.783589 1.421642 15 1 0 -0.149471 -1.187480 1.725180 16 1 0 1.540339 -1.148619 2.169685 17 6 0 1.191356 1.361838 0.074804 18 1 0 1.081170 2.441862 -0.011482 19 6 0 1.215016 -1.367488 0.080474 20 1 0 1.112191 -2.447763 -0.010679 21 6 0 -2.377247 -0.000574 0.461064 22 1 0 -3.468200 -0.000154 0.347050 23 1 0 -2.107507 -0.006914 1.525982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407805 0.000000 3 H 1.088248 2.165065 0.000000 4 H 2.164965 1.088353 2.488194 0.000000 5 O 4.377680 3.999570 5.229039 4.663738 0.000000 6 O 3.991482 4.384218 4.651730 5.240073 2.293362 7 C 2.866545 3.198364 3.474406 3.953853 2.266006 8 H 2.883892 3.487026 3.149137 4.088155 3.237486 9 C 3.195293 2.882016 3.945264 3.493532 1.391999 10 H 3.470764 2.883503 4.067704 3.155226 2.081906 11 C 2.513912 2.916363 3.487850 4.003574 3.647689 12 H 2.972552 3.466156 3.828724 4.502856 4.707652 13 H 3.385476 3.848443 4.288427 4.930737 3.469714 14 C 2.922709 2.518086 4.010029 3.491470 3.117680 15 H 3.840123 3.379973 4.920982 4.283280 2.540487 16 H 3.498802 2.999554 4.538743 3.855594 4.106890 17 C 1.386763 2.399968 2.152198 3.378473 3.931060 18 H 2.140359 3.385404 2.469275 4.272949 4.620078 19 C 2.401978 1.386086 3.380120 2.150499 3.060042 20 H 3.386965 2.140983 4.273671 2.468175 3.218175 21 C 4.691013 4.697717 5.525483 5.536132 1.424795 22 H 5.718828 5.726154 6.495498 6.507537 2.071487 23 H 4.834126 4.837951 5.769851 5.776000 2.073070 6 7 8 9 10 6 O 0.000000 7 C 1.394665 0.000000 8 H 2.079912 1.077399 0.000000 9 C 2.264574 1.391055 2.211948 0.000000 10 H 3.243066 2.216172 2.690069 1.076857 0.000000 11 C 3.117665 2.855941 3.515422 3.218976 4.061808 12 H 4.112929 3.901656 4.449125 4.295019 5.084571 13 H 2.564611 2.819002 3.554401 3.358783 4.357954 14 C 3.644280 3.213828 4.068986 2.863439 3.509130 15 H 3.444086 3.330928 4.338501 2.799403 3.525889 16 H 4.699317 4.293958 5.101263 3.913560 4.450695 17 C 3.033828 2.299718 2.515374 3.017629 3.688354 18 H 3.185029 2.701251 2.615615 3.757105 4.464348 19 C 3.953870 3.038470 3.717522 2.336029 2.532265 20 H 4.645746 3.780530 4.492861 2.740226 2.639603 21 C 1.423240 2.259850 3.208542 2.258358 3.213275 22 H 2.070924 3.085586 3.879748 3.082275 3.886905 23 H 2.073044 2.907909 3.908222 2.907803 3.908487 11 12 13 14 15 11 C 0.000000 12 H 1.098895 0.000000 13 H 1.095517 1.748973 0.000000 14 C 1.558130 2.181997 2.211499 0.000000 15 H 2.212291 2.918497 2.369861 1.095555 0.000000 16 H 2.182527 2.281483 2.899453 1.099055 1.747727 17 C 1.515684 2.122791 2.148137 2.559842 3.319725 18 H 2.214610 2.574681 2.487318 3.538959 4.207445 19 C 2.557957 3.265477 3.335716 1.514476 2.144594 20 H 3.538659 4.207268 4.224864 2.214693 2.488636 21 C 3.434557 4.440025 2.847406 3.431476 2.823069 22 H 4.495560 5.469181 3.807870 4.492186 3.784567 23 H 3.038694 3.899560 2.315534 3.033118 2.295064 16 17 18 19 20 16 H 0.000000 17 C 3.288269 0.000000 18 H 4.226096 1.089054 0.000000 19 C 2.125686 2.729434 3.812810 0.000000 20 H 2.573922 3.811382 4.889724 1.088979 0.000000 21 C 4.425480 3.839308 4.260217 3.862339 4.288059 22 H 5.452196 4.862160 5.175786 4.886019 5.205645 23 H 3.876161 3.855112 4.304412 3.870376 4.322675 21 22 23 21 C 0.000000 22 H 1.096895 0.000000 23 H 1.098567 1.800392 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 2.094349 0.720676 -0.732055 2 6 0 2.106515 -0.687005 -0.746241 3 1 0 2.619490 1.273400 -1.508589 4 1 0 2.641797 -1.214570 -1.533426 5 8 0 -1.830415 -1.147533 -0.212336 6 8 0 -1.835195 1.145523 -0.175167 7 6 0 -0.763585 0.709055 -0.953779 8 1 0 -0.517416 1.369424 -1.768705 9 6 0 -0.766075 -0.681767 -0.979085 10 1 0 -0.499997 -1.320353 -1.804332 11 6 0 0.810276 0.760085 1.428815 12 1 0 1.547910 1.111676 2.163560 13 1 0 -0.153343 1.161731 1.760896 14 6 0 0.809356 -0.797921 1.409179 15 1 0 -0.163197 -1.207417 1.703616 16 1 0 1.524429 -1.169676 2.156435 17 6 0 1.179321 1.363322 0.088215 18 1 0 1.067008 2.443991 0.013525 19 6 0 1.209350 -1.365834 0.063402 20 1 0 1.109481 -2.445251 -0.040335 21 6 0 -2.387839 -0.011509 0.442468 22 1 0 -3.478248 -0.012308 0.323360 23 1 0 -2.123045 -0.029179 1.508499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9036483 1.0096244 0.9477050 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 650.0759213498 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.001197 0.006154 0.000679 Ang= -0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488607162 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268490 -0.000178261 -0.000330059 2 6 0.000084157 -0.000115425 0.000172762 3 1 -0.000000656 0.000002680 -0.000005067 4 1 0.000039823 -0.000010754 0.000023086 5 8 0.000366950 0.000073353 0.000002711 6 8 0.000587169 -0.000005081 0.000085849 7 6 -0.000438631 -0.000830199 -0.000225185 8 1 0.000020303 -0.000022203 0.000015064 9 6 0.000169499 0.000777512 0.000303963 10 1 -0.000254335 -0.000023741 -0.000042706 11 6 -0.000020194 0.000025712 -0.000008188 12 1 -0.000101998 0.000034617 0.000061652 13 1 -0.000119147 -0.000047796 -0.000101313 14 6 -0.000058681 -0.000053014 -0.000015441 15 1 -0.000103876 0.000017510 0.000037077 16 1 0.000015419 0.000011080 -0.000036118 17 6 -0.000055621 0.000313084 0.000263590 18 1 -0.000097937 -0.000005319 0.000018675 19 6 -0.000160472 0.000113679 -0.000399445 20 1 0.000025902 -0.000002344 -0.000003719 21 6 0.000022170 -0.000065782 -0.000088821 22 1 0.000038368 0.000001879 -0.000107152 23 1 -0.000226704 -0.000011187 0.000378785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830199 RMS 0.000213588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749447 RMS 0.000125581 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03982 0.00123 0.00451 0.00524 0.00599 Eigenvalues --- 0.01350 0.01449 0.01762 0.02031 0.02277 Eigenvalues --- 0.02644 0.02817 0.03154 0.03449 0.03658 Eigenvalues --- 0.03878 0.04115 0.04354 0.04483 0.04662 Eigenvalues --- 0.04791 0.05466 0.06784 0.06856 0.07228 Eigenvalues --- 0.07819 0.08229 0.08254 0.08545 0.08960 Eigenvalues --- 0.10010 0.10159 0.10769 0.11453 0.11575 Eigenvalues --- 0.11660 0.13169 0.15453 0.18591 0.18693 Eigenvalues --- 0.23579 0.24291 0.26529 0.26955 0.28266 Eigenvalues --- 0.30739 0.31285 0.32482 0.32528 0.32640 Eigenvalues --- 0.32876 0.33532 0.33708 0.34174 0.35080 Eigenvalues --- 0.35126 0.35160 0.35783 0.35811 0.35859 Eigenvalues --- 0.35904 0.40592 0.48117 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 D18 1 -0.60401 -0.56333 -0.15581 0.14637 0.13226 R11 D23 D36 D6 D9 1 0.13129 -0.12422 -0.11673 0.11143 0.10988 RFO step: Lambda0=4.313976551D-08 Lambda=-1.08691970D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01380918 RMS(Int)= 0.00014415 Iteration 2 RMS(Cart)= 0.00015812 RMS(Int)= 0.00005104 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66037 0.00007 0.00000 0.00035 0.00040 2.66077 R2 2.05649 0.00000 0.00000 0.00008 0.00008 2.05657 R3 2.62060 0.00045 0.00000 0.00087 0.00089 2.62149 R4 2.05669 0.00001 0.00000 -0.00009 -0.00009 2.05659 R5 2.61932 -0.00002 0.00000 0.00031 0.00035 2.61967 R6 2.63050 -0.00018 0.00000 0.00234 0.00236 2.63286 R7 2.69247 -0.00001 0.00000 -0.00123 -0.00124 2.69123 R8 2.63553 -0.00026 0.00000 -0.00350 -0.00351 2.63203 R9 2.68953 0.00007 0.00000 0.00259 0.00256 2.69209 R10 2.03599 -0.00002 0.00000 -0.00052 -0.00052 2.03547 R11 2.62871 -0.00075 0.00000 -0.00648 -0.00647 2.62225 R12 4.34584 -0.00014 0.00000 0.03637 0.03634 4.38217 R13 2.03497 -0.00002 0.00000 0.00066 0.00066 2.03563 R14 4.41446 -0.00022 0.00000 -0.04492 -0.04490 4.36955 R15 2.07661 -0.00002 0.00000 -0.00005 -0.00005 2.07656 R16 2.07023 0.00006 0.00000 0.00012 0.00012 2.07035 R17 2.94444 -0.00002 0.00000 0.00063 0.00059 2.94503 R18 2.86423 -0.00004 0.00000 -0.00119 -0.00119 2.86304 R19 2.07030 0.00010 0.00000 0.00013 0.00013 2.07043 R20 2.07691 -0.00002 0.00000 -0.00035 -0.00035 2.07656 R21 2.86194 0.00005 0.00000 0.00195 0.00192 2.86387 R22 2.05801 0.00000 0.00000 -0.00004 -0.00004 2.05798 R23 2.05787 0.00000 0.00000 0.00014 0.00014 2.05802 R24 2.07283 -0.00003 0.00000 0.00118 0.00118 2.07401 R25 2.07599 0.00031 0.00000 0.00103 0.00103 2.07703 A1 2.09036 0.00003 0.00000 -0.00004 -0.00002 2.09033 A2 2.06580 -0.00011 0.00000 0.00195 0.00192 2.06772 A3 2.10030 0.00006 0.00000 -0.00132 -0.00131 2.09899 A4 2.09005 0.00000 0.00000 0.00030 0.00030 2.09036 A5 2.06943 -0.00002 0.00000 -0.00243 -0.00243 2.06699 A6 2.09836 0.00001 0.00000 0.00125 0.00125 2.09961 A7 1.86033 0.00003 0.00000 0.00324 0.00302 1.86335 A8 1.86107 0.00004 0.00000 0.00293 0.00266 1.86372 A9 1.98888 0.00001 0.00000 0.00399 0.00390 1.99278 A10 1.89830 0.00011 0.00000 0.00409 0.00393 1.90223 A11 1.88300 -0.00031 0.00000 -0.01428 -0.01425 1.86876 A12 2.21364 -0.00006 0.00000 0.00668 0.00662 2.22026 A13 1.54610 0.00004 0.00000 -0.00424 -0.00418 1.54192 A14 1.86942 0.00012 0.00000 -0.00559 -0.00562 1.86380 A15 1.90275 0.00010 0.00000 -0.00057 -0.00061 1.90214 A16 1.99613 -0.00005 0.00000 -0.00417 -0.00414 1.99199 A17 1.87841 -0.00018 0.00000 -0.00920 -0.00915 1.86926 A18 2.22233 -0.00007 0.00000 -0.00350 -0.00361 2.21872 A19 1.85788 0.00008 0.00000 0.00778 0.00776 1.86563 A20 1.53018 0.00009 0.00000 0.01315 0.01315 1.54333 A21 1.84466 0.00000 0.00000 -0.00074 -0.00075 1.84391 A22 1.90577 0.00002 0.00000 0.00171 0.00175 1.90752 A23 1.87613 0.00005 0.00000 0.00464 0.00466 1.88078 A24 1.94970 -0.00001 0.00000 -0.00071 -0.00071 1.94899 A25 1.91385 -0.00001 0.00000 -0.00354 -0.00350 1.91035 A26 1.96813 -0.00004 0.00000 -0.00105 -0.00115 1.96698 A27 1.95076 -0.00004 0.00000 -0.00165 -0.00162 1.94914 A28 1.90633 -0.00002 0.00000 0.00048 0.00053 1.90685 A29 1.96709 0.00004 0.00000 0.00100 0.00088 1.96797 A30 1.84255 0.00002 0.00000 0.00166 0.00164 1.84418 A31 1.91040 -0.00001 0.00000 0.00082 0.00085 1.91126 A32 1.88125 0.00000 0.00000 -0.00231 -0.00226 1.87899 A33 1.72906 0.00016 0.00000 -0.00127 -0.00127 1.72779 A34 2.09370 0.00008 0.00000 0.00581 0.00568 2.09938 A35 2.07982 0.00001 0.00000 0.00146 0.00145 2.08127 A36 1.65271 -0.00035 0.00000 -0.02088 -0.02083 1.63187 A37 1.73565 0.00006 0.00000 0.00439 0.00439 1.74004 A38 2.01582 -0.00003 0.00000 0.00073 0.00068 2.01650 A39 1.71455 0.00028 0.00000 0.01446 0.01451 1.72907 A40 2.10175 0.00009 0.00000 -0.00423 -0.00435 2.09740 A41 2.08192 -0.00006 0.00000 -0.00011 -0.00013 2.08180 A42 1.63424 -0.00037 0.00000 0.00386 0.00386 1.63810 A43 1.74183 0.00007 0.00000 -0.00367 -0.00368 1.73814 A44 2.01764 -0.00002 0.00000 -0.00217 -0.00217 2.01547 A45 1.87217 -0.00027 0.00000 0.00045 0.00022 1.87240 A46 1.91605 0.00002 0.00000 -0.00016 -0.00011 1.91594 A47 1.91648 0.00016 0.00000 0.00307 0.00314 1.91962 A48 1.91715 0.00000 0.00000 -0.00123 -0.00118 1.91598 A49 1.91834 0.00019 0.00000 0.00038 0.00044 1.91878 A50 1.92300 -0.00010 0.00000 -0.00243 -0.00243 1.92057 D1 0.00084 0.00003 0.00000 -0.00122 -0.00122 -0.00037 D2 -2.90139 0.00008 0.00000 0.00268 0.00264 -2.89875 D3 2.89705 -0.00002 0.00000 0.00125 0.00126 2.89832 D4 -0.00518 0.00004 0.00000 0.00514 0.00512 -0.00005 D5 -1.14793 0.00023 0.00000 0.01243 0.01241 -1.13552 D6 0.61162 -0.00006 0.00000 -0.01153 -0.01158 0.60004 D7 -3.00187 0.00006 0.00000 0.00752 0.00750 -2.99438 D8 1.74684 0.00019 0.00000 0.01510 0.01509 1.76193 D9 -2.77680 -0.00011 0.00000 -0.00886 -0.00890 -2.78569 D10 -0.10711 0.00001 0.00000 0.01019 0.01018 -0.09693 D11 1.13852 -0.00024 0.00000 0.00116 0.00117 1.13969 D12 -0.59225 0.00001 0.00000 -0.01133 -0.01128 -0.60353 D13 2.99140 -0.00001 0.00000 0.00582 0.00587 2.99727 D14 -1.76253 -0.00018 0.00000 0.00521 0.00519 -1.75735 D15 2.78988 0.00006 0.00000 -0.00728 -0.00727 2.78262 D16 0.09035 0.00005 0.00000 0.00986 0.00988 0.10023 D17 -0.13433 -0.00005 0.00000 0.01405 0.01409 -0.12023 D18 -2.74102 0.00000 0.00000 0.02725 0.02731 -2.71371 D19 1.87407 -0.00001 0.00000 0.01804 0.01806 1.89213 D20 0.22211 -0.00003 0.00000 -0.03402 -0.03400 0.18811 D21 2.30452 -0.00018 0.00000 -0.03532 -0.03535 2.26917 D22 -1.86197 -0.00019 0.00000 -0.03646 -0.03643 -1.89840 D23 2.72021 0.00001 0.00000 -0.00958 -0.00960 2.71061 D24 0.14520 -0.00005 0.00000 -0.03198 -0.03203 0.11317 D25 -1.87692 -0.00009 0.00000 -0.01991 -0.01990 -1.89682 D26 -0.22624 0.00006 0.00000 0.04077 0.04074 -0.18550 D27 -2.30794 0.00020 0.00000 0.04138 0.04140 -2.26654 D28 1.85665 0.00021 0.00000 0.04494 0.04490 1.90155 D29 -0.00675 0.00006 0.00000 0.01116 0.01119 0.00444 D30 2.51125 0.00002 0.00000 -0.00430 -0.00424 2.50701 D31 -2.02837 0.00018 0.00000 0.01810 0.01811 -2.01026 D32 -2.48868 -0.00005 0.00000 -0.01363 -0.01367 -2.50235 D33 0.02932 -0.00009 0.00000 -0.02909 -0.02910 0.00022 D34 1.77288 0.00007 0.00000 -0.00670 -0.00675 1.76613 D35 2.02411 -0.00018 0.00000 -0.00648 -0.00648 2.01764 D36 -1.74107 -0.00022 0.00000 -0.02194 -0.02191 -1.76298 D37 0.00249 -0.00006 0.00000 0.00046 0.00044 0.00293 D38 3.02914 -0.00002 0.00000 -0.01115 -0.01117 3.01797 D39 0.91089 -0.00005 0.00000 -0.01195 -0.01200 0.89889 D40 -1.12838 0.00005 0.00000 -0.00871 -0.00874 -1.13712 D41 -1.25113 -0.00003 0.00000 -0.01012 -0.01011 -1.26124 D42 2.91380 -0.00006 0.00000 -0.01092 -0.01094 2.90286 D43 0.87453 0.00004 0.00000 -0.00768 -0.00768 0.86685 D44 0.98818 -0.00006 0.00000 -0.00575 -0.00576 0.98242 D45 -1.13007 -0.00009 0.00000 -0.00655 -0.00659 -1.13666 D46 3.11384 0.00001 0.00000 -0.00331 -0.00333 3.11052 D47 -3.02799 0.00000 0.00000 0.00198 0.00201 -3.02598 D48 -0.90816 0.00006 0.00000 0.00082 0.00085 -0.90731 D49 1.12983 -0.00003 0.00000 -0.00112 -0.00110 1.12872 D50 -0.99006 0.00007 0.00000 0.00073 0.00068 -0.98938 D51 1.12977 0.00013 0.00000 -0.00043 -0.00048 1.12929 D52 -3.11543 0.00004 0.00000 -0.00237 -0.00243 -3.11785 D53 1.25051 0.00004 0.00000 0.00297 0.00303 1.25354 D54 -2.91284 0.00010 0.00000 0.00180 0.00187 -2.91097 D55 -0.87486 0.00001 0.00000 -0.00014 -0.00008 -0.87494 D56 2.06220 -0.00004 0.00000 -0.03789 -0.03788 2.02432 D57 0.02982 -0.00004 0.00000 -0.03926 -0.03926 -0.00944 D58 -2.06069 -0.00006 0.00000 -0.03732 -0.03733 -2.09802 D59 0.02819 -0.00005 0.00000 -0.03762 -0.03762 -0.00943 D60 -2.00419 -0.00004 0.00000 -0.03899 -0.03901 -2.04319 D61 2.18849 -0.00006 0.00000 -0.03705 -0.03707 2.15142 D62 -2.13664 0.00000 0.00000 -0.03158 -0.03156 -2.16820 D63 2.11416 0.00001 0.00000 -0.03294 -0.03295 2.08122 D64 0.02366 -0.00001 0.00000 -0.03100 -0.03101 -0.00736 D65 1.51113 0.00008 0.00000 0.03089 0.03092 1.54204 D66 -2.96934 0.00007 0.00000 0.01791 0.01785 -2.95148 D67 -1.17511 -0.00004 0.00000 0.01239 0.01238 -1.16273 D68 -2.77475 0.00010 0.00000 0.03070 0.03073 -2.74402 D69 -0.97204 0.00009 0.00000 0.01772 0.01767 -0.95436 D70 0.82220 -0.00002 0.00000 0.01220 0.01219 0.83439 D71 -0.59030 0.00005 0.00000 0.02630 0.02631 -0.56400 D72 1.21242 0.00004 0.00000 0.01331 0.01324 1.22566 D73 3.00665 -0.00007 0.00000 0.00779 0.00777 3.01442 D74 0.54998 0.00003 0.00000 0.02605 0.02606 0.57605 D75 -1.22603 -0.00008 0.00000 0.00749 0.00750 -1.21853 D76 -3.01818 0.00004 0.00000 0.01003 0.01006 -3.00812 D77 2.73244 0.00001 0.00000 0.02525 0.02523 2.75768 D78 0.95643 -0.00011 0.00000 0.00668 0.00667 0.96310 D79 -0.83572 0.00001 0.00000 0.00922 0.00923 -0.82649 D80 -1.55495 0.00003 0.00000 0.02639 0.02639 -1.52856 D81 2.95223 -0.00008 0.00000 0.00782 0.00783 2.96005 D82 1.16008 0.00003 0.00000 0.01037 0.01039 1.17047 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.060685 0.001800 NO RMS Displacement 0.013810 0.001200 NO Predicted change in Energy=-5.642286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.113875 0.705579 -0.741175 2 6 0 2.111502 -0.702433 -0.744781 3 1 0 2.644551 1.246995 -1.521958 4 1 0 2.640062 -1.241659 -1.528530 5 8 0 -1.809750 -1.149561 -0.162547 6 8 0 -1.810460 1.144517 -0.150231 7 6 0 -0.760970 0.696157 -0.948642 8 1 0 -0.520132 1.350888 -1.769328 9 6 0 -0.758185 -0.691465 -0.953437 10 1 0 -0.514254 -1.338259 -1.779592 11 6 0 0.819426 0.778660 1.417232 12 1 0 1.539204 1.141977 2.163843 13 1 0 -0.152555 1.180676 1.723714 14 6 0 0.822648 -0.779779 1.414652 15 1 0 -0.144711 -1.187006 1.728929 16 1 0 1.551108 -1.141867 2.153400 17 6 0 1.208380 1.366346 0.076062 18 1 0 1.102373 2.446655 -0.011650 19 6 0 1.204092 -1.362974 0.068878 20 1 0 1.095416 -2.442815 -0.021529 21 6 0 -2.375756 -0.006348 0.470592 22 1 0 -3.464485 -0.006040 0.331971 23 1 0 -2.132539 -0.011565 1.542446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408018 0.000000 3 H 1.088288 2.165275 0.000000 4 H 2.165303 1.088303 2.488667 0.000000 5 O 4.378492 3.989378 5.237583 4.655665 0.000000 6 O 3.992779 4.375670 4.662538 5.234567 2.294111 7 C 2.882337 3.201360 3.497097 3.957073 2.263749 8 H 2.900261 3.491607 3.176036 4.094644 3.239924 9 C 3.200862 2.877284 3.957203 3.490205 1.393250 10 H 3.487499 2.893044 4.089984 3.165766 2.080565 11 C 2.517868 2.921882 3.491311 4.009229 3.623025 12 H 2.993296 3.491341 3.849409 4.530698 4.677471 13 H 3.382027 3.842593 4.285159 4.923770 3.425534 14 C 2.919100 2.516004 4.006348 3.489792 3.090925 15 H 3.845062 3.382979 4.926724 4.285906 2.520206 16 H 3.479702 2.984392 4.517802 3.840884 4.081549 17 C 1.387231 2.401928 2.151860 3.380254 3.936475 18 H 2.141656 3.387119 2.469520 4.274233 4.629903 19 C 2.400584 1.386271 3.378997 2.151381 3.030238 20 H 3.386375 2.141133 4.273851 2.469769 3.183140 21 C 4.704467 4.700760 5.544782 5.539035 1.424136 22 H 5.725045 5.721536 6.505956 6.500285 2.071312 23 H 4.874551 4.870378 5.813358 5.807043 2.075146 6 7 8 9 10 6 O 0.000000 7 C 1.392808 0.000000 8 H 2.080628 1.077127 0.000000 9 C 2.263460 1.387633 2.212138 0.000000 10 H 3.240238 2.211379 2.689173 1.077208 0.000000 11 C 3.083357 2.846369 3.503716 3.204714 4.059524 12 H 4.071264 3.895782 4.444586 4.284500 5.091065 13 H 2.502324 2.783239 3.516452 3.322475 4.330014 14 C 3.617323 3.204901 4.059622 2.848627 3.507478 15 H 3.426653 3.330985 4.338162 2.795889 3.531170 16 H 4.672730 4.283306 5.088385 3.897196 4.446653 17 C 3.035426 2.318946 2.528529 3.026852 3.704836 18 H 3.193644 2.722911 2.631095 3.767816 4.479361 19 C 3.927217 3.022720 3.703646 2.312268 2.523919 20 H 4.618401 3.762825 4.478502 2.715054 2.627141 21 C 1.424595 2.261697 3.209778 2.261366 3.209751 22 H 2.071738 3.072790 3.863409 3.073457 3.864889 23 H 2.074949 2.930459 3.927338 2.929256 3.926181 11 12 13 14 15 11 C 0.000000 12 H 1.098867 0.000000 13 H 1.095580 1.748502 0.000000 14 C 1.558444 2.183549 2.211317 0.000000 15 H 2.211461 2.906697 2.367700 1.095622 0.000000 16 H 2.183054 2.283899 2.912268 1.098868 1.748719 17 C 1.515056 2.125703 2.145082 2.558606 3.329028 18 H 2.214490 2.574057 2.487777 3.538708 4.217620 19 C 2.559809 3.282675 3.324023 1.515495 2.146160 20 H 3.538941 4.221793 4.211056 2.214206 2.485775 21 C 3.423675 4.417314 2.814598 3.423336 2.820447 22 H 4.488367 5.450743 3.783401 4.488917 3.790391 23 H 3.058469 3.898524 2.318325 3.056078 2.316871 16 17 18 19 20 16 H 0.000000 17 C 3.274741 0.000000 18 H 4.215008 1.089036 0.000000 19 C 2.124745 2.729332 3.811837 0.000000 20 H 2.574964 3.812085 4.889485 1.089055 0.000000 21 C 4.420578 3.858234 4.283358 3.849301 4.269378 22 H 5.455628 4.876945 5.195188 4.868890 5.182232 23 H 3.901295 3.900084 4.350024 3.889834 4.333208 21 22 23 21 C 0.000000 22 H 1.097518 0.000000 23 H 1.099115 1.799822 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 2.113362 0.693689 -0.730228 2 6 0 2.108073 -0.714275 -0.718973 3 1 0 2.655830 1.225753 -1.509334 4 1 0 2.646192 -1.262818 -1.489643 5 8 0 -1.821725 -1.147516 -0.185938 6 8 0 -1.817772 1.146560 -0.197898 7 6 0 -0.758383 0.687702 -0.977037 8 1 0 -0.504938 1.333220 -1.801218 9 6 0 -0.758454 -0.699895 -0.967115 10 1 0 -0.504583 -1.355892 -1.782956 11 6 0 0.789602 0.792193 1.409308 12 1 0 1.499841 1.161996 2.161847 13 1 0 -0.185641 1.199341 1.698147 14 6 0 0.789577 -0.766189 1.423257 15 1 0 -0.182855 -1.168163 1.728512 16 1 0 1.507078 -1.121849 2.175726 17 6 0 1.198142 1.364859 0.067465 18 1 0 1.095622 2.444383 -0.033116 19 6 0 1.188206 -1.364369 0.089091 20 1 0 1.078506 -2.444894 0.008627 21 6 0 -2.393948 0.003454 0.427243 22 1 0 -3.480671 0.004427 0.273691 23 1 0 -2.165459 0.009128 1.502331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9096616 1.0132861 0.9495058 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 650.6551673708 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:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.010901 0.003309 0.002111 Ang= 1.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488653408 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 -0.000600642 0.000277230 0.000311509 2 6 0.000039597 0.000195629 -0.000212037 3 1 0.000030060 0.000012538 0.000024283 4 1 0.000031304 0.000012418 0.000015201 5 8 0.000166099 -0.000031120 0.000411186 6 8 -0.000080921 0.000060204 0.000269355 7 6 -0.000082448 0.001472324 -0.000107501 8 1 0.000124523 -0.000027216 -0.000061680 9 6 -0.000123869 -0.001552075 -0.000302379 10 1 0.000002574 0.000060622 -0.000076957 11 6 -0.000036933 -0.000099354 0.000009285 12 1 0.000070818 -0.000039668 -0.000020132 13 1 0.000100514 0.000035654 0.000051969 14 6 0.000021067 0.000047869 0.000032807 15 1 0.000097132 0.000021725 -0.000001663 16 1 0.000017112 -0.000012845 0.000002075 17 6 0.000447892 -0.000373079 -0.000227264 18 1 0.000035373 0.000003741 -0.000036445 19 6 -0.000105620 -0.000119174 0.000470093 20 1 0.000037862 0.000001966 -0.000080749 21 6 -0.000208605 0.000051026 -0.000212371 22 1 -0.000003517 -0.000000432 -0.000062412 23 1 0.000020630 0.000002016 -0.000196171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552075 RMS 0.000306056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001223953 RMS 0.000145131 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03983 0.00076 0.00218 0.00519 0.00600 Eigenvalues --- 0.01352 0.01448 0.01760 0.02030 0.02280 Eigenvalues --- 0.02624 0.02820 0.03149 0.03449 0.03656 Eigenvalues --- 0.03878 0.04114 0.04354 0.04482 0.04653 Eigenvalues --- 0.04790 0.05455 0.06787 0.06851 0.07228 Eigenvalues --- 0.07773 0.08230 0.08237 0.08540 0.08953 Eigenvalues --- 0.09982 0.10158 0.10767 0.11452 0.11575 Eigenvalues --- 0.11658 0.13165 0.15447 0.18583 0.18674 Eigenvalues --- 0.23566 0.24291 0.26510 0.26923 0.28214 Eigenvalues --- 0.30737 0.31264 0.32467 0.32508 0.32630 Eigenvalues --- 0.32875 0.33517 0.33707 0.34161 0.35081 Eigenvalues --- 0.35127 0.35159 0.35784 0.35809 0.35858 Eigenvalues --- 0.35903 0.40557 0.48090 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 D18 1 -0.60025 -0.56696 -0.15683 0.14606 0.13148 R11 D23 D36 D6 D9 1 0.13122 -0.12126 -0.11702 0.11102 0.11004 RFO step: Lambda0=5.818208150D-08 Lambda=-3.57547394D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00829066 RMS(Int)= 0.00007181 Iteration 2 RMS(Cart)= 0.00008823 RMS(Int)= 0.00002143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66077 -0.00002 0.00000 -0.00048 -0.00047 2.66030 R2 2.05657 0.00000 0.00000 0.00006 0.00006 2.05663 R3 2.62149 -0.00064 0.00000 -0.00154 -0.00154 2.61995 R4 2.05659 0.00000 0.00000 -0.00003 -0.00003 2.05657 R5 2.61967 0.00017 0.00000 0.00113 0.00113 2.62081 R6 2.63286 0.00001 0.00000 -0.00051 -0.00052 2.63234 R7 2.69123 0.00010 0.00000 0.00040 0.00039 2.69162 R8 2.63203 0.00011 0.00000 -0.00049 -0.00048 2.63155 R9 2.69209 0.00005 0.00000 -0.00013 -0.00012 2.69197 R10 2.03547 0.00006 0.00000 0.00018 0.00018 2.03566 R11 2.62225 0.00122 0.00000 0.00460 0.00459 2.62684 R12 4.38217 0.00012 0.00000 0.00073 0.00073 4.38290 R13 2.03563 0.00002 0.00000 0.00021 0.00021 2.03584 R14 4.36955 0.00012 0.00000 0.00091 0.00091 4.37046 R15 2.07656 0.00002 0.00000 0.00011 0.00011 2.07666 R16 2.07035 -0.00006 0.00000 -0.00010 -0.00010 2.07024 R17 2.94503 -0.00003 0.00000 -0.00060 -0.00060 2.94443 R18 2.86304 0.00007 0.00000 -0.00020 -0.00020 2.86284 R19 2.07043 -0.00009 0.00000 -0.00020 -0.00020 2.07022 R20 2.07656 0.00002 0.00000 0.00003 0.00003 2.07659 R21 2.86387 -0.00004 0.00000 -0.00071 -0.00071 2.86316 R22 2.05798 0.00000 0.00000 0.00005 0.00005 2.05803 R23 2.05802 0.00000 0.00000 0.00003 0.00003 2.05805 R24 2.07401 0.00001 0.00000 0.00087 0.00087 2.07488 R25 2.07703 -0.00019 0.00000 -0.00084 -0.00084 2.07619 A1 2.09033 -0.00005 0.00000 0.00013 0.00013 2.09046 A2 2.06772 0.00016 0.00000 0.00012 0.00011 2.06784 A3 2.09899 -0.00008 0.00000 0.00019 0.00019 2.09919 A4 2.09036 0.00000 0.00000 0.00029 0.00029 2.09065 A5 2.06699 -0.00001 0.00000 0.00001 0.00000 2.06700 A6 2.09961 0.00003 0.00000 -0.00001 -0.00001 2.09960 A7 1.86335 -0.00001 0.00000 0.00243 0.00227 1.86562 A8 1.86372 -0.00003 0.00000 0.00182 0.00170 1.86542 A9 1.99278 0.00006 0.00000 0.00259 0.00261 1.99539 A10 1.90223 -0.00013 0.00000 0.00016 0.00012 1.90236 A11 1.86876 0.00025 0.00000 -0.00241 -0.00238 1.86637 A12 2.22026 0.00006 0.00000 -0.00132 -0.00131 2.21896 A13 1.54192 -0.00002 0.00000 0.00078 0.00078 1.54269 A14 1.86380 -0.00015 0.00000 -0.00085 -0.00085 1.86294 A15 1.90214 -0.00012 0.00000 -0.00036 -0.00040 1.90174 A16 1.99199 0.00008 0.00000 0.00255 0.00258 1.99457 A17 1.86926 0.00014 0.00000 -0.00385 -0.00383 1.86543 A18 2.21872 0.00004 0.00000 -0.00102 -0.00101 2.21772 A19 1.86563 -0.00014 0.00000 -0.00044 -0.00045 1.86519 A20 1.54333 0.00003 0.00000 0.00211 0.00211 1.54544 A21 1.84391 0.00001 0.00000 0.00010 0.00010 1.84401 A22 1.90752 -0.00005 0.00000 -0.00030 -0.00030 1.90722 A23 1.88078 -0.00005 0.00000 -0.00105 -0.00105 1.87973 A24 1.94899 0.00001 0.00000 0.00009 0.00009 1.94908 A25 1.91035 0.00000 0.00000 0.00058 0.00058 1.91093 A26 1.96698 0.00007 0.00000 0.00049 0.00050 1.96747 A27 1.94914 0.00003 0.00000 -0.00032 -0.00033 1.94882 A28 1.90685 -0.00001 0.00000 0.00033 0.00033 1.90718 A29 1.96797 -0.00003 0.00000 -0.00027 -0.00027 1.96770 A30 1.84418 -0.00001 0.00000 0.00030 0.00030 1.84449 A31 1.91126 0.00002 0.00000 0.00021 0.00021 1.91147 A32 1.87899 -0.00001 0.00000 -0.00020 -0.00020 1.87878 A33 1.72779 -0.00012 0.00000 -0.00227 -0.00228 1.72551 A34 2.09938 -0.00005 0.00000 0.00010 0.00010 2.09948 A35 2.08127 -0.00001 0.00000 -0.00066 -0.00066 2.08061 A36 1.63187 0.00030 0.00000 0.00305 0.00306 1.63494 A37 1.74004 -0.00010 0.00000 -0.00063 -0.00063 1.73941 A38 2.01650 0.00003 0.00000 0.00057 0.00057 2.01707 A39 1.72907 -0.00022 0.00000 -0.00077 -0.00078 1.72829 A40 2.09740 -0.00014 0.00000 0.00056 0.00056 2.09795 A41 2.08180 0.00007 0.00000 -0.00137 -0.00137 2.08043 A42 1.63810 0.00036 0.00000 -0.00015 -0.00014 1.63796 A43 1.73814 -0.00009 0.00000 0.00012 0.00012 1.73826 A44 2.01547 0.00005 0.00000 0.00122 0.00122 2.01669 A45 1.87240 0.00033 0.00000 0.00221 0.00210 1.87449 A46 1.91594 -0.00004 0.00000 0.00029 0.00032 1.91626 A47 1.91962 -0.00016 0.00000 -0.00182 -0.00179 1.91783 A48 1.91598 -0.00002 0.00000 -0.00011 -0.00008 1.91590 A49 1.91878 -0.00017 0.00000 -0.00102 -0.00100 1.91779 A50 1.92057 0.00007 0.00000 0.00047 0.00047 1.92104 D1 -0.00037 -0.00002 0.00000 0.00020 0.00020 -0.00017 D2 -2.89875 -0.00010 0.00000 -0.00111 -0.00111 -2.89986 D3 2.89832 0.00009 0.00000 0.00224 0.00224 2.90056 D4 -0.00005 0.00001 0.00000 0.00093 0.00093 0.00087 D5 -1.13552 -0.00027 0.00000 -0.00311 -0.00312 -1.13863 D6 0.60004 -0.00001 0.00000 -0.00087 -0.00087 0.59917 D7 -2.99438 -0.00008 0.00000 -0.00071 -0.00071 -2.99509 D8 1.76193 -0.00016 0.00000 -0.00108 -0.00108 1.76085 D9 -2.78569 0.00010 0.00000 0.00117 0.00117 -2.78453 D10 -0.09693 0.00003 0.00000 0.00133 0.00133 -0.09560 D11 1.13969 0.00024 0.00000 0.00046 0.00047 1.14016 D12 -0.60353 -0.00001 0.00000 0.00097 0.00097 -0.60256 D13 2.99727 0.00002 0.00000 -0.00034 -0.00033 2.99694 D14 -1.75735 0.00017 0.00000 -0.00089 -0.00089 -1.75824 D15 2.78262 -0.00009 0.00000 -0.00039 -0.00039 2.78223 D16 0.10023 -0.00006 0.00000 -0.00169 -0.00169 0.09854 D17 -0.12023 0.00017 0.00000 0.02194 0.02193 -0.09830 D18 -2.71371 0.00016 0.00000 0.02069 0.02070 -2.69301 D19 1.89213 0.00002 0.00000 0.01921 0.01920 1.91133 D20 0.18811 -0.00016 0.00000 -0.02938 -0.02940 0.15871 D21 2.26917 -0.00002 0.00000 -0.02806 -0.02808 2.24109 D22 -1.89840 -0.00007 0.00000 -0.02845 -0.02844 -1.92684 D23 2.71061 -0.00008 0.00000 -0.01126 -0.01126 2.69935 D24 0.11317 -0.00008 0.00000 -0.01278 -0.01278 0.10039 D25 -1.89682 0.00003 0.00000 -0.01060 -0.01060 -1.90742 D26 -0.18550 0.00014 0.00000 0.02600 0.02601 -0.15949 D27 -2.26654 0.00001 0.00000 0.02442 0.02443 -2.24211 D28 1.90155 0.00005 0.00000 0.02455 0.02453 1.92608 D29 0.00444 -0.00005 0.00000 -0.00577 -0.00577 -0.00133 D30 2.50701 -0.00004 0.00000 -0.00284 -0.00285 2.50417 D31 -2.01026 -0.00009 0.00000 -0.00086 -0.00086 -2.01112 D32 -2.50235 -0.00004 0.00000 -0.00922 -0.00921 -2.51156 D33 0.00022 -0.00002 0.00000 -0.00628 -0.00628 -0.00607 D34 1.76613 -0.00008 0.00000 -0.00430 -0.00430 1.76183 D35 2.01764 0.00009 0.00000 -0.00895 -0.00894 2.00870 D36 -1.76298 0.00011 0.00000 -0.00601 -0.00601 -1.76899 D37 0.00293 0.00005 0.00000 -0.00403 -0.00403 -0.00110 D38 3.01797 -0.00001 0.00000 0.00378 0.00376 3.02173 D39 0.89889 0.00000 0.00000 0.00339 0.00336 0.90225 D40 -1.13712 -0.00008 0.00000 0.00222 0.00220 -1.13492 D41 -1.26124 0.00007 0.00000 0.00650 0.00649 -1.25475 D42 2.90286 0.00008 0.00000 0.00610 0.00609 2.90895 D43 0.86685 0.00000 0.00000 0.00493 0.00493 0.87178 D44 0.98242 0.00009 0.00000 0.00520 0.00520 0.98763 D45 -1.13666 0.00010 0.00000 0.00480 0.00481 -1.13185 D46 3.11052 0.00002 0.00000 0.00363 0.00364 3.11416 D47 -3.02598 0.00012 0.00000 0.00595 0.00598 -3.02001 D48 -0.90731 0.00002 0.00000 0.00635 0.00638 -0.90094 D49 1.12872 0.00013 0.00000 0.00759 0.00761 1.13634 D50 -0.98938 -0.00002 0.00000 0.00341 0.00340 -0.98598 D51 1.12929 -0.00011 0.00000 0.00381 0.00380 1.13310 D52 -3.11785 0.00000 0.00000 0.00505 0.00504 -3.11281 D53 1.25354 0.00001 0.00000 0.00300 0.00301 1.25655 D54 -2.91097 -0.00009 0.00000 0.00341 0.00341 -2.90756 D55 -0.87494 0.00003 0.00000 0.00465 0.00465 -0.87029 D56 2.02432 0.00000 0.00000 0.00447 0.00447 2.02879 D57 -0.00944 0.00000 0.00000 0.00408 0.00408 -0.00536 D58 -2.09802 0.00004 0.00000 0.00429 0.00429 -2.09373 D59 -0.00943 0.00002 0.00000 0.00447 0.00447 -0.00496 D60 -2.04319 0.00001 0.00000 0.00409 0.00409 -2.03910 D61 2.15142 0.00005 0.00000 0.00430 0.00429 2.15571 D62 -2.16820 -0.00004 0.00000 0.00325 0.00325 -2.16495 D63 2.08122 -0.00005 0.00000 0.00287 0.00287 2.08409 D64 -0.00736 -0.00001 0.00000 0.00308 0.00308 -0.00428 D65 1.54204 -0.00006 0.00000 -0.00235 -0.00235 1.53970 D66 -2.95148 -0.00003 0.00000 -0.00313 -0.00314 -2.95462 D67 -1.16273 0.00001 0.00000 -0.00221 -0.00220 -1.16493 D68 -2.74402 -0.00008 0.00000 -0.00249 -0.00249 -2.74651 D69 -0.95436 -0.00005 0.00000 -0.00327 -0.00328 -0.95764 D70 0.83439 0.00000 0.00000 -0.00235 -0.00235 0.83205 D71 -0.56400 -0.00002 0.00000 -0.00157 -0.00157 -0.56557 D72 1.22566 0.00001 0.00000 -0.00235 -0.00236 1.22330 D73 3.01442 0.00006 0.00000 -0.00142 -0.00143 3.01299 D74 0.57605 -0.00006 0.00000 -0.00328 -0.00328 0.57277 D75 -1.21853 0.00001 0.00000 -0.00240 -0.00239 -1.22092 D76 -3.00812 -0.00007 0.00000 -0.00267 -0.00267 -3.01079 D77 2.75768 -0.00002 0.00000 -0.00374 -0.00374 2.75394 D78 0.96310 0.00005 0.00000 -0.00286 -0.00285 0.96025 D79 -0.82649 -0.00003 0.00000 -0.00313 -0.00313 -0.82961 D80 -1.52856 -0.00002 0.00000 -0.00339 -0.00339 -1.53194 D81 2.96005 0.00005 0.00000 -0.00250 -0.00250 2.95755 D82 1.17047 -0.00004 0.00000 -0.00278 -0.00278 1.16769 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.059746 0.001800 NO RMS Displacement 0.008284 0.001200 NO Predicted change in Energy=-1.798069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111330 0.707435 -0.743291 2 6 0 2.111454 -0.700331 -0.747564 3 1 0 2.639251 1.250306 -1.524975 4 1 0 2.639263 -1.238511 -1.532518 5 8 0 -1.803685 -1.149620 -0.147435 6 8 0 -1.808104 1.146370 -0.146981 7 6 0 -0.761107 0.695628 -0.946879 8 1 0 -0.519155 1.347189 -1.769883 9 6 0 -0.758750 -0.694433 -0.948245 10 1 0 -0.519350 -1.342551 -1.774832 11 6 0 0.825652 0.776662 1.419643 12 1 0 1.549895 1.138802 2.162581 13 1 0 -0.144340 1.178870 1.731925 14 6 0 0.828257 -0.781456 1.415773 15 1 0 -0.138920 -1.188190 1.730876 16 1 0 1.557661 -1.144786 2.152999 17 6 0 1.208763 1.365949 0.077615 18 1 0 1.101521 2.446232 -0.009262 19 6 0 1.207580 -1.363165 0.069181 20 1 0 1.101331 -2.443142 -0.022673 21 6 0 -2.384793 -0.002977 0.465978 22 1 0 -3.470759 -0.004835 0.304019 23 1 0 -2.164155 -0.002768 1.542265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407772 0.000000 3 H 1.088319 2.165161 0.000000 4 H 2.165247 1.088289 2.488828 0.000000 5 O 4.373905 3.986268 5.234208 4.654691 0.000000 6 O 3.988761 4.374236 4.657106 5.233206 2.295995 7 C 2.879667 3.200005 3.493465 3.955551 2.265176 8 H 2.895276 3.486771 3.169367 4.088739 3.242902 9 C 3.200719 2.877217 3.957403 3.490543 1.392975 10 H 3.490988 2.896352 4.094153 3.169602 2.082105 11 C 2.517150 2.920887 3.490594 4.008162 3.616589 12 H 2.990883 3.488081 3.846713 4.526820 4.671141 13 H 3.381862 3.842899 4.284959 4.924303 3.421591 14 C 2.919697 2.516586 4.006963 3.490138 3.083227 15 H 3.844284 3.383025 4.925958 4.286091 2.510176 16 H 3.482207 2.986217 4.520375 3.842094 4.073165 17 C 1.386418 2.401101 2.151270 3.379655 3.931104 18 H 2.140544 3.386135 2.468246 4.273440 4.624875 19 C 2.400887 1.386870 3.379533 2.151905 3.026590 20 H 3.386077 2.140842 4.273600 2.469009 3.182434 21 C 4.709792 4.709057 5.547578 5.546320 1.424343 22 H 5.723976 5.722817 6.500216 6.498245 2.072071 23 H 4.899788 4.900076 5.835311 5.835596 2.073715 6 7 8 9 10 6 O 0.000000 7 C 1.392555 0.000000 8 H 2.082193 1.077222 0.000000 9 C 2.265331 1.390064 2.213756 0.000000 10 H 3.241221 2.213171 2.689744 1.077319 0.000000 11 C 3.086692 2.850403 3.508145 3.206454 4.062606 12 H 4.075573 3.899471 4.448445 4.285771 5.093340 13 H 2.509871 2.791041 3.525829 3.327172 4.335382 14 C 3.620651 3.207800 4.061410 2.848639 3.508680 15 H 3.429678 3.332605 4.339129 2.793864 3.529667 16 H 4.676289 4.286380 5.090393 3.896959 4.447577 17 C 3.033174 2.319333 2.529683 3.027981 3.708625 18 H 3.189753 2.722705 2.633300 3.769095 4.483228 19 C 3.929230 3.024358 3.702673 2.312750 2.526479 20 H 4.622214 3.764932 4.477201 2.715616 2.628302 21 C 1.424530 2.262867 3.209770 2.263217 3.208670 22 H 2.071978 3.065552 3.852403 3.065730 3.849925 23 H 2.073847 2.941452 3.936843 2.942142 3.937453 11 12 13 14 15 11 C 0.000000 12 H 1.098923 0.000000 13 H 1.095526 1.748572 0.000000 14 C 1.558125 2.183088 2.211057 0.000000 15 H 2.210862 2.907466 2.367066 1.095516 0.000000 16 H 2.183028 2.283622 2.910926 1.098882 1.748845 17 C 1.514949 2.124865 2.145373 2.558671 3.327634 18 H 2.214799 2.574357 2.487992 3.538836 4.216135 19 C 2.558999 3.280144 3.324808 1.515118 2.145906 20 H 3.538843 4.219819 4.212989 2.214700 2.487581 21 C 3.438644 4.434399 2.831786 3.439743 2.837013 22 H 4.507161 5.474406 3.808560 4.507846 3.812794 23 H 3.092167 3.934736 2.347742 3.094654 2.354225 16 17 18 19 20 16 H 0.000000 17 C 3.276086 0.000000 18 H 4.216497 1.089064 0.000000 19 C 2.124275 2.729127 3.811680 0.000000 20 H 2.574396 3.811924 4.889392 1.089071 0.000000 21 C 4.437647 3.865026 4.287057 3.861697 4.283252 22 H 5.477519 4.881417 5.197270 4.877198 5.191924 23 H 3.940700 3.923666 4.366861 3.922914 4.366675 21 22 23 21 C 0.000000 22 H 1.097978 0.000000 23 H 1.098670 1.800130 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 2.109712 0.703297 -0.727258 2 6 0 2.108211 -0.704474 -0.728183 3 1 0 2.649378 1.243680 -1.502620 4 1 0 2.646517 -1.245145 -1.504245 5 8 0 -1.815625 -1.147768 -0.182901 6 8 0 -1.817300 1.148220 -0.187968 7 6 0 -0.759541 0.694346 -0.971774 8 1 0 -0.505094 1.343653 -1.792790 9 6 0 -0.758830 -0.695716 -0.969802 10 1 0 -0.508441 -1.346089 -1.791347 11 6 0 0.793399 0.779199 1.416943 12 1 0 1.507405 1.142274 2.169275 13 1 0 -0.180466 1.183282 1.714399 14 6 0 0.794192 -0.778925 1.416816 15 1 0 -0.177867 -1.183778 1.719055 16 1 0 1.512571 -1.141338 2.165234 17 6 0 1.196318 1.364824 0.079120 18 1 0 1.091620 2.445021 -0.011845 19 6 0 1.191987 -1.364298 0.077159 20 1 0 1.085765 -2.444367 -0.013634 21 6 0 -2.404049 0.001016 0.419432 22 1 0 -3.487596 0.000034 0.242003 23 1 0 -2.198784 0.003545 1.498754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9094764 1.0124611 0.9485028 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 650.4718253894 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:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003870 -0.000254 -0.000500 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488667398 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.000095979 -0.000072356 -0.000022397 2 6 -0.000072461 -0.000008749 0.000071565 3 1 -0.000003006 -0.000003103 0.000001868 4 1 -0.000010833 0.000000430 -0.000002065 5 8 -0.000063896 0.000000106 -0.000092789 6 8 0.000023749 0.000018697 0.000078592 7 6 0.000077057 -0.000754773 -0.000021615 8 1 -0.000060327 0.000009614 -0.000005897 9 6 0.000109626 0.000714402 0.000089122 10 1 0.000006468 -0.000014255 0.000022131 11 6 0.000019331 0.000037831 0.000008078 12 1 -0.000006248 -0.000005455 -0.000002541 13 1 -0.000031969 0.000010523 0.000005191 14 6 0.000009248 -0.000029137 0.000022121 15 1 -0.000029210 -0.000004650 -0.000020493 16 1 -0.000024773 -0.000000369 0.000020995 17 6 -0.000106296 0.000034202 -0.000108941 18 1 -0.000004534 0.000001701 0.000051056 19 6 0.000098471 0.000050536 -0.000168188 20 1 -0.000009769 -0.000001524 0.000039616 21 6 -0.000004063 0.000014108 0.000021270 22 1 -0.000003461 0.000005958 0.000011630 23 1 -0.000009083 -0.000003737 0.000001687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754773 RMS 0.000133690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571405 RMS 0.000055986 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03982 0.00066 0.00131 0.00552 0.00590 Eigenvalues --- 0.01358 0.01450 0.01759 0.02031 0.02293 Eigenvalues --- 0.02626 0.02837 0.03150 0.03456 0.03654 Eigenvalues --- 0.03878 0.04114 0.04356 0.04483 0.04694 Eigenvalues --- 0.04790 0.05456 0.06796 0.06852 0.07228 Eigenvalues --- 0.07768 0.08230 0.08249 0.08541 0.08976 Eigenvalues --- 0.09979 0.10160 0.10765 0.11452 0.11580 Eigenvalues --- 0.11662 0.13166 0.15447 0.18590 0.18828 Eigenvalues --- 0.23572 0.24291 0.26508 0.26894 0.28195 Eigenvalues --- 0.30751 0.31372 0.32447 0.32501 0.32649 Eigenvalues --- 0.32879 0.33525 0.33708 0.34165 0.35106 Eigenvalues --- 0.35131 0.35159 0.35787 0.35809 0.35861 Eigenvalues --- 0.35907 0.40542 0.48106 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 R11 1 -0.60133 -0.56575 -0.15584 0.14816 0.13109 D18 D23 D36 D6 D9 1 0.12850 -0.12082 -0.11521 0.11152 0.10983 RFO step: Lambda0=2.941985951D-08 Lambda=-6.51111036D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00520213 RMS(Int)= 0.00003613 Iteration 2 RMS(Cart)= 0.00004563 RMS(Int)= 0.00001223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66030 -0.00006 0.00000 -0.00017 -0.00016 2.66015 R2 2.05663 0.00000 0.00000 -0.00006 -0.00006 2.05656 R3 2.61995 0.00006 0.00000 0.00134 0.00135 2.62130 R4 2.05657 0.00000 0.00000 0.00003 0.00003 2.05659 R5 2.62081 -0.00011 0.00000 -0.00089 -0.00088 2.61992 R6 2.63234 0.00005 0.00000 -0.00001 -0.00001 2.63233 R7 2.69162 -0.00004 0.00000 0.00027 0.00028 2.69189 R8 2.63155 0.00007 0.00000 0.00099 0.00098 2.63253 R9 2.69197 -0.00007 0.00000 -0.00009 -0.00009 2.69188 R10 2.03566 0.00000 0.00000 0.00022 0.00022 2.03587 R11 2.62684 -0.00057 0.00000 -0.00456 -0.00456 2.62228 R12 4.38290 -0.00005 0.00000 -0.01027 -0.01027 4.37264 R13 2.03584 -0.00001 0.00000 -0.00001 -0.00001 2.03583 R14 4.37046 -0.00002 0.00000 0.00528 0.00528 4.37574 R15 2.07666 -0.00001 0.00000 -0.00013 -0.00013 2.07653 R16 2.07024 0.00003 0.00000 0.00007 0.00007 2.07031 R17 2.94443 0.00000 0.00000 0.00014 0.00014 2.94457 R18 2.86284 -0.00001 0.00000 0.00032 0.00031 2.86315 R19 2.07022 0.00002 0.00000 0.00011 0.00011 2.07033 R20 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 R21 2.86316 0.00002 0.00000 0.00014 0.00013 2.86329 R22 2.05803 0.00000 0.00000 0.00003 0.00003 2.05806 R23 2.05805 0.00000 0.00000 0.00003 0.00003 2.05807 R24 2.07488 0.00000 0.00000 0.00069 0.00069 2.07556 R25 2.07619 0.00000 0.00000 -0.00024 -0.00024 2.07595 A1 2.09046 0.00001 0.00000 0.00016 0.00016 2.09062 A2 2.06784 -0.00004 0.00000 -0.00054 -0.00054 2.06729 A3 2.09919 0.00002 0.00000 0.00013 0.00013 2.09932 A4 2.09065 -0.00001 0.00000 -0.00016 -0.00016 2.09049 A5 2.06700 0.00001 0.00000 0.00051 0.00051 2.06751 A6 2.09960 -0.00001 0.00000 -0.00026 -0.00026 2.09935 A7 1.86562 0.00002 0.00000 0.00067 0.00059 1.86621 A8 1.86542 0.00000 0.00000 0.00101 0.00091 1.86633 A9 1.99539 -0.00003 0.00000 -0.00073 -0.00071 1.99467 A10 1.90236 0.00007 0.00000 0.00059 0.00057 1.90292 A11 1.86637 -0.00009 0.00000 -0.00522 -0.00521 1.86116 A12 2.21896 -0.00002 0.00000 -0.00051 -0.00051 2.21845 A13 1.54269 0.00000 0.00000 0.00319 0.00319 1.54588 A14 1.86294 0.00005 0.00000 0.00227 0.00227 1.86521 A15 1.90174 0.00004 0.00000 0.00139 0.00137 1.90311 A16 1.99457 -0.00003 0.00000 0.00010 0.00011 1.99468 A17 1.86543 -0.00003 0.00000 -0.00271 -0.00270 1.86273 A18 2.21772 -0.00002 0.00000 0.00094 0.00094 2.21866 A19 1.86519 0.00005 0.00000 -0.00084 -0.00084 1.86435 A20 1.54544 -0.00002 0.00000 -0.00072 -0.00072 1.54472 A21 1.84401 0.00000 0.00000 0.00050 0.00050 1.84451 A22 1.90722 0.00001 0.00000 0.00047 0.00047 1.90769 A23 1.87973 0.00002 0.00000 -0.00002 -0.00002 1.87971 A24 1.94908 0.00001 0.00000 -0.00057 -0.00057 1.94850 A25 1.91093 0.00000 0.00000 -0.00030 -0.00030 1.91064 A26 1.96747 -0.00003 0.00000 -0.00002 -0.00002 1.96745 A27 1.94882 0.00000 0.00000 -0.00017 -0.00017 1.94864 A28 1.90718 0.00001 0.00000 0.00031 0.00031 1.90749 A29 1.96770 -0.00003 0.00000 -0.00010 -0.00010 1.96760 A30 1.84449 0.00000 0.00000 -0.00005 -0.00005 1.84444 A31 1.91147 0.00000 0.00000 -0.00081 -0.00081 1.91066 A32 1.87878 0.00002 0.00000 0.00087 0.00087 1.87965 A33 1.72551 0.00002 0.00000 0.00289 0.00288 1.72839 A34 2.09948 0.00003 0.00000 -0.00071 -0.00071 2.09877 A35 2.08061 0.00000 0.00000 0.00030 0.00030 2.08091 A36 1.63494 -0.00007 0.00000 -0.00064 -0.00064 1.63430 A37 1.73941 0.00004 0.00000 -0.00015 -0.00015 1.73926 A38 2.01707 -0.00003 0.00000 -0.00057 -0.00057 2.01650 A39 1.72829 0.00003 0.00000 -0.00044 -0.00045 1.72784 A40 2.09795 0.00005 0.00000 0.00109 0.00109 2.09904 A41 2.08043 -0.00001 0.00000 0.00063 0.00063 2.08106 A42 1.63796 -0.00009 0.00000 -0.00384 -0.00383 1.63413 A43 1.73826 0.00004 0.00000 0.00160 0.00160 1.73987 A44 2.01669 -0.00003 0.00000 -0.00055 -0.00056 2.01614 A45 1.87449 -0.00012 0.00000 0.00033 0.00027 1.87476 A46 1.91626 0.00004 0.00000 -0.00008 -0.00007 1.91619 A47 1.91783 0.00003 0.00000 -0.00010 -0.00008 1.91775 A48 1.91590 0.00002 0.00000 0.00049 0.00050 1.91640 A49 1.91779 0.00005 0.00000 -0.00024 -0.00022 1.91757 A50 1.92104 -0.00001 0.00000 -0.00038 -0.00038 1.92066 D1 -0.00017 0.00000 0.00000 0.00034 0.00034 0.00017 D2 -2.89986 0.00002 0.00000 -0.00006 -0.00006 -2.89992 D3 2.90056 -0.00003 0.00000 -0.00080 -0.00080 2.89976 D4 0.00087 -0.00001 0.00000 -0.00120 -0.00120 -0.00032 D5 -1.13863 0.00008 0.00000 0.00091 0.00090 -1.13773 D6 0.59917 0.00001 0.00000 0.00175 0.00175 0.60092 D7 -2.99509 0.00001 0.00000 -0.00082 -0.00083 -2.99591 D8 1.76085 0.00005 0.00000 -0.00023 -0.00024 1.76062 D9 -2.78453 -0.00002 0.00000 0.00061 0.00061 -2.78392 D10 -0.09560 -0.00002 0.00000 -0.00197 -0.00197 -0.09757 D11 1.14016 -0.00007 0.00000 -0.00245 -0.00245 1.13771 D12 -0.60256 0.00000 0.00000 0.00209 0.00209 -0.60046 D13 2.99694 -0.00001 0.00000 -0.00061 -0.00061 2.99633 D14 -1.75824 -0.00005 0.00000 -0.00287 -0.00287 -1.76111 D15 2.78223 0.00002 0.00000 0.00167 0.00167 2.78390 D16 0.09854 0.00001 0.00000 -0.00103 -0.00103 0.09751 D17 -0.09830 -0.00005 0.00000 0.01043 0.01044 -0.08786 D18 -2.69301 -0.00003 0.00000 0.00662 0.00663 -2.68638 D19 1.91133 0.00001 0.00000 0.00873 0.00874 1.92007 D20 0.15871 0.00003 0.00000 -0.01996 -0.01996 0.13875 D21 2.24109 0.00000 0.00000 -0.01922 -0.01923 2.22186 D22 -1.92684 0.00003 0.00000 -0.01981 -0.01980 -1.94664 D23 2.69935 -0.00001 0.00000 -0.01662 -0.01664 2.68271 D24 0.10039 -0.00002 0.00000 -0.01553 -0.01554 0.08485 D25 -1.90742 -0.00007 0.00000 -0.01575 -0.01575 -1.92317 D26 -0.15949 0.00000 0.00000 0.02187 0.02187 -0.13762 D27 -2.24211 0.00002 0.00000 0.02150 0.02151 -2.22060 D28 1.92608 -0.00001 0.00000 0.02182 0.02180 1.94789 D29 -0.00133 0.00005 0.00000 0.00323 0.00323 0.00190 D30 2.50417 0.00002 0.00000 0.00737 0.00737 2.51153 D31 -2.01112 0.00004 0.00000 0.00615 0.00614 -2.00498 D32 -2.51156 0.00003 0.00000 0.00452 0.00452 -2.50704 D33 -0.00607 0.00001 0.00000 0.00865 0.00865 0.00259 D34 1.76183 0.00002 0.00000 0.00743 0.00743 1.76926 D35 2.00870 0.00000 0.00000 -0.00139 -0.00139 2.00731 D36 -1.76899 -0.00002 0.00000 0.00274 0.00275 -1.76625 D37 -0.00110 -0.00001 0.00000 0.00152 0.00152 0.00042 D38 3.02173 0.00003 0.00000 -0.00297 -0.00298 3.01875 D39 0.90225 0.00001 0.00000 -0.00259 -0.00261 0.89965 D40 -1.13492 0.00005 0.00000 -0.00184 -0.00185 -1.13677 D41 -1.25475 -0.00001 0.00000 -0.00328 -0.00329 -1.25805 D42 2.90895 -0.00003 0.00000 -0.00291 -0.00291 2.90604 D43 0.87178 0.00001 0.00000 -0.00215 -0.00216 0.86962 D44 0.98763 -0.00003 0.00000 -0.00221 -0.00220 0.98543 D45 -1.13185 -0.00005 0.00000 -0.00183 -0.00182 -1.13367 D46 3.11416 0.00000 0.00000 -0.00108 -0.00107 3.11309 D47 -3.02001 -0.00005 0.00000 -0.00041 -0.00040 -3.02041 D48 -0.90094 -0.00001 0.00000 -0.00024 -0.00022 -0.90116 D49 1.13634 -0.00005 0.00000 -0.00141 -0.00139 1.13494 D50 -0.98598 0.00001 0.00000 -0.00054 -0.00054 -0.98652 D51 1.13310 0.00005 0.00000 -0.00037 -0.00037 1.13272 D52 -3.11281 0.00000 0.00000 -0.00154 -0.00154 -3.11436 D53 1.25655 -0.00001 0.00000 0.00002 0.00002 1.25657 D54 -2.90756 0.00003 0.00000 0.00019 0.00020 -2.90737 D55 -0.87029 -0.00001 0.00000 -0.00098 -0.00098 -0.87126 D56 2.02879 0.00001 0.00000 0.00530 0.00530 2.03409 D57 -0.00536 0.00001 0.00000 0.00526 0.00526 -0.00010 D58 -2.09373 -0.00001 0.00000 0.00402 0.00402 -2.08971 D59 -0.00496 0.00001 0.00000 0.00473 0.00473 -0.00023 D60 -2.03910 0.00001 0.00000 0.00469 0.00469 -2.03441 D61 2.15571 -0.00001 0.00000 0.00345 0.00345 2.15916 D62 -2.16495 0.00003 0.00000 0.00557 0.00558 -2.15937 D63 2.08409 0.00003 0.00000 0.00554 0.00554 2.08963 D64 -0.00428 0.00001 0.00000 0.00430 0.00430 0.00002 D65 1.53970 0.00001 0.00000 -0.00285 -0.00285 1.53684 D66 -2.95462 -0.00001 0.00000 0.00000 0.00000 -2.95462 D67 -1.16493 0.00000 0.00000 -0.00059 -0.00059 -1.16552 D68 -2.74651 0.00001 0.00000 -0.00243 -0.00243 -2.74894 D69 -0.95764 0.00000 0.00000 0.00043 0.00043 -0.95721 D70 0.83205 0.00000 0.00000 -0.00016 -0.00016 0.83189 D71 -0.56557 0.00000 0.00000 -0.00341 -0.00341 -0.56898 D72 1.22330 -0.00002 0.00000 -0.00055 -0.00056 1.22274 D73 3.01299 -0.00001 0.00000 -0.00115 -0.00115 3.01184 D74 0.57277 0.00001 0.00000 -0.00376 -0.00376 0.56901 D75 -1.22092 0.00002 0.00000 -0.00111 -0.00110 -1.22202 D76 -3.01079 0.00002 0.00000 -0.00087 -0.00087 -3.01166 D77 2.75394 -0.00001 0.00000 -0.00467 -0.00467 2.74927 D78 0.96025 0.00000 0.00000 -0.00201 -0.00201 0.95824 D79 -0.82961 0.00000 0.00000 -0.00178 -0.00178 -0.83140 D80 -1.53194 -0.00001 0.00000 -0.00467 -0.00467 -1.53662 D81 2.95755 0.00000 0.00000 -0.00202 -0.00202 2.95554 D82 1.16769 0.00001 0.00000 -0.00178 -0.00179 1.16590 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000056 0.000300 YES Maximum Displacement 0.037231 0.001800 NO RMS Displacement 0.005197 0.001200 NO Predicted change in Energy=-3.254156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.112389 0.706879 -0.745616 2 6 0 2.113515 -0.700807 -0.748338 3 1 0 2.639365 1.249396 -1.528137 4 1 0 2.641534 -1.239331 -1.532932 5 8 0 -1.800112 -1.149333 -0.141762 6 8 0 -1.800028 1.146956 -0.133508 7 6 0 -0.759370 0.695496 -0.942132 8 1 0 -0.523803 1.347820 -1.766534 9 6 0 -0.758582 -0.692152 -0.945856 10 1 0 -0.520184 -1.339941 -1.772983 11 6 0 0.827410 0.776841 1.417991 12 1 0 1.552970 1.139378 2.159345 13 1 0 -0.142246 1.179172 1.731288 14 6 0 0.829127 -0.781351 1.414834 15 1 0 -0.139521 -1.187231 1.726701 16 1 0 1.555624 -1.145088 2.154713 17 6 0 1.208209 1.365329 0.074768 18 1 0 1.100145 2.445539 -0.012183 19 6 0 1.211235 -1.363782 0.069262 20 1 0 1.105210 -2.443878 -0.021603 21 6 0 -2.388182 -0.003335 0.466541 22 1 0 -3.472005 -0.002791 0.288547 23 1 0 -2.183857 -0.007107 1.545911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407688 0.000000 3 H 1.088286 2.165155 0.000000 4 H 2.165085 1.088302 2.488733 0.000000 5 O 4.372394 3.985673 5.233058 4.655284 0.000000 6 O 3.984389 4.371277 4.654427 5.232612 2.296304 7 C 2.878498 3.200107 3.493080 3.957113 2.264316 8 H 2.898722 3.491281 3.173666 4.094787 3.241083 9 C 3.199978 2.878894 3.956603 3.493544 1.392970 10 H 3.489326 2.897371 4.092355 3.172413 2.082169 11 C 2.517393 2.920700 3.490868 4.007985 3.612042 12 H 2.989784 3.486418 3.845762 4.525057 4.666525 13 H 3.382528 3.843347 4.285573 4.924806 3.417422 14 C 2.920469 2.517033 4.007740 3.490543 3.077548 15 H 3.843320 3.382099 4.924767 4.285112 2.500031 16 H 3.485926 2.989370 4.524537 3.845362 4.066299 17 C 1.387130 2.401250 2.151964 3.379848 3.926883 18 H 2.141379 3.386493 2.469428 4.273971 4.620756 19 C 2.400779 1.386403 3.379340 2.151341 3.026340 20 H 3.386129 2.140822 4.273587 2.468874 3.182952 21 C 4.714750 4.714623 5.551964 5.551902 1.424489 22 H 5.723511 5.723669 6.497472 6.497859 2.072426 23 H 4.921240 4.920589 5.855940 5.855087 2.073688 6 7 8 9 10 6 O 0.000000 7 C 1.393075 0.000000 8 H 2.082275 1.077338 0.000000 9 C 2.264252 1.387653 2.211361 0.000000 10 H 3.241996 2.211454 2.687772 1.077313 0.000000 11 C 3.073689 2.845113 3.506136 3.203293 4.059445 12 H 4.061998 3.893983 4.446230 4.282529 5.090009 13 H 2.495344 2.786029 3.522610 3.323977 4.332283 14 C 3.609458 3.203075 4.060159 2.846338 3.506400 15 H 3.415566 3.324386 4.333226 2.787634 3.523636 16 H 4.663670 4.282218 5.090657 3.895412 4.446768 17 C 3.023336 2.313900 2.527957 3.023768 3.704054 18 H 3.179943 2.717582 2.630578 3.764534 4.478364 19 C 3.925892 3.024372 3.705845 2.315542 2.528289 20 H 4.620284 3.765594 4.480563 2.719653 2.632093 21 C 1.424484 2.264012 3.207515 2.263831 3.208021 22 H 2.072572 3.059503 3.839192 3.059678 3.840719 23 H 2.073556 2.951808 3.945110 2.951203 3.944529 11 12 13 14 15 11 C 0.000000 12 H 1.098852 0.000000 13 H 1.095562 1.748878 0.000000 14 C 1.558197 2.183448 2.210737 0.000000 15 H 2.210845 2.909436 2.366409 1.095572 0.000000 16 H 2.183316 2.284472 2.909336 1.098874 1.748853 17 C 1.515115 2.124941 2.145330 2.558851 3.325782 18 H 2.214573 2.574226 2.487350 3.538736 4.213966 19 C 2.559035 3.278878 3.325786 1.515189 2.145418 20 H 3.538734 4.218620 4.213700 2.214401 2.486983 21 C 3.442958 4.438925 2.835866 3.443203 2.836563 22 H 4.513140 5.482226 3.816520 4.513802 3.817936 23 H 3.114268 3.956590 2.368501 3.113632 2.367422 16 17 18 19 20 16 H 0.000000 17 C 3.278576 0.000000 18 H 4.218471 1.089078 0.000000 19 C 2.124979 2.729119 3.811811 0.000000 20 H 2.574118 3.811818 4.889429 1.089085 0.000000 21 C 4.439271 3.867914 4.288891 3.868391 4.289326 22 H 5.483108 4.880764 5.195123 4.881917 5.196729 23 H 3.955927 3.943850 4.384951 3.943058 4.383254 21 22 23 21 C 0.000000 22 H 1.098341 0.000000 23 H 1.098545 1.800085 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 2.111252 0.702407 -0.726017 2 6 0 2.111211 -0.705279 -0.723462 3 1 0 2.652046 1.241567 -1.501397 4 1 0 2.652152 -1.247161 -1.496861 5 8 0 -1.812634 -1.148408 -0.182479 6 8 0 -1.810713 1.147895 -0.182799 7 6 0 -0.756721 0.692577 -0.971751 8 1 0 -0.506480 1.341619 -1.794418 9 6 0 -0.757065 -0.695075 -0.970279 10 1 0 -0.505066 -1.346150 -1.790767 11 6 0 0.789392 0.781504 1.414940 12 1 0 1.502435 1.146239 2.167280 13 1 0 -0.185150 1.185779 1.710043 14 6 0 0.789821 -0.776691 1.417632 15 1 0 -0.184385 -1.180626 1.714340 16 1 0 1.503201 -1.138230 2.171225 17 6 0 1.193694 1.364649 0.076263 18 1 0 1.088068 2.444611 -0.016563 19 6 0 1.194463 -1.364465 0.081001 20 1 0 1.089082 -2.444810 -0.007637 21 6 0 -2.410069 0.000330 0.411357 22 1 0 -3.490677 0.001071 0.214786 23 1 0 -2.224301 0.000442 1.494082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9119308 1.0132576 0.9487170 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 650.6368018162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000522 0.000891 -0.000097 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488663547 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.000282238 0.000254403 0.000240724 2 6 0.000077150 0.000039794 -0.000086037 3 1 0.000005080 0.000006791 0.000004166 4 1 0.000006636 0.000000819 -0.000001920 5 8 0.000000266 -0.000002546 0.000033420 6 8 -0.000114184 -0.000011401 -0.000128181 7 6 -0.000077384 0.001239851 0.000026517 8 1 0.000075033 0.000004799 0.000026296 9 6 -0.000128034 -0.001214700 -0.000129195 10 1 0.000022554 0.000011147 0.000003517 11 6 -0.000030235 -0.000002915 -0.000007426 12 1 0.000014997 -0.000007102 -0.000004049 13 1 0.000026843 0.000000687 0.000007150 14 6 -0.000001721 -0.000000144 -0.000015559 15 1 0.000017447 0.000013134 0.000007623 16 1 0.000005875 -0.000006272 -0.000008889 17 6 0.000313686 -0.000270212 -0.000201113 18 1 0.000027058 -0.000003067 -0.000006521 19 6 -0.000052512 -0.000044883 0.000215724 20 1 0.000006794 0.000002983 -0.000030880 21 6 0.000050639 -0.000007725 0.000049591 22 1 0.000000394 -0.000004805 0.000017207 23 1 0.000035858 0.000001364 -0.000012163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239851 RMS 0.000227857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940163 RMS 0.000094440 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03979 -0.00178 0.00129 0.00556 0.00578 Eigenvalues --- 0.01361 0.01445 0.01757 0.02014 0.02293 Eigenvalues --- 0.02633 0.02824 0.03126 0.03462 0.03653 Eigenvalues --- 0.03878 0.04114 0.04359 0.04493 0.04734 Eigenvalues --- 0.04794 0.05480 0.06829 0.06853 0.07228 Eigenvalues --- 0.07810 0.08232 0.08265 0.08544 0.09042 Eigenvalues --- 0.09984 0.10161 0.10764 0.11452 0.11600 Eigenvalues --- 0.11662 0.13168 0.15444 0.18589 0.19074 Eigenvalues --- 0.23576 0.24290 0.26507 0.26870 0.28179 Eigenvalues --- 0.30815 0.31608 0.32450 0.32500 0.32671 Eigenvalues --- 0.32906 0.33651 0.33718 0.34225 0.35120 Eigenvalues --- 0.35158 0.35243 0.35799 0.35819 0.35877 Eigenvalues --- 0.35989 0.40530 0.48147 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 R11 1 -0.60172 -0.56565 -0.15696 0.14714 0.13174 D18 D23 D36 D6 D9 1 0.13148 -0.12268 -0.11673 0.11140 0.10897 RFO step: Lambda0=1.839941697D-08 Lambda=-1.77815805D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05301175 RMS(Int)= 0.00352032 Iteration 2 RMS(Cart)= 0.00438939 RMS(Int)= 0.00115981 Iteration 3 RMS(Cart)= 0.00002091 RMS(Int)= 0.00115971 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66015 0.00011 0.00000 0.00051 0.00152 2.66167 R2 2.05656 0.00000 0.00000 -0.00060 -0.00060 2.05596 R3 2.62130 -0.00036 0.00000 0.01949 0.01988 2.64118 R4 2.05659 0.00000 0.00000 0.00053 0.00053 2.05712 R5 2.61992 0.00014 0.00000 -0.00773 -0.00716 2.61276 R6 2.63233 -0.00005 0.00000 -0.00578 -0.00567 2.62666 R7 2.69189 0.00010 0.00000 0.00077 0.00014 2.69204 R8 2.63253 -0.00005 0.00000 0.01238 0.01268 2.64521 R9 2.69188 0.00013 0.00000 -0.00635 -0.00673 2.68516 R10 2.03587 0.00000 0.00000 0.00157 0.00157 2.03744 R11 2.62228 0.00094 0.00000 -0.02411 -0.02390 2.59838 R12 4.37264 0.00006 0.00000 -0.12245 -0.12261 4.25002 R13 2.03583 0.00000 0.00000 -0.00232 -0.00232 2.03350 R14 4.37574 0.00003 0.00000 0.14616 0.14608 4.52182 R15 2.07653 0.00000 0.00000 -0.00036 -0.00036 2.07617 R16 2.07031 -0.00002 0.00000 -0.00038 -0.00038 2.06993 R17 2.94457 0.00000 0.00000 0.00192 0.00133 2.94589 R18 2.86315 0.00002 0.00000 0.00313 0.00285 2.86601 R19 2.07033 -0.00002 0.00000 0.00065 0.00065 2.07098 R20 2.07657 0.00000 0.00000 0.00096 0.00096 2.07753 R21 2.86329 -0.00004 0.00000 -0.00238 -0.00256 2.86074 R22 2.05806 -0.00001 0.00000 -0.00044 -0.00044 2.05762 R23 2.05807 0.00000 0.00000 -0.00054 -0.00054 2.05753 R24 2.07556 0.00000 0.00000 -0.00652 -0.00652 2.06905 R25 2.07595 -0.00001 0.00000 0.00262 0.00262 2.07857 A1 2.09062 -0.00002 0.00000 0.00086 0.00097 2.09159 A2 2.06729 0.00007 0.00000 -0.00804 -0.00823 2.05907 A3 2.09932 -0.00004 0.00000 0.00362 0.00362 2.10294 A4 2.09049 0.00001 0.00000 -0.00176 -0.00177 2.08872 A5 2.06751 -0.00002 0.00000 0.00983 0.00977 2.07728 A6 2.09935 0.00001 0.00000 -0.00372 -0.00379 2.09556 A7 1.86621 -0.00002 0.00000 -0.01488 -0.02253 1.84368 A8 1.86633 -0.00001 0.00000 -0.01131 -0.01871 1.84763 A9 1.99467 0.00005 0.00000 -0.02480 -0.02503 1.96964 A10 1.90292 -0.00010 0.00000 -0.00741 -0.01042 1.89251 A11 1.86116 0.00014 0.00000 0.03593 0.03688 1.89804 A12 2.21845 0.00004 0.00000 -0.01738 -0.01809 2.20036 A13 1.54588 0.00000 0.00000 0.01577 0.01611 1.56199 A14 1.86521 -0.00010 0.00000 0.02985 0.02961 1.89482 A15 1.90311 -0.00006 0.00000 0.00856 0.00699 1.91010 A16 1.99468 0.00005 0.00000 -0.00520 -0.00399 1.99070 A17 1.86273 0.00005 0.00000 0.04152 0.04285 1.90558 A18 2.21866 0.00003 0.00000 0.01903 0.01819 2.23685 A19 1.86435 -0.00010 0.00000 -0.02329 -0.02352 1.84083 A20 1.54472 0.00003 0.00000 -0.04873 -0.04843 1.49629 A21 1.84451 0.00001 0.00000 0.00145 0.00136 1.84588 A22 1.90769 -0.00003 0.00000 -0.00080 -0.00054 1.90715 A23 1.87971 -0.00003 0.00000 -0.00731 -0.00709 1.87262 A24 1.94850 0.00000 0.00000 -0.00127 -0.00116 1.94734 A25 1.91064 -0.00001 0.00000 0.00491 0.00511 1.91575 A26 1.96745 0.00005 0.00000 0.00265 0.00198 1.96944 A27 1.94864 0.00002 0.00000 0.00281 0.00283 1.95147 A28 1.90749 -0.00002 0.00000 -0.00131 -0.00105 1.90644 A29 1.96760 0.00000 0.00000 0.00040 -0.00011 1.96749 A30 1.84444 0.00000 0.00000 -0.00597 -0.00604 1.83840 A31 1.91066 0.00001 0.00000 -0.00425 -0.00405 1.90661 A32 1.87965 0.00000 0.00000 0.00816 0.00829 1.88794 A33 1.72839 0.00003 0.00000 0.01268 0.01264 1.74103 A34 2.09877 -0.00002 0.00000 -0.01908 -0.02012 2.07865 A35 2.08091 0.00000 0.00000 0.00114 0.00151 2.08242 A36 1.63430 0.00007 0.00000 0.04588 0.04660 1.68090 A37 1.73926 -0.00006 0.00000 -0.02533 -0.02552 1.71374 A38 2.01650 0.00000 0.00000 0.00320 0.00318 2.01968 A39 1.72784 -0.00003 0.00000 -0.03683 -0.03677 1.69107 A40 2.09904 -0.00008 0.00000 0.01119 0.00998 2.10902 A41 2.08106 0.00005 0.00000 0.00207 0.00228 2.08334 A42 1.63413 0.00011 0.00000 -0.02151 -0.02111 1.61302 A43 1.73987 -0.00007 0.00000 0.01351 0.01344 1.75331 A44 2.01614 0.00002 0.00000 0.00703 0.00672 2.02286 A45 1.87476 0.00020 0.00000 -0.00916 -0.01560 1.85916 A46 1.91619 -0.00006 0.00000 -0.00183 -0.00004 1.91615 A47 1.91775 -0.00005 0.00000 0.00018 0.00160 1.91935 A48 1.91640 -0.00003 0.00000 0.00372 0.00555 1.92195 A49 1.91757 -0.00007 0.00000 0.00414 0.00547 1.92304 A50 1.92066 0.00001 0.00000 0.00269 0.00258 1.92324 D1 0.00017 -0.00001 0.00000 0.02109 0.02108 0.02125 D2 -2.89992 -0.00004 0.00000 0.00163 0.00128 -2.89863 D3 2.89976 0.00004 0.00000 0.00529 0.00553 2.90529 D4 -0.00032 0.00000 0.00000 -0.01417 -0.01427 -0.01460 D5 -1.13773 -0.00011 0.00000 -0.02406 -0.02446 -1.16219 D6 0.60092 -0.00002 0.00000 0.03326 0.03285 0.63377 D7 -2.99591 -0.00006 0.00000 -0.00221 -0.00247 -2.99838 D8 1.76062 -0.00006 0.00000 -0.04034 -0.04052 1.72010 D9 -2.78392 0.00003 0.00000 0.01697 0.01680 -2.76712 D10 -0.09757 -0.00001 0.00000 -0.01850 -0.01852 -0.11609 D11 1.13771 0.00011 0.00000 -0.01659 -0.01622 1.12149 D12 -0.60046 0.00001 0.00000 0.02881 0.02918 -0.57128 D13 2.99633 0.00002 0.00000 -0.02301 -0.02255 2.97378 D14 -1.76111 0.00007 0.00000 -0.03644 -0.03640 -1.79750 D15 2.78390 -0.00002 0.00000 0.00896 0.00901 2.79291 D16 0.09751 -0.00002 0.00000 -0.04287 -0.04273 0.05478 D17 -0.08786 0.00004 0.00000 -0.12520 -0.12489 -0.21275 D18 -2.68638 0.00001 0.00000 -0.16430 -0.16291 -2.84930 D19 1.92007 -0.00007 0.00000 -0.12652 -0.12603 1.79404 D20 0.13875 0.00000 0.00000 0.20471 0.20411 0.34285 D21 2.22186 0.00004 0.00000 0.20276 0.20162 2.42348 D22 -1.94664 -0.00001 0.00000 0.20505 0.20583 -1.74081 D23 2.68271 0.00004 0.00000 0.05578 0.05590 2.73861 D24 0.08485 0.00003 0.00000 0.13260 0.13203 0.21688 D25 -1.92317 0.00013 0.00000 0.08273 0.08275 -1.84042 D26 -0.13762 -0.00003 0.00000 -0.20763 -0.20718 -0.34480 D27 -2.22060 -0.00006 0.00000 -0.20213 -0.20105 -2.42165 D28 1.94789 -0.00001 0.00000 -0.21050 -0.21142 1.73647 D29 0.00190 -0.00005 0.00000 -0.00446 -0.00401 -0.00211 D30 2.51153 -0.00001 0.00000 0.03069 0.03126 2.54279 D31 -2.00498 -0.00003 0.00000 -0.04502 -0.04504 -2.05003 D32 -2.50704 -0.00004 0.00000 0.08728 0.08724 -2.41981 D33 0.00259 0.00000 0.00000 0.12244 0.12250 0.12509 D34 1.76926 -0.00003 0.00000 0.04672 0.04620 1.81546 D35 2.00731 0.00002 0.00000 0.04939 0.04995 2.05725 D36 -1.76625 0.00006 0.00000 0.08454 0.08521 -1.68104 D37 0.00042 0.00004 0.00000 0.00882 0.00891 0.00933 D38 3.01875 -0.00007 0.00000 0.02193 0.02102 3.03977 D39 0.89965 -0.00006 0.00000 0.02902 0.02780 0.92744 D40 -1.13677 -0.00007 0.00000 0.01951 0.01879 -1.11798 D41 -1.25805 0.00001 0.00000 0.00492 0.00475 -1.25329 D42 2.90604 0.00001 0.00000 0.01201 0.01153 2.91756 D43 0.86962 0.00000 0.00000 0.00250 0.00252 0.87214 D44 0.98543 0.00003 0.00000 -0.00154 -0.00149 0.98393 D45 -1.13367 0.00003 0.00000 0.00555 0.00528 -1.12840 D46 3.11309 0.00002 0.00000 -0.00397 -0.00373 3.10936 D47 -3.02041 0.00011 0.00000 -0.02706 -0.02612 -3.04653 D48 -0.90116 0.00004 0.00000 -0.02670 -0.02548 -0.92664 D49 1.13494 0.00008 0.00000 -0.02216 -0.02134 1.11360 D50 -0.98652 0.00002 0.00000 -0.00827 -0.00904 -0.99556 D51 1.13272 -0.00005 0.00000 -0.00791 -0.00840 1.12433 D52 -3.11436 -0.00001 0.00000 -0.00338 -0.00426 -3.11861 D53 1.25657 0.00003 0.00000 -0.01065 -0.00973 1.24684 D54 -2.90737 -0.00003 0.00000 -0.01029 -0.00909 -2.91646 D55 -0.87126 0.00001 0.00000 -0.00575 -0.00495 -0.87621 D56 2.03409 -0.00001 0.00000 0.09523 0.09534 2.12942 D57 -0.00010 -0.00001 0.00000 0.10171 0.10173 0.10164 D58 -2.08971 0.00002 0.00000 0.09206 0.09207 -1.99764 D59 -0.00023 0.00000 0.00000 0.09469 0.09469 0.09446 D60 -2.03441 0.00000 0.00000 0.10117 0.10108 -1.93333 D61 2.15916 0.00002 0.00000 0.09152 0.09142 2.25058 D62 -2.15937 -0.00003 0.00000 0.08717 0.08731 -2.07206 D63 2.08963 -0.00003 0.00000 0.09365 0.09371 2.18334 D64 0.00002 -0.00001 0.00000 0.08401 0.08404 0.08406 D65 1.53684 -0.00003 0.00000 -0.07578 -0.07555 1.46129 D66 -2.95462 0.00004 0.00000 -0.03656 -0.03699 -2.99160 D67 -1.16552 0.00000 0.00000 -0.04132 -0.04133 -1.20685 D68 -2.74894 -0.00004 0.00000 -0.07546 -0.07514 -2.82408 D69 -0.95721 0.00003 0.00000 -0.03623 -0.03658 -0.99379 D70 0.83189 -0.00001 0.00000 -0.04099 -0.04092 0.79097 D71 -0.56898 0.00000 0.00000 -0.07148 -0.07132 -0.64030 D72 1.22274 0.00007 0.00000 -0.03226 -0.03275 1.18999 D73 3.01184 0.00003 0.00000 -0.03702 -0.03710 2.97475 D74 0.56901 -0.00004 0.00000 -0.06714 -0.06705 0.50196 D75 -1.22202 -0.00006 0.00000 -0.01292 -0.01266 -1.23469 D76 -3.01166 -0.00004 0.00000 -0.01845 -0.01817 -3.02982 D77 2.74927 -0.00001 0.00000 -0.06642 -0.06651 2.68276 D78 0.95824 -0.00002 0.00000 -0.01219 -0.01213 0.94611 D79 -0.83140 -0.00001 0.00000 -0.01772 -0.01763 -0.84902 D80 -1.53662 -0.00001 0.00000 -0.07127 -0.07130 -1.60792 D81 2.95554 -0.00002 0.00000 -0.01705 -0.01692 2.93862 D82 1.16590 -0.00001 0.00000 -0.02258 -0.02242 1.14348 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.364172 0.001800 NO RMS Displacement 0.054580 0.001200 NO Predicted change in Energy=-5.056154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088421 0.705800 -0.744728 2 6 0 2.115538 -0.702293 -0.724866 3 1 0 2.601259 1.245987 -1.537741 4 1 0 2.666933 -1.241594 -1.493062 5 8 0 -1.870833 -1.125492 -0.258126 6 8 0 -1.836346 1.153687 -0.195934 7 6 0 -0.746053 0.704929 -0.950436 8 1 0 -0.514238 1.354893 -1.778839 9 6 0 -0.776396 -0.669345 -0.983491 10 1 0 -0.479072 -1.321863 -1.785846 11 6 0 0.822438 0.770585 1.425139 12 1 0 1.588892 1.125431 2.127770 13 1 0 -0.125807 1.183720 1.785651 14 6 0 0.805785 -0.788224 1.426027 15 1 0 -0.179772 -1.184749 1.695240 16 1 0 1.489877 -1.157226 2.203523 17 6 0 1.152406 1.355019 0.065098 18 1 0 1.019301 2.431363 -0.031584 19 6 0 1.235782 -1.378506 0.099992 20 1 0 1.140025 -2.459090 0.006990 21 6 0 -2.351764 0.005081 0.462910 22 1 0 -3.446390 0.019054 0.443196 23 1 0 -1.991145 -0.030489 1.501436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408494 0.000000 3 H 1.087968 2.166214 0.000000 4 H 2.164954 1.088580 2.488849 0.000000 5 O 4.389316 4.035852 5.221200 4.704239 0.000000 6 O 3.988179 4.397934 4.636950 5.263026 2.280288 7 C 2.841928 3.196851 3.441245 3.966341 2.257180 8 H 2.874811 3.501227 3.126708 4.116219 3.210175 9 C 3.186724 2.903663 3.922275 3.527556 1.389970 10 H 3.433273 2.870810 4.017941 3.160619 2.075931 11 C 2.513012 2.909296 3.488390 3.995864 3.698945 12 H 2.945651 3.428624 3.804654 4.458185 4.767478 13 H 3.396178 3.857897 4.299500 4.942824 3.543246 14 C 2.930774 2.519758 4.018166 3.491490 3.180315 15 H 3.830446 3.370182 4.908643 4.274603 2.584344 16 H 3.538545 3.028841 4.583411 3.880376 4.165944 17 C 1.397650 2.405036 2.163366 3.385861 3.923949 18 H 2.151548 3.391486 2.485200 4.282666 4.588617 19 C 2.405176 1.382616 3.381517 2.145870 3.137406 20 H 3.388371 2.138592 4.271884 2.462498 3.303640 21 C 4.654529 4.676321 5.484057 5.528774 1.424564 22 H 5.702361 5.728853 6.481013 6.535369 2.069836 23 H 4.714895 4.719385 5.652978 5.668464 2.075948 6 7 8 9 10 6 O 0.000000 7 C 1.399785 0.000000 8 H 2.072208 1.078166 0.000000 9 C 2.251041 1.375006 2.190626 0.000000 10 H 3.240118 2.208410 2.676996 1.076084 0.000000 11 C 3.137480 2.847426 3.520454 3.229732 4.047554 12 H 4.139162 3.886405 4.442680 4.300669 5.057877 13 H 2.617924 2.846071 3.589675 3.394887 4.377023 14 C 3.658228 3.207068 4.075117 2.884997 3.500251 15 H 3.433520 3.300176 4.316349 2.792346 3.496618 16 H 4.707597 4.291207 5.117267 3.940949 4.451845 17 C 3.006878 2.249016 2.485519 2.986279 3.640523 18 H 3.132760 2.634642 2.561919 3.707431 4.405595 19 C 3.992186 3.061334 3.750205 2.392844 2.549572 20 H 4.685310 3.805913 4.524625 2.803018 2.670022 21 C 1.420924 2.250699 3.197489 2.242479 3.213201 22 H 2.070778 3.115198 3.914003 3.104544 3.946095 23 H 2.075404 2.846537 3.854963 2.838769 3.841905 11 12 13 14 15 11 C 0.000000 12 H 1.098662 0.000000 13 H 1.095362 1.749468 0.000000 14 C 1.558898 2.183523 2.210374 0.000000 15 H 2.213755 2.941460 2.370809 1.095915 0.000000 16 H 2.183532 2.286059 2.874905 1.099383 1.745519 17 C 1.516626 2.120813 2.150227 2.562374 3.298861 18 H 2.217877 2.587026 2.483994 3.540615 4.182817 19 C 2.558410 3.241338 3.355648 1.513837 2.141530 20 H 3.541583 4.189031 4.246885 2.217471 2.493190 21 C 3.404033 4.422184 2.844946 3.395150 2.766204 22 H 4.444312 5.423645 3.766285 4.438316 3.699669 23 H 2.926396 3.813806 2.243784 2.898736 2.156607 16 17 18 19 20 16 H 0.000000 17 C 3.316341 0.000000 18 H 4.253835 1.088844 0.000000 19 C 2.130345 2.735018 3.818282 0.000000 20 H 2.577208 3.814571 4.892095 1.088798 0.000000 21 C 4.374802 3.776214 4.182755 3.862190 4.297976 22 H 5.371138 4.803820 5.097749 4.898337 5.231318 23 H 3.725584 3.723522 4.180150 3.767527 4.235057 21 22 23 21 C 0.000000 22 H 1.094893 0.000000 23 H 1.099930 1.800018 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 2.072021 0.749535 -0.738380 2 6 0 2.116054 -0.658116 -0.759231 3 1 0 2.572504 1.318422 -1.519122 4 1 0 2.668131 -1.168439 -1.546499 5 8 0 -1.861429 -1.142807 -0.276738 6 8 0 -1.853633 1.133901 -0.149241 7 6 0 -0.763686 0.720215 -0.924019 8 1 0 -0.545768 1.396436 -1.734993 9 6 0 -0.777903 -0.652811 -0.996384 10 1 0 -0.478776 -1.278395 -1.819260 11 6 0 0.821454 0.736705 1.441333 12 1 0 1.588808 1.080512 2.148456 13 1 0 -0.128950 1.127807 1.820266 14 6 0 0.823375 -0.821575 1.397489 15 1 0 -0.155368 -1.237575 1.662130 16 1 0 1.517551 -1.204411 2.159199 17 6 0 1.134360 1.363866 0.096375 18 1 0 0.987732 2.440849 0.031644 19 6 0 1.250545 -1.368323 0.052018 20 1 0 1.166979 -2.446876 -0.071358 21 6 0 -2.350441 -0.039293 0.479904 22 1 0 -3.445272 -0.038026 0.468326 23 1 0 -1.981747 -0.100266 1.514406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9009458 1.0075066 0.9489155 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 650.2652726708 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 -0.017576 -0.007169 -0.005373 Ang= -2.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487687890 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.005028861 0.003540912 0.004338657 2 6 0.001371365 0.000678779 -0.000276475 3 1 -0.000016797 0.000101244 0.000104119 4 1 -0.000370605 0.000134215 -0.000370600 5 8 0.001360685 -0.000835551 0.003190865 6 8 0.000637926 0.000730389 0.001690371 7 6 -0.001936329 0.014694712 -0.001696710 8 1 0.001045529 0.000066866 0.000374236 9 6 -0.000581123 -0.015273499 -0.002106866 10 1 -0.000098946 0.000358773 -0.000338219 11 6 -0.000320573 -0.000001040 -0.000079513 12 1 -0.000007712 -0.000204930 0.000094463 13 1 -0.000114859 0.000007422 -0.000008456 14 6 -0.000471712 -0.000322136 0.000067559 15 1 0.000320924 -0.000047360 0.000366171 16 1 0.000343125 0.000228834 -0.000236276 17 6 0.005367897 -0.004053793 -0.004523803 18 1 0.000696278 0.000007325 0.000365796 19 6 -0.000823696 -0.000032611 0.000571405 20 1 0.000114897 -0.000023473 0.000322993 21 6 -0.000866969 0.000078121 -0.000798941 22 1 -0.000033992 0.000102930 -0.000717375 23 1 -0.000586456 0.000063873 -0.000333401 ------------------------------------------------------------------- Cartesian Forces: Max 0.015273499 RMS 0.002970454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011713964 RMS 0.001253976 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03970 0.00159 0.00404 0.00578 0.00585 Eigenvalues --- 0.01338 0.01424 0.01751 0.01982 0.02258 Eigenvalues --- 0.02637 0.02825 0.03120 0.03457 0.03633 Eigenvalues --- 0.03876 0.04114 0.04355 0.04491 0.04722 Eigenvalues --- 0.04807 0.05482 0.06840 0.06858 0.07228 Eigenvalues --- 0.07877 0.08227 0.08276 0.08546 0.09033 Eigenvalues --- 0.10005 0.10164 0.10773 0.11456 0.11601 Eigenvalues --- 0.11670 0.13178 0.15442 0.18581 0.19608 Eigenvalues --- 0.23614 0.24273 0.26503 0.27009 0.28296 Eigenvalues --- 0.30844 0.31951 0.32491 0.32584 0.32745 Eigenvalues --- 0.32996 0.33690 0.33781 0.34282 0.35124 Eigenvalues --- 0.35161 0.35413 0.35805 0.35828 0.35886 Eigenvalues --- 0.36302 0.40612 0.48277 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 D23 1 0.61431 0.55240 0.15253 -0.15098 0.13112 D18 R11 D36 D34 D6 1 -0.12758 -0.12716 0.11579 -0.11344 -0.11206 RFO step: Lambda0=3.526583360D-06 Lambda=-1.75747323D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03300668 RMS(Int)= 0.00137484 Iteration 2 RMS(Cart)= 0.00164535 RMS(Int)= 0.00046206 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00046206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66167 0.00114 0.00000 -0.00134 -0.00101 2.66065 R2 2.05596 -0.00003 0.00000 0.00045 0.00045 2.05642 R3 2.64118 -0.00640 0.00000 -0.01981 -0.01969 2.62149 R4 2.05712 0.00001 0.00000 -0.00035 -0.00035 2.05677 R5 2.61276 0.00127 0.00000 0.00503 0.00522 2.61799 R6 2.62666 0.00019 0.00000 0.00130 0.00129 2.62795 R7 2.69204 0.00169 0.00000 0.00163 0.00138 2.69341 R8 2.64521 0.00001 0.00000 -0.00867 -0.00851 2.63670 R9 2.68516 0.00165 0.00000 0.00425 0.00411 2.68927 R10 2.03744 -0.00002 0.00000 -0.00098 -0.00098 2.03646 R11 2.59838 0.01171 0.00000 0.03332 0.03342 2.63181 R12 4.25002 0.00060 0.00000 0.06366 0.06363 4.31365 R13 2.03350 0.00001 0.00000 0.00112 0.00112 2.03462 R14 4.52182 -0.00030 0.00000 -0.06820 -0.06825 4.45357 R15 2.07617 -0.00001 0.00000 0.00024 0.00024 2.07641 R16 2.06993 0.00010 0.00000 0.00033 0.00033 2.07026 R17 2.94589 -0.00016 0.00000 -0.00139 -0.00158 2.94431 R18 2.86601 0.00047 0.00000 -0.00059 -0.00067 2.86533 R19 2.07098 -0.00018 0.00000 -0.00054 -0.00054 2.07044 R20 2.07753 -0.00003 0.00000 -0.00053 -0.00053 2.07700 R21 2.86074 -0.00037 0.00000 0.00090 0.00084 2.86158 R22 2.05762 -0.00011 0.00000 0.00029 0.00029 2.05790 R23 2.05753 -0.00001 0.00000 0.00036 0.00036 2.05789 R24 2.06905 0.00005 0.00000 0.00403 0.00403 2.07308 R25 2.07857 -0.00051 0.00000 -0.00211 -0.00211 2.07646 A1 2.09159 -0.00033 0.00000 -0.00101 -0.00098 2.09061 A2 2.05907 0.00129 0.00000 0.00539 0.00531 2.06437 A3 2.10294 -0.00080 0.00000 -0.00181 -0.00181 2.10114 A4 2.08872 0.00016 0.00000 0.00130 0.00130 2.09002 A5 2.07728 -0.00032 0.00000 -0.00564 -0.00565 2.07163 A6 2.09556 0.00023 0.00000 0.00228 0.00226 2.09782 A7 1.84368 -0.00021 0.00000 0.02088 0.01762 1.86130 A8 1.84763 -0.00003 0.00000 0.01797 0.01502 1.86265 A9 1.96964 0.00052 0.00000 0.01652 0.01658 1.98621 A10 1.89251 -0.00103 0.00000 0.00502 0.00387 1.89637 A11 1.89804 0.00163 0.00000 -0.02049 -0.02013 1.87792 A12 2.20036 0.00075 0.00000 0.01033 0.01014 2.21051 A13 1.56199 -0.00012 0.00000 -0.00716 -0.00707 1.55492 A14 1.89482 -0.00146 0.00000 -0.01820 -0.01824 1.87658 A15 1.91010 -0.00088 0.00000 -0.00522 -0.00597 1.90413 A16 1.99070 0.00082 0.00000 0.00785 0.00841 1.99911 A17 1.90558 0.00086 0.00000 -0.02646 -0.02594 1.87964 A18 2.23685 0.00014 0.00000 -0.00938 -0.00947 2.22737 A19 1.84083 -0.00113 0.00000 0.00908 0.00899 1.84983 A20 1.49629 0.00043 0.00000 0.02581 0.02590 1.52219 A21 1.84588 0.00014 0.00000 -0.00002 -0.00003 1.84584 A22 1.90715 -0.00062 0.00000 -0.00172 -0.00168 1.90547 A23 1.87262 -0.00030 0.00000 0.00148 0.00151 1.87413 A24 1.94734 0.00005 0.00000 0.00127 0.00127 1.94861 A25 1.91575 -0.00003 0.00000 -0.00056 -0.00055 1.91520 A26 1.96944 0.00069 0.00000 -0.00043 -0.00049 1.96895 A27 1.95147 0.00053 0.00000 -0.00016 -0.00020 1.95127 A28 1.90644 -0.00045 0.00000 -0.00064 -0.00060 1.90585 A29 1.96749 -0.00027 0.00000 -0.00107 -0.00109 1.96640 A30 1.83840 -0.00002 0.00000 0.00340 0.00340 1.84179 A31 1.90661 0.00008 0.00000 0.00241 0.00243 1.90904 A32 1.88794 0.00013 0.00000 -0.00379 -0.00380 1.88414 A33 1.74103 0.00039 0.00000 -0.00509 -0.00517 1.73586 A34 2.07865 -0.00015 0.00000 0.01153 0.01132 2.08997 A35 2.08242 0.00003 0.00000 -0.00139 -0.00125 2.08117 A36 1.68090 0.00067 0.00000 -0.02112 -0.02086 1.66004 A37 1.71374 -0.00056 0.00000 0.01123 0.01117 1.72490 A38 2.01968 -0.00012 0.00000 -0.00310 -0.00316 2.01651 A39 1.69107 -0.00038 0.00000 0.02069 0.02065 1.71173 A40 2.10902 -0.00100 0.00000 -0.00290 -0.00315 2.10587 A41 2.08334 0.00101 0.00000 -0.00059 -0.00050 2.08284 A42 1.61302 0.00137 0.00000 0.00642 0.00651 1.61953 A43 1.75331 -0.00077 0.00000 -0.00665 -0.00666 1.74664 A44 2.02286 -0.00011 0.00000 -0.00479 -0.00491 2.01795 A45 1.85916 0.00269 0.00000 0.01606 0.01347 1.87263 A46 1.91615 -0.00056 0.00000 -0.00167 -0.00097 1.91519 A47 1.91935 -0.00074 0.00000 -0.00319 -0.00259 1.91676 A48 1.92195 -0.00061 0.00000 -0.00546 -0.00471 1.91724 A49 1.92304 -0.00090 0.00000 -0.00430 -0.00379 1.91925 A50 1.92324 0.00018 0.00000 -0.00101 -0.00107 1.92217 D1 0.02125 -0.00022 0.00000 -0.01118 -0.01119 0.01006 D2 -2.89863 -0.00059 0.00000 -0.00107 -0.00118 -2.89981 D3 2.90529 0.00034 0.00000 -0.00049 -0.00044 2.90485 D4 -0.01460 -0.00003 0.00000 0.00963 0.00958 -0.00502 D5 -1.16219 -0.00130 0.00000 0.00690 0.00675 -1.15544 D6 0.63377 -0.00031 0.00000 -0.01772 -0.01780 0.61597 D7 -2.99838 -0.00088 0.00000 -0.00285 -0.00291 -3.00129 D8 1.72010 -0.00065 0.00000 0.01780 0.01771 1.73782 D9 -2.76712 0.00033 0.00000 -0.00682 -0.00684 -2.77396 D10 -0.11609 -0.00024 0.00000 0.00806 0.00805 -0.10804 D11 1.12149 0.00141 0.00000 0.00757 0.00767 1.12916 D12 -0.57128 0.00022 0.00000 -0.01220 -0.01212 -0.58340 D13 2.97378 0.00056 0.00000 0.01236 0.01250 2.98628 D14 -1.79750 0.00105 0.00000 0.01785 0.01786 -1.77965 D15 2.79291 -0.00014 0.00000 -0.00192 -0.00193 2.79098 D16 0.05478 0.00019 0.00000 0.02265 0.02269 0.07747 D17 -0.21275 0.00123 0.00000 0.08561 0.08557 -0.12718 D18 -2.84930 0.00108 0.00000 0.09941 0.09975 -2.74954 D19 1.79404 -0.00013 0.00000 0.07899 0.07908 1.87311 D20 0.34285 -0.00102 0.00000 -0.13033 -0.13061 0.21224 D21 2.42348 -0.00050 0.00000 -0.12846 -0.12894 2.29454 D22 -1.74081 -0.00112 0.00000 -0.13283 -0.13255 -1.87336 D23 2.73861 -0.00026 0.00000 -0.03447 -0.03437 2.70424 D24 0.21688 -0.00083 0.00000 -0.07613 -0.07621 0.14068 D25 -1.84042 0.00058 0.00000 -0.04580 -0.04574 -1.88616 D26 -0.34480 0.00083 0.00000 0.12727 0.12740 -0.21740 D27 -2.42165 0.00026 0.00000 0.12286 0.12326 -2.29839 D28 1.73647 0.00104 0.00000 0.13055 0.13014 1.86660 D29 -0.00211 -0.00025 0.00000 -0.00642 -0.00625 -0.00835 D30 2.54279 0.00010 0.00000 -0.01598 -0.01590 2.52689 D31 -2.05003 -0.00021 0.00000 0.02221 0.02216 -2.02786 D32 -2.41981 -0.00067 0.00000 -0.05751 -0.05742 -2.47723 D33 0.12509 -0.00032 0.00000 -0.06707 -0.06707 0.05802 D34 1.81546 -0.00063 0.00000 -0.02888 -0.02901 1.78645 D35 2.05725 0.00031 0.00000 -0.03817 -0.03791 2.01934 D36 -1.68104 0.00066 0.00000 -0.04774 -0.04756 -1.72860 D37 0.00933 0.00035 0.00000 -0.00954 -0.00950 -0.00017 D38 3.03977 -0.00072 0.00000 -0.00825 -0.00863 3.03114 D39 0.92744 -0.00083 0.00000 -0.01342 -0.01385 0.91360 D40 -1.11798 -0.00074 0.00000 -0.00784 -0.00813 -1.12612 D41 -1.25329 0.00002 0.00000 0.00382 0.00373 -1.24956 D42 2.91756 -0.00009 0.00000 -0.00136 -0.00149 2.91608 D43 0.87214 0.00000 0.00000 0.00423 0.00423 0.87636 D44 0.98393 0.00041 0.00000 0.00741 0.00741 0.99134 D45 -1.12840 0.00030 0.00000 0.00224 0.00219 -1.12621 D46 3.10936 0.00039 0.00000 0.00782 0.00790 3.11727 D47 -3.04653 0.00175 0.00000 0.02535 0.02575 -3.02078 D48 -0.92664 0.00091 0.00000 0.02603 0.02649 -0.90015 D49 1.11360 0.00100 0.00000 0.02164 0.02197 1.13557 D50 -0.99556 0.00054 0.00000 0.01106 0.01085 -0.98471 D51 1.12433 -0.00030 0.00000 0.01175 0.01159 1.13592 D52 -3.11861 -0.00021 0.00000 0.00735 0.00708 -3.11154 D53 1.24684 0.00067 0.00000 0.00998 0.01026 1.25711 D54 -2.91646 -0.00016 0.00000 0.01067 0.01101 -2.90545 D55 -0.87621 -0.00007 0.00000 0.00627 0.00649 -0.86973 D56 2.12942 -0.00025 0.00000 -0.03600 -0.03599 2.09344 D57 0.10164 -0.00025 0.00000 -0.03967 -0.03966 0.06197 D58 -1.99764 0.00006 0.00000 -0.03375 -0.03375 -2.03140 D59 0.09446 -0.00007 0.00000 -0.03566 -0.03565 0.05880 D60 -1.93333 -0.00008 0.00000 -0.03933 -0.03933 -1.97266 D61 2.25058 0.00024 0.00000 -0.03341 -0.03342 2.21716 D62 -2.07206 -0.00061 0.00000 -0.03558 -0.03554 -2.10760 D63 2.18334 -0.00061 0.00000 -0.03925 -0.03921 2.14412 D64 0.08406 -0.00029 0.00000 -0.03332 -0.03330 0.05076 D65 1.46129 -0.00041 0.00000 0.02898 0.02906 1.49035 D66 -2.99160 0.00041 0.00000 0.01324 0.01312 -2.97849 D67 -1.20685 0.00010 0.00000 0.01435 0.01436 -1.19248 D68 -2.82408 -0.00042 0.00000 0.02947 0.02956 -2.79452 D69 -0.99379 0.00041 0.00000 0.01373 0.01361 -0.98018 D70 0.79097 0.00009 0.00000 0.01484 0.01486 0.80583 D71 -0.64030 0.00014 0.00000 0.03039 0.03044 -0.60986 D72 1.18999 0.00097 0.00000 0.01465 0.01449 1.20448 D73 2.97475 0.00065 0.00000 0.01576 0.01574 2.99049 D74 0.50196 -0.00054 0.00000 0.02425 0.02429 0.52625 D75 -1.23469 -0.00080 0.00000 -0.00354 -0.00345 -1.23814 D76 -3.02982 -0.00061 0.00000 0.00141 0.00150 -3.02832 D77 2.68276 0.00001 0.00000 0.02509 0.02508 2.70784 D78 0.94611 -0.00024 0.00000 -0.00270 -0.00266 0.94345 D79 -0.84902 -0.00005 0.00000 0.00225 0.00229 -0.84674 D80 -1.60792 0.00010 0.00000 0.02833 0.02832 -1.57960 D81 2.93862 -0.00015 0.00000 0.00054 0.00057 2.93919 D82 1.14348 0.00003 0.00000 0.00548 0.00552 1.14900 Item Value Threshold Converged? Maximum Force 0.011714 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.234158 0.001800 NO RMS Displacement 0.032717 0.001200 NO Predicted change in Energy=-1.038321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.098115 0.710148 -0.745856 2 6 0 2.118481 -0.697642 -0.738467 3 1 0 2.615690 1.254102 -1.533528 4 1 0 2.659828 -1.234021 -1.515545 5 8 0 -1.828960 -1.140666 -0.180897 6 8 0 -1.816234 1.153265 -0.162954 7 6 0 -0.754075 0.702643 -0.947538 8 1 0 -0.518972 1.351388 -1.775291 9 6 0 -0.769616 -0.689899 -0.960972 10 1 0 -0.504799 -1.342280 -1.775527 11 6 0 0.829792 0.770581 1.421736 12 1 0 1.582712 1.124689 2.139409 13 1 0 -0.125779 1.180993 1.766188 14 6 0 0.818506 -0.787436 1.418789 15 1 0 -0.160527 -1.187771 1.704502 16 1 0 1.520457 -1.155376 2.180307 17 6 0 1.181638 1.358484 0.069092 18 1 0 1.060138 2.437006 -0.020013 19 6 0 1.229998 -1.371458 0.083631 20 1 0 1.133624 -2.452353 -0.007320 21 6 0 -2.377859 0.005766 0.463977 22 1 0 -3.468261 0.011794 0.343752 23 1 0 -2.115057 -0.005278 1.530845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407957 0.000000 3 H 1.088209 2.165328 0.000000 4 H 2.165118 1.088397 2.488579 0.000000 5 O 4.377969 4.011165 5.226800 4.683931 0.000000 6 O 3.982243 4.386235 4.640107 5.250120 2.294037 7 C 2.859322 3.202513 3.464508 3.965858 2.267356 8 H 2.884453 3.497097 3.145476 4.105676 3.235506 9 C 3.198482 2.896666 3.945537 3.516348 1.390654 10 H 3.471001 2.893553 4.066598 3.177133 2.082521 11 C 2.512121 2.912538 3.486662 3.999385 3.645580 12 H 2.960108 3.448204 3.817625 4.481337 4.706927 13 H 3.387884 3.852177 4.290585 4.935754 3.475927 14 C 2.926747 2.520268 4.014216 3.492881 3.113333 15 H 3.835077 3.376715 4.914771 4.280800 2.518058 16 H 3.517997 3.014365 4.560449 3.868291 4.098060 17 C 1.387231 2.399476 2.153090 3.378935 3.920707 18 H 2.141561 3.385600 2.471787 4.274583 4.601360 19 C 2.403073 1.385379 3.380668 2.149574 3.079036 20 H 3.387785 2.140917 4.273598 2.467463 3.244620 21 C 4.689796 4.707199 5.521223 5.552825 1.425293 22 H 5.714848 5.734648 6.487062 6.523995 2.071408 23 H 4.842109 4.853039 5.775499 5.795672 2.073889 6 7 8 9 10 6 O 0.000000 7 C 1.395282 0.000000 8 H 2.078888 1.077646 0.000000 9 C 2.264839 1.392693 2.211966 0.000000 10 H 3.247768 2.220228 2.693706 1.076675 0.000000 11 C 3.107916 2.850738 3.518165 3.220001 4.058054 12 H 4.105426 3.894604 4.448971 4.294012 5.076452 13 H 2.565150 2.826284 3.567311 3.369297 4.365124 14 C 3.634568 3.208247 4.070082 2.862675 3.501806 15 H 3.421872 3.310480 4.322589 2.779140 3.500428 16 H 4.685532 4.290589 5.107827 3.915194 4.448058 17 C 3.013834 2.282685 2.508759 3.010697 3.679785 18 H 3.153084 2.675760 2.598683 3.743119 4.451276 19 C 3.964159 3.049877 3.732074 2.356730 2.542998 20 H 4.661155 3.794920 4.508352 2.763697 2.653912 21 C 1.423101 2.261566 3.206319 2.258511 3.215736 22 H 2.070966 3.084073 3.870810 3.078533 3.886768 23 H 2.073758 2.914756 3.913894 2.913429 3.913131 11 12 13 14 15 11 C 0.000000 12 H 1.098789 0.000000 13 H 1.095536 1.749687 0.000000 14 C 1.558061 2.181634 2.210673 0.000000 15 H 2.212652 2.928395 2.369822 1.095630 0.000000 16 H 2.182146 2.281282 2.887943 1.099102 1.747326 17 C 1.516269 2.121729 2.149645 2.560961 3.310496 18 H 2.215553 2.580381 2.484850 3.539148 4.195591 19 C 2.557151 3.252904 3.344269 1.514283 2.143484 20 H 3.538618 4.195874 4.234694 2.214731 2.490850 21 C 3.433841 4.443555 2.854606 3.428933 2.807133 22 H 4.495672 5.474966 3.816089 4.491197 3.772493 23 H 3.047293 3.914163 2.328058 3.038111 2.290989 16 17 18 19 20 16 H 0.000000 17 C 3.300231 0.000000 18 H 4.237749 1.088996 0.000000 19 C 2.127701 2.730409 3.813659 0.000000 20 H 2.572451 3.811905 4.889928 1.088987 0.000000 21 C 4.414851 3.828288 4.238513 3.880469 4.312190 22 H 5.442659 4.848770 5.149794 4.904558 5.231885 23 H 3.868009 3.855485 4.295553 3.892334 4.348339 21 22 23 21 C 0.000000 22 H 1.097027 0.000000 23 H 1.098815 1.800178 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 2.089608 0.740392 -0.720846 2 6 0 2.118679 -0.666990 -0.748666 3 1 0 2.609370 1.307107 -1.490834 4 1 0 2.668858 -1.180369 -1.535021 5 8 0 -1.829789 -1.147739 -0.231057 6 8 0 -1.831463 1.145049 -0.155419 7 6 0 -0.760977 0.720733 -0.943344 8 1 0 -0.524041 1.391506 -1.752817 9 6 0 -0.767757 -0.671099 -0.991858 10 1 0 -0.493108 -1.301170 -1.820596 11 6 0 0.805570 0.738612 1.438319 12 1 0 1.551157 1.079095 2.170103 13 1 0 -0.154957 1.134449 1.786026 14 6 0 0.804000 -0.818878 1.396164 15 1 0 -0.174528 -1.232181 1.664622 16 1 0 1.502800 -1.201612 2.153276 17 6 0 1.163349 1.362473 0.103455 18 1 0 1.035778 2.442141 0.040583 19 6 0 1.228589 -1.366629 0.049781 20 1 0 1.139591 -2.445456 -0.068983 21 6 0 -2.390376 -0.021230 0.438404 22 1 0 -3.479914 -0.018767 0.310460 23 1 0 -2.135095 -0.057523 1.506537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9051303 1.0096315 0.9470778 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 650.0578099782 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= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.002846 0.004079 0.002242 Ang= 0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488576251 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0094 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 0.000279489 -0.000020720 -0.000228028 2 6 0.000190779 -0.000167054 0.000255682 3 1 0.000031551 -0.000015039 0.000010803 4 1 -0.000179991 0.000015645 -0.000130312 5 8 0.000501173 0.000001172 0.000227273 6 8 0.000242948 -0.000107864 0.000133628 7 6 -0.000623039 -0.002552230 -0.000287327 8 1 0.000250632 -0.000079366 0.000019941 9 6 0.000417369 0.002523719 0.000077417 10 1 -0.000329987 0.000050331 -0.000085507 11 6 -0.000031302 0.000085241 0.000000307 12 1 -0.000131294 0.000078081 0.000105970 13 1 -0.000047992 -0.000028408 -0.000167585 14 6 0.000043291 -0.000058569 -0.000076178 15 1 -0.000023944 -0.000007190 0.000116795 16 1 0.000091916 -0.000018484 -0.000090211 17 6 -0.000384438 0.000089132 0.000072795 18 1 0.000234939 0.000040896 0.000189015 19 6 -0.000455864 0.000141846 -0.000105049 20 1 0.000113271 -0.000001172 -0.000015359 21 6 -0.000062678 0.000079435 -0.000075352 22 1 0.000013857 -0.000022329 -0.000097571 23 1 -0.000140687 -0.000027073 0.000148856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002552230 RMS 0.000468044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002085739 RMS 0.000203665 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03944 0.00230 0.00293 0.00573 0.00598 Eigenvalues --- 0.01385 0.01421 0.01749 0.01966 0.02242 Eigenvalues --- 0.02646 0.02821 0.03130 0.03457 0.03611 Eigenvalues --- 0.03875 0.04114 0.04356 0.04479 0.04734 Eigenvalues --- 0.04798 0.05477 0.06842 0.06858 0.07228 Eigenvalues --- 0.07866 0.08229 0.08271 0.08546 0.09017 Eigenvalues --- 0.09998 0.10165 0.10773 0.11455 0.11613 Eigenvalues --- 0.11666 0.13174 0.15445 0.18583 0.19823 Eigenvalues --- 0.23608 0.24285 0.26507 0.26956 0.28286 Eigenvalues --- 0.30841 0.32049 0.32491 0.32549 0.32751 Eigenvalues --- 0.33008 0.33694 0.33808 0.34310 0.35124 Eigenvalues --- 0.35161 0.35448 0.35805 0.35828 0.35885 Eigenvalues --- 0.36437 0.40579 0.48269 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 D23 1 -0.60887 -0.55704 -0.15256 0.15240 -0.12662 R11 D18 D36 D34 D6 1 0.12603 0.12499 -0.11360 0.11235 0.11168 RFO step: Lambda0=1.125595764D-06 Lambda=-1.59199033D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01458792 RMS(Int)= 0.00023778 Iteration 2 RMS(Cart)= 0.00028955 RMS(Int)= 0.00008478 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66065 -0.00010 0.00000 -0.00057 -0.00048 2.66017 R2 2.05642 0.00000 0.00000 0.00003 0.00003 2.05645 R3 2.62149 0.00024 0.00000 0.00080 0.00084 2.62233 R4 2.05677 0.00000 0.00000 -0.00006 -0.00006 2.05672 R5 2.61799 -0.00012 0.00000 0.00141 0.00145 2.61944 R6 2.62795 -0.00009 0.00000 0.00231 0.00230 2.63026 R7 2.69341 -0.00021 0.00000 -0.00053 -0.00056 2.69285 R8 2.63670 0.00003 0.00000 -0.00222 -0.00220 2.63451 R9 2.68927 -0.00023 0.00000 0.00129 0.00129 2.69056 R10 2.03646 -0.00001 0.00000 -0.00025 -0.00025 2.03621 R11 2.63181 -0.00209 0.00000 -0.01195 -0.01194 2.61987 R12 4.31365 0.00010 0.00000 0.02565 0.02563 4.33928 R13 2.03462 -0.00005 0.00000 0.00067 0.00067 2.03530 R14 4.45357 -0.00021 0.00000 -0.04430 -0.04429 4.40929 R15 2.07641 0.00000 0.00000 0.00005 0.00005 2.07646 R16 2.07026 -0.00002 0.00000 -0.00011 -0.00011 2.07016 R17 2.94431 0.00000 0.00000 0.00022 0.00015 2.94445 R18 2.86533 -0.00008 0.00000 -0.00072 -0.00075 2.86459 R19 2.07044 0.00005 0.00000 0.00004 0.00004 2.07048 R20 2.07700 0.00000 0.00000 -0.00030 -0.00030 2.07670 R21 2.86158 -0.00008 0.00000 0.00048 0.00045 2.86203 R22 2.05790 0.00000 0.00000 0.00027 0.00027 2.05817 R23 2.05789 -0.00001 0.00000 0.00014 0.00014 2.05802 R24 2.07308 0.00000 0.00000 0.00177 0.00177 2.07485 R25 2.07646 0.00011 0.00000 0.00017 0.00017 2.07663 A1 2.09061 0.00005 0.00000 0.00026 0.00027 2.09088 A2 2.06437 -0.00017 0.00000 0.00007 0.00006 2.06443 A3 2.10114 0.00010 0.00000 -0.00033 -0.00032 2.10081 A4 2.09002 -0.00001 0.00000 -0.00001 -0.00002 2.09000 A5 2.07163 0.00000 0.00000 -0.00159 -0.00161 2.07001 A6 2.09782 -0.00002 0.00000 -0.00037 -0.00038 2.09744 A7 1.86130 0.00005 0.00000 0.00426 0.00370 1.86500 A8 1.86265 0.00002 0.00000 0.00305 0.00255 1.86520 A9 1.98621 0.00001 0.00000 0.00580 0.00578 1.99200 A10 1.89637 0.00019 0.00000 0.00516 0.00495 1.90133 A11 1.87792 -0.00031 0.00000 -0.01401 -0.01393 1.86398 A12 2.21051 -0.00012 0.00000 0.00292 0.00288 2.21339 A13 1.55492 -0.00002 0.00000 -0.00306 -0.00305 1.55187 A14 1.87658 0.00016 0.00000 -0.00542 -0.00544 1.87113 A15 1.90413 0.00021 0.00000 0.00054 0.00045 1.90458 A16 1.99911 -0.00011 0.00000 -0.00406 -0.00395 1.99516 A17 1.87964 -0.00038 0.00000 -0.01534 -0.01525 1.86439 A18 2.22737 -0.00010 0.00000 -0.00355 -0.00368 2.22369 A19 1.84983 0.00024 0.00000 0.00899 0.00898 1.85881 A20 1.52219 0.00005 0.00000 0.01559 0.01558 1.53777 A21 1.84584 -0.00002 0.00000 -0.00076 -0.00077 1.84508 A22 1.90547 0.00007 0.00000 0.00182 0.00184 1.90731 A23 1.87413 0.00004 0.00000 0.00260 0.00261 1.87674 A24 1.94861 0.00002 0.00000 -0.00009 -0.00009 1.94852 A25 1.91520 0.00000 0.00000 -0.00283 -0.00282 1.91238 A26 1.96895 -0.00010 0.00000 -0.00058 -0.00063 1.96832 A27 1.95127 -0.00005 0.00000 -0.00227 -0.00227 1.94900 A28 1.90585 0.00008 0.00000 0.00220 0.00221 1.90806 A29 1.96640 -0.00005 0.00000 -0.00003 -0.00006 1.96633 A30 1.84179 0.00000 0.00000 0.00153 0.00152 1.84332 A31 1.90904 0.00003 0.00000 0.00013 0.00014 1.90917 A32 1.88414 -0.00001 0.00000 -0.00142 -0.00141 1.88273 A33 1.73586 0.00002 0.00000 -0.00214 -0.00217 1.73369 A34 2.08997 0.00016 0.00000 0.00436 0.00431 2.09428 A35 2.08117 -0.00009 0.00000 -0.00061 -0.00058 2.08059 A36 1.66004 -0.00025 0.00000 -0.01369 -0.01364 1.64641 A37 1.72490 0.00024 0.00000 0.01272 0.01272 1.73762 A38 2.01651 -0.00008 0.00000 -0.00233 -0.00231 2.01420 A39 1.71173 0.00006 0.00000 0.01046 0.01045 1.72218 A40 2.10587 0.00015 0.00000 -0.00204 -0.00211 2.10377 A41 2.08284 -0.00015 0.00000 -0.00312 -0.00311 2.07973 A42 1.61953 -0.00020 0.00000 0.00273 0.00277 1.62230 A43 1.74664 0.00013 0.00000 -0.00127 -0.00127 1.74537 A44 2.01795 0.00001 0.00000 0.00014 0.00009 2.01804 A45 1.87263 -0.00047 0.00000 0.00106 0.00061 1.87324 A46 1.91519 0.00007 0.00000 0.00042 0.00051 1.91569 A47 1.91676 0.00014 0.00000 0.00062 0.00075 1.91751 A48 1.91724 0.00011 0.00000 -0.00083 -0.00074 1.91651 A49 1.91925 0.00018 0.00000 0.00052 0.00064 1.91989 A50 1.92217 -0.00004 0.00000 -0.00170 -0.00171 1.92046 D1 0.01006 -0.00007 0.00000 -0.00894 -0.00894 0.00112 D2 -2.89981 0.00007 0.00000 0.00059 0.00057 -2.89924 D3 2.90485 -0.00016 0.00000 -0.00898 -0.00897 2.89589 D4 -0.00502 -0.00002 0.00000 0.00055 0.00054 -0.00447 D5 -1.15544 0.00028 0.00000 0.01153 0.01150 -1.14394 D6 0.61597 0.00004 0.00000 -0.00479 -0.00482 0.61115 D7 -3.00129 0.00000 0.00000 -0.00210 -0.00211 -3.00340 D8 1.73782 0.00018 0.00000 0.01158 0.01156 1.74938 D9 -2.77396 -0.00006 0.00000 -0.00475 -0.00476 -2.77872 D10 -0.10804 -0.00009 0.00000 -0.00205 -0.00205 -0.11008 D11 1.12916 -0.00019 0.00000 0.00224 0.00228 1.13144 D12 -0.58340 -0.00003 0.00000 -0.00701 -0.00698 -0.59038 D13 2.98628 -0.00004 0.00000 0.00632 0.00634 2.99262 D14 -1.77965 -0.00005 0.00000 0.01177 0.01178 -1.76786 D15 2.79098 0.00011 0.00000 0.00252 0.00252 2.79350 D16 0.07747 0.00010 0.00000 0.01585 0.01584 0.09331 D17 -0.12718 0.00001 0.00000 0.03442 0.03447 -0.09271 D18 -2.74954 0.00004 0.00000 0.04627 0.04640 -2.70315 D19 1.87311 0.00020 0.00000 0.03717 0.03722 1.91034 D20 0.21224 -0.00008 0.00000 -0.05485 -0.05482 0.15742 D21 2.29454 -0.00018 0.00000 -0.05500 -0.05506 2.23949 D22 -1.87336 -0.00010 0.00000 -0.05644 -0.05637 -1.92973 D23 2.70424 0.00008 0.00000 -0.01371 -0.01371 2.69053 D24 0.14068 0.00003 0.00000 -0.03299 -0.03308 0.10759 D25 -1.88616 -0.00009 0.00000 -0.02184 -0.02187 -1.90803 D26 -0.21740 0.00007 0.00000 0.05444 0.05439 -0.16301 D27 -2.29839 0.00020 0.00000 0.05378 0.05384 -2.24455 D28 1.86660 0.00006 0.00000 0.05610 0.05602 1.92262 D29 -0.00835 -0.00003 0.00000 -0.00103 -0.00098 -0.00934 D30 2.52689 -0.00004 0.00000 -0.01479 -0.01474 2.51215 D31 -2.02786 0.00018 0.00000 0.01188 0.01188 -2.01598 D32 -2.47723 -0.00016 0.00000 -0.02489 -0.02489 -2.50211 D33 0.05802 -0.00017 0.00000 -0.03865 -0.03864 0.01938 D34 1.78645 0.00005 0.00000 -0.01198 -0.01202 1.77443 D35 2.01934 -0.00021 0.00000 -0.01771 -0.01767 2.00167 D36 -1.72860 -0.00022 0.00000 -0.03148 -0.03143 -1.76003 D37 -0.00017 0.00000 0.00000 -0.00481 -0.00481 -0.00497 D38 3.03114 0.00012 0.00000 -0.00264 -0.00272 3.02842 D39 0.91360 0.00002 0.00000 -0.00330 -0.00341 0.91018 D40 -1.12612 0.00011 0.00000 -0.00017 -0.00021 -1.12633 D41 -1.24956 0.00008 0.00000 0.00064 0.00063 -1.24893 D42 2.91608 -0.00002 0.00000 -0.00001 -0.00006 2.91601 D43 0.87636 0.00007 0.00000 0.00311 0.00314 0.87950 D44 0.99134 -0.00002 0.00000 0.00134 0.00132 0.99266 D45 -1.12621 -0.00013 0.00000 0.00069 0.00062 -1.12558 D46 3.11727 -0.00004 0.00000 0.00381 0.00382 3.12109 D47 -3.02078 -0.00020 0.00000 0.00722 0.00731 -3.01347 D48 -0.90015 -0.00008 0.00000 0.00718 0.00728 -0.89287 D49 1.13557 -0.00010 0.00000 0.00775 0.00781 1.14338 D50 -0.98471 -0.00002 0.00000 0.00497 0.00491 -0.97979 D51 1.13592 0.00010 0.00000 0.00493 0.00488 1.14080 D52 -3.11154 0.00008 0.00000 0.00550 0.00541 -3.10613 D53 1.25711 -0.00007 0.00000 0.00782 0.00793 1.26504 D54 -2.90545 0.00005 0.00000 0.00778 0.00790 -2.89755 D55 -0.86973 0.00003 0.00000 0.00835 0.00843 -0.86129 D56 2.09344 -0.00005 0.00000 -0.02448 -0.02448 2.06896 D57 0.06197 -0.00008 0.00000 -0.02639 -0.02639 0.03559 D58 -2.03140 -0.00009 0.00000 -0.02608 -0.02608 -2.05748 D59 0.05880 -0.00008 0.00000 -0.02462 -0.02462 0.03418 D60 -1.97266 -0.00010 0.00000 -0.02652 -0.02653 -1.99919 D61 2.21716 -0.00012 0.00000 -0.02621 -0.02622 2.19093 D62 -2.10760 -0.00002 0.00000 -0.02035 -0.02034 -2.12794 D63 2.14412 -0.00004 0.00000 -0.02225 -0.02225 2.12187 D64 0.05076 -0.00006 0.00000 -0.02195 -0.02195 0.02881 D65 1.49035 0.00006 0.00000 0.02020 0.02022 1.51057 D66 -2.97849 -0.00004 0.00000 0.01034 0.01030 -2.96819 D67 -1.19248 0.00010 0.00000 0.01724 0.01724 -1.17524 D68 -2.79452 0.00005 0.00000 0.01926 0.01928 -2.77524 D69 -0.98018 -0.00005 0.00000 0.00940 0.00936 -0.97082 D70 0.80583 0.00009 0.00000 0.01630 0.01631 0.82213 D71 -0.60986 0.00000 0.00000 0.01655 0.01656 -0.59331 D72 1.20448 -0.00009 0.00000 0.00669 0.00663 1.21112 D73 2.99049 0.00004 0.00000 0.01358 0.01358 3.00407 D74 0.52625 0.00008 0.00000 0.01870 0.01871 0.54497 D75 -1.23814 0.00011 0.00000 0.00507 0.00510 -1.23304 D76 -3.02832 0.00006 0.00000 0.00510 0.00511 -3.02321 D77 2.70784 0.00001 0.00000 0.01582 0.01582 2.72366 D78 0.94345 0.00004 0.00000 0.00219 0.00220 0.94565 D79 -0.84674 -0.00001 0.00000 0.00222 0.00222 -0.84452 D80 -1.57960 0.00002 0.00000 0.01693 0.01694 -1.56267 D81 2.93919 0.00004 0.00000 0.00331 0.00332 2.94251 D82 1.14900 -0.00001 0.00000 0.00334 0.00334 1.15234 Item Value Threshold Converged? Maximum Force 0.002086 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.083952 0.001800 NO RMS Displacement 0.014564 0.001200 NO Predicted change in Energy=-8.237925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.106992 0.710863 -0.745664 2 6 0 2.118606 -0.696791 -0.744393 3 1 0 2.629130 1.255279 -1.530022 4 1 0 2.650872 -1.233163 -1.527682 5 8 0 -1.804265 -1.144206 -0.145328 6 8 0 -1.802841 1.150656 -0.146824 7 6 0 -0.755113 0.694936 -0.945671 8 1 0 -0.519764 1.341658 -1.774767 9 6 0 -0.762218 -0.691414 -0.949336 10 1 0 -0.519517 -1.344783 -1.770435 11 6 0 0.826523 0.771978 1.418431 12 1 0 1.565498 1.130287 2.148445 13 1 0 -0.136322 1.178139 1.747127 14 6 0 0.821505 -0.786146 1.413863 15 1 0 -0.154537 -1.188439 1.707037 16 1 0 1.531633 -1.154296 2.167427 17 6 0 1.192953 1.361604 0.070861 18 1 0 1.080193 2.441648 -0.012850 19 6 0 1.222858 -1.367069 0.074003 20 1 0 1.125341 -2.447754 -0.019058 21 6 0 -2.381480 0.004738 0.468971 22 1 0 -3.467722 0.004983 0.308969 23 1 0 -2.159482 0.003971 1.545216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407702 0.000000 3 H 1.088225 2.165277 0.000000 4 H 2.164854 1.088368 2.488538 0.000000 5 O 4.370311 3.993491 5.227800 4.665518 0.000000 6 O 3.979802 4.375831 4.643980 5.236881 2.294864 7 C 2.869129 3.199324 3.479734 3.956897 2.263562 8 H 2.890814 3.489691 3.159572 4.091905 3.237983 9 C 3.200036 2.888110 3.953233 3.503878 1.391873 10 H 3.489181 2.903851 4.090489 3.181628 2.081293 11 C 2.515282 2.916259 3.489462 4.003551 3.610837 12 H 2.974055 3.465927 3.831195 4.503092 4.667977 13 H 3.385973 3.848081 4.288750 4.930233 3.428805 14 C 2.925247 2.519628 4.012653 3.492721 3.074728 15 H 3.838958 3.379112 4.919259 4.282023 2.480890 16 H 3.506559 3.005419 4.547711 3.861703 4.059206 17 C 1.387676 2.399679 2.153308 3.378414 3.912689 18 H 2.141717 3.385743 2.471535 4.273872 4.603911 19 C 2.402363 1.386149 3.380415 2.150012 3.043229 20 H 3.386510 2.139756 4.272803 2.465445 3.209014 21 C 4.703226 4.713297 5.537692 5.553700 1.424996 22 H 5.717338 5.727924 6.489740 6.507187 2.072224 23 H 4.893938 4.902592 5.826977 5.840609 2.074230 6 7 8 9 10 6 O 0.000000 7 C 1.394121 0.000000 8 H 2.081577 1.077514 0.000000 9 C 2.262774 1.386373 2.207600 0.000000 10 H 3.241951 2.212735 2.686444 1.077032 0.000000 11 C 3.083339 2.845432 3.511913 3.204986 4.057261 12 H 4.076075 3.892084 4.447987 4.281718 5.082409 13 H 2.522914 2.804915 3.546477 3.340342 4.345712 14 C 3.615818 3.201051 4.061270 2.846378 3.500024 15 H 3.409556 3.308270 4.319460 2.769951 3.500066 16 H 4.667685 4.282551 5.096951 3.897465 4.444127 17 C 3.011092 2.296245 2.517964 3.013035 3.694246 18 H 3.161724 2.699908 2.621869 3.753341 4.470485 19 C 3.942405 3.033803 3.713742 2.333293 2.537384 20 H 4.641027 3.777726 4.488711 2.740990 2.643752 21 C 1.423782 2.263328 3.207444 2.262351 3.209836 22 H 2.071749 3.067313 3.849559 3.063993 3.851973 23 H 2.074869 2.941803 3.937050 2.942567 3.937279 11 12 13 14 15 11 C 0.000000 12 H 1.098813 0.000000 13 H 1.095481 1.749153 0.000000 14 C 1.558138 2.183083 2.210635 0.000000 15 H 2.211109 2.920591 2.366987 1.095650 0.000000 16 H 2.183736 2.284912 2.898099 1.098943 1.748226 17 C 1.515874 2.123358 2.147207 2.560167 3.315949 18 H 2.213755 2.574176 2.484730 3.538514 4.202392 19 C 2.557359 3.264582 3.335385 1.514523 2.143810 20 H 3.538691 4.206445 4.225908 2.215066 2.490655 21 C 3.432406 4.434651 2.837479 3.431826 2.813495 22 H 4.501081 5.475700 3.813505 4.499349 3.788937 23 H 3.085795 3.938013 2.347896 3.086717 2.338340 16 17 18 19 20 16 H 0.000000 17 C 3.292422 0.000000 18 H 4.229446 1.089136 0.000000 19 C 2.126744 2.728838 3.812377 0.000000 20 H 2.572707 3.811018 4.889614 1.089059 0.000000 21 C 4.420471 3.843976 4.260735 3.876739 4.307050 22 H 5.458145 4.859939 5.169569 4.892778 5.217255 23 H 3.918298 3.905856 4.343424 3.935028 4.387251 21 22 23 21 C 0.000000 22 H 1.097963 0.000000 23 H 1.098903 1.799945 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 2.102787 0.730740 -0.711203 2 6 0 2.119117 -0.676647 -0.736151 3 1 0 2.635465 1.291412 -1.476797 4 1 0 2.665543 -1.196556 -1.520789 5 8 0 -1.811233 -1.147282 -0.208122 6 8 0 -1.817511 1.147196 -0.166548 7 6 0 -0.755715 0.709798 -0.957019 8 1 0 -0.509424 1.372719 -1.769985 9 6 0 -0.758095 -0.676253 -0.986801 10 1 0 -0.500202 -1.313315 -1.816042 11 6 0 0.787954 0.747211 1.432996 12 1 0 1.514046 1.093991 2.181276 13 1 0 -0.181345 1.144162 1.753880 14 6 0 0.788254 -0.810559 1.399123 15 1 0 -0.190956 -1.221287 1.669120 16 1 0 1.487575 -1.190637 2.156860 17 6 0 1.173727 1.363200 0.102728 18 1 0 1.058674 2.444277 0.037507 19 6 0 1.212762 -1.364944 0.055162 20 1 0 1.120372 -2.443981 -0.059695 21 6 0 -2.401984 -0.011871 0.418352 22 1 0 -3.485547 -0.011949 0.241108 23 1 0 -2.197084 -0.032200 1.497792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9112346 1.0138092 0.9496824 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 650.7554461827 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:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003639 0.002952 0.001186 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488642807 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -0.000531429 0.000164794 0.000233598 2 6 -0.000136602 -0.000124674 -0.000038590 3 1 0.000035761 0.000032188 0.000048358 4 1 0.000118749 -0.000007722 0.000080672 5 8 -0.000197950 -0.000126803 0.000111874 6 8 0.000010467 0.000139827 0.000276444 7 6 -0.000198768 0.002368263 -0.000327985 8 1 0.000001529 0.000073865 0.000063162 9 6 -0.000022368 -0.002557123 0.000005643 10 1 0.000137011 0.000042616 -0.000047292 11 6 0.000071692 -0.000043262 -0.000048908 12 1 -0.000035901 0.000010655 0.000037746 13 1 -0.000008669 -0.000016520 -0.000054140 14 6 0.000009691 -0.000025271 0.000074437 15 1 0.000124601 -0.000061305 0.000077413 16 1 0.000091850 0.000065135 -0.000046945 17 6 0.000705496 -0.000018726 0.000073537 18 1 -0.000074946 -0.000028510 -0.000155936 19 6 0.000069333 0.000098953 -0.000120990 20 1 -0.000134156 0.000005208 0.000053414 21 6 -0.000073872 -0.000031046 -0.000131659 22 1 -0.000013189 0.000011126 -0.000008360 23 1 0.000051670 0.000028330 -0.000155492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002557123 RMS 0.000444198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002047459 RMS 0.000199595 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03940 0.00147 0.00165 0.00550 0.00646 Eigenvalues --- 0.01408 0.01425 0.01741 0.01972 0.02244 Eigenvalues --- 0.02611 0.02816 0.03130 0.03459 0.03597 Eigenvalues --- 0.03876 0.04114 0.04358 0.04480 0.04729 Eigenvalues --- 0.04795 0.05474 0.06842 0.06855 0.07228 Eigenvalues --- 0.07803 0.08228 0.08260 0.08540 0.09016 Eigenvalues --- 0.09983 0.10164 0.10770 0.11453 0.11611 Eigenvalues --- 0.11657 0.13169 0.15443 0.18578 0.19777 Eigenvalues --- 0.23609 0.24289 0.26494 0.26900 0.28233 Eigenvalues --- 0.30838 0.32009 0.32486 0.32514 0.32750 Eigenvalues --- 0.33016 0.33696 0.33823 0.34329 0.35123 Eigenvalues --- 0.35161 0.35476 0.35805 0.35826 0.35884 Eigenvalues --- 0.36612 0.40538 0.48252 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 D23 1 -0.60383 -0.56174 -0.15300 0.15252 -0.12696 D18 R11 D36 D34 D15 1 0.12672 0.12656 -0.11409 0.11193 -0.11111 RFO step: Lambda0=1.721265416D-07 Lambda=-5.40121186D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00919177 RMS(Int)= 0.00005461 Iteration 2 RMS(Cart)= 0.00006491 RMS(Int)= 0.00002057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66017 0.00023 0.00000 0.00007 0.00009 2.66026 R2 2.05645 0.00000 0.00000 0.00014 0.00014 2.05659 R3 2.62233 -0.00042 0.00000 -0.00210 -0.00209 2.62024 R4 2.05672 0.00000 0.00000 -0.00011 -0.00011 2.05660 R5 2.61944 -0.00005 0.00000 0.00064 0.00065 2.62009 R6 2.63026 0.00008 0.00000 0.00157 0.00158 2.63184 R7 2.69285 0.00024 0.00000 -0.00082 -0.00082 2.69203 R8 2.63451 0.00000 0.00000 -0.00236 -0.00237 2.63214 R9 2.69056 0.00021 0.00000 0.00123 0.00123 2.69178 R10 2.03621 0.00000 0.00000 -0.00042 -0.00042 2.03579 R11 2.61987 0.00205 0.00000 0.00694 0.00694 2.62680 R12 4.33928 0.00017 0.00000 0.03400 0.03400 4.37328 R13 2.03530 0.00004 0.00000 0.00044 0.00044 2.03574 R14 4.40929 0.00006 0.00000 -0.03152 -0.03153 4.37776 R15 2.07646 0.00000 0.00000 0.00013 0.00013 2.07658 R16 2.07016 -0.00002 0.00000 0.00010 0.00010 2.07026 R17 2.94445 0.00006 0.00000 0.00012 0.00012 2.94457 R18 2.86459 0.00001 0.00000 -0.00141 -0.00141 2.86318 R19 2.07048 -0.00007 0.00000 -0.00021 -0.00021 2.07027 R20 2.07670 0.00001 0.00000 -0.00011 -0.00011 2.07659 R21 2.86203 0.00002 0.00000 0.00100 0.00100 2.86303 R22 2.05817 -0.00001 0.00000 -0.00014 -0.00014 2.05803 R23 2.05802 0.00000 0.00000 0.00004 0.00004 2.05806 R24 2.07485 0.00001 0.00000 0.00038 0.00038 2.07523 R25 2.07663 -0.00014 0.00000 -0.00054 -0.00054 2.07609 A1 2.09088 -0.00004 0.00000 -0.00019 -0.00019 2.09069 A2 2.06443 0.00017 0.00000 0.00282 0.00282 2.06725 A3 2.10081 -0.00010 0.00000 -0.00120 -0.00121 2.09961 A4 2.09000 0.00000 0.00000 0.00065 0.00065 2.09065 A5 2.07001 0.00002 0.00000 -0.00242 -0.00242 2.06760 A6 2.09744 0.00001 0.00000 0.00198 0.00198 2.09942 A7 1.86500 -0.00008 0.00000 0.00110 0.00108 1.86609 A8 1.86520 -0.00005 0.00000 0.00101 0.00097 1.86617 A9 1.99200 0.00004 0.00000 0.00301 0.00298 1.99497 A10 1.90133 -0.00017 0.00000 0.00082 0.00078 1.90211 A11 1.86398 0.00024 0.00000 -0.00065 -0.00064 1.86334 A12 2.21339 0.00015 0.00000 0.00507 0.00502 2.21841 A13 1.55187 -0.00002 0.00000 -0.00650 -0.00647 1.54541 A14 1.87113 -0.00020 0.00000 -0.00637 -0.00638 1.86475 A15 1.90458 -0.00019 0.00000 -0.00223 -0.00224 1.90233 A16 1.99516 0.00011 0.00000 0.00023 0.00019 1.99535 A17 1.86439 0.00030 0.00000 -0.00033 -0.00031 1.86408 A18 2.22369 0.00006 0.00000 -0.00490 -0.00494 2.21875 A19 1.85881 -0.00021 0.00000 0.00471 0.00469 1.86349 A20 1.53777 0.00002 0.00000 0.00674 0.00677 1.54454 A21 1.84508 0.00002 0.00000 -0.00052 -0.00053 1.84455 A22 1.90731 -0.00006 0.00000 0.00005 0.00008 1.90739 A23 1.87674 -0.00004 0.00000 0.00225 0.00227 1.87901 A24 1.94852 -0.00001 0.00000 0.00010 0.00011 1.94863 A25 1.91238 -0.00002 0.00000 -0.00115 -0.00113 1.91125 A26 1.96832 0.00010 0.00000 -0.00062 -0.00069 1.96763 A27 1.94900 0.00006 0.00000 -0.00009 -0.00008 1.94892 A28 1.90806 -0.00007 0.00000 -0.00064 -0.00061 1.90745 A29 1.96633 0.00003 0.00000 0.00110 0.00103 1.96736 A30 1.84332 0.00000 0.00000 0.00090 0.00089 1.84421 A31 1.90917 -0.00003 0.00000 0.00135 0.00137 1.91054 A32 1.88273 0.00000 0.00000 -0.00274 -0.00272 1.88001 A33 1.73369 -0.00007 0.00000 -0.00550 -0.00547 1.72822 A34 2.09428 -0.00015 0.00000 0.00387 0.00378 2.09806 A35 2.08059 0.00008 0.00000 0.00032 0.00029 2.08088 A36 1.64641 0.00024 0.00000 -0.00970 -0.00970 1.63671 A37 1.73762 -0.00017 0.00000 0.00053 0.00054 1.73816 A38 2.01420 0.00007 0.00000 0.00256 0.00254 2.01675 A39 1.72218 -0.00006 0.00000 0.00559 0.00562 1.72780 A40 2.10377 -0.00018 0.00000 -0.00436 -0.00445 2.09931 A41 2.07973 0.00015 0.00000 0.00121 0.00121 2.08094 A42 1.62230 0.00030 0.00000 0.01175 0.01176 1.63406 A43 1.74537 -0.00016 0.00000 -0.00596 -0.00596 1.73941 A44 2.01804 -0.00001 0.00000 -0.00183 -0.00181 2.01623 A45 1.87324 0.00051 0.00000 0.00170 0.00167 1.87492 A46 1.91569 -0.00006 0.00000 0.00023 0.00025 1.91594 A47 1.91751 -0.00018 0.00000 0.00025 0.00025 1.91776 A48 1.91651 -0.00010 0.00000 -0.00031 -0.00030 1.91620 A49 1.91989 -0.00021 0.00000 -0.00218 -0.00217 1.91772 A50 1.92046 0.00005 0.00000 0.00032 0.00032 1.92078 D1 0.00112 0.00003 0.00000 -0.00012 -0.00012 0.00100 D2 -2.89924 -0.00010 0.00000 -0.00134 -0.00135 -2.90059 D3 2.89589 0.00015 0.00000 0.00614 0.00615 2.90204 D4 -0.00447 0.00002 0.00000 0.00492 0.00492 0.00045 D5 -1.14394 -0.00024 0.00000 0.00462 0.00462 -1.13932 D6 0.61115 -0.00004 0.00000 -0.00923 -0.00926 0.60190 D7 -3.00340 -0.00002 0.00000 0.00735 0.00733 -2.99607 D8 1.74938 -0.00012 0.00000 0.01107 0.01108 1.76046 D9 -2.77872 0.00008 0.00000 -0.00278 -0.00280 -2.78152 D10 -0.11008 0.00010 0.00000 0.01380 0.01378 -0.09630 D11 1.13144 0.00026 0.00000 0.00640 0.00641 1.13785 D12 -0.59038 -0.00002 0.00000 -0.00994 -0.00991 -0.60029 D13 2.99262 0.00008 0.00000 0.00321 0.00324 2.99585 D14 -1.76786 0.00012 0.00000 0.00537 0.00536 -1.76250 D15 2.79350 -0.00015 0.00000 -0.01097 -0.01096 2.78255 D16 0.09331 -0.00005 0.00000 0.00218 0.00219 0.09551 D17 -0.09271 0.00004 0.00000 -0.00014 -0.00013 -0.09284 D18 -2.70315 0.00007 0.00000 0.01177 0.01179 -2.69136 D19 1.91034 -0.00013 0.00000 0.00409 0.00407 1.91441 D20 0.15742 -0.00007 0.00000 -0.00902 -0.00902 0.14840 D21 2.23949 0.00007 0.00000 -0.00826 -0.00826 2.23122 D22 -1.92973 -0.00002 0.00000 -0.00755 -0.00754 -1.93728 D23 2.69053 -0.00006 0.00000 -0.00107 -0.00107 2.68946 D24 0.10759 -0.00015 0.00000 -0.01518 -0.01518 0.09241 D25 -1.90803 0.00004 0.00000 -0.00781 -0.00778 -1.91581 D26 -0.16301 0.00010 0.00000 0.01475 0.01477 -0.14824 D27 -2.24455 -0.00006 0.00000 0.01364 0.01366 -2.23089 D28 1.92262 0.00007 0.00000 0.01484 0.01484 1.93746 D29 -0.00934 0.00006 0.00000 0.00961 0.00961 0.00027 D30 2.51215 0.00004 0.00000 -0.00211 -0.00208 2.51007 D31 -2.01598 -0.00009 0.00000 0.00863 0.00863 -2.00735 D32 -2.50211 0.00003 0.00000 -0.00566 -0.00568 -2.50780 D33 0.01938 0.00001 0.00000 -0.01738 -0.01738 0.00200 D34 1.77443 -0.00012 0.00000 -0.00664 -0.00666 1.76777 D35 2.00167 0.00015 0.00000 0.00591 0.00591 2.00758 D36 -1.76003 0.00013 0.00000 -0.00581 -0.00578 -1.76581 D37 -0.00497 0.00000 0.00000 0.00493 0.00493 -0.00004 D38 3.02842 -0.00015 0.00000 -0.00874 -0.00874 3.01969 D39 0.91018 -0.00004 0.00000 -0.00938 -0.00938 0.90080 D40 -1.12633 -0.00014 0.00000 -0.00990 -0.00990 -1.13623 D41 -1.24893 -0.00008 0.00000 -0.00776 -0.00777 -1.25670 D42 2.91601 0.00003 0.00000 -0.00840 -0.00841 2.90760 D43 0.87950 -0.00007 0.00000 -0.00892 -0.00893 0.87057 D44 0.99266 0.00002 0.00000 -0.00622 -0.00620 0.98646 D45 -1.12558 0.00013 0.00000 -0.00686 -0.00684 -1.13242 D46 3.12109 0.00003 0.00000 -0.00738 -0.00736 3.11373 D47 -3.01347 0.00019 0.00000 -0.00579 -0.00581 -3.01928 D48 -0.89287 0.00006 0.00000 -0.00691 -0.00690 -0.89977 D49 1.14338 0.00009 0.00000 -0.00704 -0.00704 1.13635 D50 -0.97979 0.00001 0.00000 -0.00622 -0.00626 -0.98605 D51 1.14080 -0.00012 0.00000 -0.00735 -0.00735 1.13345 D52 -3.10613 -0.00009 0.00000 -0.00747 -0.00749 -3.11361 D53 1.26504 0.00004 0.00000 -0.00813 -0.00814 1.25690 D54 -2.89755 -0.00009 0.00000 -0.00926 -0.00923 -2.90678 D55 -0.86129 -0.00006 0.00000 -0.00938 -0.00937 -0.87066 D56 2.06896 -0.00005 0.00000 -0.02923 -0.02922 2.03974 D57 0.03559 -0.00004 0.00000 -0.02988 -0.02988 0.00570 D58 -2.05748 -0.00002 0.00000 -0.02670 -0.02670 -2.08417 D59 0.03418 -0.00003 0.00000 -0.02868 -0.02868 0.00550 D60 -1.99919 -0.00003 0.00000 -0.02934 -0.02935 -2.02853 D61 2.19093 0.00000 0.00000 -0.02615 -0.02616 2.16477 D62 -2.12794 -0.00008 0.00000 -0.02676 -0.02675 -2.15469 D63 2.12187 -0.00007 0.00000 -0.02742 -0.02742 2.09446 D64 0.02881 -0.00005 0.00000 -0.02423 -0.02423 0.00458 D65 1.51057 0.00002 0.00000 0.02160 0.02160 1.53217 D66 -2.96819 0.00005 0.00000 0.01004 0.01003 -2.95816 D67 -1.17524 -0.00001 0.00000 0.00622 0.00620 -1.16904 D68 -2.77524 0.00001 0.00000 0.02160 0.02161 -2.75363 D69 -0.97082 0.00004 0.00000 0.01004 0.01004 -0.96077 D70 0.82213 -0.00002 0.00000 0.00622 0.00621 0.82835 D71 -0.59331 0.00006 0.00000 0.02040 0.02040 -0.57291 D72 1.21112 0.00009 0.00000 0.00884 0.00883 1.21995 D73 3.00407 0.00003 0.00000 0.00502 0.00500 3.00907 D74 0.54497 0.00001 0.00000 0.02084 0.02084 0.56580 D75 -1.23304 -0.00007 0.00000 0.00783 0.00786 -1.22519 D76 -3.02321 -0.00004 0.00000 0.00890 0.00892 -3.01429 D77 2.72366 0.00009 0.00000 0.02253 0.02251 2.74617 D78 0.94565 0.00001 0.00000 0.00952 0.00953 0.95518 D79 -0.84452 0.00004 0.00000 0.01058 0.01059 -0.83393 D80 -1.56267 0.00007 0.00000 0.02282 0.02281 -1.53986 D81 2.94251 -0.00001 0.00000 0.00981 0.00982 2.95233 D82 1.15234 0.00002 0.00000 0.01087 0.01089 1.16323 Item Value Threshold Converged? Maximum Force 0.002047 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.037049 0.001800 NO RMS Displacement 0.009191 0.001200 NO Predicted change in Energy=-2.738894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111133 0.707726 -0.744877 2 6 0 2.113404 -0.700018 -0.747191 3 1 0 2.638832 1.250517 -1.526738 4 1 0 2.643645 -1.238498 -1.530323 5 8 0 -1.802298 -1.149634 -0.145046 6 8 0 -1.803501 1.146806 -0.139185 7 6 0 -0.760180 0.696181 -0.944481 8 1 0 -0.522710 1.348166 -1.768544 9 6 0 -0.759439 -0.693859 -0.947762 10 1 0 -0.519695 -1.341978 -1.774181 11 6 0 0.827944 0.776695 1.418687 12 1 0 1.556662 1.137281 2.157934 13 1 0 -0.139863 1.180744 1.735367 14 6 0 0.826845 -0.781501 1.414833 15 1 0 -0.143146 -1.186036 1.724151 16 1 0 1.550813 -1.146840 2.156413 17 6 0 1.206712 1.365355 0.074952 18 1 0 1.097868 2.445453 -0.012204 19 6 0 1.210969 -1.363641 0.069864 20 1 0 1.105736 -2.443788 -0.021244 21 6 0 -2.386174 -0.003193 0.466619 22 1 0 -3.471128 -0.003477 0.296806 23 1 0 -2.173588 -0.005785 1.544469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407748 0.000000 3 H 1.088299 2.165261 0.000000 4 H 2.165244 1.088307 2.489022 0.000000 5 O 4.373160 3.987161 5.233873 4.657606 0.000000 6 O 3.985476 4.372937 4.655146 5.234696 2.296447 7 C 2.878265 3.200903 3.492791 3.958815 2.265422 8 H 2.897445 3.491034 3.172278 4.095532 3.242236 9 C 3.200904 2.879843 3.957784 3.495281 1.392708 10 H 3.490274 2.898281 4.093721 3.174412 2.082342 11 C 2.516415 2.919609 3.489893 4.006799 3.615823 12 H 2.986347 3.482151 3.841968 4.519856 4.670793 13 H 3.382653 3.844161 4.285714 4.925990 3.424953 14 C 2.920880 2.517185 4.008145 3.490495 3.079146 15 H 3.842422 3.381680 4.923867 4.284922 2.499602 16 H 3.488675 2.991165 4.527328 3.846389 4.066949 17 C 1.386569 2.400786 2.151642 3.379606 3.927812 18 H 2.140844 3.386076 2.469060 4.273828 4.620959 19 C 2.400970 1.386493 3.379607 2.151469 3.028492 20 H 3.386223 2.140824 4.273731 2.468847 3.185408 21 C 4.711571 4.712229 5.549409 5.550931 1.424560 22 H 5.722984 5.723818 6.498416 6.500317 2.072173 23 H 4.910096 4.910394 5.845510 5.846337 2.073815 6 7 8 9 10 6 O 0.000000 7 C 1.392869 0.000000 8 H 2.082254 1.077291 0.000000 9 C 2.265372 1.390045 2.213503 0.000000 10 H 3.242748 2.213668 2.690152 1.077267 0.000000 11 C 3.080333 2.848365 3.508459 3.206618 4.061935 12 H 4.070325 3.897089 4.448088 4.285178 5.091121 13 H 2.506550 2.793059 3.528739 3.331245 4.338817 14 C 3.612763 3.204458 4.060870 2.847074 3.506724 15 H 3.416278 3.323412 4.331878 2.785888 3.521994 16 H 4.667119 4.284035 5.092135 3.895941 4.446870 17 C 3.025724 2.314239 2.527780 3.025237 3.705324 18 H 3.181281 2.716879 2.629646 3.765653 4.479476 19 C 3.928495 3.026084 3.706653 2.316609 2.529065 20 H 4.622763 3.767414 4.481496 2.720214 2.632261 21 C 1.424430 2.263666 3.208523 2.263572 3.208937 22 H 2.072249 3.062605 3.845228 3.062488 3.845975 23 H 2.073674 2.947092 3.941401 2.946944 3.941347 11 12 13 14 15 11 C 0.000000 12 H 1.098881 0.000000 13 H 1.095532 1.748899 0.000000 14 C 1.558201 2.183244 2.210807 0.000000 15 H 2.211026 2.911240 2.366809 1.095540 0.000000 16 H 2.183292 2.284128 2.907457 1.098883 1.748680 17 C 1.515127 2.124452 2.145769 2.559017 3.324390 18 H 2.214738 2.575133 2.487061 3.538802 4.212216 19 C 2.558724 3.276301 3.327543 1.515051 2.145190 20 H 3.538655 4.216184 4.215973 2.214339 2.487579 21 C 3.441688 4.439278 2.838546 3.439239 2.830492 22 H 4.511020 5.481222 3.816957 4.508644 3.809360 23 H 3.104398 3.949393 2.362272 3.101796 2.355414 16 17 18 19 20 16 H 0.000000 17 C 3.280550 0.000000 18 H 4.220501 1.089062 0.000000 19 C 2.125132 2.729004 3.811656 0.000000 20 H 2.573394 3.811695 4.889256 1.089079 0.000000 21 C 4.434321 3.864603 4.285287 3.866222 4.288117 22 H 5.475884 4.879048 5.193117 4.880940 5.196533 23 H 3.943050 3.932675 4.374268 3.933632 4.375989 21 22 23 21 C 0.000000 22 H 1.098162 0.000000 23 H 1.098618 1.800077 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 2.109893 0.704299 -0.725902 2 6 0 2.110723 -0.703449 -0.725720 3 1 0 2.650465 1.245170 -1.500262 4 1 0 2.652722 -1.243850 -1.499423 5 8 0 -1.814486 -1.148001 -0.184825 6 8 0 -1.813372 1.148445 -0.182995 7 6 0 -0.757913 0.695335 -0.970893 8 1 0 -0.506751 1.345623 -1.792233 9 6 0 -0.758580 -0.694709 -0.971734 10 1 0 -0.506471 -1.344528 -1.793123 11 6 0 0.792707 0.778394 1.416963 12 1 0 1.510017 1.139538 2.167017 13 1 0 -0.179564 1.183989 1.717584 14 6 0 0.790034 -0.779804 1.415814 15 1 0 -0.185153 -1.182802 1.710452 16 1 0 1.501795 -1.144575 2.169394 17 6 0 1.193305 1.364296 0.078364 18 1 0 1.086986 2.444350 -0.012391 19 6 0 1.194778 -1.364707 0.078110 20 1 0 1.089866 -2.444905 -0.012764 21 6 0 -2.406762 0.000112 0.415521 22 1 0 -3.488893 0.000637 0.228563 23 1 0 -2.211259 -0.000796 1.496604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9106107 1.0129204 0.9485727 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 650.5394928509 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:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.010151 -0.000305 0.002057 Ang= 1.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488666924 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108131 -0.000085731 -0.000056199 2 6 0.000144676 0.000085744 -0.000036474 3 1 -0.000027737 -0.000012316 -0.000024982 4 1 -0.000047408 0.000010793 -0.000032065 5 8 -0.000024957 0.000034623 -0.000020805 6 8 -0.000078204 -0.000031553 -0.000080170 7 6 0.000097054 -0.000722780 0.000133961 8 1 0.000005378 -0.000004413 -0.000013993 9 6 0.000105183 0.000757900 0.000012653 10 1 -0.000019497 -0.000002265 -0.000014186 11 6 -0.000035442 -0.000008030 0.000011576 12 1 -0.000015737 0.000000721 0.000012190 13 1 -0.000017545 -0.000002361 -0.000011337 14 6 -0.000008493 0.000027076 0.000003717 15 1 0.000004305 -0.000000728 0.000026383 16 1 0.000016316 0.000004818 -0.000016104 17 6 -0.000131239 -0.000000831 -0.000027045 18 1 0.000038125 0.000010334 0.000040848 19 6 -0.000142337 -0.000054873 0.000062614 20 1 0.000024001 -0.000003884 -0.000008203 21 6 -0.000014518 -0.000002213 0.000042086 22 1 -0.000003393 0.000003605 0.000017331 23 1 0.000023335 -0.000003636 -0.000021795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757900 RMS 0.000135430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592608 RMS 0.000057395 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 13 14 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03936 0.00094 0.00195 0.00514 0.00616 Eigenvalues --- 0.01421 0.01453 0.01727 0.01965 0.02253 Eigenvalues --- 0.02604 0.02809 0.03125 0.03468 0.03595 Eigenvalues --- 0.03876 0.04114 0.04359 0.04485 0.04754 Eigenvalues --- 0.04798 0.05475 0.06839 0.06855 0.07228 Eigenvalues --- 0.07779 0.08228 0.08270 0.08541 0.09058 Eigenvalues --- 0.09982 0.10165 0.10769 0.11452 0.11619 Eigenvalues --- 0.11665 0.13173 0.15445 0.18586 0.19969 Eigenvalues --- 0.23617 0.24291 0.26495 0.26886 0.28229 Eigenvalues --- 0.30938 0.32037 0.32487 0.32513 0.32762 Eigenvalues --- 0.33036 0.33698 0.33845 0.34355 0.35125 Eigenvalues --- 0.35162 0.35501 0.35806 0.35826 0.35885 Eigenvalues --- 0.36820 0.40531 0.48301 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 D18 1 -0.60185 -0.56341 -0.15456 0.15183 0.12709 R11 D23 D36 D34 D6 1 0.12649 -0.12434 -0.11433 0.11112 0.11098 RFO step: Lambda0=1.570540017D-10 Lambda=-5.64809705D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00362607 RMS(Int)= 0.00000997 Iteration 2 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66026 -0.00012 0.00000 -0.00001 0.00000 2.66026 R2 2.05659 0.00000 0.00000 0.00002 0.00002 2.05661 R3 2.62024 0.00009 0.00000 -0.00018 -0.00018 2.62006 R4 2.05660 -0.00001 0.00000 -0.00004 -0.00004 2.05656 R5 2.62009 0.00009 0.00000 0.00051 0.00051 2.62060 R6 2.63184 0.00004 0.00000 0.00087 0.00088 2.63271 R7 2.69203 -0.00009 0.00000 -0.00046 -0.00046 2.69157 R8 2.63214 0.00005 0.00000 -0.00023 -0.00023 2.63191 R9 2.69178 -0.00008 0.00000 0.00017 0.00017 2.69196 R10 2.03579 0.00001 0.00000 -0.00011 -0.00011 2.03568 R11 2.62680 -0.00059 0.00000 -0.00245 -0.00245 2.62435 R12 4.37328 -0.00004 0.00000 0.00865 0.00865 4.38193 R13 2.03574 0.00001 0.00000 0.00010 0.00010 2.03584 R14 4.37776 -0.00002 0.00000 -0.00819 -0.00819 4.36957 R15 2.07658 0.00000 0.00000 0.00004 0.00004 2.07662 R16 2.07026 0.00001 0.00000 0.00006 0.00006 2.07032 R17 2.94457 -0.00003 0.00000 -0.00005 -0.00005 2.94453 R18 2.86318 0.00002 0.00000 -0.00016 -0.00016 2.86301 R19 2.07027 0.00000 0.00000 0.00000 0.00000 2.07027 R20 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07656 R21 2.86303 0.00001 0.00000 0.00031 0.00031 2.86334 R22 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R23 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R24 2.07523 0.00000 0.00000 -0.00031 -0.00031 2.07492 R25 2.07609 -0.00002 0.00000 0.00007 0.00007 2.07615 A1 2.09069 0.00000 0.00000 -0.00025 -0.00025 2.09044 A2 2.06725 -0.00003 0.00000 0.00048 0.00047 2.06772 A3 2.09961 0.00002 0.00000 -0.00043 -0.00043 2.09917 A4 2.09065 0.00000 0.00000 -0.00013 -0.00013 2.09052 A5 2.06760 -0.00002 0.00000 -0.00057 -0.00057 2.06703 A6 2.09942 0.00001 0.00000 0.00006 0.00005 2.09948 A7 1.86609 0.00003 0.00000 -0.00061 -0.00063 1.86546 A8 1.86617 0.00002 0.00000 -0.00086 -0.00088 1.86529 A9 1.99497 -0.00003 0.00000 -0.00007 -0.00007 1.99490 A10 1.90211 0.00004 0.00000 0.00067 0.00066 1.90277 A11 1.86334 -0.00003 0.00000 0.00232 0.00233 1.86567 A12 2.21841 -0.00003 0.00000 0.00073 0.00072 2.21913 A13 1.54541 -0.00002 0.00000 -0.00260 -0.00260 1.54280 A14 1.86475 0.00005 0.00000 -0.00154 -0.00154 1.86321 A15 1.90233 0.00004 0.00000 -0.00029 -0.00030 1.90204 A16 1.99535 -0.00003 0.00000 -0.00141 -0.00141 1.99394 A17 1.86408 -0.00005 0.00000 0.00127 0.00127 1.86535 A18 2.21875 -0.00002 0.00000 -0.00107 -0.00107 2.21768 A19 1.86349 0.00006 0.00000 0.00208 0.00208 1.86557 A20 1.54454 -0.00002 0.00000 0.00110 0.00110 1.54564 A21 1.84455 0.00000 0.00000 -0.00045 -0.00045 1.84410 A22 1.90739 0.00001 0.00000 -0.00012 -0.00012 1.90727 A23 1.87901 0.00001 0.00000 0.00091 0.00091 1.87993 A24 1.94863 0.00000 0.00000 0.00044 0.00044 1.94907 A25 1.91125 0.00001 0.00000 -0.00054 -0.00054 1.91072 A26 1.96763 -0.00002 0.00000 -0.00023 -0.00024 1.96740 A27 1.94892 -0.00001 0.00000 -0.00010 -0.00010 1.94883 A28 1.90745 0.00002 0.00000 -0.00015 -0.00014 1.90730 A29 1.96736 -0.00002 0.00000 0.00022 0.00021 1.96757 A30 1.84421 0.00000 0.00000 0.00024 0.00024 1.84445 A31 1.91054 0.00002 0.00000 0.00072 0.00073 1.91127 A32 1.88001 0.00000 0.00000 -0.00098 -0.00098 1.87903 A33 1.72822 -0.00001 0.00000 -0.00206 -0.00205 1.72617 A34 2.09806 0.00005 0.00000 0.00152 0.00151 2.09958 A35 2.08088 -0.00003 0.00000 0.00006 0.00006 2.08094 A36 1.63671 -0.00004 0.00000 -0.00273 -0.00273 1.63397 A37 1.73816 0.00005 0.00000 0.00204 0.00204 1.74020 A38 2.01675 -0.00002 0.00000 -0.00034 -0.00034 2.01641 A39 1.72780 -0.00002 0.00000 0.00056 0.00057 1.72837 A40 2.09931 0.00004 0.00000 -0.00121 -0.00121 2.09810 A41 2.08094 -0.00004 0.00000 -0.00031 -0.00031 2.08062 A42 1.63406 -0.00004 0.00000 0.00350 0.00350 1.63756 A43 1.73941 0.00005 0.00000 -0.00083 -0.00083 1.73858 A44 2.01623 0.00000 0.00000 0.00011 0.00011 2.01634 A45 1.87492 -0.00014 0.00000 -0.00068 -0.00069 1.87422 A46 1.91594 0.00003 0.00000 0.00039 0.00039 1.91633 A47 1.91776 0.00003 0.00000 0.00021 0.00021 1.91798 A48 1.91620 0.00003 0.00000 -0.00014 -0.00014 1.91606 A49 1.91772 0.00003 0.00000 0.00004 0.00005 1.91777 A50 1.92078 0.00000 0.00000 0.00016 0.00016 1.92095 D1 0.00100 -0.00001 0.00000 -0.00169 -0.00169 -0.00069 D2 -2.90059 0.00003 0.00000 0.00127 0.00127 -2.89933 D3 2.90204 -0.00004 0.00000 -0.00271 -0.00271 2.89933 D4 0.00045 0.00000 0.00000 0.00025 0.00025 0.00070 D5 -1.13932 0.00005 0.00000 0.00154 0.00154 -1.13778 D6 0.60190 0.00001 0.00000 -0.00257 -0.00258 0.59932 D7 -2.99607 0.00001 0.00000 0.00038 0.00038 -2.99569 D8 1.76046 0.00001 0.00000 0.00055 0.00055 1.76101 D9 -2.78152 -0.00003 0.00000 -0.00356 -0.00357 -2.78508 D10 -0.09630 -0.00003 0.00000 -0.00061 -0.00061 -0.09691 D11 1.13785 -0.00005 0.00000 0.00192 0.00193 1.13977 D12 -0.60029 -0.00001 0.00000 -0.00226 -0.00226 -0.60255 D13 2.99585 -0.00002 0.00000 0.00119 0.00119 2.99705 D14 -1.76250 -0.00001 0.00000 0.00493 0.00493 -1.75757 D15 2.78255 0.00004 0.00000 0.00074 0.00074 2.78329 D16 0.09551 0.00002 0.00000 0.00420 0.00420 0.09970 D17 -0.09284 -0.00001 0.00000 -0.00647 -0.00647 -0.09931 D18 -2.69136 0.00000 0.00000 -0.00214 -0.00214 -2.69350 D19 1.91441 0.00005 0.00000 -0.00353 -0.00353 1.91088 D20 0.14840 0.00002 0.00000 0.01003 0.01003 0.15843 D21 2.23122 0.00000 0.00000 0.00968 0.00968 2.24090 D22 -1.93728 0.00004 0.00000 0.01026 0.01027 -1.92701 D23 2.68946 0.00001 0.00000 0.00813 0.00813 2.69759 D24 0.09241 0.00004 0.00000 0.00598 0.00598 0.09839 D25 -1.91581 -0.00003 0.00000 0.00624 0.00624 -1.90957 D26 -0.14824 -0.00003 0.00000 -0.00984 -0.00984 -0.15808 D27 -2.23089 -0.00001 0.00000 -0.00983 -0.00982 -2.24072 D28 1.93746 -0.00005 0.00000 -0.00996 -0.00997 1.92750 D29 0.00027 -0.00002 0.00000 0.00029 0.00029 0.00057 D30 2.51007 -0.00003 0.00000 -0.00484 -0.00484 2.50524 D31 -2.00735 -0.00001 0.00000 -0.00213 -0.00213 -2.00948 D32 -2.50780 0.00001 0.00000 -0.00189 -0.00189 -2.50969 D33 0.00200 -0.00001 0.00000 -0.00702 -0.00702 -0.00502 D34 1.76777 0.00002 0.00000 -0.00431 -0.00432 1.76345 D35 2.00758 0.00000 0.00000 0.00253 0.00253 2.01012 D36 -1.76581 -0.00001 0.00000 -0.00260 -0.00260 -1.76840 D37 -0.00004 0.00001 0.00000 0.00011 0.00011 0.00007 D38 3.01969 0.00007 0.00000 0.00093 0.00093 3.02062 D39 0.90080 0.00002 0.00000 0.00035 0.00034 0.90115 D40 -1.13623 0.00005 0.00000 0.00098 0.00098 -1.13526 D41 -1.25670 0.00003 0.00000 0.00028 0.00028 -1.25641 D42 2.90760 -0.00001 0.00000 -0.00030 -0.00031 2.90730 D43 0.87057 0.00001 0.00000 0.00033 0.00032 0.87089 D44 0.98646 0.00000 0.00000 -0.00022 -0.00021 0.98625 D45 -1.13242 -0.00004 0.00000 -0.00080 -0.00080 -1.13323 D46 3.11373 -0.00002 0.00000 -0.00017 -0.00017 3.11356 D47 -3.01928 -0.00007 0.00000 -0.00210 -0.00210 -3.02138 D48 -0.89977 -0.00003 0.00000 -0.00246 -0.00246 -0.90223 D49 1.13635 -0.00003 0.00000 -0.00170 -0.00170 1.13465 D50 -0.98605 -0.00002 0.00000 -0.00080 -0.00080 -0.98685 D51 1.13345 0.00001 0.00000 -0.00116 -0.00116 1.13229 D52 -3.11361 0.00002 0.00000 -0.00040 -0.00040 -3.11401 D53 1.25690 -0.00003 0.00000 -0.00111 -0.00111 1.25579 D54 -2.90678 0.00000 0.00000 -0.00147 -0.00147 -2.90825 D55 -0.87066 0.00001 0.00000 -0.00071 -0.00071 -0.87137 D56 2.03974 -0.00001 0.00000 -0.01097 -0.01096 2.02877 D57 0.00570 -0.00001 0.00000 -0.01111 -0.01111 -0.00541 D58 -2.08417 -0.00001 0.00000 -0.00992 -0.00992 -2.09409 D59 0.00550 -0.00001 0.00000 -0.01059 -0.01059 -0.00510 D60 -2.02853 -0.00001 0.00000 -0.01074 -0.01074 -2.03928 D61 2.16477 -0.00002 0.00000 -0.00955 -0.00955 2.15522 D62 -2.15469 0.00000 0.00000 -0.01005 -0.01005 -2.16474 D63 2.09446 -0.00001 0.00000 -0.01019 -0.01019 2.08427 D64 0.00458 -0.00001 0.00000 -0.00900 -0.00900 -0.00442 D65 1.53217 0.00000 0.00000 0.00770 0.00770 1.53987 D66 -2.95816 -0.00002 0.00000 0.00392 0.00391 -2.95425 D67 -1.16904 0.00001 0.00000 0.00477 0.00477 -1.16427 D68 -2.75363 0.00001 0.00000 0.00738 0.00738 -2.74625 D69 -0.96077 -0.00001 0.00000 0.00360 0.00359 -0.95718 D70 0.82835 0.00001 0.00000 0.00445 0.00445 0.83280 D71 -0.57291 0.00000 0.00000 0.00738 0.00738 -0.56553 D72 1.21995 -0.00003 0.00000 0.00360 0.00359 1.22354 D73 3.00907 0.00000 0.00000 0.00445 0.00445 3.01351 D74 0.56580 0.00001 0.00000 0.00711 0.00711 0.57291 D75 -1.22519 0.00005 0.00000 0.00454 0.00454 -1.22065 D76 -3.01429 0.00002 0.00000 0.00369 0.00369 -3.01061 D77 2.74617 -0.00001 0.00000 0.00768 0.00768 2.75386 D78 0.95518 0.00003 0.00000 0.00512 0.00512 0.96030 D79 -0.83393 0.00000 0.00000 0.00426 0.00426 -0.82966 D80 -1.53986 0.00000 0.00000 0.00782 0.00782 -1.53204 D81 2.95233 0.00004 0.00000 0.00525 0.00525 2.95758 D82 1.16323 0.00000 0.00000 0.00439 0.00439 1.16762 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.017464 0.001800 NO RMS Displacement 0.003626 0.001200 NO Predicted change in Energy=-2.831441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.112076 0.707003 -0.743423 2 6 0 2.111714 -0.700739 -0.747323 3 1 0 2.640061 1.249460 -1.525337 4 1 0 2.638842 -1.239186 -1.532546 5 8 0 -1.803450 -1.149765 -0.148360 6 8 0 -1.806813 1.145970 -0.144645 7 6 0 -0.760732 0.695309 -0.946118 8 1 0 -0.519975 1.347553 -1.768948 9 6 0 -0.758069 -0.693434 -0.948278 10 1 0 -0.518678 -1.340998 -1.775306 11 6 0 0.825234 0.777174 1.419021 12 1 0 1.548945 1.139451 2.162378 13 1 0 -0.145006 1.179638 1.730339 14 6 0 0.827590 -0.780997 1.415609 15 1 0 -0.139904 -1.187503 1.730117 16 1 0 1.556371 -1.144351 2.153421 17 6 0 1.209195 1.365931 0.076900 18 1 0 1.102444 2.446300 -0.009586 19 6 0 1.207392 -1.363027 0.069184 20 1 0 1.100754 -2.443007 -0.022222 21 6 0 -2.384441 -0.003865 0.466490 22 1 0 -3.470362 -0.005056 0.304084 23 1 0 -2.164346 -0.005183 1.542871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407747 0.000000 3 H 1.088309 2.165117 0.000000 4 H 2.165144 1.088285 2.488657 0.000000 5 O 4.374131 3.986087 5.234227 4.653808 0.000000 6 O 3.988599 4.373604 4.657436 5.232504 2.295741 7 C 2.879973 3.199909 3.493991 3.955158 2.264504 8 H 2.896497 3.487836 3.170930 4.089649 3.241945 9 C 3.200143 2.876819 3.956655 3.489731 1.393172 10 H 3.489979 2.895798 4.092749 3.168475 2.081865 11 C 2.517350 2.921010 3.490829 4.008320 3.616594 12 H 2.991289 3.488462 3.847320 4.527500 4.671035 13 H 3.381908 3.842839 4.284961 4.924118 3.421412 14 C 2.919840 2.516683 4.007115 3.490300 3.082914 15 H 3.844342 3.382962 4.925949 4.285916 2.509479 16 H 3.482531 2.986555 4.520837 3.842797 4.072668 17 C 1.386475 2.401044 2.151303 3.379474 3.931348 18 H 2.140801 3.386256 2.468641 4.273492 4.625491 19 C 2.400793 1.386762 3.379368 2.151726 3.026215 20 H 3.386070 2.140868 4.273540 2.469005 3.181632 21 C 4.710401 4.708968 5.548316 5.545767 1.424317 22 H 5.724326 5.722674 6.500604 6.497589 2.072115 23 H 4.901238 4.900355 5.836982 5.835373 2.073783 6 7 8 9 10 6 O 0.000000 7 C 1.392745 0.000000 8 H 2.082054 1.077235 0.000000 9 C 2.264752 1.388748 2.212649 0.000000 10 H 3.240889 2.211943 2.688559 1.077322 0.000000 11 C 3.083624 2.848837 3.506860 3.205251 4.061586 12 H 4.072286 3.898027 4.447366 4.284619 5.092450 13 H 2.505654 2.788747 3.523323 3.325542 4.333911 14 C 3.617689 3.206244 4.060549 2.847796 3.508273 15 H 3.426138 3.330562 4.337559 2.792853 3.529168 16 H 4.673081 4.284910 5.089772 3.896215 4.447403 17 C 3.032123 2.318817 2.529332 3.026896 3.707247 18 H 3.189495 2.722955 2.633409 3.768366 4.482124 19 C 3.927624 3.023426 3.702671 2.312276 2.526252 20 H 4.620573 3.764007 4.477294 2.715475 2.628743 21 C 1.424521 2.262904 3.209322 2.263219 3.208527 22 H 2.072104 3.065226 3.851207 3.065748 3.849811 23 H 2.073812 2.942089 3.937258 2.942300 3.937376 11 12 13 14 15 11 C 0.000000 12 H 1.098901 0.000000 13 H 1.095565 1.748641 0.000000 14 C 1.558176 2.183148 2.211128 0.000000 15 H 2.210934 2.907538 2.367147 1.095539 0.000000 16 H 2.183154 2.283831 2.911118 1.098870 1.748827 17 C 1.515041 2.125074 2.145326 2.558723 3.327645 18 H 2.214440 2.573839 2.487550 3.538668 4.215984 19 C 2.559017 3.280323 3.324690 1.515214 2.145860 20 H 3.538737 4.219876 4.212712 2.214556 2.487210 21 C 3.437928 4.433366 2.830735 3.438299 2.834731 22 H 4.506341 5.473262 3.807321 4.506657 3.810998 23 H 3.092735 3.934782 2.348761 3.093503 2.351874 16 17 18 19 20 16 H 0.000000 17 C 3.276276 0.000000 18 H 4.216328 1.089069 0.000000 19 C 2.124535 2.728970 3.811587 0.000000 20 H 2.574396 3.811771 4.889324 1.089075 0.000000 21 C 4.435813 3.865532 4.288161 3.860886 4.281920 22 H 5.475955 4.881544 5.197893 4.876541 5.190875 23 H 3.938808 3.925532 4.369418 3.922259 4.365018 21 22 23 21 C 0.000000 22 H 1.097999 0.000000 23 H 1.098653 1.800075 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 2.110801 0.700885 -0.727802 2 6 0 2.108408 -0.706858 -0.725609 3 1 0 2.651079 1.239184 -1.504173 4 1 0 2.646274 -1.249466 -1.500619 5 8 0 -1.815835 -1.147714 -0.182608 6 8 0 -1.815847 1.148018 -0.188888 7 6 0 -0.758715 0.692388 -0.972860 8 1 0 -0.504866 1.340701 -1.794862 9 6 0 -0.758080 -0.696354 -0.968965 10 1 0 -0.507465 -1.347852 -1.789554 11 6 0 0.792274 0.782296 1.415072 12 1 0 1.505467 1.146778 2.167463 13 1 0 -0.181859 1.187489 1.710277 14 6 0 0.792368 -0.775876 1.418446 15 1 0 -0.180266 -1.179636 1.720385 16 1 0 1.509635 -1.137049 2.168509 17 6 0 1.196884 1.364660 0.076232 18 1 0 1.093025 2.444792 -0.016501 19 6 0 1.191147 -1.364301 0.080311 20 1 0 1.084267 -2.444517 -0.007980 21 6 0 -2.404141 0.001676 0.418623 22 1 0 -3.487546 0.001319 0.240200 23 1 0 -2.199967 0.004730 1.498133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101389 1.0127632 0.9487433 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 650.5474486546 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:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001336 -0.000255 0.000210 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668368 A.U. after 9 cycles NFock= 9 Conv=0.96D-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 -0.000014170 0.000019072 -0.000002424 2 6 -0.000083355 -0.000039103 0.000005506 3 1 0.000014562 0.000003985 0.000011644 4 1 0.000025621 -0.000006430 0.000016934 5 8 -0.000002634 -0.000018205 -0.000018088 6 8 0.000024348 0.000012924 0.000010991 7 6 -0.000003871 0.000399943 -0.000025517 8 1 -0.000010791 0.000007700 0.000006078 9 6 -0.000084632 -0.000389196 -0.000013255 10 1 0.000031258 -0.000008454 0.000018542 11 6 0.000011610 -0.000001374 -0.000001355 12 1 0.000008731 0.000001398 -0.000009323 13 1 0.000007048 -0.000003022 0.000008617 14 6 -0.000003012 -0.000002208 -0.000006792 15 1 -0.000002199 0.000000324 -0.000014449 16 1 -0.000008078 -0.000000520 0.000009578 17 6 -0.000002584 0.000017617 0.000028905 18 1 -0.000006770 -0.000002035 -0.000019236 19 6 0.000101412 0.000003833 -0.000013099 20 1 -0.000011269 0.000001188 0.000002547 21 6 0.000012455 0.000002185 -0.000006117 22 1 0.000000994 -0.000001400 -0.000001173 23 1 -0.000004674 0.000001777 0.000011485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399943 RMS 0.000070855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323680 RMS 0.000030507 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 13 14 15 16 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03950 0.00091 0.00162 0.00274 0.00595 Eigenvalues --- 0.01421 0.01485 0.01724 0.01955 0.02264 Eigenvalues --- 0.02590 0.02798 0.03122 0.03445 0.03595 Eigenvalues --- 0.03877 0.04113 0.04361 0.04490 0.04752 Eigenvalues --- 0.04789 0.05473 0.06843 0.06854 0.07228 Eigenvalues --- 0.07785 0.08229 0.08278 0.08541 0.09074 Eigenvalues --- 0.09988 0.10165 0.10769 0.11452 0.11618 Eigenvalues --- 0.11661 0.13178 0.15447 0.18597 0.20364 Eigenvalues --- 0.23655 0.24291 0.26508 0.26901 0.28242 Eigenvalues --- 0.31030 0.32126 0.32490 0.32526 0.32803 Eigenvalues --- 0.33182 0.33700 0.33858 0.34359 0.35127 Eigenvalues --- 0.35166 0.35560 0.35809 0.35827 0.35889 Eigenvalues --- 0.37260 0.40554 0.48473 Eigenvectors required to have negative eigenvalues: R12 R14 D32 D30 R11 1 -0.60140 -0.56303 0.15500 -0.15252 0.12918 D23 D18 D34 D36 D6 1 -0.12494 0.12409 0.11377 -0.11204 0.11097 RFO step: Lambda0=3.983462837D-09 Lambda=-1.39541224D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140671 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66026 0.00006 0.00000 0.00004 0.00004 2.66030 R2 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05659 R3 2.62006 0.00001 0.00000 0.00042 0.00042 2.62048 R4 2.05656 0.00000 0.00000 0.00003 0.00003 2.05660 R5 2.62060 -0.00004 0.00000 -0.00045 -0.00044 2.62015 R6 2.63271 -0.00002 0.00000 -0.00057 -0.00057 2.63214 R7 2.69157 0.00005 0.00000 0.00021 0.00021 2.69178 R8 2.63191 -0.00003 0.00000 0.00027 0.00027 2.63218 R9 2.69196 0.00005 0.00000 -0.00016 -0.00016 2.69180 R10 2.03568 0.00000 0.00000 0.00007 0.00007 2.03575 R11 2.62435 0.00032 0.00000 0.00124 0.00124 2.62559 R12 4.38193 0.00000 0.00000 -0.00560 -0.00560 4.37633 R13 2.03584 0.00000 0.00000 -0.00011 -0.00011 2.03574 R14 4.36957 0.00002 0.00000 0.00675 0.00675 4.37632 R15 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R16 2.07032 -0.00001 0.00000 -0.00004 -0.00004 2.07028 R17 2.94453 0.00001 0.00000 0.00001 0.00001 2.94454 R18 2.86301 -0.00001 0.00000 0.00011 0.00011 2.86313 R19 2.07027 0.00000 0.00000 0.00003 0.00003 2.07030 R20 2.07656 0.00000 0.00000 0.00005 0.00005 2.07661 R21 2.86334 0.00000 0.00000 -0.00011 -0.00011 2.86323 R22 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R23 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05804 R24 2.07492 0.00000 0.00000 -0.00007 -0.00007 2.07485 R25 2.07615 0.00001 0.00000 0.00006 0.00006 2.07621 A1 2.09044 0.00000 0.00000 0.00006 0.00006 2.09050 A2 2.06772 0.00001 0.00000 -0.00019 -0.00019 2.06754 A3 2.09917 0.00000 0.00000 0.00012 0.00012 2.09929 A4 2.09052 0.00000 0.00000 -0.00001 -0.00001 2.09051 A5 2.06703 0.00001 0.00000 0.00033 0.00033 2.06736 A6 2.09948 -0.00001 0.00000 -0.00003 -0.00003 2.09944 A7 1.86546 -0.00001 0.00000 -0.00014 -0.00014 1.86532 A8 1.86529 -0.00001 0.00000 0.00014 0.00014 1.86543 A9 1.99490 0.00001 0.00000 -0.00052 -0.00052 1.99438 A10 1.90277 -0.00002 0.00000 -0.00063 -0.00063 1.90214 A11 1.86567 0.00002 0.00000 0.00037 0.00037 1.86604 A12 2.21913 0.00002 0.00000 -0.00039 -0.00039 2.21874 A13 1.54280 0.00001 0.00000 0.00111 0.00111 1.54391 A14 1.86321 -0.00002 0.00000 0.00102 0.00102 1.86423 A15 1.90204 -0.00002 0.00000 0.00023 0.00023 1.90227 A16 1.99394 0.00001 0.00000 0.00053 0.00053 1.99447 A17 1.86535 0.00003 0.00000 0.00044 0.00044 1.86579 A18 2.21768 0.00002 0.00000 0.00080 0.00080 2.21848 A19 1.86557 -0.00003 0.00000 -0.00131 -0.00131 1.86427 A20 1.54564 0.00000 0.00000 -0.00150 -0.00150 1.54415 A21 1.84410 0.00000 0.00000 0.00019 0.00019 1.84428 A22 1.90727 -0.00001 0.00000 0.00009 0.00009 1.90736 A23 1.87993 -0.00001 0.00000 -0.00032 -0.00032 1.87960 A24 1.94907 0.00000 0.00000 -0.00020 -0.00020 1.94887 A25 1.91072 0.00000 0.00000 0.00023 0.00023 1.91094 A26 1.96740 0.00001 0.00000 0.00002 0.00002 1.96742 A27 1.94883 0.00000 0.00000 0.00009 0.00009 1.94892 A28 1.90730 -0.00001 0.00000 -0.00007 -0.00007 1.90724 A29 1.96757 0.00002 0.00000 0.00012 0.00012 1.96769 A30 1.84445 0.00000 0.00000 -0.00023 -0.00023 1.84422 A31 1.91127 -0.00001 0.00000 -0.00027 -0.00027 1.91100 A32 1.87903 0.00000 0.00000 0.00034 0.00034 1.87937 A33 1.72617 0.00000 0.00000 0.00131 0.00132 1.72748 A34 2.09958 -0.00003 0.00000 -0.00071 -0.00071 2.09886 A35 2.08094 0.00001 0.00000 -0.00034 -0.00034 2.08060 A36 1.63397 0.00002 0.00000 0.00139 0.00139 1.63536 A37 1.74020 -0.00002 0.00000 -0.00066 -0.00066 1.73954 A38 2.01641 0.00001 0.00000 0.00015 0.00014 2.01655 A39 1.72837 0.00001 0.00000 -0.00139 -0.00139 1.72698 A40 2.09810 -0.00002 0.00000 0.00057 0.00057 2.09867 A41 2.08062 0.00002 0.00000 0.00040 0.00040 2.08102 A42 1.63756 0.00001 0.00000 -0.00129 -0.00129 1.63627 A43 1.73858 -0.00002 0.00000 0.00051 0.00051 1.73909 A44 2.01634 0.00000 0.00000 0.00000 0.00000 2.01635 A45 1.87422 0.00007 0.00000 0.00006 0.00006 1.87429 A46 1.91633 -0.00002 0.00000 -0.00024 -0.00024 1.91609 A47 1.91798 -0.00002 0.00000 0.00000 0.00000 1.91798 A48 1.91606 -0.00002 0.00000 0.00013 0.00013 1.91620 A49 1.91777 -0.00002 0.00000 0.00006 0.00006 1.91782 A50 1.92095 0.00000 0.00000 -0.00001 -0.00001 1.92093 D1 -0.00069 0.00000 0.00000 0.00042 0.00042 -0.00028 D2 -2.89933 -0.00002 0.00000 -0.00091 -0.00091 -2.90024 D3 2.89933 0.00002 0.00000 0.00042 0.00042 2.89975 D4 0.00070 0.00000 0.00000 -0.00091 -0.00091 -0.00021 D5 -1.13778 -0.00003 0.00000 -0.00085 -0.00085 -1.13863 D6 0.59932 0.00000 0.00000 0.00142 0.00142 0.60074 D7 -2.99569 -0.00001 0.00000 -0.00079 -0.00079 -2.99648 D8 1.76101 -0.00001 0.00000 -0.00086 -0.00086 1.76014 D9 -2.78508 0.00001 0.00000 0.00141 0.00141 -2.78367 D10 -0.09691 0.00001 0.00000 -0.00080 -0.00080 -0.09771 D11 1.13977 0.00002 0.00000 -0.00053 -0.00053 1.13925 D12 -0.60255 0.00001 0.00000 0.00172 0.00172 -0.60083 D13 2.99705 0.00001 0.00000 -0.00066 -0.00066 2.99638 D14 -1.75757 0.00000 0.00000 -0.00187 -0.00186 -1.75944 D15 2.78329 -0.00001 0.00000 0.00038 0.00038 2.78367 D16 0.09970 -0.00001 0.00000 -0.00200 -0.00200 0.09770 D17 -0.09931 0.00000 0.00000 -0.00141 -0.00141 -0.10073 D18 -2.69350 -0.00001 0.00000 -0.00392 -0.00392 -2.69742 D19 1.91088 -0.00003 0.00000 -0.00259 -0.00259 1.90828 D20 0.15843 0.00000 0.00000 0.00187 0.00187 0.16030 D21 2.24090 0.00001 0.00000 0.00193 0.00193 2.24283 D22 -1.92701 -0.00001 0.00000 0.00176 0.00176 -1.92525 D23 2.69759 0.00000 0.00000 -0.00161 -0.00160 2.69598 D24 0.09839 -0.00001 0.00000 0.00074 0.00074 0.09913 D25 -1.90957 0.00002 0.00000 -0.00033 -0.00033 -1.90990 D26 -0.15808 0.00001 0.00000 -0.00163 -0.00163 -0.15971 D27 -2.24072 -0.00001 0.00000 -0.00145 -0.00145 -2.24217 D28 1.92750 0.00002 0.00000 -0.00156 -0.00156 1.92594 D29 0.00057 0.00001 0.00000 0.00044 0.00044 0.00101 D30 2.50524 0.00002 0.00000 0.00321 0.00321 2.50844 D31 -2.00948 -0.00001 0.00000 0.00049 0.00049 -2.00899 D32 -2.50969 0.00000 0.00000 0.00324 0.00324 -2.50645 D33 -0.00502 0.00001 0.00000 0.00601 0.00601 0.00099 D34 1.76345 -0.00001 0.00000 0.00329 0.00329 1.76674 D35 2.01012 0.00000 0.00000 0.00109 0.00109 2.01121 D36 -1.76840 0.00002 0.00000 0.00386 0.00386 -1.76454 D37 0.00007 -0.00001 0.00000 0.00114 0.00114 0.00121 D38 3.02062 -0.00003 0.00000 -0.00101 -0.00101 3.01961 D39 0.90115 -0.00001 0.00000 -0.00082 -0.00082 0.90033 D40 -1.13526 -0.00002 0.00000 -0.00117 -0.00117 -1.13643 D41 -1.25641 -0.00002 0.00000 -0.00116 -0.00116 -1.25758 D42 2.90730 0.00001 0.00000 -0.00097 -0.00097 2.90633 D43 0.87089 -0.00001 0.00000 -0.00132 -0.00132 0.86957 D44 0.98625 0.00000 0.00000 -0.00097 -0.00097 0.98528 D45 -1.13323 0.00002 0.00000 -0.00077 -0.00077 -1.13400 D46 3.11356 0.00001 0.00000 -0.00113 -0.00113 3.11243 D47 -3.02138 0.00003 0.00000 -0.00079 -0.00079 -3.02216 D48 -0.90223 0.00001 0.00000 -0.00074 -0.00074 -0.90297 D49 1.13465 0.00001 0.00000 -0.00094 -0.00094 1.13371 D50 -0.98685 0.00000 0.00000 -0.00094 -0.00094 -0.98780 D51 1.13229 -0.00001 0.00000 -0.00089 -0.00089 1.13140 D52 -3.11401 -0.00001 0.00000 -0.00110 -0.00110 -3.11511 D53 1.25579 0.00001 0.00000 -0.00091 -0.00091 1.25488 D54 -2.90825 0.00000 0.00000 -0.00086 -0.00086 -2.90911 D55 -0.87137 0.00000 0.00000 -0.00107 -0.00107 -0.87243 D56 2.02877 0.00001 0.00000 0.00405 0.00405 2.03283 D57 -0.00541 0.00001 0.00000 0.00432 0.00432 -0.00109 D58 -2.09409 0.00001 0.00000 0.00386 0.00386 -2.09023 D59 -0.00510 0.00001 0.00000 0.00388 0.00388 -0.00121 D60 -2.03928 0.00001 0.00000 0.00415 0.00415 -2.03513 D61 2.15522 0.00001 0.00000 0.00369 0.00369 2.15891 D62 -2.16474 0.00000 0.00000 0.00373 0.00373 -2.16101 D63 2.08427 0.00000 0.00000 0.00399 0.00399 2.08826 D64 -0.00442 0.00001 0.00000 0.00353 0.00353 -0.00089 D65 1.53987 0.00000 0.00000 -0.00294 -0.00294 1.53693 D66 -2.95425 0.00001 0.00000 -0.00068 -0.00068 -2.95493 D67 -1.16427 0.00000 0.00000 -0.00069 -0.00069 -1.16496 D68 -2.74625 0.00000 0.00000 -0.00277 -0.00277 -2.74902 D69 -0.95718 0.00001 0.00000 -0.00051 -0.00051 -0.95769 D70 0.83280 0.00000 0.00000 -0.00053 -0.00053 0.83227 D71 -0.56553 0.00000 0.00000 -0.00285 -0.00285 -0.56838 D72 1.22354 0.00002 0.00000 -0.00059 -0.00059 1.22295 D73 3.01351 0.00001 0.00000 -0.00060 -0.00060 3.01291 D74 0.57291 -0.00001 0.00000 -0.00314 -0.00314 0.56977 D75 -1.22065 -0.00002 0.00000 -0.00083 -0.00083 -1.22148 D76 -3.01061 -0.00001 0.00000 -0.00075 -0.00075 -3.01136 D77 2.75386 0.00000 0.00000 -0.00313 -0.00313 2.75072 D78 0.96030 -0.00001 0.00000 -0.00082 -0.00082 0.95947 D79 -0.82966 0.00000 0.00000 -0.00074 -0.00074 -0.83040 D80 -1.53204 0.00000 0.00000 -0.00336 -0.00336 -1.53540 D81 2.95758 -0.00001 0.00000 -0.00105 -0.00105 2.95653 D82 1.16762 0.00000 0.00000 -0.00097 -0.00097 1.16666 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005105 0.001800 NO RMS Displacement 0.001407 0.001200 NO Predicted change in Energy=-6.957122D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111484 0.706698 -0.743875 2 6 0 2.112140 -0.701067 -0.746790 3 1 0 2.639396 1.249040 -1.525905 4 1 0 2.640338 -1.239682 -1.531205 5 8 0 -1.804958 -1.149480 -0.151062 6 8 0 -1.806512 1.146322 -0.143349 7 6 0 -0.760382 0.696553 -0.945507 8 1 0 -0.521125 1.349354 -1.768380 9 6 0 -0.758989 -0.692843 -0.949510 10 1 0 -0.517569 -1.340184 -1.776050 11 6 0 0.825539 0.777174 1.418780 12 1 0 1.550911 1.139363 2.160537 13 1 0 -0.143971 1.180011 1.731815 14 6 0 0.827076 -0.781005 1.415779 15 1 0 -0.141243 -1.187019 1.728425 16 1 0 1.554008 -1.144490 2.155386 17 6 0 1.207535 1.365429 0.075811 18 1 0 1.100687 2.445759 -0.011098 19 6 0 1.209004 -1.363735 0.070323 20 1 0 1.102620 -2.443769 -0.020638 21 6 0 -2.384180 -0.004039 0.466564 22 1 0 -3.470279 -0.004306 0.305581 23 1 0 -2.162688 -0.007406 1.542687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407769 0.000000 3 H 1.088300 2.165165 0.000000 4 H 2.165172 1.088304 2.488728 0.000000 5 O 4.374397 3.987434 5.234060 4.655490 0.000000 6 O 3.988056 4.374108 4.657049 5.233892 2.295816 7 C 2.878954 3.200658 3.492934 3.956885 2.264978 8 H 2.897111 3.490266 3.171395 4.093190 3.241623 9 C 3.200097 2.878289 3.956281 3.491823 1.392871 10 H 3.488128 2.895378 4.090609 3.168979 2.081904 11 C 2.517082 2.920657 3.490545 4.007944 3.618828 12 H 2.989490 3.486361 3.845346 4.525005 4.673773 13 H 3.382328 3.843433 4.285398 4.924895 3.425001 14 C 2.920114 2.516840 4.007379 3.490417 3.085185 15 H 3.843593 3.382391 4.925139 4.285458 2.510344 16 H 3.484737 2.988438 4.523158 3.844493 4.074601 17 C 1.386700 2.401123 2.151573 3.379649 3.930821 18 H 2.140795 3.386266 2.468684 4.273608 4.624728 19 C 2.400850 1.386526 3.379431 2.151510 3.029668 20 H 3.386196 2.140896 4.273681 2.469051 3.185311 21 C 4.709703 4.709031 5.547653 5.546501 1.424428 22 H 5.723894 5.723317 6.500257 6.499198 2.072013 23 H 4.899679 4.898676 5.835659 5.834070 2.073906 6 7 8 9 10 6 O 0.000000 7 C 1.392888 0.000000 8 H 2.081866 1.077271 0.000000 9 C 2.264890 1.389402 2.213074 0.000000 10 H 3.241882 2.212930 2.689552 1.077266 0.000000 11 C 3.082890 2.848070 3.506977 3.206319 4.061291 12 H 4.071883 3.896879 4.446777 4.285442 5.091511 13 H 2.506276 2.789579 3.524527 3.327962 4.335444 14 C 3.616802 3.206068 4.061397 2.849204 3.508350 15 H 3.423615 3.328827 4.336490 2.792339 3.527949 16 H 4.671734 4.285018 5.091304 3.897989 4.448136 17 C 3.029936 2.315854 2.527759 3.025720 3.704823 18 H 3.187135 2.719636 2.630669 3.766940 4.479640 19 C 3.929297 3.025752 3.706080 2.315848 2.527984 20 H 4.622430 3.766667 4.480952 2.719216 2.631422 21 C 1.424439 2.263072 3.208991 2.262954 3.209180 22 H 2.072101 3.065936 3.851132 3.066012 3.851786 23 H 2.073805 2.941620 3.936838 2.941299 3.936588 11 12 13 14 15 11 C 0.000000 12 H 1.098885 0.000000 13 H 1.095545 1.748737 0.000000 14 C 1.558183 2.183212 2.210971 0.000000 15 H 2.211018 2.908979 2.367034 1.095553 0.000000 16 H 2.183128 2.283861 2.909613 1.098895 1.748708 17 C 1.515101 2.124876 2.145529 2.558796 3.326458 18 H 2.214595 2.573980 2.487777 3.538763 4.214902 19 C 2.559077 3.278932 3.325920 1.515155 2.145623 20 H 3.538810 4.218688 4.213889 2.214498 2.487134 21 C 3.437922 4.434169 2.832202 3.437564 2.832402 22 H 4.505993 5.473681 3.808027 4.505891 3.808645 23 H 3.091993 3.935433 2.349669 3.090834 2.347813 16 17 18 19 20 16 H 0.000000 17 C 3.277860 0.000000 18 H 4.217705 1.089074 0.000000 19 C 2.124755 2.729169 3.811903 0.000000 20 H 2.574288 3.811863 4.889537 1.089066 0.000000 21 C 4.434193 3.863747 4.286486 3.862221 4.283389 22 H 5.474052 4.879642 5.195847 4.878430 5.193149 23 H 3.934741 3.923621 4.368281 3.921198 4.363724 21 22 23 21 C 0.000000 22 H 1.097965 0.000000 23 H 1.098685 1.800064 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 2.109959 0.701559 -0.728291 2 6 0 2.109106 -0.706208 -0.725516 3 1 0 2.649816 1.240177 -1.504720 4 1 0 2.648093 -1.248546 -1.499962 5 8 0 -1.816754 -1.148119 -0.185185 6 8 0 -1.815891 1.147696 -0.186761 7 6 0 -0.758671 0.693591 -0.971752 8 1 0 -0.506721 1.342803 -1.793675 9 6 0 -0.758751 -0.695811 -0.970127 10 1 0 -0.506016 -1.346747 -1.790438 11 6 0 0.792691 0.782135 1.415074 12 1 0 1.507568 1.146569 2.165865 13 1 0 -0.180836 1.187247 1.712305 14 6 0 0.792556 -0.776044 1.418382 15 1 0 -0.180666 -1.179778 1.718506 16 1 0 1.508224 -1.137288 2.169975 17 6 0 1.194878 1.364546 0.075457 18 1 0 1.090499 2.444626 -0.017360 19 6 0 1.193422 -1.364617 0.081003 20 1 0 1.087185 -2.444900 -0.007141 21 6 0 -2.403659 0.000418 0.419299 22 1 0 -3.487294 0.000631 0.242492 23 1 0 -2.197887 0.001180 1.498542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098469 1.0126372 0.9486169 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 650.5126157821 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:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000063 -0.000152 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668778 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 -0.000054148 0.000046355 0.000038355 2 6 0.000019741 0.000023436 -0.000020152 3 1 -0.000000887 0.000000802 0.000001947 4 1 0.000004020 -0.000000221 0.000005683 5 8 0.000017797 0.000010675 0.000042249 6 8 -0.000014375 0.000004013 -0.000016123 7 6 0.000004776 -0.000149851 0.000002431 8 1 0.000016210 -0.000013481 -0.000001967 9 6 -0.000001473 0.000153873 -0.000023946 10 1 -0.000004048 0.000002362 -0.000000753 11 6 -0.000006711 -0.000004854 -0.000006783 12 1 0.000005293 -0.000006912 -0.000000814 13 1 0.000003259 0.000007465 0.000006974 14 6 -0.000004336 -0.000011334 0.000000561 15 1 -0.000000708 0.000002021 -0.000000872 16 1 -0.000002013 -0.000002617 -0.000000782 17 6 0.000077019 -0.000047160 -0.000046339 18 1 -0.000018206 -0.000003536 0.000006061 19 6 -0.000040259 -0.000006068 0.000028207 20 1 0.000007837 0.000000569 -0.000010816 21 6 -0.000003453 -0.000005129 0.000004727 22 1 -0.000001359 0.000001349 -0.000003337 23 1 -0.000003976 -0.000001757 -0.000004508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153873 RMS 0.000032248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129236 RMS 0.000014309 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 13 14 15 16 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03944 0.00095 0.00185 0.00462 0.00600 Eigenvalues --- 0.01422 0.01480 0.01720 0.01944 0.02261 Eigenvalues --- 0.02597 0.02812 0.03118 0.03448 0.03594 Eigenvalues --- 0.03879 0.04113 0.04361 0.04500 0.04764 Eigenvalues --- 0.04788 0.05469 0.06843 0.06856 0.07228 Eigenvalues --- 0.07783 0.08230 0.08279 0.08542 0.09086 Eigenvalues --- 0.09988 0.10165 0.10770 0.11452 0.11620 Eigenvalues --- 0.11662 0.13178 0.15447 0.18598 0.20420 Eigenvalues --- 0.23660 0.24291 0.26509 0.26903 0.28245 Eigenvalues --- 0.31085 0.32142 0.32491 0.32539 0.32809 Eigenvalues --- 0.33220 0.33700 0.33864 0.34365 0.35128 Eigenvalues --- 0.35167 0.35571 0.35810 0.35828 0.35890 Eigenvalues --- 0.37402 0.40560 0.48528 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 D18 1 -0.59523 -0.57029 -0.15776 0.14926 0.13111 R11 D23 D36 D12 D74 1 0.12764 -0.12314 -0.11831 -0.11163 0.10972 RFO step: Lambda0=1.119477102D-08 Lambda=-5.01889847D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105793 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66030 -0.00001 0.00000 -0.00004 -0.00004 2.66026 R2 2.05659 0.00000 0.00000 0.00000 0.00000 2.05658 R3 2.62048 -0.00008 0.00000 -0.00022 -0.00022 2.62026 R4 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R5 2.62015 0.00002 0.00000 0.00019 0.00019 2.62035 R6 2.63214 0.00002 0.00000 0.00002 0.00002 2.63216 R7 2.69178 -0.00002 0.00000 0.00004 0.00004 2.69182 R8 2.63218 0.00001 0.00000 0.00010 0.00010 2.63228 R9 2.69180 -0.00001 0.00000 -0.00005 -0.00005 2.69175 R10 2.03575 0.00000 0.00000 0.00001 0.00001 2.03576 R11 2.62559 -0.00013 0.00000 -0.00049 -0.00049 2.62510 R12 4.37633 0.00001 0.00000 -0.00141 -0.00141 4.37492 R13 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R14 4.37632 -0.00001 0.00000 0.00041 0.00041 4.37673 R15 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 R17 2.94454 -0.00001 0.00000 -0.00001 -0.00001 2.94453 R18 2.86313 0.00000 0.00000 0.00009 0.00009 2.86321 R19 2.07030 0.00000 0.00000 -0.00001 -0.00001 2.07028 R20 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R21 2.86323 -0.00001 0.00000 -0.00011 -0.00011 2.86311 R22 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R23 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R24 2.07485 0.00000 0.00000 0.00006 0.00006 2.07491 R25 2.07621 0.00000 0.00000 -0.00004 -0.00004 2.07618 A1 2.09050 0.00000 0.00000 0.00005 0.00005 2.09055 A2 2.06754 0.00001 0.00000 -0.00021 -0.00021 2.06733 A3 2.09929 0.00000 0.00000 0.00015 0.00015 2.09944 A4 2.09051 0.00000 0.00000 0.00004 0.00004 2.09055 A5 2.06736 -0.00001 0.00000 0.00011 0.00011 2.06748 A6 2.09944 0.00000 0.00000 -0.00010 -0.00010 2.09934 A7 1.86532 0.00000 0.00000 0.00011 0.00010 1.86543 A8 1.86543 0.00000 0.00000 -0.00001 -0.00001 1.86542 A9 1.99438 0.00000 0.00000 0.00007 0.00007 1.99445 A10 1.90214 0.00001 0.00000 0.00012 0.00012 1.90226 A11 1.86604 0.00000 0.00000 -0.00040 -0.00040 1.86564 A12 2.21874 -0.00001 0.00000 -0.00036 -0.00036 2.21838 A13 1.54391 0.00000 0.00000 0.00036 0.00036 1.54427 A14 1.86423 0.00001 0.00000 0.00025 0.00025 1.86448 A15 1.90227 0.00001 0.00000 0.00007 0.00007 1.90234 A16 1.99447 0.00000 0.00000 0.00014 0.00014 1.99460 A17 1.86579 -0.00002 0.00000 -0.00029 -0.00029 1.86550 A18 2.21848 -0.00001 0.00000 0.00013 0.00013 2.21861 A19 1.86427 0.00001 0.00000 -0.00012 -0.00012 1.86414 A20 1.54415 0.00000 0.00000 -0.00015 -0.00015 1.54400 A21 1.84428 0.00000 0.00000 0.00003 0.00003 1.84431 A22 1.90736 0.00000 0.00000 -0.00013 -0.00013 1.90723 A23 1.87960 0.00000 0.00000 -0.00026 -0.00026 1.87934 A24 1.94887 0.00000 0.00000 0.00006 0.00006 1.94893 A25 1.91094 0.00000 0.00000 0.00013 0.00013 1.91108 A26 1.96742 0.00000 0.00000 0.00014 0.00014 1.96756 A27 1.94892 0.00000 0.00000 0.00003 0.00003 1.94895 A28 1.90724 0.00001 0.00000 0.00006 0.00006 1.90730 A29 1.96769 -0.00002 0.00000 -0.00024 -0.00024 1.96746 A30 1.84422 0.00000 0.00000 0.00002 0.00002 1.84423 A31 1.91100 0.00001 0.00000 -0.00005 -0.00005 1.91095 A32 1.87937 0.00000 0.00000 0.00020 0.00020 1.87957 A33 1.72748 0.00000 0.00000 -0.00001 -0.00001 1.72748 A34 2.09886 0.00001 0.00000 -0.00023 -0.00023 2.09864 A35 2.08060 -0.00001 0.00000 0.00025 0.00025 2.08085 A36 1.63536 -0.00001 0.00000 0.00080 0.00080 1.63617 A37 1.73954 0.00000 0.00000 -0.00046 -0.00046 1.73908 A38 2.01655 -0.00001 0.00000 -0.00018 -0.00018 2.01638 A39 1.72698 -0.00001 0.00000 0.00016 0.00016 1.72714 A40 2.09867 0.00000 0.00000 0.00025 0.00025 2.09892 A41 2.08102 0.00000 0.00000 -0.00027 -0.00027 2.08075 A42 1.63627 0.00000 0.00000 -0.00078 -0.00078 1.63549 A43 1.73909 0.00001 0.00000 0.00028 0.00028 1.73937 A44 2.01635 0.00000 0.00000 0.00017 0.00017 2.01652 A45 1.87429 -0.00003 0.00000 0.00002 0.00002 1.87430 A46 1.91609 0.00001 0.00000 0.00006 0.00006 1.91615 A47 1.91798 0.00001 0.00000 -0.00013 -0.00013 1.91785 A48 1.91620 0.00001 0.00000 -0.00004 -0.00004 1.91616 A49 1.91782 0.00001 0.00000 0.00010 0.00010 1.91792 A50 1.92093 0.00000 0.00000 0.00000 0.00000 1.92093 D1 -0.00028 0.00000 0.00000 0.00045 0.00045 0.00018 D2 -2.90024 0.00001 0.00000 0.00023 0.00023 -2.90000 D3 2.89975 0.00000 0.00000 0.00043 0.00043 2.90018 D4 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D5 -1.13863 0.00001 0.00000 -0.00042 -0.00042 -1.13905 D6 0.60074 0.00000 0.00000 0.00047 0.00047 0.60121 D7 -2.99648 0.00000 0.00000 0.00005 0.00005 -2.99643 D8 1.76014 0.00000 0.00000 -0.00046 -0.00046 1.75969 D9 -2.78367 0.00000 0.00000 0.00043 0.00043 -2.78324 D10 -0.09771 0.00000 0.00000 0.00001 0.00001 -0.09770 D11 1.13925 -0.00001 0.00000 -0.00063 -0.00063 1.13862 D12 -0.60083 -0.00001 0.00000 0.00013 0.00013 -0.60070 D13 2.99638 -0.00001 0.00000 -0.00028 -0.00028 2.99610 D14 -1.75944 -0.00001 0.00000 -0.00087 -0.00087 -1.76031 D15 2.78367 0.00000 0.00000 -0.00011 -0.00011 2.78356 D16 0.09770 0.00000 0.00000 -0.00053 -0.00053 0.09717 D17 -0.10073 0.00001 0.00000 0.00198 0.00198 -0.09875 D18 -2.69742 0.00000 0.00000 0.00145 0.00145 -2.69597 D19 1.90828 0.00002 0.00000 0.00171 0.00171 1.91000 D20 0.16030 -0.00001 0.00000 -0.00193 -0.00193 0.15837 D21 2.24283 -0.00001 0.00000 -0.00193 -0.00193 2.24090 D22 -1.92525 0.00000 0.00000 -0.00198 -0.00198 -1.92723 D23 2.69598 0.00001 0.00000 -0.00033 -0.00033 2.69565 D24 0.09913 0.00001 0.00000 0.00006 0.00006 0.09919 D25 -1.90990 0.00000 0.00000 -0.00008 -0.00008 -1.90999 D26 -0.15971 0.00000 0.00000 0.00117 0.00117 -0.15854 D27 -2.24217 0.00000 0.00000 0.00111 0.00111 -2.24106 D28 1.92594 0.00000 0.00000 0.00108 0.00108 1.92702 D29 0.00101 -0.00001 0.00000 -0.00128 -0.00128 -0.00027 D30 2.50844 0.00000 0.00000 -0.00067 -0.00067 2.50777 D31 -2.00899 0.00000 0.00000 -0.00091 -0.00091 -2.00990 D32 -2.50645 -0.00001 0.00000 -0.00104 -0.00104 -2.50749 D33 0.00099 0.00000 0.00000 -0.00043 -0.00043 0.00056 D34 1.76674 0.00000 0.00000 -0.00067 -0.00067 1.76608 D35 2.01121 -0.00001 0.00000 -0.00156 -0.00156 2.00965 D36 -1.76454 0.00000 0.00000 -0.00095 -0.00095 -1.76549 D37 0.00121 0.00000 0.00000 -0.00118 -0.00118 0.00003 D38 3.01961 0.00002 0.00000 0.00137 0.00137 3.02098 D39 0.90033 0.00001 0.00000 0.00143 0.00143 0.90175 D40 -1.13643 0.00001 0.00000 0.00150 0.00150 -1.13493 D41 -1.25758 0.00002 0.00000 0.00151 0.00151 -1.25607 D42 2.90633 0.00000 0.00000 0.00157 0.00157 2.90789 D43 0.86957 0.00001 0.00000 0.00164 0.00164 0.87121 D44 0.98528 0.00001 0.00000 0.00131 0.00131 0.98659 D45 -1.13400 0.00000 0.00000 0.00136 0.00136 -1.13263 D46 3.11243 0.00000 0.00000 0.00144 0.00144 3.11387 D47 -3.02216 0.00000 0.00000 0.00144 0.00144 -3.02072 D48 -0.90297 0.00000 0.00000 0.00155 0.00155 -0.90141 D49 1.13371 0.00000 0.00000 0.00160 0.00160 1.13531 D50 -0.98780 0.00001 0.00000 0.00132 0.00132 -0.98648 D51 1.13140 0.00001 0.00000 0.00143 0.00143 1.13283 D52 -3.11511 0.00001 0.00000 0.00147 0.00147 -3.11364 D53 1.25488 0.00000 0.00000 0.00138 0.00138 1.25626 D54 -2.90911 0.00000 0.00000 0.00149 0.00149 -2.90762 D55 -0.87243 0.00000 0.00000 0.00153 0.00153 -0.87090 D56 2.03283 0.00000 0.00000 0.00247 0.00247 2.03529 D57 -0.00109 0.00000 0.00000 0.00239 0.00239 0.00130 D58 -2.09023 0.00000 0.00000 0.00225 0.00225 -2.08798 D59 -0.00121 0.00000 0.00000 0.00247 0.00247 0.00126 D60 -2.03513 0.00000 0.00000 0.00240 0.00240 -2.03273 D61 2.15891 0.00000 0.00000 0.00226 0.00226 2.16117 D62 -2.16101 0.00000 0.00000 0.00214 0.00214 -2.15887 D63 2.08826 0.00000 0.00000 0.00207 0.00207 2.09032 D64 -0.00089 0.00000 0.00000 0.00192 0.00192 0.00104 D65 1.53693 -0.00001 0.00000 -0.00195 -0.00195 1.53498 D66 -2.95493 -0.00001 0.00000 -0.00151 -0.00151 -2.95644 D67 -1.16496 -0.00001 0.00000 -0.00165 -0.00165 -1.16661 D68 -2.74902 -0.00001 0.00000 -0.00199 -0.00199 -2.75101 D69 -0.95769 -0.00001 0.00000 -0.00155 -0.00155 -0.95924 D70 0.83227 -0.00001 0.00000 -0.00169 -0.00169 0.83058 D71 -0.56838 -0.00001 0.00000 -0.00170 -0.00170 -0.57008 D72 1.22295 -0.00001 0.00000 -0.00126 -0.00126 1.22168 D73 3.01291 -0.00001 0.00000 -0.00140 -0.00140 3.01151 D74 0.56977 0.00000 0.00000 -0.00138 -0.00138 0.56839 D75 -1.22148 0.00001 0.00000 -0.00114 -0.00114 -1.22262 D76 -3.01136 0.00000 0.00000 -0.00109 -0.00109 -3.01245 D77 2.75072 -0.00001 0.00000 -0.00154 -0.00155 2.74918 D78 0.95947 0.00000 0.00000 -0.00131 -0.00131 0.95817 D79 -0.83040 0.00000 0.00000 -0.00125 -0.00125 -0.83166 D80 -1.53540 0.00000 0.00000 -0.00144 -0.00144 -1.53684 D81 2.95653 0.00001 0.00000 -0.00121 -0.00121 2.95533 D82 1.16666 0.00000 0.00000 -0.00115 -0.00115 1.16550 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004190 0.001800 NO RMS Displacement 0.001058 0.001200 YES Predicted change in Energy=-2.453485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111042 0.707358 -0.743998 2 6 0 2.112554 -0.700388 -0.746855 3 1 0 2.638523 1.250036 -1.526082 4 1 0 2.641336 -1.238750 -1.531043 5 8 0 -1.804289 -1.149135 -0.149024 6 8 0 -1.806260 1.146685 -0.144075 7 6 0 -0.760076 0.695954 -0.945718 8 1 0 -0.520591 1.347867 -1.769237 9 6 0 -0.759061 -0.693185 -0.948852 10 1 0 -0.518210 -1.341220 -1.775014 11 6 0 0.825963 0.776599 1.418950 12 1 0 1.552557 1.138171 2.159815 13 1 0 -0.142919 1.179816 1.733451 14 6 0 0.826863 -0.781574 1.415545 15 1 0 -0.141936 -1.187302 1.727052 16 1 0 1.552897 -1.145610 2.155754 17 6 0 1.206735 1.365261 0.075759 18 1 0 1.098833 2.445504 -0.010866 19 6 0 1.209709 -1.363758 0.070183 20 1 0 1.104093 -2.443834 -0.021228 21 6 0 -2.384417 -0.003022 0.466551 22 1 0 -3.470364 -0.003606 0.304345 23 1 0 -2.164141 -0.005189 1.542906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407750 0.000000 3 H 1.088297 2.165177 0.000000 4 H 2.165177 1.088299 2.488793 0.000000 5 O 4.373829 3.987534 5.233630 4.656349 0.000000 6 O 3.987251 4.374028 4.655826 5.234032 2.295826 7 C 2.878218 3.200206 3.492034 3.956676 2.264831 8 H 2.896008 3.489135 3.169968 4.092079 3.241603 9 C 3.200153 2.878719 3.956372 3.492747 1.392881 10 H 3.488931 2.896325 4.091643 3.170608 2.082003 11 C 2.516856 2.920191 3.490377 4.007452 3.617350 12 H 2.988249 3.484627 3.844174 4.523010 4.672356 13 H 3.382501 3.843727 4.285546 4.925288 3.424598 14 C 2.920559 2.517055 4.007833 3.490516 3.083170 15 H 3.843402 3.382311 4.924881 4.285374 2.506897 16 H 3.486198 2.989411 4.524779 3.845237 4.072187 17 C 1.386582 2.400855 2.151555 3.379462 3.929246 18 H 2.140841 3.386140 2.468941 4.273638 4.622622 19 C 2.401003 1.386629 3.379570 2.151536 3.029570 20 H 3.386201 2.140825 4.273609 2.468782 3.186104 21 C 4.709482 4.709715 5.547131 5.547575 1.424450 22 H 5.723337 5.723591 6.499275 6.499777 2.072097 23 H 4.900494 4.900656 5.836082 5.836390 2.073821 6 7 8 9 10 6 O 0.000000 7 C 1.392944 0.000000 8 H 2.081962 1.077277 0.000000 9 C 2.264821 1.389143 2.212643 0.000000 10 H 3.241714 2.212761 2.689095 1.077266 0.000000 11 C 3.083603 2.848452 3.507718 3.206096 4.061203 12 H 4.073037 3.897199 4.447399 4.285003 5.091005 13 H 2.508567 2.791586 3.526996 3.329041 4.336565 14 C 3.617172 3.205781 4.061156 2.848393 3.507434 15 H 3.423242 3.327529 4.335262 2.790243 3.525584 16 H 4.672019 4.284896 5.091398 3.897232 4.447324 17 C 3.028901 2.315109 2.527443 3.025124 3.704840 18 H 3.185003 2.718532 2.630440 3.766027 4.479546 19 C 3.929924 3.025644 3.705444 2.316064 2.528036 20 H 4.623535 3.766706 4.480193 2.719669 2.631234 21 C 1.424414 2.263085 3.208970 2.263067 3.209068 22 H 2.072074 3.065568 3.850633 3.065483 3.850735 23 H 2.073837 2.942151 3.937297 2.942184 3.937342 11 12 13 14 15 11 C 0.000000 12 H 1.098887 0.000000 13 H 1.095548 1.748759 0.000000 14 C 1.558177 2.183115 2.211016 0.000000 15 H 2.211032 2.909710 2.367126 1.095547 0.000000 16 H 2.183163 2.283785 2.908906 1.098889 1.748709 17 C 1.515147 2.124724 2.145670 2.558951 3.325847 18 H 2.214515 2.574264 2.487279 3.538736 4.213923 19 C 2.558821 3.277767 3.326535 1.515094 2.145530 20 H 3.538737 4.217680 4.214828 2.214561 2.487558 21 C 3.438228 4.435000 2.833453 3.437885 2.831978 22 H 4.506605 5.475048 3.809819 4.506235 3.808367 23 H 3.093102 3.937218 2.350720 3.092749 2.349598 16 17 18 19 20 16 H 0.000000 17 C 3.278823 0.000000 18 H 4.218592 1.089070 0.000000 19 C 2.124847 2.729026 3.811738 0.000000 20 H 2.574113 3.811711 4.889352 1.089070 0.000000 21 C 4.434112 3.862808 4.284418 3.863476 4.285463 22 H 5.474032 4.878657 5.193752 4.879336 5.194840 23 H 3.936053 3.923449 4.366590 3.923963 4.367477 21 22 23 21 C 0.000000 22 H 1.097994 0.000000 23 H 1.098666 1.800070 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 2.109373 0.704469 -0.726484 2 6 0 2.109757 -0.703280 -0.727012 3 1 0 2.648787 1.245430 -1.501587 4 1 0 2.649606 -1.243363 -1.502428 5 8 0 -1.815852 -1.147883 -0.186317 6 8 0 -1.815990 1.147944 -0.185160 7 6 0 -0.758465 0.695047 -0.970536 8 1 0 -0.506313 1.345406 -1.791498 9 6 0 -0.758557 -0.694096 -0.971379 10 1 0 -0.506080 -1.343688 -1.792833 11 6 0 0.792573 0.778316 1.417146 12 1 0 1.508455 1.140524 2.168060 13 1 0 -0.180509 1.182832 1.716653 14 6 0 0.792229 -0.779861 1.416308 15 1 0 -0.181398 -1.184293 1.714148 16 1 0 1.506958 -1.143260 2.167747 17 6 0 1.193613 1.364452 0.078758 18 1 0 1.087899 2.444638 -0.011219 19 6 0 1.194403 -1.364574 0.077698 20 1 0 1.089250 -2.444713 -0.013491 21 6 0 -2.404049 -0.000287 0.418750 22 1 0 -3.487484 -0.000264 0.240537 23 1 0 -2.199683 -0.000855 1.498241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100452 1.0127425 0.9486997 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 650.5350223900 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:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001147 0.000050 -0.000141 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668966 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 0.000018143 -0.000014701 -0.000012222 2 6 -0.000011856 -0.000019766 0.000025615 3 1 -0.000000404 0.000000021 -0.000000465 4 1 -0.000003591 0.000000247 -0.000002886 5 8 -0.000002503 -0.000005240 -0.000007335 6 8 0.000008175 0.000001194 0.000002028 7 6 -0.000007755 0.000071810 -0.000007202 8 1 -0.000001852 0.000001705 0.000001755 9 6 0.000002422 -0.000069538 0.000008551 10 1 -0.000000941 -0.000002658 0.000003219 11 6 0.000003924 0.000002264 0.000001292 12 1 -0.000004667 0.000003776 0.000002062 13 1 -0.000002129 -0.000003197 -0.000005122 14 6 -0.000002043 -0.000000731 -0.000001627 15 1 -0.000000253 -0.000002310 0.000001933 16 1 0.000002177 0.000001442 -0.000001877 17 6 -0.000019631 0.000018988 0.000023871 18 1 0.000003171 0.000000734 -0.000002070 19 6 0.000021768 0.000014056 -0.000034295 20 1 -0.000001897 -0.000000128 0.000005659 21 6 0.000000618 0.000001670 -0.000002543 22 1 0.000000102 -0.000000465 0.000000114 23 1 -0.000000977 0.000000827 0.000001546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071810 RMS 0.000015052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057728 RMS 0.000006436 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 13 14 15 16 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03944 0.00118 0.00184 0.00459 0.00597 Eigenvalues --- 0.01422 0.01479 0.01711 0.01935 0.02258 Eigenvalues --- 0.02598 0.02812 0.03111 0.03448 0.03592 Eigenvalues --- 0.03880 0.04112 0.04362 0.04513 0.04776 Eigenvalues --- 0.04790 0.05466 0.06841 0.06857 0.07228 Eigenvalues --- 0.07779 0.08232 0.08281 0.08542 0.09099 Eigenvalues --- 0.09988 0.10165 0.10770 0.11452 0.11621 Eigenvalues --- 0.11663 0.13179 0.15447 0.18599 0.20461 Eigenvalues --- 0.23664 0.24292 0.26509 0.26902 0.28244 Eigenvalues --- 0.31151 0.32147 0.32492 0.32549 0.32813 Eigenvalues --- 0.33239 0.33701 0.33870 0.34375 0.35129 Eigenvalues --- 0.35168 0.35577 0.35811 0.35828 0.35893 Eigenvalues --- 0.37509 0.40562 0.48553 Eigenvectors required to have negative eigenvalues: R12 R14 D30 D32 D18 1 -0.59687 -0.56890 -0.15791 0.14957 0.13058 R11 D23 D36 D12 D6 1 0.12775 -0.12313 -0.11839 -0.11093 0.11030 RFO step: Lambda0=9.860012112D-10 Lambda=-5.87516731D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033206 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66026 0.00001 0.00000 0.00001 0.00001 2.66027 R2 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R3 2.62026 0.00003 0.00000 0.00005 0.00005 2.62030 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62035 -0.00003 0.00000 -0.00007 -0.00007 2.62028 R6 2.63216 0.00000 0.00000 0.00004 0.00004 2.63220 R7 2.69182 0.00001 0.00000 -0.00003 -0.00003 2.69179 R8 2.63228 -0.00001 0.00000 -0.00008 -0.00008 2.63220 R9 2.69175 0.00001 0.00000 0.00004 0.00004 2.69180 R10 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03574 R11 2.62510 0.00006 0.00000 0.00015 0.00015 2.62525 R12 4.37492 0.00000 0.00000 0.00102 0.00102 4.37594 R13 2.03574 0.00000 0.00000 0.00001 0.00001 2.03575 R14 4.37673 0.00000 0.00000 -0.00088 -0.00088 4.37585 R15 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R17 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R18 2.86321 0.00000 0.00000 -0.00005 -0.00005 2.86317 R19 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R20 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R21 2.86311 0.00000 0.00000 0.00005 0.00005 2.86317 R22 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R23 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R24 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R25 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09054 A2 2.06733 0.00000 0.00000 0.00008 0.00008 2.06741 A3 2.09944 0.00000 0.00000 -0.00006 -0.00006 2.09939 A4 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09054 A5 2.06748 0.00000 0.00000 -0.00006 -0.00006 2.06741 A6 2.09934 0.00000 0.00000 0.00004 0.00004 2.09938 A7 1.86543 0.00000 0.00000 0.00002 0.00002 1.86545 A8 1.86542 0.00000 0.00000 0.00002 0.00002 1.86544 A9 1.99445 0.00000 0.00000 0.00008 0.00008 1.99453 A10 1.90226 0.00000 0.00000 0.00002 0.00002 1.90228 A11 1.86564 0.00000 0.00000 -0.00005 -0.00005 1.86560 A12 2.21838 0.00000 0.00000 0.00016 0.00016 2.21854 A13 1.54427 0.00000 0.00000 -0.00018 -0.00018 1.54410 A14 1.86448 0.00000 0.00000 -0.00019 -0.00019 1.86428 A15 1.90234 -0.00001 0.00000 -0.00006 -0.00006 1.90228 A16 1.99460 0.00000 0.00000 -0.00009 -0.00009 1.99452 A17 1.86550 0.00001 0.00000 0.00003 0.00003 1.86553 A18 2.21861 0.00000 0.00000 -0.00010 -0.00010 2.21851 A19 1.86414 0.00000 0.00000 0.00016 0.00016 1.86430 A20 1.54400 0.00000 0.00000 0.00020 0.00020 1.54420 A21 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A22 1.90723 0.00000 0.00000 0.00004 0.00004 1.90728 A23 1.87934 0.00000 0.00000 0.00012 0.00012 1.87946 A24 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A25 1.91108 0.00000 0.00000 -0.00008 -0.00008 1.91100 A26 1.96756 0.00000 0.00000 -0.00004 -0.00004 1.96752 A27 1.94895 0.00000 0.00000 -0.00002 -0.00002 1.94893 A28 1.90730 0.00000 0.00000 -0.00002 -0.00002 1.90728 A29 1.96746 0.00001 0.00000 0.00006 0.00006 1.96751 A30 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A31 1.91095 0.00000 0.00000 0.00004 0.00004 1.91099 A32 1.87957 0.00000 0.00000 -0.00010 -0.00010 1.87947 A33 1.72748 0.00000 0.00000 -0.00014 -0.00014 1.72734 A34 2.09864 -0.00001 0.00000 0.00014 0.00014 2.09878 A35 2.08085 0.00000 0.00000 -0.00003 -0.00003 2.08082 A36 1.63617 0.00000 0.00000 -0.00040 -0.00040 1.63576 A37 1.73908 0.00000 0.00000 0.00017 0.00017 1.73925 A38 2.01638 0.00000 0.00000 0.00006 0.00006 2.01643 A39 1.72714 0.00001 0.00000 0.00019 0.00019 1.72733 A40 2.09892 0.00000 0.00000 -0.00013 -0.00013 2.09879 A41 2.08075 0.00000 0.00000 0.00006 0.00006 2.08082 A42 1.63549 0.00000 0.00000 0.00031 0.00031 1.63579 A43 1.73937 0.00000 0.00000 -0.00014 -0.00014 1.73922 A44 2.01652 0.00000 0.00000 -0.00009 -0.00009 2.01643 A45 1.87430 0.00001 0.00000 0.00002 0.00002 1.87432 A46 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A47 1.91785 0.00000 0.00000 0.00003 0.00003 1.91789 A48 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A49 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91789 A50 1.92093 0.00000 0.00000 -0.00001 -0.00001 1.92092 D1 0.00018 0.00000 0.00000 -0.00017 -0.00017 0.00001 D2 -2.90000 0.00000 0.00000 -0.00003 -0.00003 -2.90003 D3 2.90018 0.00000 0.00000 -0.00014 -0.00014 2.90004 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.13905 0.00000 0.00000 0.00023 0.00023 -1.13881 D6 0.60121 0.00000 0.00000 -0.00029 -0.00029 0.60092 D7 -2.99643 0.00000 0.00000 0.00013 0.00013 -2.99630 D8 1.75969 0.00000 0.00000 0.00027 0.00027 1.75995 D9 -2.78324 0.00000 0.00000 -0.00026 -0.00026 -2.78350 D10 -0.09770 0.00000 0.00000 0.00017 0.00017 -0.09753 D11 1.13862 0.00000 0.00000 0.00023 0.00023 1.13885 D12 -0.60070 0.00000 0.00000 -0.00021 -0.00021 -0.60091 D13 2.99610 0.00000 0.00000 0.00020 0.00020 2.99630 D14 -1.76031 0.00000 0.00000 0.00038 0.00038 -1.75993 D15 2.78356 0.00000 0.00000 -0.00006 -0.00006 2.78349 D16 0.09717 0.00000 0.00000 0.00035 0.00035 0.09752 D17 -0.09875 0.00000 0.00000 -0.00016 -0.00016 -0.09891 D18 -2.69597 0.00000 0.00000 0.00022 0.00022 -2.69574 D19 1.91000 0.00000 0.00000 0.00001 0.00001 1.91000 D20 0.15837 0.00000 0.00000 0.00000 0.00000 0.15838 D21 2.24090 0.00000 0.00000 0.00000 0.00000 2.24090 D22 -1.92723 0.00000 0.00000 0.00001 0.00001 -1.92722 D23 2.69565 0.00000 0.00000 0.00017 0.00017 2.69583 D24 0.09919 0.00000 0.00000 -0.00026 -0.00026 0.09892 D25 -1.90999 0.00000 0.00000 -0.00002 -0.00002 -1.91001 D26 -0.15854 0.00000 0.00000 0.00016 0.00016 -0.15838 D27 -2.24106 0.00000 0.00000 0.00015 0.00015 -2.24091 D28 1.92702 0.00000 0.00000 0.00019 0.00019 1.92721 D29 -0.00027 0.00000 0.00000 0.00027 0.00027 -0.00001 D30 2.50777 0.00000 0.00000 -0.00017 -0.00017 2.50760 D31 -2.00990 0.00000 0.00000 0.00018 0.00018 -2.00972 D32 -2.50749 0.00000 0.00000 -0.00020 -0.00020 -2.50768 D33 0.00056 0.00000 0.00000 -0.00064 -0.00064 -0.00008 D34 1.76608 0.00000 0.00000 -0.00029 -0.00029 1.76579 D35 2.00965 0.00000 0.00000 0.00012 0.00012 2.00977 D36 -1.76549 0.00000 0.00000 -0.00032 -0.00032 -1.76581 D37 0.00003 -0.00001 0.00000 0.00004 0.00004 0.00006 D38 3.02098 -0.00001 0.00000 -0.00023 -0.00023 3.02075 D39 0.90175 0.00000 0.00000 -0.00026 -0.00026 0.90149 D40 -1.13493 0.00000 0.00000 -0.00025 -0.00025 -1.13518 D41 -1.25607 -0.00001 0.00000 -0.00021 -0.00021 -1.25627 D42 2.90789 0.00000 0.00000 -0.00024 -0.00024 2.90766 D43 0.87121 0.00000 0.00000 -0.00023 -0.00023 0.87098 D44 0.98659 0.00000 0.00000 -0.00014 -0.00014 0.98645 D45 -1.13263 0.00000 0.00000 -0.00017 -0.00017 -1.13280 D46 3.11387 0.00000 0.00000 -0.00016 -0.00016 3.11371 D47 -3.02072 0.00000 0.00000 -0.00012 -0.00012 -3.02085 D48 -0.90141 0.00000 0.00000 -0.00016 -0.00016 -0.90158 D49 1.13531 0.00000 0.00000 -0.00020 -0.00020 1.13510 D50 -0.98648 0.00000 0.00000 -0.00010 -0.00010 -0.98658 D51 1.13283 0.00000 0.00000 -0.00014 -0.00014 1.13269 D52 -3.11364 0.00000 0.00000 -0.00018 -0.00018 -3.11382 D53 1.25626 0.00000 0.00000 -0.00010 -0.00010 1.25616 D54 -2.90762 0.00000 0.00000 -0.00014 -0.00014 -2.90776 D55 -0.87090 0.00000 0.00000 -0.00018 -0.00018 -0.87108 D56 2.03529 0.00000 0.00000 -0.00124 -0.00124 2.03405 D57 0.00130 0.00000 0.00000 -0.00126 -0.00126 0.00004 D58 -2.08798 0.00000 0.00000 -0.00117 -0.00117 -2.08915 D59 0.00126 0.00000 0.00000 -0.00122 -0.00122 0.00004 D60 -2.03273 0.00000 0.00000 -0.00125 -0.00125 -2.03397 D61 2.16117 0.00000 0.00000 -0.00115 -0.00115 2.16002 D62 -2.15887 0.00000 0.00000 -0.00109 -0.00109 -2.15996 D63 2.09032 0.00000 0.00000 -0.00111 -0.00111 2.08921 D64 0.00104 0.00000 0.00000 -0.00101 -0.00101 0.00002 D65 1.53498 0.00000 0.00000 0.00098 0.00098 1.53596 D66 -2.95644 0.00000 0.00000 0.00060 0.00060 -2.95584 D67 -1.16661 0.00000 0.00000 0.00059 0.00059 -1.16602 D68 -2.75101 0.00000 0.00000 0.00096 0.00096 -2.75005 D69 -0.95924 0.00000 0.00000 0.00058 0.00058 -0.95866 D70 0.83058 0.00000 0.00000 0.00057 0.00057 0.83116 D71 -0.57008 0.00000 0.00000 0.00087 0.00087 -0.56922 D72 1.22168 0.00000 0.00000 0.00049 0.00049 1.22217 D73 3.01151 0.00000 0.00000 0.00048 0.00048 3.01199 D74 0.56839 0.00000 0.00000 0.00079 0.00079 0.56918 D75 -1.22262 0.00000 0.00000 0.00041 0.00041 -1.22221 D76 -3.01245 0.00000 0.00000 0.00043 0.00043 -3.01201 D77 2.74918 0.00000 0.00000 0.00083 0.00083 2.75001 D78 0.95817 0.00000 0.00000 0.00045 0.00045 0.95861 D79 -0.83166 0.00000 0.00000 0.00047 0.00047 -0.83119 D80 -1.53684 0.00000 0.00000 0.00084 0.00084 -1.53600 D81 2.95533 0.00000 0.00000 0.00046 0.00046 2.95579 D82 1.16550 0.00000 0.00000 0.00048 0.00048 1.16598 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001555 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-2.888286D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4077 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3866 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,19) 1.3866 -DE/DX = 0.0 ! ! R6 R(5,9) 1.3929 -DE/DX = 0.0 ! ! R7 R(5,21) 1.4244 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3929 -DE/DX = 0.0 ! ! R9 R(6,21) 1.4244 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R11 R(7,9) 1.3891 -DE/DX = 0.0001 ! ! R12 R(7,17) 2.3151 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R14 R(9,19) 2.3161 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(11,14) 1.5582 -DE/DX = 0.0 ! ! R18 R(11,17) 1.5151 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0955 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0989 -DE/DX = 0.0 ! ! R21 R(14,19) 1.5151 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0891 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0891 -DE/DX = 0.0 ! ! R24 R(21,22) 1.098 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7798 -DE/DX = 0.0 ! ! A2 A(2,1,17) 118.449 -DE/DX = 0.0 ! ! A3 A(3,1,17) 120.2893 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.7796 -DE/DX = 0.0 ! ! A5 A(1,2,19) 118.4576 -DE/DX = 0.0 ! ! A6 A(4,2,19) 120.2832 -DE/DX = 0.0 ! ! A7 A(9,5,21) 106.881 -DE/DX = 0.0 ! ! A8 A(7,6,21) 106.8808 -DE/DX = 0.0 ! ! A9 A(6,7,8) 114.2733 -DE/DX = 0.0 ! ! A10 A(6,7,9) 108.9915 -DE/DX = 0.0 ! ! A11 A(6,7,17) 106.8935 -DE/DX = 0.0 ! ! A12 A(8,7,9) 127.1038 -DE/DX = 0.0 ! ! A13 A(8,7,17) 88.4803 -DE/DX = 0.0 ! ! A14 A(9,7,17) 106.8267 -DE/DX = 0.0 ! ! A15 A(5,9,7) 108.9958 -DE/DX = 0.0 ! ! A16 A(5,9,10) 114.2824 -DE/DX = 0.0 ! ! A17 A(5,9,19) 106.8853 -DE/DX = 0.0 ! ! A18 A(7,9,10) 127.1172 -DE/DX = 0.0 ! ! A19 A(7,9,19) 106.8076 -DE/DX = 0.0 ! ! A20 A(10,9,19) 88.4648 -DE/DX = 0.0 ! ! A21 A(12,11,13) 105.6712 -DE/DX = 0.0 ! ! A22 A(12,11,14) 109.2764 -DE/DX = 0.0 ! ! A23 A(12,11,17) 107.6785 -DE/DX = 0.0 ! ! A24 A(13,11,14) 111.6655 -DE/DX = 0.0 ! ! A25 A(13,11,17) 109.4967 -DE/DX = 0.0 ! ! A26 A(14,11,17) 112.7328 -DE/DX = 0.0 ! ! A27 A(11,14,15) 111.6669 -DE/DX = 0.0 ! ! A28 A(11,14,16) 109.28 -DE/DX = 0.0 ! ! A29 A(11,14,19) 112.727 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.6669 -DE/DX = 0.0 ! ! A31 A(15,14,19) 109.4894 -DE/DX = 0.0 ! ! A32 A(16,14,19) 107.6914 -DE/DX = 0.0 ! ! A33 A(1,17,7) 98.9771 -DE/DX = 0.0 ! ! A34 A(1,17,11) 120.243 -DE/DX = 0.0 ! ! A35 A(1,17,18) 119.2239 -DE/DX = 0.0 ! ! A36 A(7,17,11) 93.7455 -DE/DX = 0.0 ! ! A37 A(7,17,18) 99.6422 -DE/DX = 0.0 ! ! A38 A(11,17,18) 115.5299 -DE/DX = 0.0 ! ! A39 A(2,19,9) 98.958 -DE/DX = 0.0 ! ! A40 A(2,19,14) 120.2592 -DE/DX = 0.0 ! ! A41 A(2,19,20) 119.2185 -DE/DX = 0.0 ! ! A42 A(9,19,14) 93.7064 -DE/DX = 0.0 ! ! A43 A(9,19,20) 99.6585 -DE/DX = 0.0 ! ! A44 A(14,19,20) 115.5379 -DE/DX = 0.0 ! ! A45 A(5,21,6) 107.3896 -DE/DX = 0.0 ! ! A46 A(5,21,22) 109.7872 -DE/DX = 0.0 ! ! A47 A(5,21,23) 109.8849 -DE/DX = 0.0 ! ! A48 A(6,21,22) 109.7878 -DE/DX = 0.0 ! ! A49 A(6,21,23) 109.8887 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0611 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0102 -DE/DX = 0.0 ! ! D2 D(3,1,2,19) -166.158 -DE/DX = 0.0 ! ! D3 D(17,1,2,4) 166.1681 -DE/DX = 0.0 ! ! D4 D(17,1,2,19) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,17,7) -65.2626 -DE/DX = 0.0 ! ! D6 D(2,1,17,11) 34.447 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) -171.6828 -DE/DX = 0.0 ! ! D8 D(3,1,17,7) 100.8225 -DE/DX = 0.0 ! ! D9 D(3,1,17,11) -159.4678 -DE/DX = 0.0 ! ! D10 D(3,1,17,18) -5.5976 -DE/DX = 0.0 ! ! D11 D(1,2,19,9) 65.2381 -DE/DX = 0.0 ! ! D12 D(1,2,19,14) -34.4176 -DE/DX = 0.0 ! ! D13 D(1,2,19,20) 171.6638 -DE/DX = 0.0 ! ! D14 D(4,2,19,9) -100.8582 -DE/DX = 0.0 ! ! D15 D(4,2,19,14) 159.486 -DE/DX = 0.0 ! ! D16 D(4,2,19,20) 5.5674 -DE/DX = 0.0 ! ! D17 D(21,5,9,7) -5.6579 -DE/DX = 0.0 ! ! D18 D(21,5,9,10) -154.4674 -DE/DX = 0.0 ! ! D19 D(21,5,9,19) 109.4348 -DE/DX = 0.0 ! ! D20 D(9,5,21,6) 9.0742 -DE/DX = 0.0 ! ! D21 D(9,5,21,22) 128.394 -DE/DX = 0.0 ! ! D22 D(9,5,21,23) -110.422 -DE/DX = 0.0 ! ! D23 D(21,6,7,8) 154.4495 -DE/DX = 0.0 ! ! D24 D(21,6,7,9) 5.683 -DE/DX = 0.0 ! ! D25 D(21,6,7,17) -109.4341 -DE/DX = 0.0 ! ! D26 D(7,6,21,5) -9.0836 -DE/DX = 0.0 ! ! D27 D(7,6,21,22) -128.403 -DE/DX = 0.0 ! ! D28 D(7,6,21,23) 110.4103 -DE/DX = 0.0 ! ! D29 D(6,7,9,5) -0.0157 -DE/DX = 0.0 ! ! D30 D(6,7,9,10) 143.6847 -DE/DX = 0.0 ! ! D31 D(6,7,9,19) -115.1586 -DE/DX = 0.0 ! ! D32 D(8,7,9,5) -143.6684 -DE/DX = 0.0 ! ! D33 D(8,7,9,10) 0.032 -DE/DX = 0.0 ! ! D34 D(8,7,9,19) 101.1887 -DE/DX = 0.0 ! ! D35 D(17,7,9,5) 115.1445 -DE/DX = 0.0 ! ! D36 D(17,7,9,10) -101.155 -DE/DX = 0.0 ! ! D37 D(17,7,9,19) 0.0016 -DE/DX = 0.0 ! ! D38 D(6,7,17,1) 173.0893 -DE/DX = 0.0 ! ! D39 D(6,7,17,11) 51.6667 -DE/DX = 0.0 ! ! D40 D(6,7,17,18) -65.0267 -DE/DX = 0.0 ! ! D41 D(8,7,17,1) -71.9673 -DE/DX = 0.0 ! ! D42 D(8,7,17,11) 166.6101 -DE/DX = 0.0 ! ! D43 D(8,7,17,18) 49.9167 -DE/DX = 0.0 ! ! D44 D(9,7,17,1) 56.5274 -DE/DX = 0.0 ! ! D45 D(9,7,17,11) -64.8952 -DE/DX = 0.0 ! ! D46 D(9,7,17,18) 178.4114 -DE/DX = 0.0 ! ! D47 D(5,9,19,2) -173.0746 -DE/DX = 0.0 ! ! D48 D(5,9,19,14) -51.6473 -DE/DX = 0.0 ! ! D49 D(5,9,19,20) 65.0482 -DE/DX = 0.0 ! ! D50 D(7,9,19,2) -56.5211 -DE/DX = 0.0 ! ! D51 D(7,9,19,14) 64.9062 -DE/DX = 0.0 ! ! D52 D(7,9,19,20) -178.3983 -DE/DX = 0.0 ! ! D53 D(10,9,19,2) 71.9783 -DE/DX = 0.0 ! ! D54 D(10,9,19,14) -166.5944 -DE/DX = 0.0 ! ! D55 D(10,9,19,20) -49.8989 -DE/DX = 0.0 ! ! D56 D(12,11,14,15) 116.6137 -DE/DX = 0.0 ! ! D57 D(12,11,14,16) 0.0746 -DE/DX = 0.0 ! ! D58 D(12,11,14,19) -119.6327 -DE/DX = 0.0 ! ! D59 D(13,11,14,15) 0.0724 -DE/DX = 0.0 ! ! D60 D(13,11,14,16) -116.4668 -DE/DX = 0.0 ! ! D61 D(13,11,14,19) 123.826 -DE/DX = 0.0 ! ! D62 D(17,11,14,15) -123.6942 -DE/DX = 0.0 ! ! D63 D(17,11,14,16) 119.7667 -DE/DX = 0.0 ! ! D64 D(17,11,14,19) 0.0595 -DE/DX = 0.0 ! ! D65 D(12,11,17,1) 87.9479 -DE/DX = 0.0 ! ! D66 D(12,11,17,7) -169.3915 -DE/DX = 0.0 ! ! D67 D(12,11,17,18) -66.842 -DE/DX = 0.0 ! ! D68 D(13,11,17,1) -157.6212 -DE/DX = 0.0 ! ! D69 D(13,11,17,7) -54.9605 -DE/DX = 0.0 ! ! D70 D(13,11,17,18) 47.589 -DE/DX = 0.0 ! ! D71 D(14,11,17,1) -32.6635 -DE/DX = 0.0 ! ! D72 D(14,11,17,7) 69.9972 -DE/DX = 0.0 ! ! D73 D(14,11,17,18) 172.5467 -DE/DX = 0.0 ! ! D74 D(11,14,19,2) 32.5665 -DE/DX = 0.0 ! ! D75 D(11,14,19,9) -70.051 -DE/DX = 0.0 ! ! D76 D(11,14,19,20) -172.6004 -DE/DX = 0.0 ! ! D77 D(15,14,19,2) 157.5164 -DE/DX = 0.0 ! ! D78 D(15,14,19,9) 54.8989 -DE/DX = 0.0 ! ! D79 D(15,14,19,20) -47.6505 -DE/DX = 0.0 ! ! D80 D(16,14,19,2) -88.0546 -DE/DX = 0.0 ! ! D81 D(16,14,19,9) 169.3279 -DE/DX = 0.0 ! ! D82 D(16,14,19,20) 66.7785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111042 0.707358 -0.743998 2 6 0 2.112554 -0.700388 -0.746855 3 1 0 2.638523 1.250036 -1.526082 4 1 0 2.641336 -1.238750 -1.531043 5 8 0 -1.804289 -1.149135 -0.149024 6 8 0 -1.806260 1.146685 -0.144075 7 6 0 -0.760076 0.695954 -0.945718 8 1 0 -0.520591 1.347867 -1.769237 9 6 0 -0.759061 -0.693185 -0.948852 10 1 0 -0.518210 -1.341220 -1.775014 11 6 0 0.825963 0.776599 1.418950 12 1 0 1.552557 1.138171 2.159815 13 1 0 -0.142919 1.179816 1.733451 14 6 0 0.826863 -0.781574 1.415545 15 1 0 -0.141936 -1.187302 1.727052 16 1 0 1.552897 -1.145610 2.155754 17 6 0 1.206735 1.365261 0.075759 18 1 0 1.098833 2.445504 -0.010866 19 6 0 1.209709 -1.363758 0.070183 20 1 0 1.104093 -2.443834 -0.021228 21 6 0 -2.384417 -0.003022 0.466551 22 1 0 -3.470364 -0.003606 0.304345 23 1 0 -2.164141 -0.005189 1.542906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407750 0.000000 3 H 1.088297 2.165177 0.000000 4 H 2.165177 1.088299 2.488793 0.000000 5 O 4.373829 3.987534 5.233630 4.656349 0.000000 6 O 3.987251 4.374028 4.655826 5.234032 2.295826 7 C 2.878218 3.200206 3.492034 3.956676 2.264831 8 H 2.896008 3.489135 3.169968 4.092079 3.241603 9 C 3.200153 2.878719 3.956372 3.492747 1.392881 10 H 3.488931 2.896325 4.091643 3.170608 2.082003 11 C 2.516856 2.920191 3.490377 4.007452 3.617350 12 H 2.988249 3.484627 3.844174 4.523010 4.672356 13 H 3.382501 3.843727 4.285546 4.925288 3.424598 14 C 2.920559 2.517055 4.007833 3.490516 3.083170 15 H 3.843402 3.382311 4.924881 4.285374 2.506897 16 H 3.486198 2.989411 4.524779 3.845237 4.072187 17 C 1.386582 2.400855 2.151555 3.379462 3.929246 18 H 2.140841 3.386140 2.468941 4.273638 4.622622 19 C 2.401003 1.386629 3.379570 2.151536 3.029570 20 H 3.386201 2.140825 4.273609 2.468782 3.186104 21 C 4.709482 4.709715 5.547131 5.547575 1.424450 22 H 5.723337 5.723591 6.499275 6.499777 2.072097 23 H 4.900494 4.900656 5.836082 5.836390 2.073821 6 7 8 9 10 6 O 0.000000 7 C 1.392944 0.000000 8 H 2.081962 1.077277 0.000000 9 C 2.264821 1.389143 2.212643 0.000000 10 H 3.241714 2.212761 2.689095 1.077266 0.000000 11 C 3.083603 2.848452 3.507718 3.206096 4.061203 12 H 4.073037 3.897199 4.447399 4.285003 5.091005 13 H 2.508567 2.791586 3.526996 3.329041 4.336565 14 C 3.617172 3.205781 4.061156 2.848393 3.507434 15 H 3.423242 3.327529 4.335262 2.790243 3.525584 16 H 4.672019 4.284896 5.091398 3.897232 4.447324 17 C 3.028901 2.315109 2.527443 3.025124 3.704840 18 H 3.185003 2.718532 2.630440 3.766027 4.479546 19 C 3.929924 3.025644 3.705444 2.316064 2.528036 20 H 4.623535 3.766706 4.480193 2.719669 2.631234 21 C 1.424414 2.263085 3.208970 2.263067 3.209068 22 H 2.072074 3.065568 3.850633 3.065483 3.850735 23 H 2.073837 2.942151 3.937297 2.942184 3.937342 11 12 13 14 15 11 C 0.000000 12 H 1.098887 0.000000 13 H 1.095548 1.748759 0.000000 14 C 1.558177 2.183115 2.211016 0.000000 15 H 2.211032 2.909710 2.367126 1.095547 0.000000 16 H 2.183163 2.283785 2.908906 1.098889 1.748709 17 C 1.515147 2.124724 2.145670 2.558951 3.325847 18 H 2.214515 2.574264 2.487279 3.538736 4.213923 19 C 2.558821 3.277767 3.326535 1.515094 2.145530 20 H 3.538737 4.217680 4.214828 2.214561 2.487558 21 C 3.438228 4.435000 2.833453 3.437885 2.831978 22 H 4.506605 5.475048 3.809819 4.506235 3.808367 23 H 3.093102 3.937218 2.350720 3.092749 2.349598 16 17 18 19 20 16 H 0.000000 17 C 3.278823 0.000000 18 H 4.218592 1.089070 0.000000 19 C 2.124847 2.729026 3.811738 0.000000 20 H 2.574113 3.811711 4.889352 1.089070 0.000000 21 C 4.434112 3.862808 4.284418 3.863476 4.285463 22 H 5.474032 4.878657 5.193752 4.879336 5.194840 23 H 3.936053 3.923449 4.366590 3.923963 4.367477 21 22 23 21 C 0.000000 22 H 1.097994 0.000000 23 H 1.098666 1.800070 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 2.109373 0.704469 -0.726484 2 6 0 2.109757 -0.703280 -0.727012 3 1 0 2.648787 1.245430 -1.501587 4 1 0 2.649606 -1.243363 -1.502428 5 8 0 -1.815852 -1.147883 -0.186317 6 8 0 -1.815990 1.147944 -0.185160 7 6 0 -0.758465 0.695047 -0.970536 8 1 0 -0.506313 1.345406 -1.791498 9 6 0 -0.758557 -0.694096 -0.971379 10 1 0 -0.506080 -1.343688 -1.792833 11 6 0 0.792573 0.778316 1.417146 12 1 0 1.508455 1.140524 2.168060 13 1 0 -0.180509 1.182832 1.716653 14 6 0 0.792229 -0.779861 1.416308 15 1 0 -0.181398 -1.184293 1.714148 16 1 0 1.506958 -1.143260 2.167747 17 6 0 1.193613 1.364452 0.078758 18 1 0 1.087899 2.444638 -0.011219 19 6 0 1.194403 -1.364574 0.077698 20 1 0 1.089250 -2.444713 -0.013491 21 6 0 -2.404049 -0.000287 0.418750 22 1 0 -3.487484 -0.000264 0.240537 23 1 0 -2.199683 -0.000855 1.498241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100452 1.0127425 0.9486997 ********************************************************************** 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 -19.17681 -10.29229 -10.23859 -10.23801 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18038 -10.18020 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76592 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61452 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35525 -0.34883 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01020 0.08378 0.11232 0.11914 Alpha virt. eigenvalues -- 0.12247 0.12315 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19271 0.19778 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32663 0.37015 0.43215 Alpha virt. eigenvalues -- 0.47397 0.47796 0.49140 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54654 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72293 0.74096 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88060 0.88444 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00795 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11413 1.14919 Alpha virt. eigenvalues -- 1.15188 1.18947 1.20407 1.25129 1.26439 Alpha virt. eigenvalues -- 1.36725 1.37047 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43864 1.47573 1.49204 1.52642 1.58532 Alpha virt. eigenvalues -- 1.63999 1.66112 1.72045 1.72340 1.75844 Alpha virt. eigenvalues -- 1.77089 1.79417 1.85999 1.87779 1.88536 Alpha virt. eigenvalues -- 1.90843 1.93561 1.95826 1.97651 1.97839 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01938 2.04165 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16019 2.23015 2.25487 Alpha virt. eigenvalues -- 2.26203 2.27993 2.29192 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37115 2.40151 2.43436 2.44808 2.45145 Alpha virt. eigenvalues -- 2.48411 2.52224 2.54540 2.59889 2.62741 Alpha virt. eigenvalues -- 2.64519 2.67569 2.69296 2.69442 2.73617 Alpha virt. eigenvalues -- 2.76590 2.80390 2.86691 2.87996 2.94456 Alpha virt. eigenvalues -- 3.10579 3.13119 4.00621 4.10576 4.12768 Alpha virt. eigenvalues -- 4.25204 4.26810 4.36208 4.37019 4.44859 Alpha virt. eigenvalues -- 4.48936 4.64964 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17681 -10.29229 -10.23859 -10.23801 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00003 0.00011 -0.00007 -0.00010 0.00006 3 2PX 0.00000 -0.00001 0.00002 0.00007 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00048 -0.00107 0.00019 0.00040 0.00110 7 3PX -0.00020 0.00042 -0.00024 0.00002 -0.00054 8 3PY -0.00026 0.00008 -0.00025 0.00018 -0.00035 9 3PZ 0.00017 -0.00023 0.00019 -0.00007 0.00056 10 4XX 0.00000 0.00001 -0.00001 -0.00006 0.00003 11 4YY 0.00000 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ 0.00000 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00000 0.00001 -0.00002 0.00001 14 4XZ 0.00000 0.00002 -0.00002 0.00000 0.00001 15 4YZ 0.00000 -0.00001 0.00000 0.00006 -0.00006 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00008 -0.00004 17 2S 0.00011 -0.00002 -0.00007 -0.00010 -0.00006 18 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 19 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 20 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 21 3S -0.00113 0.00032 0.00019 0.00041 -0.00110 22 3PX 0.00044 -0.00014 -0.00024 0.00002 0.00054 23 3PY -0.00011 0.00024 0.00025 -0.00017 -0.00035 24 3PZ -0.00025 0.00013 0.00019 -0.00007 -0.00057 25 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 26 4YY 0.00002 0.00000 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00004 0.00000 -0.00003 -0.00007 -0.00004 28 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 29 4XZ 0.00002 0.00000 -0.00002 0.00000 -0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 31 3 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 32 2S 0.00008 -0.00006 0.00012 -0.00020 0.00028 33 4 H 1S 0.00001 0.00001 0.00003 0.00001 -0.00002 34 2S -0.00007 0.00007 0.00012 -0.00020 -0.00028 35 5 O 1S 0.99007 0.07230 -0.00007 -0.00003 -0.00014 36 2S 0.02566 0.00194 0.00001 0.00009 -0.00035 37 2PX 0.00026 0.00002 0.00009 -0.00008 -0.00006 38 2PY 0.00088 0.00004 0.00000 0.00004 -0.00003 39 2PZ -0.00010 0.00001 -0.00006 0.00006 0.00002 40 3S 0.01318 0.00077 0.00114 0.00000 0.00351 41 3PX 0.00036 -0.00008 -0.00053 0.00028 0.00045 42 3PY 0.00037 0.00012 -0.00039 -0.00072 0.00031 43 3PZ -0.00015 -0.00001 0.00039 -0.00014 0.00008 44 4XX -0.00820 -0.00058 -0.00010 -0.00015 -0.00038 45 4YY -0.00828 -0.00065 -0.00050 -0.00004 -0.00038 46 4ZZ -0.00821 -0.00058 -0.00002 -0.00008 -0.00034 47 4XY 0.00001 -0.00001 0.00016 -0.00009 -0.00017 48 4XZ 0.00004 0.00002 0.00020 0.00032 0.00037 49 4YZ -0.00002 0.00000 -0.00020 0.00004 0.00013 50 6 O 1S -0.07229 0.99007 -0.00007 -0.00003 0.00014 51 2S -0.00181 0.02567 0.00001 0.00009 0.00035 52 2PX -0.00002 0.00026 0.00009 -0.00008 0.00006 53 2PY 0.00009 -0.00088 0.00000 -0.00004 -0.00003 54 2PZ 0.00003 -0.00009 -0.00006 0.00006 -0.00002 55 3S -0.00115 0.01315 0.00114 0.00001 -0.00351 56 3PX -0.00013 0.00035 -0.00053 0.00028 -0.00045 57 3PY -0.00007 -0.00039 0.00039 0.00072 0.00031 58 3PZ 0.00001 -0.00015 0.00039 -0.00014 -0.00008 59 4XX 0.00062 -0.00820 -0.00010 -0.00015 0.00038 60 4YY 0.00056 -0.00828 -0.00050 -0.00004 0.00038 61 4ZZ 0.00062 -0.00820 -0.00002 -0.00008 0.00034 62 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 63 4XZ 0.00002 0.00004 0.00020 0.00032 -0.00037 64 4YZ 0.00000 0.00002 0.00020 -0.00004 0.00013 65 7 C 1S -0.00001 0.00001 -0.00012 0.70300 -0.70140 66 2S 0.00004 0.00031 -0.00038 0.03465 -0.03556 67 2PX 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0.00011 0.00089 -0.00713 -0.01900 88 3PX 0.00106 -0.00032 -0.00066 -0.00005 0.00024 89 3PY 0.00064 0.00010 0.00057 0.00048 -0.00480 90 3PZ -0.00090 0.00036 0.00080 -0.00080 -0.00265 91 4XX 0.00012 -0.00003 0.00007 -0.00638 -0.00612 92 4YY 0.00011 -0.00010 -0.00003 -0.00644 -0.00590 93 4ZZ 0.00006 -0.00003 -0.00003 -0.00634 -0.00605 94 4XY 0.00007 0.00003 -0.00004 0.00009 -0.00002 95 4XZ -0.00007 0.00001 -0.00018 -0.00019 -0.00019 96 4YZ -0.00007 -0.00003 0.00000 0.00007 0.00001 97 10 H 1S 0.00010 0.00006 0.00006 -0.00026 -0.00012 98 2S 0.00003 0.00012 0.00039 0.00139 0.00070 99 11 C 1S -0.00001 0.00000 -0.00002 -0.00010 0.00014 100 2S -0.00005 -0.00002 -0.00005 -0.00012 0.00029 101 2PX 0.00002 -0.00002 0.00006 0.00013 -0.00015 102 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 103 2PZ 0.00000 -0.00003 0.00000 0.00020 -0.00027 104 3S 0.00050 0.00001 0.00051 -0.00023 -0.00029 105 3PX -0.00004 -0.00011 -0.00002 -0.00054 0.00141 106 3PY -0.00009 0.00018 0.00001 -0.00019 0.00084 107 3PZ 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0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 187 2S 0.02109 0.04011 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 189 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00275 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11453 0.16571 188 23 H 1S -0.00073 -0.01185 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19879 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70500 3 2PX 0.64896 4 2PY 0.74794 5 2PZ 0.68319 6 3S 0.50001 7 3PX 0.32194 8 3PY 0.20206 9 3PZ 0.30106 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99191 17 2S 0.70502 18 2PX 0.64893 19 2PY 0.74797 20 2PZ 0.68313 21 3S 0.50003 22 3PX 0.32201 23 3PY 0.20200 24 3PZ 0.30111 25 4XX -0.01176 26 4YY 0.00154 27 4ZZ -0.00527 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00997 31 3 H 1S 0.53307 32 2S 0.35110 33 4 H 1S 0.53307 34 2S 0.35110 35 5 O 1S 1.99234 36 2S 0.89932 37 2PX 0.93698 38 2PY 0.96363 39 2PZ 1.01227 40 3S 1.00625 41 3PX 0.52124 42 3PY 0.55965 43 3PZ 0.56871 44 4XX 0.00128 45 4YY -0.00123 46 4ZZ -0.00484 47 4XY 0.00766 48 4XZ 0.00371 49 4YZ 0.00696 50 6 O 1S 1.99234 51 2S 0.89932 52 2PX 0.93695 53 2PY 0.96351 54 2PZ 1.01243 55 3S 1.00626 56 3PX 0.52122 57 3PY 0.55956 58 3PZ 0.56886 59 4XX 0.00128 60 4YY -0.00121 61 4ZZ -0.00485 62 4XY 0.00765 63 4XZ 0.00371 64 4YZ 0.00695 65 7 C 1S 1.99219 66 2S 0.70393 67 2PX 0.59316 68 2PY 0.75716 69 2PZ 0.65426 70 3S 0.49499 71 3PX 0.25381 72 3PY 0.17399 73 3PZ 0.26764 74 4XX -0.00742 75 4YY 0.00528 76 4ZZ -0.00004 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52971 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70395 84 2PX 0.59318 85 2PY 0.75707 86 2PZ 0.65435 87 3S 0.49493 88 3PX 0.25386 89 3PY 0.17396 90 3PZ 0.26764 91 4XX -0.00743 92 4YY 0.00526 93 4ZZ -0.00002 94 4XY 0.01112 95 4XZ 0.01090 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30213 99 11 C 1S 1.99220 100 2S 0.68132 101 2PX 0.72498 102 2PY 0.68460 103 2PZ 0.69614 104 3S 0.58934 105 3PX 0.33282 106 3PY 0.27007 107 3PZ 0.28729 108 4XX 0.00505 109 4YY -0.00217 110 4ZZ -0.00063 111 4XY 0.00716 112 4XZ 0.00970 113 4YZ 0.00762 114 12 H 1S 0.52953 115 2S 0.32408 116 13 H 1S 0.53199 117 2S 0.32150 118 14 C 1S 1.99220 119 2S 0.68132 120 2PX 0.72499 121 2PY 0.68460 122 2PZ 0.69615 123 3S 0.58936 124 3PX 0.33285 125 3PY 0.27012 126 3PZ 0.28725 127 4XX 0.00505 128 4YY -0.00217 129 4ZZ -0.00061 130 4XY 0.00717 131 4XZ 0.00968 132 4YZ 0.00762 133 15 H 1S 0.53199 134 2S 0.32145 135 16 H 1S 0.52953 136 2S 0.32410 137 17 C 1S 1.99262 138 2S 0.70383 139 2PX 0.61237 140 2PY 0.72533 141 2PZ 0.68246 142 3S 0.59624 143 3PX 0.32766 144 3PY 0.24313 145 3PZ 0.25791 146 4XX -0.01515 147 4YY 0.01156 148 4ZZ -0.00535 149 4XY 0.00395 150 4XZ 0.00662 151 4YZ 0.00631 152 18 H 1S 0.53359 153 2S 0.34360 154 19 C 1S 1.99262 155 2S 0.70384 156 2PX 0.61233 157 2PY 0.72537 158 2PZ 0.68245 159 3S 0.59615 160 3PX 0.32771 161 3PY 0.24309 162 3PZ 0.25795 163 4XX -0.01515 164 4YY 0.01157 165 4ZZ -0.00535 166 4XY 0.00395 167 4XZ 0.00661 168 4YZ 0.00631 169 20 H 1S 0.53358 170 2S 0.34362 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73004 174 2PY 0.53059 175 2PZ 0.72490 176 3S 0.45533 177 3PX 0.24767 178 3PY 0.09850 179 3PZ 0.23698 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54161 189 2S 0.31785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906378 0.509930 0.367139 -0.051756 0.000474 0.000581 2 C 0.509930 4.906109 -0.051747 0.367125 0.000579 0.000474 3 H 0.367139 -0.051747 0.624213 -0.007408 0.000001 -0.000014 4 H -0.051756 0.367125 -0.007408 0.624219 -0.000014 0.000001 5 O 0.000474 0.000579 0.000001 -0.000014 8.190549 -0.042491 6 O 0.000581 0.000474 -0.000014 0.000001 -0.042491 8.190607 7 C -0.016944 -0.022820 0.000630 -0.000074 -0.039177 0.230640 8 H -0.004218 0.002105 0.000299 0.000020 0.002501 -0.036734 9 C -0.022854 -0.016851 -0.000075 0.000631 0.230662 -0.039176 10 H 0.002108 -0.004214 0.000020 0.000297 -0.036728 0.002501 11 C -0.023512 -0.031228 0.005698 -0.000156 0.000322 -0.004475 12 H -0.005875 0.001692 -0.000050 -0.000001 -0.000028 0.000029 13 H 0.003496 0.001072 -0.000199 0.000017 0.000123 0.013045 14 C -0.031233 -0.023523 -0.000155 0.005698 -0.004509 0.000319 15 H 0.001075 0.003490 0.000017 -0.000199 0.013100 0.000124 16 H 0.001684 -0.005854 -0.000001 -0.000050 0.000029 -0.000028 17 C 0.553342 -0.043942 -0.052132 0.006078 -0.000389 -0.010802 18 H -0.042420 0.007380 -0.007994 -0.000145 -0.000011 0.000524 19 C -0.043950 0.553488 0.006076 -0.052121 -0.010789 -0.000388 20 H 0.007378 -0.042414 -0.000145 -0.007995 0.000523 -0.000011 21 C -0.000127 -0.000126 0.000000 0.000000 0.255634 0.255679 22 H 0.000006 0.000006 0.000000 0.000000 -0.035461 -0.035471 23 H -0.000062 -0.000061 0.000000 0.000000 -0.050955 -0.050948 7 8 9 10 11 12 1 C -0.016944 -0.004218 -0.022854 0.002108 -0.023512 -0.005875 2 C -0.022820 0.002105 -0.016851 -0.004214 -0.031228 0.001692 3 H 0.000630 0.000299 -0.000075 0.000020 0.005698 -0.000050 4 H -0.000074 0.000020 0.000631 0.000297 -0.000156 -0.000001 5 O -0.039177 0.002501 0.230662 -0.036728 0.000322 -0.000028 6 O 0.230640 -0.036734 -0.039176 0.002501 -0.004475 0.000029 7 C 4.923712 0.381039 0.490234 -0.042185 -0.004144 0.002065 8 H 0.381039 0.540730 -0.042181 -0.000193 0.000464 -0.000059 9 C 0.490234 -0.042181 4.923673 0.381034 -0.014429 0.000341 10 H -0.042185 -0.000193 0.381034 0.540668 0.000286 0.000003 11 C -0.004144 0.000464 -0.014429 0.000286 5.060549 0.375821 12 H 0.002065 -0.000059 0.000341 0.000003 0.375821 0.602086 13 H -0.010476 0.000521 0.000554 -0.000050 0.352771 -0.042560 14 C -0.014411 0.000285 -0.004097 0.000459 0.333672 -0.034061 15 H 0.000553 -0.000050 -0.010529 0.000523 -0.027673 0.004408 16 H 0.000342 0.000003 0.002064 -0.000059 -0.034063 -0.012447 17 C 0.109700 -0.018653 -0.006326 0.001041 0.374464 -0.039445 18 H -0.008914 -0.000383 0.001102 -0.000034 -0.051197 -0.000653 19 C -0.006326 0.001042 0.109610 -0.018605 -0.033036 0.002379 20 H 0.001098 -0.000033 -0.008892 -0.000378 0.005215 -0.000112 21 C -0.058178 0.005648 -0.058169 0.005650 -0.000447 -0.000014 22 H 0.003983 0.000081 0.003981 0.000081 0.000066 -0.000002 23 H 0.004885 -0.000394 0.004891 -0.000394 0.000517 0.000088 13 14 15 16 17 18 1 C 0.003496 -0.031233 0.001075 0.001684 0.553342 -0.042420 2 C 0.001072 -0.023523 0.003490 -0.005854 -0.043942 0.007380 3 H -0.000199 -0.000155 0.000017 -0.000001 -0.052132 -0.007994 4 H 0.000017 0.005698 -0.000199 -0.000050 0.006078 -0.000145 5 O 0.000123 -0.004509 0.013100 0.000029 -0.000389 -0.000011 6 O 0.013045 0.000319 0.000124 -0.000028 -0.010802 0.000524 7 C -0.010476 -0.014411 0.000553 0.000342 0.109700 -0.008914 8 H 0.000521 0.000285 -0.000050 0.000003 -0.018653 -0.000383 9 C 0.000554 -0.004097 -0.010529 0.002064 -0.006326 0.001102 10 H -0.000050 0.000459 0.000523 -0.000059 0.001041 -0.000034 11 C 0.352771 0.333672 -0.027673 -0.034063 0.374464 -0.051197 12 H -0.042560 -0.034061 0.004408 -0.012447 -0.039445 -0.000653 13 H 0.605920 -0.027676 -0.012412 0.004402 -0.033801 -0.000671 14 C -0.027676 5.060619 0.352723 0.375820 -0.033012 0.005215 15 H -0.012412 0.352723 0.605968 -0.042577 0.001384 -0.000156 16 H 0.004402 0.375820 -0.042577 0.602095 0.002388 -0.000112 17 C -0.033801 -0.033012 0.001384 0.002388 4.999367 0.361916 18 H -0.000671 0.005215 -0.000156 -0.000112 0.361916 0.613632 19 C 0.001394 0.374491 -0.033827 -0.039422 -0.022714 0.000137 20 H -0.000156 -0.051200 -0.000662 -0.000659 0.000137 -0.000004 21 C -0.000288 -0.000451 -0.000294 -0.000014 0.000260 -0.000038 22 H 0.000258 0.000065 0.000260 -0.000002 -0.000074 0.000000 23 H -0.001796 0.000525 -0.001809 0.000088 0.000715 0.000009 19 20 21 22 23 1 C -0.043950 0.007378 -0.000127 0.000006 -0.000062 2 C 0.553488 -0.042414 -0.000126 0.000006 -0.000061 3 H 0.006076 -0.000145 0.000000 0.000000 0.000000 4 H -0.052121 -0.007995 0.000000 0.000000 0.000000 5 O -0.010789 0.000523 0.255634 -0.035461 -0.050955 6 O -0.000388 -0.000011 0.255679 -0.035471 -0.050948 7 C -0.006326 0.001098 -0.058178 0.003983 0.004885 8 H 0.001042 -0.000033 0.005648 0.000081 -0.000394 9 C 0.109610 -0.008892 -0.058169 0.003981 0.004891 10 H -0.018605 -0.000378 0.005650 0.000081 -0.000394 11 C -0.033036 0.005215 -0.000447 0.000066 0.000517 12 H 0.002379 -0.000112 -0.000014 -0.000002 0.000088 13 H 0.001394 -0.000156 -0.000288 0.000258 -0.001796 14 C 0.374491 -0.051200 -0.000451 0.000065 0.000525 15 H -0.033827 -0.000662 -0.000294 0.000260 -0.001809 16 H -0.039422 -0.000659 -0.000014 -0.000002 0.000088 17 C -0.022714 0.000137 0.000260 -0.000074 0.000715 18 H 0.000137 -0.000004 -0.000038 0.000000 0.000009 19 C 4.999197 0.361912 0.000261 -0.000074 0.000714 20 H 0.361912 0.613628 -0.000038 0.000000 0.000009 21 C 0.000261 -0.000038 4.669066 0.366230 0.360615 22 H -0.000074 0.000000 0.366230 0.618278 -0.072751 23 H 0.000714 0.000009 0.360615 -0.072751 0.665566 Mulliken charges: 1 1 C -0.110641 2 C -0.110669 3 H 0.115826 4 H 0.115830 5 O -0.473943 6 O -0.473985 7 C 0.074769 8 H 0.168160 9 C 0.074801 10 H 0.168169 11 C -0.285484 12 H 0.146393 13 H 0.146512 14 C -0.285562 15 H 0.146561 16 H 0.146373 17 C -0.149502 18 H 0.122816 19 C -0.149448 20 H 0.122798 21 C 0.199141 22 H 0.150539 23 H 0.140546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005185 2 C 0.005162 5 O -0.473943 6 O -0.473985 7 C 0.242929 9 C 0.242970 11 C 0.007421 14 C 0.007372 17 C -0.026686 19 C -0.026650 21 C 0.490225 Electronic spatial extent (au): = 1462.8682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2906 Y= -0.0001 Z= -0.2502 Tot= 0.3835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0626 YY= -66.2576 ZZ= -61.0974 XY= 0.0010 XZ= -2.5925 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5900 YY= -1.7851 ZZ= 3.3751 XY= 0.0010 XZ= -2.5925 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3301 YYY= 0.0060 ZZZ= -4.5904 XYY= 4.5860 XXY= -0.0072 XXZ= 2.3256 XZZ= -4.2919 YZZ= -0.0026 YYZ= -4.6295 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3254 YYYY= -454.0131 ZZZZ= -400.8262 XXXY= 0.0126 XXXZ= -25.2445 YYYX= -0.0057 YYYZ= -0.0042 ZZZX= 1.4226 ZZZY= 0.0099 XXYY= -270.3027 XXZZ= -230.4578 YYZZ= -137.0185 XXYZ= -0.0100 YYXZ= -2.4763 ZZXY= -0.0034 N-N= 6.505350223900D+02 E-N=-2.466038708006D+03 KE= 4.958569112702D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176842 29.026245 2 O -19.176815 29.026259 3 O -10.292291 15.888379 4 O -10.238590 15.880965 5 O -10.238008 15.892083 6 O -10.186437 15.889964 7 O -10.186416 15.884550 8 O -10.180375 15.882766 9 O -10.180199 15.889176 10 O -10.169365 15.876092 11 O -10.168862 15.885784 12 O -1.107166 2.296489 13 O -1.013185 2.785734 14 O -0.829089 1.400527 15 O -0.765916 1.721711 16 O -0.733699 1.473762 17 O -0.728679 1.513928 18 O -0.643765 1.895257 19 O -0.614522 1.756415 20 O -0.603990 1.457301 21 O -0.584679 1.408518 22 O -0.532374 1.336048 23 O -0.511538 1.178822 24 O -0.494180 0.996055 25 O -0.470198 1.352472 26 O -0.446702 1.573948 27 O -0.443557 1.142776 28 O -0.441040 1.573990 29 O -0.405582 1.357448 30 O -0.397904 1.212957 31 O -0.389641 1.719147 32 O -0.384152 1.292291 33 O -0.373285 1.575285 34 O -0.355250 2.366249 35 O -0.348826 1.413650 36 O -0.328580 1.797103 37 O -0.319431 1.470172 38 O -0.317082 1.391321 39 O -0.286256 1.368492 40 O -0.198004 1.279549 41 O -0.185603 1.798774 42 V -0.006990 1.479526 43 V 0.010196 1.673678 44 V 0.083782 0.940061 45 V 0.112323 0.984529 46 V 0.119136 1.770280 47 V 0.122468 1.842526 48 V 0.123152 1.000200 49 V 0.135167 1.073495 50 V 0.144240 1.535484 51 V 0.145257 1.041213 52 V 0.163944 1.653314 53 V 0.171440 1.388302 54 V 0.177645 1.367852 55 V 0.192710 1.270938 56 V 0.197776 2.353474 57 V 0.203000 1.219643 58 V 0.228887 1.314335 59 V 0.236112 1.143564 60 V 0.242717 1.412597 61 V 0.249113 1.439846 62 V 0.304391 1.683490 63 V 0.313621 1.479595 64 V 0.326633 1.752565 65 V 0.370149 2.525229 66 V 0.432154 1.929558 67 V 0.473972 1.814227 68 V 0.477962 1.842632 69 V 0.491404 1.616024 70 V 0.508301 2.036359 71 V 0.523161 2.095533 72 V 0.546541 2.522470 73 V 0.547867 1.755747 74 V 0.548666 2.108259 75 V 0.568907 2.371566 76 V 0.579339 2.171826 77 V 0.607437 2.323687 78 V 0.613353 1.950956 79 V 0.618220 1.942468 80 V 0.636319 2.359191 81 V 0.663096 2.521610 82 V 0.678636 2.532023 83 V 0.712838 2.399544 84 V 0.722928 2.418507 85 V 0.740960 2.512692 86 V 0.751903 2.579568 87 V 0.775357 2.174697 88 V 0.795749 2.393598 89 V 0.798772 2.614817 90 V 0.810713 2.532953 91 V 0.828472 2.500815 92 V 0.842095 2.285842 93 V 0.854434 2.766181 94 V 0.864510 2.706333 95 V 0.880602 2.596954 96 V 0.884440 2.490190 97 V 0.885197 2.710222 98 V 0.887091 2.868207 99 V 0.898055 2.577277 100 V 0.913858 2.700568 101 V 0.937169 2.656316 102 V 0.940304 2.589433 103 V 0.951236 2.714672 104 V 1.007949 2.256229 105 V 1.014395 2.336496 106 V 1.022946 2.836253 107 V 1.027242 2.464704 108 V 1.092079 3.076177 109 V 1.099197 2.654753 110 V 1.114134 2.823165 111 V 1.149193 2.616069 112 V 1.151880 2.999748 113 V 1.189467 2.470818 114 V 1.204072 2.548170 115 V 1.251293 2.394844 116 V 1.264391 2.522702 117 V 1.367247 2.620200 118 V 1.370467 2.851758 119 V 1.398331 2.557474 120 V 1.427038 2.654911 121 V 1.432164 2.569779 122 V 1.438636 2.644075 123 V 1.475730 2.604523 124 V 1.492042 2.727350 125 V 1.526422 2.731797 126 V 1.585318 2.729147 127 V 1.639994 2.848144 128 V 1.661123 2.867894 129 V 1.720450 2.847277 130 V 1.723403 2.956520 131 V 1.758439 2.889992 132 V 1.770889 3.084044 133 V 1.794174 3.089685 134 V 1.859990 3.080313 135 V 1.877790 3.223055 136 V 1.885361 3.369115 137 V 1.908428 3.243983 138 V 1.935613 3.247706 139 V 1.958256 3.419409 140 V 1.976509 3.549698 141 V 1.978393 3.699476 142 V 1.981012 3.551593 143 V 2.000544 3.502562 144 V 2.019378 3.666056 145 V 2.041651 3.521562 146 V 2.088900 3.490886 147 V 2.120245 3.689770 148 V 2.140821 3.517930 149 V 2.160191 3.640425 150 V 2.230155 3.506025 151 V 2.254869 3.549652 152 V 2.262030 3.557621 153 V 2.279927 3.600247 154 V 2.291923 3.680619 155 V 2.309604 3.817119 156 V 2.318553 3.601950 157 V 2.371150 3.779089 158 V 2.401506 3.844937 159 V 2.434356 3.875115 160 V 2.448078 3.771405 161 V 2.451447 3.854192 162 V 2.484107 3.927522 163 V 2.522243 3.909309 164 V 2.545401 4.007342 165 V 2.598893 4.362542 166 V 2.627407 4.427873 167 V 2.645194 4.262238 168 V 2.675693 4.223202 169 V 2.692963 4.304608 170 V 2.694416 4.369009 171 V 2.736174 4.291662 172 V 2.765896 4.302987 173 V 2.803900 4.577732 174 V 2.866911 4.486037 175 V 2.879964 4.651904 176 V 2.944558 4.768115 177 V 3.105790 4.916529 178 V 3.131185 4.838724 179 V 4.006214 10.862399 180 V 4.105762 10.794516 181 V 4.127685 10.147748 182 V 4.252038 10.394608 183 V 4.268099 10.250321 184 V 4.362079 10.479357 185 V 4.370191 10.258852 186 V 4.448586 10.340632 187 V 4.489358 10.367782 188 V 4.649636 10.705354 189 V 4.874516 11.552574 Total kinetic energy from orbitals= 4.958569112702D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d)|C9H12O2|JX3515|08-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,2.1110424487,0.707358323,-0.7439975147|C,2.1125539369,-0.700387678 9,-0.7468549011|H,2.6385230462,1.2500361336,-1.5260820759|H,2.64133589 87,-1.238750464,-1.5310426146|O,-1.8042885396,-1.1491350505,-0.1490240 357|O,-1.8062598838,1.1466852614,-0.1440752929|C,-0.760075516,0.695954 1884,-0.9457184951|H,-0.5205912179,1.3478670978,-1.7692366473|C,-0.759 0607528,-0.6931847964,-0.9488522994|H,-0.5182104892,-1.3412204005,-1.7 750142856|C,0.8259628593,0.7765993271,1.4189500323|H,1.5525567173,1.13 81709154,2.1598145766|H,-0.1429187912,1.1798157948,1.7334512497|C,0.82 68626414,-0.7815741515,1.4155453714|H,-0.1419363845,-1.1873016112,1.72 70521391|H,1.5528965292,-1.1456101409,2.1557539828|C,1.2067347587,1.36 52605061,0.0757589151|H,1.0988334806,2.4455042155,-0.0108656306|C,1.20 97086307,-1.3637584117,0.0701825166|H,1.1040930008,-2.4438338202,-0.02 12276767|C,-2.3844167993,-0.0030217841,0.4665505234|H,-3.4703635615,-0 .0036058065,0.3043452754|H,-2.1641410127,-0.0051886466,1.5429058871||V ersion=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=6.336e-009|RMSF= 1.505e-005|Dipole=-0.1157827,0.0000172,-0.0967198|Quadrupole=-1.238226 4,-1.3271495,2.565376,0.003869,-1.8721479,-0.0098783|PG=C01 [X(C9H12O2 )]||@ ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 42 minutes 16.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:52:06 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1110424487,0.707358323,-0.7439975147 C,0,2.1125539369,-0.7003876789,-0.7468549011 H,0,2.6385230462,1.2500361336,-1.5260820759 H,0,2.6413358987,-1.238750464,-1.5310426146 O,0,-1.8042885396,-1.1491350505,-0.1490240357 O,0,-1.8062598838,1.1466852614,-0.1440752929 C,0,-0.760075516,0.6959541884,-0.9457184951 H,0,-0.5205912179,1.3478670978,-1.7692366473 C,0,-0.7590607528,-0.6931847964,-0.9488522994 H,0,-0.5182104892,-1.3412204005,-1.7750142856 C,0,0.8259628593,0.7765993271,1.4189500323 H,0,1.5525567173,1.1381709154,2.1598145766 H,0,-0.1429187912,1.1798157948,1.7334512497 C,0,0.8268626414,-0.7815741515,1.4155453714 H,0,-0.1419363845,-1.1873016112,1.7270521391 H,0,1.5528965292,-1.1456101409,2.1557539828 C,0,1.2067347587,1.3652605061,0.0757589151 H,0,1.0988334806,2.4455042155,-0.0108656306 C,0,1.2097086307,-1.3637584117,0.0701825166 H,0,1.1040930008,-2.4438338202,-0.0212276767 C,0,-2.3844167993,-0.0030217841,0.4665505234 H,0,-3.4703635615,-0.0036058065,0.3043452754 H,0,-2.1641410127,-0.0051886466,1.5429058871 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4077 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3866 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(5,9) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(5,21) 1.4244 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3929 calculate D2E/DX2 analytically ! ! R9 R(6,21) 1.4244 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.3891 calculate D2E/DX2 analytically ! ! R12 R(7,17) 2.3151 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R14 R(9,19) 2.3161 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.5582 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.5151 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! R21 R(14,19) 1.5151 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0891 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.0891 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7798 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 118.449 calculate D2E/DX2 analytically ! ! A3 A(3,1,17) 120.2893 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.7796 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 118.4576 calculate D2E/DX2 analytically ! ! A6 A(4,2,19) 120.2832 calculate D2E/DX2 analytically ! ! A7 A(9,5,21) 106.881 calculate D2E/DX2 analytically ! ! A8 A(7,6,21) 106.8808 calculate D2E/DX2 analytically ! ! A9 A(6,7,8) 114.2733 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 108.9915 calculate D2E/DX2 analytically ! ! A11 A(6,7,17) 106.8935 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 127.1038 calculate D2E/DX2 analytically ! ! A13 A(8,7,17) 88.4803 calculate D2E/DX2 analytically ! ! A14 A(9,7,17) 106.8267 calculate D2E/DX2 analytically ! ! A15 A(5,9,7) 108.9958 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 114.2824 calculate D2E/DX2 analytically ! ! A17 A(5,9,19) 106.8853 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 127.1172 calculate D2E/DX2 analytically ! ! A19 A(7,9,19) 106.8076 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 88.4648 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 105.6712 calculate D2E/DX2 analytically ! ! A22 A(12,11,14) 109.2764 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 107.6785 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 111.6655 calculate D2E/DX2 analytically ! ! A25 A(13,11,17) 109.4967 calculate D2E/DX2 analytically ! ! A26 A(14,11,17) 112.7328 calculate D2E/DX2 analytically ! ! A27 A(11,14,15) 111.6669 calculate D2E/DX2 analytically ! ! A28 A(11,14,16) 109.28 calculate D2E/DX2 analytically ! ! A29 A(11,14,19) 112.727 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.6669 calculate D2E/DX2 analytically ! ! A31 A(15,14,19) 109.4894 calculate D2E/DX2 analytically ! ! A32 A(16,14,19) 107.6914 calculate D2E/DX2 analytically ! ! A33 A(1,17,7) 98.9771 calculate D2E/DX2 analytically ! ! A34 A(1,17,11) 120.243 calculate D2E/DX2 analytically ! ! A35 A(1,17,18) 119.2239 calculate D2E/DX2 analytically ! ! A36 A(7,17,11) 93.7455 calculate D2E/DX2 analytically ! ! A37 A(7,17,18) 99.6422 calculate D2E/DX2 analytically ! ! A38 A(11,17,18) 115.5299 calculate D2E/DX2 analytically ! ! A39 A(2,19,9) 98.958 calculate D2E/DX2 analytically ! ! A40 A(2,19,14) 120.2592 calculate D2E/DX2 analytically ! ! A41 A(2,19,20) 119.2185 calculate D2E/DX2 analytically ! ! A42 A(9,19,14) 93.7064 calculate D2E/DX2 analytically ! ! A43 A(9,19,20) 99.6585 calculate D2E/DX2 analytically ! ! A44 A(14,19,20) 115.5379 calculate D2E/DX2 analytically ! ! A45 A(5,21,6) 107.3896 calculate D2E/DX2 analytically ! ! A46 A(5,21,22) 109.7872 calculate D2E/DX2 analytically ! ! A47 A(5,21,23) 109.8849 calculate D2E/DX2 analytically ! ! A48 A(6,21,22) 109.7878 calculate D2E/DX2 analytically ! ! A49 A(6,21,23) 109.8887 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0611 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0102 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,19) -166.158 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,4) 166.1681 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,19) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,17,7) -65.2626 calculate D2E/DX2 analytically ! ! D6 D(2,1,17,11) 34.447 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,18) -171.6828 calculate D2E/DX2 analytically ! ! D8 D(3,1,17,7) 100.8225 calculate D2E/DX2 analytically ! ! D9 D(3,1,17,11) -159.4678 calculate D2E/DX2 analytically ! ! D10 D(3,1,17,18) -5.5976 calculate D2E/DX2 analytically ! ! D11 D(1,2,19,9) 65.2381 calculate D2E/DX2 analytically ! ! D12 D(1,2,19,14) -34.4176 calculate D2E/DX2 analytically ! ! D13 D(1,2,19,20) 171.6638 calculate D2E/DX2 analytically ! ! D14 D(4,2,19,9) -100.8582 calculate D2E/DX2 analytically ! ! D15 D(4,2,19,14) 159.486 calculate D2E/DX2 analytically ! ! D16 D(4,2,19,20) 5.5674 calculate D2E/DX2 analytically ! ! D17 D(21,5,9,7) -5.6579 calculate D2E/DX2 analytically ! ! D18 D(21,5,9,10) -154.4674 calculate D2E/DX2 analytically ! ! D19 D(21,5,9,19) 109.4348 calculate D2E/DX2 analytically ! ! D20 D(9,5,21,6) 9.0742 calculate D2E/DX2 analytically ! ! D21 D(9,5,21,22) 128.394 calculate D2E/DX2 analytically ! ! D22 D(9,5,21,23) -110.422 calculate D2E/DX2 analytically ! ! D23 D(21,6,7,8) 154.4495 calculate D2E/DX2 analytically ! ! D24 D(21,6,7,9) 5.683 calculate D2E/DX2 analytically ! ! D25 D(21,6,7,17) -109.4341 calculate D2E/DX2 analytically ! ! D26 D(7,6,21,5) -9.0836 calculate D2E/DX2 analytically ! ! D27 D(7,6,21,22) -128.403 calculate D2E/DX2 analytically ! ! D28 D(7,6,21,23) 110.4103 calculate D2E/DX2 analytically ! ! D29 D(6,7,9,5) -0.0157 calculate D2E/DX2 analytically ! ! D30 D(6,7,9,10) 143.6847 calculate D2E/DX2 analytically ! ! D31 D(6,7,9,19) -115.1586 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,5) -143.6684 calculate D2E/DX2 analytically ! ! D33 D(8,7,9,10) 0.032 calculate D2E/DX2 analytically ! ! D34 D(8,7,9,19) 101.1887 calculate D2E/DX2 analytically ! ! D35 D(17,7,9,5) 115.1445 calculate D2E/DX2 analytically ! ! D36 D(17,7,9,10) -101.155 calculate D2E/DX2 analytically ! ! D37 D(17,7,9,19) 0.0016 calculate D2E/DX2 analytically ! ! D38 D(6,7,17,1) 173.0893 calculate D2E/DX2 analytically ! ! D39 D(6,7,17,11) 51.6667 calculate D2E/DX2 analytically ! ! D40 D(6,7,17,18) -65.0267 calculate D2E/DX2 analytically ! ! D41 D(8,7,17,1) -71.9673 calculate D2E/DX2 analytically ! ! D42 D(8,7,17,11) 166.6101 calculate D2E/DX2 analytically ! ! D43 D(8,7,17,18) 49.9167 calculate D2E/DX2 analytically ! ! D44 D(9,7,17,1) 56.5274 calculate D2E/DX2 analytically ! ! D45 D(9,7,17,11) -64.8952 calculate D2E/DX2 analytically ! ! D46 D(9,7,17,18) 178.4114 calculate D2E/DX2 analytically ! ! D47 D(5,9,19,2) -173.0746 calculate D2E/DX2 analytically ! ! D48 D(5,9,19,14) -51.6473 calculate D2E/DX2 analytically ! ! D49 D(5,9,19,20) 65.0482 calculate D2E/DX2 analytically ! ! D50 D(7,9,19,2) -56.5211 calculate D2E/DX2 analytically ! ! D51 D(7,9,19,14) 64.9062 calculate D2E/DX2 analytically ! ! D52 D(7,9,19,20) -178.3983 calculate D2E/DX2 analytically ! ! D53 D(10,9,19,2) 71.9783 calculate D2E/DX2 analytically ! ! D54 D(10,9,19,14) -166.5944 calculate D2E/DX2 analytically ! ! D55 D(10,9,19,20) -49.8989 calculate D2E/DX2 analytically ! ! D56 D(12,11,14,15) 116.6137 calculate D2E/DX2 analytically ! ! D57 D(12,11,14,16) 0.0746 calculate D2E/DX2 analytically ! ! D58 D(12,11,14,19) -119.6327 calculate D2E/DX2 analytically ! ! D59 D(13,11,14,15) 0.0724 calculate D2E/DX2 analytically ! ! D60 D(13,11,14,16) -116.4668 calculate D2E/DX2 analytically ! ! D61 D(13,11,14,19) 123.826 calculate D2E/DX2 analytically ! ! D62 D(17,11,14,15) -123.6942 calculate D2E/DX2 analytically ! ! D63 D(17,11,14,16) 119.7667 calculate D2E/DX2 analytically ! ! D64 D(17,11,14,19) 0.0595 calculate D2E/DX2 analytically ! ! D65 D(12,11,17,1) 87.9479 calculate D2E/DX2 analytically ! ! D66 D(12,11,17,7) -169.3915 calculate D2E/DX2 analytically ! ! D67 D(12,11,17,18) -66.842 calculate D2E/DX2 analytically ! ! D68 D(13,11,17,1) -157.6212 calculate D2E/DX2 analytically ! ! D69 D(13,11,17,7) -54.9605 calculate D2E/DX2 analytically ! ! D70 D(13,11,17,18) 47.589 calculate D2E/DX2 analytically ! ! D71 D(14,11,17,1) -32.6635 calculate D2E/DX2 analytically ! ! D72 D(14,11,17,7) 69.9972 calculate D2E/DX2 analytically ! ! D73 D(14,11,17,18) 172.5467 calculate D2E/DX2 analytically ! ! D74 D(11,14,19,2) 32.5665 calculate D2E/DX2 analytically ! ! D75 D(11,14,19,9) -70.051 calculate D2E/DX2 analytically ! ! D76 D(11,14,19,20) -172.6004 calculate D2E/DX2 analytically ! ! D77 D(15,14,19,2) 157.5164 calculate D2E/DX2 analytically ! ! D78 D(15,14,19,9) 54.8989 calculate D2E/DX2 analytically ! ! D79 D(15,14,19,20) -47.6505 calculate D2E/DX2 analytically ! ! D80 D(16,14,19,2) -88.0546 calculate D2E/DX2 analytically ! ! D81 D(16,14,19,9) 169.3279 calculate D2E/DX2 analytically ! ! D82 D(16,14,19,20) 66.7785 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111042 0.707358 -0.743998 2 6 0 2.112554 -0.700388 -0.746855 3 1 0 2.638523 1.250036 -1.526082 4 1 0 2.641336 -1.238750 -1.531043 5 8 0 -1.804289 -1.149135 -0.149024 6 8 0 -1.806260 1.146685 -0.144075 7 6 0 -0.760076 0.695954 -0.945718 8 1 0 -0.520591 1.347867 -1.769237 9 6 0 -0.759061 -0.693185 -0.948852 10 1 0 -0.518210 -1.341220 -1.775014 11 6 0 0.825963 0.776599 1.418950 12 1 0 1.552557 1.138171 2.159815 13 1 0 -0.142919 1.179816 1.733451 14 6 0 0.826863 -0.781574 1.415545 15 1 0 -0.141936 -1.187302 1.727052 16 1 0 1.552897 -1.145610 2.155754 17 6 0 1.206735 1.365261 0.075759 18 1 0 1.098833 2.445504 -0.010866 19 6 0 1.209709 -1.363758 0.070183 20 1 0 1.104093 -2.443834 -0.021228 21 6 0 -2.384417 -0.003022 0.466551 22 1 0 -3.470364 -0.003606 0.304345 23 1 0 -2.164141 -0.005189 1.542906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407750 0.000000 3 H 1.088297 2.165177 0.000000 4 H 2.165177 1.088299 2.488793 0.000000 5 O 4.373829 3.987534 5.233630 4.656349 0.000000 6 O 3.987251 4.374028 4.655826 5.234032 2.295826 7 C 2.878218 3.200206 3.492034 3.956676 2.264831 8 H 2.896008 3.489135 3.169968 4.092079 3.241603 9 C 3.200153 2.878719 3.956372 3.492747 1.392881 10 H 3.488931 2.896325 4.091643 3.170608 2.082003 11 C 2.516856 2.920191 3.490377 4.007452 3.617350 12 H 2.988249 3.484627 3.844174 4.523010 4.672356 13 H 3.382501 3.843727 4.285546 4.925288 3.424598 14 C 2.920559 2.517055 4.007833 3.490516 3.083170 15 H 3.843402 3.382311 4.924881 4.285374 2.506897 16 H 3.486198 2.989411 4.524779 3.845237 4.072187 17 C 1.386582 2.400855 2.151555 3.379462 3.929246 18 H 2.140841 3.386140 2.468941 4.273638 4.622622 19 C 2.401003 1.386629 3.379570 2.151536 3.029570 20 H 3.386201 2.140825 4.273609 2.468782 3.186104 21 C 4.709482 4.709715 5.547131 5.547575 1.424450 22 H 5.723337 5.723591 6.499275 6.499777 2.072097 23 H 4.900494 4.900656 5.836082 5.836390 2.073821 6 7 8 9 10 6 O 0.000000 7 C 1.392944 0.000000 8 H 2.081962 1.077277 0.000000 9 C 2.264821 1.389143 2.212643 0.000000 10 H 3.241714 2.212761 2.689095 1.077266 0.000000 11 C 3.083603 2.848452 3.507718 3.206096 4.061203 12 H 4.073037 3.897199 4.447399 4.285003 5.091005 13 H 2.508567 2.791586 3.526996 3.329041 4.336565 14 C 3.617172 3.205781 4.061156 2.848393 3.507434 15 H 3.423242 3.327529 4.335262 2.790243 3.525584 16 H 4.672019 4.284896 5.091398 3.897232 4.447324 17 C 3.028901 2.315109 2.527443 3.025124 3.704840 18 H 3.185003 2.718532 2.630440 3.766027 4.479546 19 C 3.929924 3.025644 3.705444 2.316064 2.528036 20 H 4.623535 3.766706 4.480193 2.719669 2.631234 21 C 1.424414 2.263085 3.208970 2.263067 3.209068 22 H 2.072074 3.065568 3.850633 3.065483 3.850735 23 H 2.073837 2.942151 3.937297 2.942184 3.937342 11 12 13 14 15 11 C 0.000000 12 H 1.098887 0.000000 13 H 1.095548 1.748759 0.000000 14 C 1.558177 2.183115 2.211016 0.000000 15 H 2.211032 2.909710 2.367126 1.095547 0.000000 16 H 2.183163 2.283785 2.908906 1.098889 1.748709 17 C 1.515147 2.124724 2.145670 2.558951 3.325847 18 H 2.214515 2.574264 2.487279 3.538736 4.213923 19 C 2.558821 3.277767 3.326535 1.515094 2.145530 20 H 3.538737 4.217680 4.214828 2.214561 2.487558 21 C 3.438228 4.435000 2.833453 3.437885 2.831978 22 H 4.506605 5.475048 3.809819 4.506235 3.808367 23 H 3.093102 3.937218 2.350720 3.092749 2.349598 16 17 18 19 20 16 H 0.000000 17 C 3.278823 0.000000 18 H 4.218592 1.089070 0.000000 19 C 2.124847 2.729026 3.811738 0.000000 20 H 2.574113 3.811711 4.889352 1.089070 0.000000 21 C 4.434112 3.862808 4.284418 3.863476 4.285463 22 H 5.474032 4.878657 5.193752 4.879336 5.194840 23 H 3.936053 3.923449 4.366590 3.923963 4.367477 21 22 23 21 C 0.000000 22 H 1.097994 0.000000 23 H 1.098666 1.800070 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 2.109373 0.704469 -0.726484 2 6 0 2.109757 -0.703280 -0.727012 3 1 0 2.648787 1.245430 -1.501587 4 1 0 2.649606 -1.243363 -1.502428 5 8 0 -1.815852 -1.147883 -0.186317 6 8 0 -1.815990 1.147944 -0.185160 7 6 0 -0.758465 0.695047 -0.970536 8 1 0 -0.506313 1.345406 -1.791498 9 6 0 -0.758557 -0.694096 -0.971379 10 1 0 -0.506080 -1.343688 -1.792833 11 6 0 0.792573 0.778316 1.417146 12 1 0 1.508455 1.140524 2.168060 13 1 0 -0.180509 1.182832 1.716653 14 6 0 0.792229 -0.779861 1.416308 15 1 0 -0.181398 -1.184293 1.714148 16 1 0 1.506958 -1.143260 2.167747 17 6 0 1.193613 1.364452 0.078758 18 1 0 1.087899 2.444638 -0.011219 19 6 0 1.194403 -1.364574 0.077698 20 1 0 1.089250 -2.444713 -0.013491 21 6 0 -2.404049 -0.000287 0.418750 22 1 0 -3.487484 -0.000264 0.240537 23 1 0 -2.199683 -0.000855 1.498241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100452 1.0127425 0.9486997 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986136417050 1.331253784177 -1.372856017029 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.986136417050 1.331253784177 -1.372856017029 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.986136417050 1.331253784177 -1.372856017029 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986136417050 1.331253784177 -1.372856017029 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.986862848959 -1.329007351098 -1.373854171891 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.986862848959 -1.329007351098 -1.373854171891 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.986862848959 -1.329007351098 -1.373854171891 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.986862848959 -1.329007351098 -1.373854171891 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 5.005482467935 2.353521487843 -2.837588188009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 5.005482467935 2.353521487843 -2.837588188009 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 5.007029978351 -2.349615407615 -2.839176790313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 5.007029978351 -2.349615407615 -2.839176790313 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 -3.431463735218 -2.169183632586 -0.352088725968 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O5 Shell 14 SP 3 bf 36 - 39 -3.431463735218 -2.169183632586 -0.352088725968 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O5 Shell 15 SP 1 bf 40 - 43 -3.431463735218 -2.169183632586 -0.352088725968 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 -3.431463735218 -2.169183632586 -0.352088725968 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 -3.431723700691 2.169299126493 -0.349901466193 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 -3.431723700691 2.169299126493 -0.349901466193 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 -3.431723700691 2.169299126493 -0.349901466193 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 -3.431723700691 2.169299126493 -0.349901466193 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.433290232224 1.313448029785 -1.834048138012 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.433290232224 1.313448029785 -1.834048138012 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.433290232224 1.313448029785 -1.834048138012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.433290232224 1.313448029785 -1.834048138012 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.956792011564 2.542449327008 -3.385439911371 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.956792011564 2.542449327008 -3.385439911371 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.433465463038 -1.311651103760 -1.835640055151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.433465463038 -1.311651103760 -1.835640055151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.433465463038 -1.311651103760 -1.835640055151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.433465463038 -1.311651103760 -1.835640055151 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.956352562444 -2.539202666767 -3.387964302004 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.956352562444 -2.539202666767 -3.387964302004 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.497745339219 1.470804342109 2.678018131452 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 1.497745339219 1.470804342109 2.678018131452 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 1.497745339219 1.470804342109 2.678018131452 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.497745339219 1.470804342109 2.678018131452 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 2.850566245219 2.155278349348 4.097039177522 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 2.850566245219 2.155278349348 4.097039177522 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -0.341113118655 2.235228784852 3.244004354984 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -0.341113118655 2.235228784852 3.244004354984 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 1.497095129278 -1.473723822375 2.676434597188 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 1.497095129278 -1.473723822375 2.676434597188 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 1.497095129278 -1.473723822375 2.676434597188 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 1.497095129278 -1.473723822375 2.676434597188 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -0.342793214511 -2.237988746092 3.239269774828 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -0.342793214511 -2.237988746092 3.239269774828 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 2.847737524803 -2.160448296455 4.096447312621 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 2.847737524803 -2.160448296455 4.096447312621 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 2.255601740827 2.578441231830 0.148831232430 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 2.255601740827 2.578441231830 0.148831232430 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 2.255601740827 2.578441231830 0.148831232430 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 2.255601740827 2.578441231830 0.148831232430 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 2.055831056619 4.619696749984 -0.021201361238 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 2.055831056619 4.619696749984 -0.021201361238 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 55 S 6 bf 154 - 154 2.257093667845 -2.578670357475 0.146827268895 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 56 SP 3 bf 155 - 158 2.257093667845 -2.578670357475 0.146827268895 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 57 SP 1 bf 159 - 162 2.257093667845 -2.578670357475 0.146827268895 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 58 D 1 bf 163 - 168 2.257093667845 -2.578670357475 0.146827268895 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 2.058384932400 -4.619837853257 -0.025495197159 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 2.058384932400 -4.619837853257 -0.025495197159 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542994947125 -0.000543243418 0.791322585534 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.542994947125 -0.000543243418 0.791322585534 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.542994947125 -0.000543243418 0.791322585534 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542994947125 -0.000543243418 0.791322585534 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.590390381540 -0.000498401095 0.454548933854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.590390381540 -0.000498401095 0.454548933854 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.156798434090 -0.001616337649 2.831265133092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.156798434090 -0.001616337649 2.831265133092 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5350223900 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:\Yr3 Comp Lab\E2\E2 exo TS opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668966 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.95D-13 1.11D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17681 -10.29229 -10.23859 -10.23801 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18038 -10.18020 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76592 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61452 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35525 -0.34883 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01020 0.08378 0.11232 0.11914 Alpha virt. eigenvalues -- 0.12247 0.12315 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19271 0.19778 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32663 0.37015 0.43215 Alpha virt. eigenvalues -- 0.47397 0.47796 0.49140 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54654 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72293 0.74096 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88060 0.88444 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00795 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11413 1.14919 Alpha virt. eigenvalues -- 1.15188 1.18947 1.20407 1.25129 1.26439 Alpha virt. eigenvalues -- 1.36725 1.37047 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43864 1.47573 1.49204 1.52642 1.58532 Alpha virt. eigenvalues -- 1.63999 1.66112 1.72045 1.72340 1.75844 Alpha virt. eigenvalues -- 1.77089 1.79417 1.85999 1.87779 1.88536 Alpha virt. eigenvalues -- 1.90843 1.93561 1.95826 1.97651 1.97839 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01938 2.04165 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16019 2.23015 2.25487 Alpha virt. eigenvalues -- 2.26203 2.27993 2.29192 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37115 2.40151 2.43436 2.44808 2.45145 Alpha virt. eigenvalues -- 2.48411 2.52224 2.54540 2.59889 2.62741 Alpha virt. eigenvalues -- 2.64519 2.67569 2.69296 2.69442 2.73617 Alpha virt. eigenvalues -- 2.76590 2.80390 2.86691 2.87996 2.94456 Alpha virt. eigenvalues -- 3.10579 3.13119 4.00621 4.10576 4.12768 Alpha virt. eigenvalues -- 4.25204 4.26810 4.36208 4.37019 4.44859 Alpha virt. eigenvalues -- 4.48936 4.64964 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17681 -10.29229 -10.23859 -10.23801 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00003 0.00011 -0.00007 -0.00010 0.00006 3 2PX 0.00000 -0.00001 0.00002 0.00007 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00048 -0.00107 0.00019 0.00040 0.00110 7 3PX -0.00020 0.00042 -0.00024 0.00002 -0.00054 8 3PY -0.00026 0.00008 -0.00025 0.00018 -0.00035 9 3PZ 0.00017 -0.00023 0.00019 -0.00007 0.00056 10 4XX 0.00000 0.00001 -0.00001 -0.00006 0.00003 11 4YY 0.00000 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ 0.00000 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00000 0.00001 -0.00002 0.00001 14 4XZ 0.00000 0.00002 -0.00002 0.00000 0.00001 15 4YZ 0.00000 -0.00001 0.00000 0.00006 -0.00006 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00008 -0.00004 17 2S 0.00011 -0.00002 -0.00007 -0.00010 -0.00006 18 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 19 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 20 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 21 3S -0.00113 0.00032 0.00019 0.00041 -0.00110 22 3PX 0.00044 -0.00014 -0.00024 0.00002 0.00054 23 3PY -0.00011 0.00024 0.00025 -0.00017 -0.00035 24 3PZ -0.00025 0.00013 0.00019 -0.00007 -0.00057 25 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 26 4YY 0.00002 0.00000 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00004 0.00000 -0.00003 -0.00007 -0.00004 28 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 29 4XZ 0.00002 0.00000 -0.00002 0.00000 -0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 31 3 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 32 2S 0.00008 -0.00006 0.00012 -0.00020 0.00028 33 4 H 1S 0.00001 0.00001 0.00003 0.00001 -0.00002 34 2S -0.00007 0.00007 0.00012 -0.00020 -0.00028 35 5 O 1S 0.99002 0.07299 -0.00007 -0.00003 -0.00014 36 2S 0.02566 0.00196 0.00001 0.00009 -0.00035 37 2PX 0.00026 0.00002 0.00009 -0.00008 -0.00006 38 2PY 0.00088 0.00004 0.00000 0.00004 -0.00003 39 2PZ -0.00010 0.00001 -0.00006 0.00006 0.00002 40 3S 0.01318 0.00078 0.00114 0.00000 0.00351 41 3PX 0.00036 -0.00008 -0.00053 0.00028 0.00045 42 3PY 0.00037 0.00012 -0.00039 -0.00072 0.00031 43 3PZ -0.00015 -0.00001 0.00039 -0.00014 0.00008 44 4XX -0.00820 -0.00058 -0.00010 -0.00015 -0.00038 45 4YY -0.00828 -0.00065 -0.00050 -0.00004 -0.00038 46 4ZZ -0.00821 -0.00059 -0.00002 -0.00008 -0.00034 47 4XY 0.00001 -0.00001 0.00016 -0.00009 -0.00017 48 4XZ 0.00004 0.00002 0.00020 0.00032 0.00037 49 4YZ -0.00002 0.00000 -0.00020 0.00004 0.00013 50 6 O 1S -0.07297 0.99002 -0.00007 -0.00003 0.00014 51 2S -0.00183 0.02567 0.00001 0.00009 0.00035 52 2PX -0.00002 0.00026 0.00009 -0.00008 0.00006 53 2PY 0.00009 -0.00088 0.00000 -0.00004 -0.00003 54 2PZ 0.00003 -0.00009 -0.00006 0.00006 -0.00002 55 3S -0.00116 0.01315 0.00114 0.00001 -0.00351 56 3PX -0.00013 0.00035 -0.00053 0.00028 -0.00045 57 3PY -0.00007 -0.00039 0.00039 0.00072 0.00031 58 3PZ 0.00001 -0.00015 0.00039 -0.00014 -0.00008 59 4XX 0.00063 -0.00820 -0.00010 -0.00015 0.00038 60 4YY 0.00057 -0.00828 -0.00050 -0.00004 0.00038 61 4ZZ 0.00062 -0.00820 -0.00002 -0.00008 0.00034 62 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 63 4XZ 0.00002 0.00004 0.00020 0.00032 -0.00037 64 4YZ 0.00000 0.00002 0.00020 -0.00004 0.00013 65 7 C 1S -0.00001 0.00001 -0.00012 0.70317 -0.70123 66 2S 0.00004 0.00031 -0.00038 0.03466 -0.03555 67 2PX 0.00006 -0.00026 -0.00006 -0.00041 0.00036 68 2PY 0.00001 0.00015 0.00014 0.00024 0.00010 69 2PZ -0.00005 0.00020 0.00002 0.00060 -0.00067 70 3S 0.00044 -0.00222 0.00089 -0.00719 0.01898 71 3PX -0.00047 0.00100 -0.00066 -0.00005 -0.00024 72 3PY -0.00001 -0.00064 -0.00057 -0.00047 -0.00480 73 3PZ 0.00049 -0.00083 0.00080 -0.00081 0.00264 74 4XX -0.00004 0.00012 0.00007 -0.00640 0.00610 75 4YY -0.00012 0.00009 -0.00003 -0.00646 0.00588 76 4ZZ -0.00004 0.00005 -0.00003 -0.00636 0.00603 77 4XY -0.00002 -0.00008 0.00004 -0.00009 -0.00002 78 4XZ 0.00002 -0.00007 -0.00018 -0.00019 0.00019 79 4YZ 0.00002 0.00007 0.00000 -0.00007 0.00001 80 8 H 1S 0.00004 0.00011 0.00006 -0.00026 0.00012 81 2S 0.00011 0.00004 0.00039 0.00140 -0.00070 82 9 C 1S 0.00001 -0.00001 -0.00012 0.70089 0.70351 83 2S 0.00030 0.00008 -0.00038 0.03454 0.03566 84 2PX -0.00026 0.00002 -0.00006 -0.00041 -0.00036 85 2PY -0.00015 -0.00003 -0.00014 -0.00024 0.00010 86 2PZ 0.00021 -0.00002 0.00002 0.00060 0.00067 87 3S -0.00226 0.00011 0.00089 -0.00713 -0.01900 88 3PX 0.00106 -0.00032 -0.00066 -0.00005 0.00024 89 3PY 0.00064 0.00010 0.00057 0.00048 -0.00480 90 3PZ -0.00090 0.00036 0.00080 -0.00080 -0.00265 91 4XX 0.00012 -0.00003 0.00007 -0.00638 -0.00612 92 4YY 0.00011 -0.00010 -0.00003 -0.00644 -0.00591 93 4ZZ 0.00006 -0.00003 -0.00003 -0.00634 -0.00605 94 4XY 0.00007 0.00003 -0.00004 0.00009 -0.00002 95 4XZ -0.00007 0.00001 -0.00018 -0.00019 -0.00019 96 4YZ -0.00007 -0.00003 0.00000 0.00007 0.00001 97 10 H 1S 0.00010 0.00006 0.00006 -0.00026 -0.00012 98 2S 0.00003 0.00012 0.00039 0.00139 0.00070 99 11 C 1S -0.00001 0.00000 -0.00002 -0.00010 0.00014 100 2S -0.00005 -0.00002 -0.00005 -0.00012 0.00029 101 2PX 0.00002 -0.00002 0.00006 0.00013 -0.00015 102 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 103 2PZ 0.00000 -0.00003 0.00000 0.00020 -0.00027 104 3S 0.00050 0.00001 0.00051 -0.00023 -0.00029 105 3PX -0.00004 -0.00011 -0.00002 -0.00054 0.00141 106 3PY -0.00009 0.00018 0.00001 -0.00019 0.00084 107 3PZ -0.00029 0.00036 -0.00041 -0.00026 0.00056 108 4XX -0.00002 0.00002 -0.00003 -0.00006 0.00011 109 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 110 4ZZ -0.00001 -0.00002 0.00002 -0.00011 0.00016 111 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 112 4XZ -0.00001 0.00003 -0.00003 -0.00001 0.00003 113 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 114 12 H 1S 0.00000 -0.00003 0.00001 0.00005 -0.00013 115 2S 0.00007 -0.00010 0.00012 0.00049 -0.00082 116 13 H 1S -0.00004 0.00009 -0.00007 -0.00004 0.00018 117 2S 0.00002 -0.00044 0.00010 -0.00027 0.00023 118 14 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 119 2S -0.00001 -0.00006 -0.00005 -0.00012 -0.00029 120 2PX -0.00002 0.00002 0.00006 0.00013 0.00015 121 2PY 0.00000 -0.00001 -0.00004 -0.00004 0.00001 122 2PZ -0.00003 0.00000 0.00000 0.00020 0.00028 123 3S -0.00006 0.00049 0.00051 -0.00023 0.00028 124 3PX -0.00011 -0.00006 -0.00001 -0.00054 -0.00141 125 3PY -0.00019 0.00006 -0.00001 0.00019 0.00084 126 3PZ 0.00040 -0.00023 -0.00041 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0.00000 0.00003 0.00004 -0.00005 0.00013 147 4YY 0.00000 -0.00002 0.00004 -0.00020 0.00028 148 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 149 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 150 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 151 4YZ 0.00001 0.00000 0.00002 0.00003 -0.00005 152 18 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 153 2S -0.00006 0.00008 -0.00025 -0.00007 -0.00001 154 19 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 155 2S -0.00015 0.00002 0.00012 -0.00041 -0.00085 156 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 157 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 158 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 159 3S 0.00110 -0.00033 -0.00079 0.00147 0.00369 160 3PX 0.00007 0.00010 0.00019 -0.00090 -0.00076 161 3PY 0.00045 -0.00019 -0.00067 0.00036 0.00137 162 3PZ -0.00014 -0.00019 -0.00037 0.00000 -0.00002 163 4XX 0.00003 0.00000 0.00004 -0.00005 -0.00013 164 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 165 4ZZ -0.00001 0.00001 0.00003 -0.00013 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-0.00217 129 4ZZ -0.00061 130 4XY 0.00717 131 4XZ 0.00968 132 4YZ 0.00762 133 15 H 1S 0.53199 134 2S 0.32145 135 16 H 1S 0.52953 136 2S 0.32410 137 17 C 1S 1.99262 138 2S 0.70383 139 2PX 0.61237 140 2PY 0.72533 141 2PZ 0.68246 142 3S 0.59624 143 3PX 0.32766 144 3PY 0.24313 145 3PZ 0.25791 146 4XX -0.01515 147 4YY 0.01156 148 4ZZ -0.00535 149 4XY 0.00395 150 4XZ 0.00662 151 4YZ 0.00631 152 18 H 1S 0.53359 153 2S 0.34360 154 19 C 1S 1.99262 155 2S 0.70384 156 2PX 0.61233 157 2PY 0.72537 158 2PZ 0.68245 159 3S 0.59615 160 3PX 0.32771 161 3PY 0.24309 162 3PZ 0.25795 163 4XX -0.01515 164 4YY 0.01157 165 4ZZ -0.00535 166 4XY 0.00395 167 4XZ 0.00661 168 4YZ 0.00631 169 20 H 1S 0.53358 170 2S 0.34362 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73004 174 2PY 0.53059 175 2PZ 0.72490 176 3S 0.45533 177 3PX 0.24767 178 3PY 0.09850 179 3PZ 0.23698 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54161 189 2S 0.31785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906378 0.509930 0.367139 -0.051756 0.000474 0.000581 2 C 0.509930 4.906109 -0.051747 0.367125 0.000579 0.000474 3 H 0.367139 -0.051747 0.624213 -0.007408 0.000001 -0.000014 4 H -0.051756 0.367125 -0.007408 0.624219 -0.000014 0.000001 5 O 0.000474 0.000579 0.000001 -0.000014 8.190549 -0.042491 6 O 0.000581 0.000474 -0.000014 0.000001 -0.042491 8.190608 7 C -0.016944 -0.022820 0.000630 -0.000074 -0.039177 0.230640 8 H -0.004218 0.002105 0.000299 0.000020 0.002501 -0.036734 9 C -0.022854 -0.016851 -0.000075 0.000631 0.230662 -0.039176 10 H 0.002108 -0.004214 0.000020 0.000297 -0.036729 0.002501 11 C -0.023512 -0.031228 0.005698 -0.000156 0.000322 -0.004475 12 H -0.005875 0.001692 -0.000050 -0.000001 -0.000028 0.000029 13 H 0.003496 0.001072 -0.000199 0.000017 0.000123 0.013045 14 C -0.031233 -0.023523 -0.000155 0.005698 -0.004509 0.000319 15 H 0.001075 0.003490 0.000017 -0.000199 0.013100 0.000124 16 H 0.001684 -0.005854 -0.000001 -0.000050 0.000029 -0.000028 17 C 0.553342 -0.043942 -0.052132 0.006078 -0.000389 -0.010802 18 H -0.042420 0.007380 -0.007994 -0.000145 -0.000011 0.000524 19 C -0.043950 0.553488 0.006076 -0.052121 -0.010789 -0.000388 20 H 0.007378 -0.042414 -0.000145 -0.007995 0.000523 -0.000011 21 C -0.000127 -0.000126 0.000000 0.000000 0.255634 0.255679 22 H 0.000006 0.000006 0.000000 0.000000 -0.035461 -0.035471 23 H -0.000062 -0.000061 0.000000 0.000000 -0.050955 -0.050948 7 8 9 10 11 12 1 C -0.016944 -0.004218 -0.022854 0.002108 -0.023512 -0.005875 2 C -0.022820 0.002105 -0.016851 -0.004214 -0.031228 0.001692 3 H 0.000630 0.000299 -0.000075 0.000020 0.005698 -0.000050 4 H -0.000074 0.000020 0.000631 0.000297 -0.000156 -0.000001 5 O -0.039177 0.002501 0.230662 -0.036729 0.000322 -0.000028 6 O 0.230640 -0.036734 -0.039176 0.002501 -0.004475 0.000029 7 C 4.923712 0.381039 0.490234 -0.042185 -0.004144 0.002065 8 H 0.381039 0.540730 -0.042181 -0.000193 0.000464 -0.000059 9 C 0.490234 -0.042181 4.923672 0.381034 -0.014429 0.000341 10 H -0.042185 -0.000193 0.381034 0.540668 0.000286 0.000003 11 C -0.004144 0.000464 -0.014429 0.000286 5.060549 0.375821 12 H 0.002065 -0.000059 0.000341 0.000003 0.375821 0.602086 13 H -0.010476 0.000521 0.000554 -0.000050 0.352771 -0.042560 14 C -0.014411 0.000285 -0.004097 0.000459 0.333672 -0.034061 15 H 0.000553 -0.000050 -0.010529 0.000523 -0.027673 0.004408 16 H 0.000342 0.000003 0.002064 -0.000059 -0.034063 -0.012447 17 C 0.109700 -0.018653 -0.006326 0.001041 0.374464 -0.039445 18 H -0.008914 -0.000383 0.001102 -0.000034 -0.051197 -0.000653 19 C -0.006326 0.001042 0.109610 -0.018605 -0.033036 0.002379 20 H 0.001098 -0.000033 -0.008892 -0.000378 0.005215 -0.000112 21 C -0.058178 0.005648 -0.058169 0.005650 -0.000447 -0.000014 22 H 0.003983 0.000081 0.003981 0.000081 0.000066 -0.000002 23 H 0.004885 -0.000394 0.004891 -0.000394 0.000517 0.000088 13 14 15 16 17 18 1 C 0.003496 -0.031233 0.001075 0.001684 0.553342 -0.042420 2 C 0.001072 -0.023523 0.003490 -0.005854 -0.043942 0.007380 3 H -0.000199 -0.000155 0.000017 -0.000001 -0.052132 -0.007994 4 H 0.000017 0.005698 -0.000199 -0.000050 0.006078 -0.000145 5 O 0.000123 -0.004509 0.013100 0.000029 -0.000389 -0.000011 6 O 0.013045 0.000319 0.000124 -0.000028 -0.010802 0.000524 7 C -0.010476 -0.014411 0.000553 0.000342 0.109700 -0.008914 8 H 0.000521 0.000285 -0.000050 0.000003 -0.018653 -0.000383 9 C 0.000554 -0.004097 -0.010529 0.002064 -0.006326 0.001102 10 H -0.000050 0.000459 0.000523 -0.000059 0.001041 -0.000034 11 C 0.352771 0.333672 -0.027673 -0.034063 0.374464 -0.051197 12 H -0.042560 -0.034061 0.004408 -0.012447 -0.039445 -0.000653 13 H 0.605920 -0.027676 -0.012412 0.004402 -0.033801 -0.000671 14 C -0.027676 5.060619 0.352723 0.375820 -0.033012 0.005215 15 H -0.012412 0.352723 0.605968 -0.042577 0.001384 -0.000156 16 H 0.004402 0.375820 -0.042577 0.602095 0.002388 -0.000112 17 C -0.033801 -0.033012 0.001384 0.002388 4.999367 0.361916 18 H -0.000671 0.005215 -0.000156 -0.000112 0.361916 0.613632 19 C 0.001394 0.374491 -0.033827 -0.039422 -0.022714 0.000137 20 H -0.000156 -0.051200 -0.000662 -0.000659 0.000137 -0.000004 21 C -0.000288 -0.000451 -0.000294 -0.000014 0.000260 -0.000038 22 H 0.000258 0.000065 0.000260 -0.000002 -0.000074 0.000000 23 H -0.001796 0.000525 -0.001809 0.000088 0.000715 0.000009 19 20 21 22 23 1 C -0.043950 0.007378 -0.000127 0.000006 -0.000062 2 C 0.553488 -0.042414 -0.000126 0.000006 -0.000061 3 H 0.006076 -0.000145 0.000000 0.000000 0.000000 4 H -0.052121 -0.007995 0.000000 0.000000 0.000000 5 O -0.010789 0.000523 0.255634 -0.035461 -0.050955 6 O -0.000388 -0.000011 0.255679 -0.035471 -0.050948 7 C -0.006326 0.001098 -0.058178 0.003983 0.004885 8 H 0.001042 -0.000033 0.005648 0.000081 -0.000394 9 C 0.109610 -0.008892 -0.058169 0.003981 0.004891 10 H -0.018605 -0.000378 0.005650 0.000081 -0.000394 11 C -0.033036 0.005215 -0.000447 0.000066 0.000517 12 H 0.002379 -0.000112 -0.000014 -0.000002 0.000088 13 H 0.001394 -0.000156 -0.000288 0.000258 -0.001796 14 C 0.374491 -0.051200 -0.000451 0.000065 0.000525 15 H -0.033827 -0.000662 -0.000294 0.000260 -0.001809 16 H -0.039422 -0.000659 -0.000014 -0.000002 0.000088 17 C -0.022714 0.000137 0.000260 -0.000074 0.000715 18 H 0.000137 -0.000004 -0.000038 0.000000 0.000009 19 C 4.999196 0.361912 0.000261 -0.000074 0.000714 20 H 0.361912 0.613629 -0.000038 0.000000 0.000009 21 C 0.000261 -0.000038 4.669066 0.366230 0.360615 22 H -0.000074 0.000000 0.366230 0.618278 -0.072751 23 H 0.000714 0.000009 0.360615 -0.072751 0.665566 Mulliken charges: 1 1 C -0.110642 2 C -0.110669 3 H 0.115826 4 H 0.115830 5 O -0.473943 6 O -0.473985 7 C 0.074769 8 H 0.168160 9 C 0.074801 10 H 0.168169 11 C -0.285484 12 H 0.146393 13 H 0.146512 14 C -0.285562 15 H 0.146561 16 H 0.146373 17 C -0.149502 18 H 0.122816 19 C -0.149447 20 H 0.122798 21 C 0.199141 22 H 0.150539 23 H 0.140546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005184 2 C 0.005162 5 O -0.473943 6 O -0.473985 7 C 0.242928 9 C 0.242971 11 C 0.007421 14 C 0.007372 17 C -0.026686 19 C -0.026649 21 C 0.490225 APT charges: 1 1 C -0.099422 2 C -0.098955 3 H 0.001922 4 H 0.001902 5 O -0.678611 6 O -0.678375 7 C 0.345647 8 H 0.008151 9 C 0.345811 10 H 0.008186 11 C 0.068980 12 H -0.041899 13 H -0.021325 14 C 0.068919 15 H -0.021282 16 H -0.041892 17 C 0.123648 18 H -0.027078 19 C 0.123379 20 H -0.027098 21 C 0.788413 22 H -0.078320 23 H -0.070699 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097500 2 C -0.097053 5 O -0.678611 6 O -0.678375 7 C 0.353798 9 C 0.353996 11 C 0.005756 14 C 0.005744 17 C 0.096570 19 C 0.096281 21 C 0.639394 Electronic spatial extent (au): = 1462.8682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2906 Y= -0.0001 Z= -0.2502 Tot= 0.3835 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0626 YY= -66.2576 ZZ= -61.0974 XY= 0.0010 XZ= -2.5925 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5900 YY= -1.7851 ZZ= 3.3751 XY= 0.0010 XZ= -2.5925 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3301 YYY= 0.0060 ZZZ= -4.5904 XYY= 4.5860 XXY= -0.0072 XXZ= 2.3256 XZZ= -4.2919 YZZ= -0.0026 YYZ= -4.6295 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3255 YYYY= -454.0131 ZZZZ= -400.8262 XXXY= 0.0126 XXXZ= -25.2445 YYYX= -0.0057 YYYZ= -0.0042 ZZZX= 1.4226 ZZZY= 0.0099 XXYY= -270.3027 XXZZ= -230.4578 YYZZ= -137.0185 XXYZ= -0.0100 YYXZ= -2.4763 ZZXY= -0.0034 N-N= 6.505350223900D+02 E-N=-2.466038704797D+03 KE= 4.958569104947D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176842 29.026245 2 O -19.176815 29.026259 3 O -10.292291 15.888379 4 O -10.238590 15.880965 5 O -10.238008 15.892083 6 O -10.186437 15.889958 7 O -10.186415 15.884556 8 O -10.180375 15.882766 9 O -10.180199 15.889176 10 O -10.169365 15.876092 11 O -10.168862 15.885784 12 O -1.107166 2.296489 13 O -1.013185 2.785734 14 O -0.829089 1.400527 15 O -0.765916 1.721711 16 O -0.733699 1.473762 17 O -0.728679 1.513928 18 O -0.643765 1.895257 19 O -0.614522 1.756414 20 O -0.603990 1.457301 21 O -0.584679 1.408518 22 O -0.532374 1.336048 23 O -0.511538 1.178822 24 O -0.494180 0.996055 25 O -0.470198 1.352472 26 O -0.446702 1.573948 27 O -0.443557 1.142775 28 O -0.441040 1.573991 29 O -0.405581 1.357448 30 O -0.397904 1.212957 31 O -0.389641 1.719146 32 O -0.384152 1.292292 33 O -0.373285 1.575284 34 O -0.355250 2.366249 35 O -0.348826 1.413650 36 O -0.328580 1.797104 37 O -0.319430 1.470172 38 O -0.317082 1.391321 39 O -0.286256 1.368492 40 O -0.198004 1.279549 41 O -0.185603 1.798773 42 V -0.006990 1.479526 43 V 0.010196 1.673678 44 V 0.083782 0.940061 45 V 0.112323 0.984529 46 V 0.119136 1.770281 47 V 0.122468 1.842525 48 V 0.123152 1.000200 49 V 0.135167 1.073495 50 V 0.144240 1.535483 51 V 0.145257 1.041213 52 V 0.163944 1.653315 53 V 0.171440 1.388302 54 V 0.177645 1.367852 55 V 0.192710 1.270938 56 V 0.197776 2.353474 57 V 0.203000 1.219643 58 V 0.228887 1.314335 59 V 0.236112 1.143564 60 V 0.242717 1.412597 61 V 0.249113 1.439846 62 V 0.304391 1.683490 63 V 0.313621 1.479595 64 V 0.326633 1.752565 65 V 0.370149 2.525229 66 V 0.432154 1.929558 67 V 0.473972 1.814227 68 V 0.477962 1.842632 69 V 0.491404 1.616023 70 V 0.508301 2.036359 71 V 0.523161 2.095533 72 V 0.546541 2.522470 73 V 0.547867 1.755747 74 V 0.548666 2.108259 75 V 0.568907 2.371566 76 V 0.579339 2.171827 77 V 0.607437 2.323687 78 V 0.613353 1.950956 79 V 0.618220 1.942469 80 V 0.636319 2.359191 81 V 0.663096 2.521610 82 V 0.678636 2.532023 83 V 0.712838 2.399544 84 V 0.722928 2.418507 85 V 0.740960 2.512692 86 V 0.751903 2.579568 87 V 0.775357 2.174697 88 V 0.795749 2.393598 89 V 0.798772 2.614817 90 V 0.810713 2.532953 91 V 0.828472 2.500815 92 V 0.842095 2.285842 93 V 0.854434 2.766181 94 V 0.864510 2.706333 95 V 0.880602 2.596954 96 V 0.884440 2.490188 97 V 0.885197 2.710224 98 V 0.887091 2.868206 99 V 0.898055 2.577277 100 V 0.913858 2.700568 101 V 0.937169 2.656316 102 V 0.940304 2.589433 103 V 0.951236 2.714672 104 V 1.007949 2.256229 105 V 1.014395 2.336496 106 V 1.022946 2.836253 107 V 1.027242 2.464703 108 V 1.092079 3.076177 109 V 1.099197 2.654753 110 V 1.114134 2.823165 111 V 1.149193 2.616069 112 V 1.151880 2.999748 113 V 1.189467 2.470818 114 V 1.204072 2.548170 115 V 1.251293 2.394844 116 V 1.264391 2.522702 117 V 1.367247 2.620200 118 V 1.370467 2.851758 119 V 1.398331 2.557474 120 V 1.427038 2.654911 121 V 1.432164 2.569779 122 V 1.438636 2.644075 123 V 1.475730 2.604523 124 V 1.492042 2.727350 125 V 1.526422 2.731797 126 V 1.585318 2.729147 127 V 1.639994 2.848144 128 V 1.661123 2.867894 129 V 1.720450 2.847277 130 V 1.723403 2.956520 131 V 1.758439 2.889992 132 V 1.770889 3.084044 133 V 1.794174 3.089685 134 V 1.859990 3.080313 135 V 1.877790 3.223055 136 V 1.885361 3.369115 137 V 1.908428 3.243983 138 V 1.935613 3.247706 139 V 1.958256 3.419409 140 V 1.976509 3.549698 141 V 1.978393 3.699478 142 V 1.981012 3.551591 143 V 2.000544 3.502562 144 V 2.019378 3.666056 145 V 2.041651 3.521562 146 V 2.088900 3.490886 147 V 2.120245 3.689770 148 V 2.140821 3.517930 149 V 2.160191 3.640425 150 V 2.230155 3.506025 151 V 2.254869 3.549652 152 V 2.262030 3.557621 153 V 2.279927 3.600247 154 V 2.291923 3.680618 155 V 2.309604 3.817119 156 V 2.318553 3.601950 157 V 2.371150 3.779089 158 V 2.401506 3.844937 159 V 2.434356 3.875115 160 V 2.448078 3.771405 161 V 2.451447 3.854192 162 V 2.484107 3.927522 163 V 2.522243 3.909309 164 V 2.545401 4.007342 165 V 2.598893 4.362542 166 V 2.627407 4.427873 167 V 2.645194 4.262238 168 V 2.675693 4.223202 169 V 2.692963 4.304608 170 V 2.694416 4.369009 171 V 2.736174 4.291662 172 V 2.765896 4.302987 173 V 2.803900 4.577732 174 V 2.866911 4.486037 175 V 2.879964 4.651904 176 V 2.944558 4.768115 177 V 3.105790 4.916529 178 V 3.131185 4.838724 179 V 4.006214 10.862399 180 V 4.105762 10.794516 181 V 4.127685 10.147748 182 V 4.252038 10.394608 183 V 4.268099 10.250321 184 V 4.362079 10.479357 185 V 4.370191 10.258852 186 V 4.448586 10.340632 187 V 4.489358 10.367782 188 V 4.649636 10.705354 189 V 4.874516 11.552574 Total kinetic energy from orbitals= 4.958569104947D+02 Exact polarizability: 121.183 0.004 96.576 -6.403 -0.002 86.091 Approx polarizability: 204.000 0.021 180.113 -8.215 0.009 127.241 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.7984 -6.8450 -0.0010 -0.0010 -0.0008 1.3934 Low frequencies --- 12.2610 98.5123 123.3618 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5962577 5.1125253 9.0035318 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.7983 98.5078 123.3584 Red. masses -- 6.9482 4.2689 2.4729 Frc consts -- 1.1447 0.0244 0.0222 IR Inten -- 0.4121 0.0098 10.1102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 0.08 -0.09 -0.02 0.02 0.00 -0.02 2 6 -0.01 0.06 -0.03 -0.08 -0.09 0.02 0.02 0.00 -0.02 3 1 0.16 0.01 0.14 0.14 -0.17 -0.03 0.03 0.00 -0.01 4 1 0.16 -0.01 0.14 -0.14 -0.17 0.03 0.03 0.00 -0.01 5 8 0.03 0.02 -0.03 0.03 -0.08 -0.15 0.09 -0.01 0.13 6 8 0.03 -0.02 -0.03 -0.03 -0.08 0.15 0.09 0.01 0.13 7 6 0.28 0.10 0.20 -0.05 0.06 0.06 0.00 0.00 0.02 8 1 -0.23 -0.15 -0.19 -0.07 0.18 0.15 -0.04 0.00 0.01 9 6 0.28 -0.10 0.20 0.05 0.06 -0.06 0.00 0.00 0.02 10 1 -0.23 0.15 -0.19 0.07 0.18 -0.15 -0.04 0.00 0.01 11 6 0.00 0.00 0.02 0.07 0.15 -0.02 -0.03 0.00 -0.04 12 1 0.11 0.02 -0.11 0.07 0.10 0.02 -0.05 0.01 -0.02 13 1 0.03 -0.01 0.14 0.09 0.24 -0.08 -0.04 -0.01 -0.08 14 6 0.00 0.00 0.02 -0.07 0.15 0.02 -0.03 0.00 -0.04 15 1 0.03 0.01 0.14 -0.09 0.24 0.08 -0.04 0.01 -0.08 16 1 0.11 -0.02 -0.10 -0.07 0.10 -0.02 -0.06 -0.01 -0.01 17 6 -0.33 -0.08 -0.14 0.19 0.06 -0.02 0.01 0.00 -0.03 18 1 -0.16 -0.06 -0.05 0.31 0.06 -0.07 0.01 0.00 -0.03 19 6 -0.33 0.08 -0.14 -0.19 0.06 0.01 0.01 0.00 -0.03 20 1 -0.16 0.06 -0.05 -0.31 0.06 0.07 0.02 0.00 -0.03 21 6 0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 -0.15 22 1 0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 -0.63 23 1 0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 -0.06 4 5 6 A A A Frequencies -- 135.1396 173.0330 200.0378 Red. masses -- 4.5161 4.0348 1.8495 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0264 0.4410 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 2 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 3 1 0.16 0.05 0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 4 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 5 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 6 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 7 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 -0.01 -0.02 -0.01 8 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 9 6 0.06 -0.07 0.09 0.02 -0.01 0.09 0.01 -0.02 0.00 10 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 -0.03 0.01 11 6 -0.03 -0.01 0.05 0.22 0.00 0.11 0.16 -0.01 0.05 12 1 -0.20 -0.04 0.23 0.31 0.00 0.02 0.42 -0.21 -0.10 13 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 0.31 0.16 0.31 14 6 0.03 -0.01 -0.05 0.21 0.00 0.11 -0.17 -0.01 -0.05 15 1 0.10 -0.05 0.13 0.24 0.02 0.22 -0.31 0.16 -0.31 16 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 17 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 0.02 0.01 18 1 0.28 0.08 0.22 0.04 0.00 0.07 -0.03 0.01 0.02 19 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 0.02 -0.01 20 1 -0.28 0.08 -0.22 0.04 0.00 0.07 0.03 0.01 -0.02 21 6 0.00 0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 22 1 0.00 -0.06 -0.01 -0.17 0.00 -0.27 0.00 -0.05 0.00 23 1 -0.01 0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2479 278.3809 369.6612 Red. masses -- 6.9569 4.5427 3.0234 Frc consts -- 0.2445 0.2074 0.2434 IR Inten -- 0.3907 0.2548 0.6318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.02 -0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 1 -0.02 -0.14 -0.05 0.46 0.00 0.23 0.15 -0.02 0.18 4 1 0.02 -0.14 0.05 0.46 0.00 0.23 0.15 0.02 0.18 5 8 0.31 0.06 0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 6 8 -0.31 0.06 -0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 7 6 -0.12 0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 8 1 -0.22 0.31 0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 9 6 0.12 0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 10 1 0.22 0.31 -0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 11 6 -0.04 -0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 12 1 -0.05 0.00 -0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 13 1 -0.05 -0.10 -0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 14 6 0.04 -0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 15 1 0.05 -0.10 0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 16 1 0.05 0.00 0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 17 6 -0.06 -0.10 -0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 18 1 0.00 -0.09 -0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 19 6 0.06 -0.10 0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 20 1 0.00 -0.09 0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 21 6 0.00 -0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 -0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 23 1 0.00 0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8051 539.4781 592.8921 Red. masses -- 4.7187 4.0279 3.8948 Frc consts -- 0.7169 0.6907 0.8067 IR Inten -- 6.5651 0.8387 0.0384 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.03 0.06 -0.17 2 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.07 0.16 3 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 4 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 5 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 6 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 7 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 8 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.23 0.04 0.23 9 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 10 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 11 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.07 -0.04 12 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.12 13 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 14 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.05 15 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 16 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 17 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.11 0.03 -0.01 18 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 19 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.04 0.01 20 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6466 707.4164 745.7637 Red. masses -- 5.4317 1.2350 5.6434 Frc consts -- 1.1354 0.3641 1.8493 IR Inten -- 0.8941 31.6080 1.8728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.16 -0.04 -0.02 -0.04 0.03 0.01 0.04 2 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 3 1 -0.03 -0.21 0.07 0.31 0.03 0.24 -0.27 -0.07 -0.22 4 1 -0.03 0.21 0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 5 8 0.01 -0.01 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 6 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 7 6 0.06 -0.02 0.08 0.01 0.02 -0.03 0.09 -0.02 -0.09 8 1 0.21 0.00 0.15 -0.26 -0.06 -0.19 -0.14 0.22 0.04 9 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 10 1 0.20 0.00 0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 11 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 12 1 0.14 -0.11 -0.19 -0.01 0.01 0.02 -0.05 0.04 0.05 13 1 0.09 -0.04 0.03 0.00 -0.02 0.02 -0.03 -0.04 -0.07 14 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 15 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 16 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 17 6 -0.01 0.31 -0.02 0.01 0.05 0.01 0.01 0.01 0.01 18 1 -0.04 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 19 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 20 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 21 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 22 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 23 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.9339 811.9983 834.9615 Red. masses -- 1.2028 1.8122 1.4819 Frc consts -- 0.4344 0.7040 0.6087 IR Inten -- 8.7174 0.0038 19.2533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 -0.10 -0.04 -0.03 -0.06 -0.01 0.00 2 6 -0.03 0.00 -0.03 0.10 -0.04 0.02 0.06 -0.01 0.00 3 1 0.22 0.09 0.21 0.15 0.00 0.17 0.14 0.05 0.18 4 1 0.22 -0.09 0.21 -0.15 0.00 -0.18 -0.14 0.04 -0.18 5 8 0.01 0.03 0.00 -0.04 -0.05 0.03 0.00 0.01 0.01 6 8 0.01 -0.03 0.00 0.04 -0.05 -0.03 0.00 0.01 -0.01 7 6 -0.01 -0.02 0.00 0.08 0.07 -0.02 -0.08 -0.06 0.05 8 1 0.36 0.21 0.32 -0.18 -0.05 -0.21 0.36 0.21 0.42 9 6 -0.01 0.02 0.00 -0.08 0.07 0.02 0.08 -0.06 -0.05 10 1 0.37 -0.21 0.32 0.17 -0.05 0.21 -0.36 0.21 -0.42 11 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.03 -0.02 -0.01 -0.06 12 1 0.15 -0.12 -0.15 0.06 -0.03 -0.11 0.07 0.01 -0.15 13 1 0.07 0.09 0.16 0.00 -0.04 0.10 0.03 0.02 0.05 14 6 -0.03 0.03 -0.02 0.03 -0.02 0.03 0.02 -0.01 0.06 15 1 0.07 -0.09 0.16 0.00 -0.04 -0.10 -0.03 0.01 -0.05 16 1 0.15 0.12 -0.15 -0.06 -0.03 0.11 -0.07 0.02 0.15 17 6 -0.02 -0.05 0.00 -0.02 0.06 -0.01 -0.02 0.02 -0.01 18 1 0.06 -0.03 0.08 0.47 0.14 0.25 0.17 0.05 0.10 19 6 -0.02 0.05 0.00 0.02 0.06 0.01 0.02 0.02 0.01 20 1 0.06 0.03 0.08 -0.47 0.14 -0.25 -0.17 0.05 -0.10 21 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.03 0.00 22 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.08 0.00 23 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.06 0.00 19 20 21 A A A Frequencies -- 840.1717 855.6570 875.8401 Red. masses -- 2.2460 1.4311 3.2593 Frc consts -- 0.9341 0.6173 1.4731 IR Inten -- 0.0203 0.2014 20.3776 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 2 6 0.05 -0.01 -0.05 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 3 1 0.03 -0.02 -0.09 0.26 -0.01 0.15 -0.13 0.01 -0.10 4 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.13 0.01 0.10 5 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 7 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 8 1 -0.04 -0.04 -0.04 0.18 0.12 0.16 0.35 0.38 0.20 9 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.17 0.08 10 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 11 6 -0.11 0.14 0.10 0.05 0.06 0.08 0.02 0.01 -0.01 12 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 13 1 0.08 0.41 0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 14 6 -0.11 -0.14 0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 15 1 0.08 -0.41 0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 16 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 17 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 18 1 0.00 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 19 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 20 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 21 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.7999 948.6774 961.8809 Red. masses -- 2.2214 3.1658 1.2944 Frc consts -- 1.1194 1.6787 0.7056 IR Inten -- 0.6144 48.4085 1.5850 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.04 2 6 -0.04 -0.04 0.04 0.02 -0.01 0.04 0.03 0.03 0.04 3 1 0.22 -0.24 -0.07 0.22 -0.03 0.11 -0.24 -0.09 -0.19 4 1 -0.22 -0.24 0.07 -0.22 -0.03 -0.11 -0.25 0.10 -0.20 5 8 -0.01 -0.04 0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 6 8 0.01 -0.04 -0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 7 6 -0.03 0.00 0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 8 1 0.01 0.10 0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 9 6 0.03 0.00 -0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 10 1 -0.01 0.10 -0.11 -0.39 -0.19 0.06 0.12 -0.20 0.15 11 6 -0.05 -0.04 0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 12 1 -0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 0.15 -0.02 13 1 -0.09 -0.24 0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 14 6 0.05 -0.04 -0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 15 1 0.09 -0.24 -0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 16 1 0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 17 6 -0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 -0.01 -0.06 18 1 -0.05 0.11 -0.26 -0.06 0.02 -0.08 0.50 0.07 0.15 19 6 0.01 0.12 0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 20 1 0.05 0.11 0.25 0.05 0.02 0.08 0.50 -0.07 0.15 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 22 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 25 26 27 A A A Frequencies -- 962.4872 1007.0719 1012.0961 Red. masses -- 1.7863 5.4140 1.7600 Frc consts -- 0.9750 3.2351 1.0622 IR Inten -- 12.9678 19.6971 7.3889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 2 6 0.03 0.04 0.12 0.00 0.00 -0.03 0.08 -0.06 -0.05 3 1 0.52 0.13 0.33 0.09 0.01 0.03 0.15 0.03 0.27 4 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 5 8 0.00 -0.02 0.00 -0.05 -0.17 0.02 0.01 -0.01 0.00 6 8 0.00 -0.02 0.00 -0.05 0.17 0.02 -0.01 -0.01 0.00 7 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 0.02 0.02 0.01 8 1 -0.08 0.04 -0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 9 6 0.01 0.02 0.01 0.21 -0.06 -0.18 -0.02 0.01 -0.01 10 1 0.07 0.04 0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 11 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 12 1 -0.06 0.07 0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 13 1 -0.02 0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 14 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 15 1 0.02 0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 16 1 0.06 0.08 -0.12 0.04 0.12 0.00 -0.02 -0.05 0.06 17 6 0.01 -0.10 0.02 0.02 0.03 0.04 0.05 0.09 0.04 18 1 -0.14 -0.12 0.00 -0.23 -0.01 -0.02 -0.49 0.00 -0.33 19 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 20 1 0.13 -0.11 -0.01 -0.24 0.00 -0.03 0.48 0.00 0.34 21 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 22 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 23 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2414 1053.6280 1071.2071 Red. masses -- 2.7683 1.9943 2.0404 Frc consts -- 1.7044 1.3044 1.3795 IR Inten -- 5.1920 5.9497 97.0953 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 -0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 2 6 0.11 -0.11 -0.07 0.03 -0.02 -0.06 -0.01 0.03 0.00 3 1 -0.03 0.07 -0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 4 1 -0.03 -0.07 -0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 5 8 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.08 0.00 0.06 6 8 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.08 0.00 0.06 7 6 -0.01 0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 8 1 0.01 0.13 0.09 -0.06 0.00 0.03 -0.29 0.50 0.17 9 6 -0.01 -0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 10 1 0.01 -0.13 0.08 0.06 0.00 -0.03 -0.29 -0.50 0.16 11 6 -0.03 -0.15 0.06 0.17 -0.01 0.01 0.01 0.01 -0.02 12 1 -0.03 -0.17 0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 13 1 -0.05 -0.32 0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.06 14 6 -0.03 0.15 0.06 -0.17 -0.01 -0.01 0.01 -0.01 -0.02 15 1 -0.05 0.32 0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 16 1 -0.03 0.17 0.06 0.25 0.05 -0.38 0.00 0.12 0.05 17 6 -0.05 0.13 -0.02 -0.07 0.04 -0.05 0.03 0.00 0.04 18 1 -0.15 0.17 0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 19 6 -0.05 -0.14 -0.02 0.07 0.04 0.05 0.03 0.00 0.04 20 1 -0.15 -0.17 0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 21 6 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 22 1 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 -0.11 23 1 0.01 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.2812 1111.4564 1158.1970 Red. masses -- 3.1541 1.7231 1.4831 Frc consts -- 2.2293 1.2541 1.1721 IR Inten -- 0.6417 0.6246 6.9863 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 3 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 4 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 5 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 6 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 7 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 8 1 -0.59 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 9 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 10 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 11 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 12 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 13 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 14 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 15 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 16 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 17 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 18 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 19 6 -0.02 -0.01 -0.02 -0.04 -0.01 0.06 0.00 0.00 0.00 20 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 22 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 23 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5347 1184.7850 1206.1961 Red. masses -- 1.1410 1.1724 1.8392 Frc consts -- 0.9432 0.9696 1.5766 IR Inten -- 47.0379 0.0017 208.0098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 -0.01 0.00 2 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 0.01 0.00 3 1 -0.17 0.38 0.15 -0.16 0.36 0.15 0.10 -0.23 -0.09 4 1 -0.17 -0.38 0.15 0.16 0.36 -0.15 0.10 0.23 -0.09 5 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 0.08 6 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 7 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 8 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.31 -0.31 -0.18 9 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.06 0.05 -0.05 10 1 0.00 0.03 -0.05 0.00 0.00 0.01 0.31 0.31 -0.18 11 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 12 1 0.02 0.03 -0.05 -0.01 -0.10 0.05 0.07 0.27 -0.20 13 1 -0.06 -0.28 0.19 -0.01 -0.06 0.04 -0.02 -0.01 0.02 14 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 15 1 -0.06 0.28 0.19 0.01 -0.06 -0.04 -0.02 0.01 0.02 16 1 0.02 -0.03 -0.05 0.01 -0.10 -0.05 0.07 -0.27 -0.20 17 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 0.01 -0.01 0.00 18 1 0.18 -0.02 -0.37 0.29 -0.05 -0.46 -0.10 0.00 0.18 19 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 0.01 0.01 0.00 20 1 0.18 0.02 -0.37 -0.29 -0.05 0.46 -0.10 0.00 0.18 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 -0.06 22 1 0.04 0.00 -0.06 0.00 0.02 0.00 0.09 0.00 -0.09 23 1 -0.05 0.00 0.01 0.00 -0.02 0.00 -0.03 0.00 -0.03 37 38 39 A A A Frequencies -- 1208.1304 1236.3062 1298.8923 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0202 22.2790 3.1953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 3 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 4 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 5 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 6 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 8 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 9 6 0.01 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 10 1 -0.01 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 11 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 12 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 13 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 14 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 15 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 16 1 0.00 0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 17 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 18 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 19 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 20 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 21 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2969 1318.7080 1371.3499 Red. masses -- 1.2655 1.9468 1.3133 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0181 0.8597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 3 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 4 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 5 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 6 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 8 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 10 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 12 1 0.01 0.05 -0.03 0.07 0.23 -0.18 -0.08 -0.24 0.18 13 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 14 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 15 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 16 1 -0.01 0.05 0.03 0.07 -0.22 -0.17 0.08 -0.24 -0.19 17 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 18 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 19 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 20 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4366 1453.9386 1464.5369 Red. masses -- 1.5891 2.5653 1.3329 Frc consts -- 1.8442 3.1950 1.6844 IR Inten -- 2.7752 80.8748 4.2212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 2 6 0.01 0.06 0.00 0.04 0.06 -0.03 0.00 0.00 0.00 3 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 4 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 5 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 6 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 7 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 8 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 10 1 0.01 0.00 0.01 0.38 0.15 -0.17 0.10 0.14 -0.05 11 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 12 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 13 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 14 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 15 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 16 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 17 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 18 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 0.01 0.00 0.00 19 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 20 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 21 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.8340 1521.1406 1540.2952 Red. masses -- 1.9124 1.1015 1.2942 Frc consts -- 2.4775 1.5017 1.8092 IR Inten -- 17.1371 1.3331 6.2205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.03 0.02 -0.01 -0.02 -0.02 0.06 0.02 2 6 -0.02 0.11 0.03 -0.02 -0.01 0.02 -0.02 -0.06 0.02 3 1 -0.20 0.23 0.18 -0.02 0.06 0.01 0.03 -0.05 -0.02 4 1 -0.20 -0.23 0.18 0.02 0.06 -0.01 0.03 0.05 -0.02 5 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 8 1 0.11 -0.04 -0.06 -0.01 0.01 0.00 0.06 -0.03 -0.05 9 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 10 1 0.11 0.04 -0.06 0.01 0.01 0.00 0.06 0.03 -0.05 11 6 -0.01 0.03 0.01 0.01 -0.04 -0.04 -0.01 0.04 0.05 12 1 -0.06 -0.05 0.10 -0.36 0.25 0.21 0.35 -0.26 -0.18 13 1 -0.01 -0.09 0.17 0.23 0.26 0.37 -0.23 -0.26 -0.34 14 6 -0.01 -0.03 0.01 -0.01 -0.04 0.04 -0.01 -0.04 0.05 15 1 -0.01 0.09 0.17 -0.23 0.26 -0.37 -0.23 0.26 -0.34 16 1 -0.06 0.05 0.10 0.36 0.25 -0.21 0.35 0.26 -0.18 17 6 0.08 0.00 -0.12 -0.01 0.01 0.01 0.02 -0.02 -0.02 18 1 -0.30 0.00 0.41 0.02 0.01 -0.02 0.00 -0.02 0.03 19 6 0.09 0.00 -0.12 0.01 0.01 -0.01 0.02 0.02 -0.02 20 1 -0.30 0.00 0.41 -0.02 0.01 0.02 0.00 0.02 0.03 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 0.08 23 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 0.02 49 50 51 A A A Frequencies -- 1559.6265 1583.0389 1601.7066 Red. masses -- 2.9990 1.0960 3.6475 Frc consts -- 4.2980 1.6183 5.5133 IR Inten -- 8.1311 7.1222 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 2 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.15 0.12 -0.16 3 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 4 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 5 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 9 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 11 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 12 1 -0.27 0.08 0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 13 1 0.14 0.07 0.36 0.03 0.04 0.03 0.04 0.01 0.23 14 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 15 1 0.14 -0.07 0.37 0.03 -0.05 0.03 -0.04 0.01 -0.23 16 1 -0.28 -0.08 0.22 -0.04 -0.03 0.03 0.11 0.07 -0.09 17 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 18 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 19 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 20 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 21 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4063 3020.9273 3036.3312 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8095 IR Inten -- 20.5750 106.5992 72.4658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 12 1 0.46 0.22 0.47 0.02 0.01 0.01 0.45 0.21 0.45 13 1 -0.12 0.04 0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 14 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 15 1 0.12 0.04 -0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 16 1 -0.46 0.22 -0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 0.11 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 55 56 57 A A A Frequencies -- 3061.2518 3069.1091 3087.3767 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1578 6.0495 6.1418 IR Inten -- 86.5448 7.6610 35.9181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.06 0.02 0.01 -0.06 0.02 0.00 12 1 0.00 0.00 0.00 0.07 0.04 0.08 0.12 0.07 0.14 13 1 -0.06 0.02 0.02 0.62 -0.25 -0.18 0.60 -0.24 -0.18 14 6 0.00 0.00 0.00 0.06 0.02 -0.01 -0.06 -0.02 0.00 15 1 -0.06 -0.02 0.02 -0.62 -0.25 0.18 0.60 0.24 -0.18 16 1 0.00 0.00 0.00 -0.07 0.04 -0.08 0.12 -0.07 0.14 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 21 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 23 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 58 59 60 A A A Frequencies -- 3153.4942 3159.2544 3171.8885 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9222 5.7960 49.5541 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 2 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 3 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 4 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 13 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 16 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 17 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 18 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 19 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 20 1 0.05 0.50 0.05 -0.07 -0.63 -0.06 0.05 0.49 0.04 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8137 3290.8880 3307.6342 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0986 IR Inten -- 30.7660 0.0861 1.5875 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 8 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.17 -0.43 0.52 9 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.44 0.53 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.868311782.033671902.33136 X 0.99987 0.00000 -0.01599 Y -0.00001 1.00000 -0.00013 Z 0.01599 0.00013 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01274 0.94870 1 imaginary frequencies ignored. Zero-point vibrational energy 509191.0 (Joules/Mol) 121.69956 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.49 194.44 248.96 287.81 (Kelvin) 351.42 400.53 531.86 730.62 776.19 853.04 857.00 1017.81 1072.99 1126.47 1168.28 1201.32 1208.82 1231.10 1260.14 1330.58 1364.93 1383.93 1384.80 1448.95 1456.18 1470.78 1515.93 1541.23 1575.86 1599.14 1666.39 1704.28 1704.64 1735.44 1738.23 1778.77 1868.81 1880.91 1897.32 1973.06 2019.23 2091.89 2107.14 2133.46 2188.58 2216.14 2243.95 2277.64 2304.50 4341.37 4346.44 4368.60 4404.45 4415.76 4442.04 4537.17 4545.46 4563.63 4583.67 4734.85 4758.94 Zero-point correction= 0.193941 (Hartree/Particle) Thermal correction to Energy= 0.203261 Thermal correction to Enthalpy= 0.204205 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294728 Sum of electronic and thermal Energies= -500.285408 Sum of electronic and thermal Enthalpies= -500.284464 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.771 30.637 23.559 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.133 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429141D-73 -73.367400 -168.934682 Total V=0 0.690071D+16 15.838894 36.470401 Vib (Bot) 0.908630D-87 -87.041613 -200.420720 Vib (Bot) 1 0.208396D+01 0.318890 0.734271 Vib (Bot) 2 0.165531D+01 0.218879 0.503988 Vib (Bot) 3 0.150657D+01 0.177991 0.409838 Vib (Bot) 4 0.116351D+01 0.065769 0.151438 Vib (Bot) 5 0.996774D+00 -0.001403 -0.003232 Vib (Bot) 6 0.801229D+00 -0.096243 -0.221609 Vib (Bot) 7 0.691232D+00 -0.160376 -0.369280 Vib (Bot) 8 0.492616D+00 -0.307491 -0.708024 Vib (Bot) 9 0.321405D+00 -0.492947 -1.135053 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253689D+00 -0.595698 -1.371646 Vib (Bot) 12 0.251807D+00 -0.598932 -1.379093 Vib (V=0) 0.146110D+03 2.164681 4.984363 Vib (V=0) 1 0.264310D+01 0.422114 0.971954 Vib (V=0) 2 0.222918D+01 0.348145 0.801632 Vib (V=0) 3 0.208738D+01 0.319601 0.735908 Vib (V=0) 4 0.176639D+01 0.247087 0.568939 Vib (V=0) 5 0.161515D+01 0.208213 0.479427 Vib (V=0) 6 0.144444D+01 0.159700 0.367722 Vib (V=0) 7 0.135311D+01 0.131334 0.302408 Vib (V=0) 8 0.120191D+01 0.079870 0.183908 Vib (V=0) 9 0.109439D+01 0.039173 0.090198 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106068D+01 0.025583 0.058907 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640668D+06 5.806633 13.370267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018179 -0.000014718 -0.000012224 2 6 -0.000011949 -0.000019827 0.000025683 3 1 -0.000000393 0.000000038 -0.000000483 4 1 -0.000003581 0.000000260 -0.000002893 5 8 -0.000002430 -0.000005190 -0.000007373 6 8 0.000008126 0.000001239 0.000002051 7 6 -0.000007704 0.000071739 -0.000007192 8 1 -0.000001853 0.000001734 0.000001725 9 6 0.000002383 -0.000069608 0.000008564 10 1 -0.000000952 -0.000002621 0.000003249 11 6 0.000003937 0.000002271 0.000001297 12 1 -0.000004665 0.000003781 0.000002067 13 1 -0.000002139 -0.000003189 -0.000005119 14 6 -0.000002041 -0.000000799 -0.000001694 15 1 -0.000000243 -0.000002294 0.000001941 16 1 0.000002169 0.000001456 -0.000001874 17 6 -0.000019658 0.000018996 0.000023880 18 1 0.000003169 0.000000753 -0.000002071 19 6 0.000021788 0.000014068 -0.000034315 20 1 -0.000001888 -0.000000079 0.000005666 21 6 0.000000636 0.000001596 -0.000002544 22 1 0.000000090 -0.000000451 0.000000113 23 1 -0.000000982 0.000000844 0.000001547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071739 RMS 0.000015058 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057721 RMS 0.000006439 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03310 0.00140 0.00192 0.00440 0.00509 Eigenvalues --- 0.01340 0.01410 0.01520 0.01601 0.02173 Eigenvalues --- 0.02189 0.02490 0.02590 0.02718 0.03042 Eigenvalues --- 0.03550 0.04088 0.04306 0.04529 0.04565 Eigenvalues --- 0.05005 0.05238 0.05337 0.05737 0.07384 Eigenvalues --- 0.07444 0.08426 0.08439 0.08601 0.09217 Eigenvalues --- 0.09973 0.10384 0.10455 0.11608 0.11769 Eigenvalues --- 0.11882 0.13227 0.14376 0.17822 0.19752 Eigenvalues --- 0.23563 0.25406 0.26596 0.27770 0.28778 Eigenvalues --- 0.32040 0.32181 0.32605 0.33122 0.33377 Eigenvalues --- 0.33728 0.34018 0.34830 0.35318 0.35374 Eigenvalues --- 0.35495 0.35714 0.38191 0.38202 0.40931 Eigenvalues --- 0.41624 0.42416 0.44475 Eigenvectors required to have negative eigenvalues: R12 R14 D32 D30 D23 1 -0.57454 -0.57416 0.16495 -0.16492 -0.13583 D18 D34 D36 D6 D12 1 0.13576 0.12247 -0.12241 0.11634 -0.11627 Angle between quadratic step and forces= 81.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032835 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66026 0.00001 0.00000 0.00001 0.00001 2.66027 R2 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R3 2.62026 0.00003 0.00000 0.00004 0.00004 2.62030 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62035 -0.00003 0.00000 -0.00006 -0.00006 2.62029 R6 2.63216 0.00000 0.00000 0.00004 0.00004 2.63220 R7 2.69182 0.00001 0.00000 -0.00002 -0.00002 2.69179 R8 2.63228 -0.00001 0.00000 -0.00008 -0.00008 2.63220 R9 2.69175 0.00001 0.00000 0.00004 0.00004 2.69179 R10 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03575 R11 2.62510 0.00006 0.00000 0.00015 0.00015 2.62525 R12 4.37492 0.00000 0.00000 0.00094 0.00094 4.37586 R13 2.03574 0.00000 0.00000 0.00001 0.00001 2.03574 R14 4.37673 0.00000 0.00000 -0.00080 -0.00080 4.37593 R15 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R17 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R18 2.86321 0.00000 0.00000 -0.00005 -0.00005 2.86316 R19 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R20 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R21 2.86311 0.00000 0.00000 0.00005 0.00005 2.86316 R22 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R23 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R24 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R25 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A2 2.06733 0.00000 0.00000 0.00008 0.00008 2.06741 A3 2.09944 0.00000 0.00000 -0.00006 -0.00006 2.09938 A4 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A5 2.06748 0.00000 0.00000 -0.00006 -0.00006 2.06741 A6 2.09934 0.00000 0.00000 0.00004 0.00004 2.09938 A7 1.86543 0.00000 0.00000 0.00002 0.00002 1.86544 A8 1.86542 0.00000 0.00000 0.00002 0.00002 1.86544 A9 1.99445 0.00000 0.00000 0.00007 0.00007 1.99452 A10 1.90226 0.00000 0.00000 0.00002 0.00002 1.90228 A11 1.86564 0.00000 0.00000 -0.00007 -0.00007 1.86557 A12 2.21838 0.00000 0.00000 0.00015 0.00015 2.21853 A13 1.54427 0.00000 0.00000 -0.00013 -0.00013 1.54414 A14 1.86448 0.00000 0.00000 -0.00018 -0.00018 1.86430 A15 1.90234 -0.00001 0.00000 -0.00006 -0.00006 1.90228 A16 1.99460 0.00000 0.00000 -0.00008 -0.00008 1.99452 A17 1.86550 0.00001 0.00000 0.00007 0.00007 1.86557 A18 2.21861 0.00000 0.00000 -0.00008 -0.00008 2.21854 A19 1.86414 0.00000 0.00000 0.00014 0.00014 1.86429 A20 1.54400 0.00000 0.00000 0.00013 0.00013 1.54413 A21 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A22 1.90723 0.00000 0.00000 0.00005 0.00005 1.90728 A23 1.87934 0.00000 0.00000 0.00012 0.00012 1.87947 A24 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A25 1.91108 0.00000 0.00000 -0.00008 -0.00008 1.91100 A26 1.96756 0.00000 0.00000 -0.00004 -0.00004 1.96752 A27 1.94895 0.00000 0.00000 -0.00003 -0.00003 1.94893 A28 1.90730 0.00000 0.00000 -0.00002 -0.00002 1.90728 A29 1.96746 0.00001 0.00000 0.00006 0.00006 1.96752 A30 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A31 1.91095 0.00000 0.00000 0.00004 0.00004 1.91099 A32 1.87957 0.00000 0.00000 -0.00010 -0.00010 1.87947 A33 1.72748 0.00000 0.00000 -0.00013 -0.00013 1.72734 A34 2.09864 -0.00001 0.00000 0.00014 0.00014 2.09877 A35 2.08085 0.00000 0.00000 -0.00004 -0.00004 2.08081 A36 1.63617 0.00000 0.00000 -0.00037 -0.00037 1.63579 A37 1.73908 0.00000 0.00000 0.00015 0.00015 1.73923 A38 2.01638 0.00000 0.00000 0.00006 0.00006 2.01644 A39 1.72714 0.00001 0.00000 0.00019 0.00019 1.72733 A40 2.09892 0.00000 0.00000 -0.00014 -0.00014 2.09878 A41 2.08075 0.00000 0.00000 0.00006 0.00006 2.08081 A42 1.63549 0.00000 0.00000 0.00029 0.00029 1.63577 A43 1.73937 0.00000 0.00000 -0.00013 -0.00013 1.73924 A44 2.01652 0.00000 0.00000 -0.00008 -0.00008 2.01644 A45 1.87430 0.00001 0.00000 0.00002 0.00002 1.87432 A46 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A47 1.91785 0.00000 0.00000 0.00003 0.00003 1.91789 A48 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A49 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91789 A50 1.92093 0.00000 0.00000 -0.00001 -0.00001 1.92092 D1 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D2 -2.90000 0.00000 0.00000 -0.00002 -0.00002 -2.90003 D3 2.90018 0.00000 0.00000 -0.00016 -0.00016 2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -1.13905 0.00000 0.00000 0.00021 0.00021 -1.13884 D6 0.60121 0.00000 0.00000 -0.00028 -0.00028 0.60093 D7 -2.99643 0.00000 0.00000 0.00013 0.00013 -2.99630 D8 1.75969 0.00000 0.00000 0.00023 0.00023 1.75992 D9 -2.78324 0.00000 0.00000 -0.00026 -0.00026 -2.78349 D10 -0.09770 0.00000 0.00000 0.00015 0.00015 -0.09754 D11 1.13862 0.00000 0.00000 0.00021 0.00021 1.13883 D12 -0.60070 0.00000 0.00000 -0.00022 -0.00022 -0.60092 D13 2.99610 0.00000 0.00000 0.00019 0.00019 2.99629 D14 -1.76031 0.00000 0.00000 0.00037 0.00037 -1.75994 D15 2.78356 0.00000 0.00000 -0.00005 -0.00005 2.78351 D16 0.09717 0.00000 0.00000 0.00036 0.00036 0.09753 D17 -0.09875 0.00000 0.00000 -0.00017 -0.00017 -0.09892 D18 -2.69597 0.00000 0.00000 0.00016 0.00016 -2.69580 D19 1.91000 0.00000 0.00000 0.00001 0.00001 1.91000 D20 0.15837 0.00000 0.00000 0.00001 0.00001 0.15839 D21 2.24090 0.00000 0.00000 0.00001 0.00001 2.24091 D22 -1.92723 0.00000 0.00000 0.00002 0.00002 -1.92720 D23 2.69565 0.00000 0.00000 0.00014 0.00014 2.69579 D24 0.09919 0.00000 0.00000 -0.00026 -0.00026 0.09893 D25 -1.90999 0.00000 0.00000 -0.00002 -0.00002 -1.91001 D26 -0.15854 0.00000 0.00000 0.00015 0.00015 -0.15839 D27 -2.24106 0.00000 0.00000 0.00014 0.00014 -2.24091 D28 1.92702 0.00000 0.00000 0.00018 0.00018 1.92720 D29 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D30 2.50777 0.00000 0.00000 -0.00012 -0.00012 2.50765 D31 -2.00990 0.00000 0.00000 0.00014 0.00014 -2.00976 D32 -2.50749 0.00000 0.00000 -0.00015 -0.00015 -2.50764 D33 0.00056 0.00000 0.00000 -0.00054 -0.00054 0.00002 D34 1.76608 0.00000 0.00000 -0.00028 -0.00028 1.76579 D35 2.00965 0.00000 0.00000 0.00010 0.00010 2.00975 D36 -1.76549 0.00000 0.00000 -0.00029 -0.00029 -1.76577 D37 0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00000 D38 3.02098 -0.00001 0.00000 -0.00017 -0.00017 3.02081 D39 0.90175 0.00000 0.00000 -0.00021 -0.00021 0.90155 D40 -1.13493 0.00000 0.00000 -0.00021 -0.00021 -1.13514 D41 -1.25607 -0.00001 0.00000 -0.00015 -0.00015 -1.25621 D42 2.90789 0.00000 0.00000 -0.00018 -0.00018 2.90771 D43 0.87121 0.00000 0.00000 -0.00018 -0.00018 0.87103 D44 0.98659 0.00000 0.00000 -0.00007 -0.00007 0.98652 D45 -1.13263 0.00000 0.00000 -0.00010 -0.00010 -1.13274 D46 3.11387 0.00000 0.00000 -0.00011 -0.00011 3.11376 D47 -3.02072 0.00000 0.00000 -0.00008 -0.00008 -3.02080 D48 -0.90141 0.00000 0.00000 -0.00013 -0.00013 -0.90154 D49 1.13531 0.00000 0.00000 -0.00016 -0.00016 1.13515 D50 -0.98648 0.00000 0.00000 -0.00003 -0.00003 -0.98651 D51 1.13283 0.00000 0.00000 -0.00008 -0.00008 1.13274 D52 -3.11364 0.00000 0.00000 -0.00012 -0.00012 -3.11375 D53 1.25626 0.00000 0.00000 -0.00004 -0.00004 1.25622 D54 -2.90762 0.00000 0.00000 -0.00009 -0.00009 -2.90771 D55 -0.87090 0.00000 0.00000 -0.00012 -0.00012 -0.87102 D56 2.03529 0.00000 0.00000 -0.00126 -0.00126 2.03403 D57 0.00130 0.00000 0.00000 -0.00128 -0.00128 0.00002 D58 -2.08798 0.00000 0.00000 -0.00118 -0.00118 -2.08916 D59 0.00126 0.00000 0.00000 -0.00124 -0.00124 0.00002 D60 -2.03273 0.00000 0.00000 -0.00126 -0.00126 -2.03399 D61 2.16117 0.00000 0.00000 -0.00116 -0.00116 2.16001 D62 -2.15887 0.00000 0.00000 -0.00110 -0.00110 -2.15997 D63 2.09032 0.00000 0.00000 -0.00112 -0.00112 2.08920 D64 0.00104 0.00000 0.00000 -0.00102 -0.00102 0.00002 D65 1.53498 0.00000 0.00000 0.00098 0.00098 1.53596 D66 -2.95644 0.00000 0.00000 0.00062 0.00062 -2.95582 D67 -1.16661 0.00000 0.00000 0.00061 0.00061 -1.16600 D68 -2.75101 0.00000 0.00000 0.00096 0.00096 -2.75005 D69 -0.95924 0.00000 0.00000 0.00060 0.00060 -0.95864 D70 0.83058 0.00000 0.00000 0.00059 0.00059 0.83117 D71 -0.57008 0.00000 0.00000 0.00086 0.00086 -0.56922 D72 1.22168 0.00000 0.00000 0.00050 0.00050 1.22218 D73 3.01151 0.00000 0.00000 0.00049 0.00049 3.01200 D74 0.56839 0.00000 0.00000 0.00080 0.00080 0.56919 D75 -1.22262 0.00000 0.00000 0.00043 0.00043 -1.22219 D76 -3.01245 0.00000 0.00000 0.00044 0.00044 -3.01201 D77 2.74918 0.00000 0.00000 0.00084 0.00084 2.75002 D78 0.95817 0.00000 0.00000 0.00047 0.00047 0.95864 D79 -0.83166 0.00000 0.00000 0.00048 0.00048 -0.83118 D80 -1.53684 0.00000 0.00000 0.00085 0.00085 -1.53599 D81 2.95533 0.00000 0.00000 0.00048 0.00048 2.95581 D82 1.16550 0.00000 0.00000 0.00049 0.00049 1.16600 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001611 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-2.907075D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4077 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3866 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,19) 1.3866 -DE/DX = 0.0 ! ! R6 R(5,9) 1.3929 -DE/DX = 0.0 ! ! R7 R(5,21) 1.4244 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3929 -DE/DX = 0.0 ! ! R9 R(6,21) 1.4244 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R11 R(7,9) 1.3891 -DE/DX = 0.0001 ! ! R12 R(7,17) 2.3151 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R14 R(9,19) 2.3161 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(11,14) 1.5582 -DE/DX = 0.0 ! ! R18 R(11,17) 1.5151 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0955 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0989 -DE/DX = 0.0 ! ! R21 R(14,19) 1.5151 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0891 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0891 -DE/DX = 0.0 ! ! R24 R(21,22) 1.098 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7798 -DE/DX = 0.0 ! ! A2 A(2,1,17) 118.449 -DE/DX = 0.0 ! ! A3 A(3,1,17) 120.2893 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.7796 -DE/DX = 0.0 ! ! A5 A(1,2,19) 118.4576 -DE/DX = 0.0 ! ! A6 A(4,2,19) 120.2832 -DE/DX = 0.0 ! ! A7 A(9,5,21) 106.881 -DE/DX = 0.0 ! ! A8 A(7,6,21) 106.8808 -DE/DX = 0.0 ! ! A9 A(6,7,8) 114.2733 -DE/DX = 0.0 ! ! A10 A(6,7,9) 108.9915 -DE/DX = 0.0 ! ! A11 A(6,7,17) 106.8935 -DE/DX = 0.0 ! ! A12 A(8,7,9) 127.1038 -DE/DX = 0.0 ! ! A13 A(8,7,17) 88.4803 -DE/DX = 0.0 ! ! A14 A(9,7,17) 106.8267 -DE/DX = 0.0 ! ! A15 A(5,9,7) 108.9958 -DE/DX = 0.0 ! ! A16 A(5,9,10) 114.2824 -DE/DX = 0.0 ! ! A17 A(5,9,19) 106.8853 -DE/DX = 0.0 ! ! A18 A(7,9,10) 127.1172 -DE/DX = 0.0 ! ! A19 A(7,9,19) 106.8076 -DE/DX = 0.0 ! ! A20 A(10,9,19) 88.4648 -DE/DX = 0.0 ! ! A21 A(12,11,13) 105.6712 -DE/DX = 0.0 ! ! A22 A(12,11,14) 109.2764 -DE/DX = 0.0 ! ! A23 A(12,11,17) 107.6785 -DE/DX = 0.0 ! ! A24 A(13,11,14) 111.6655 -DE/DX = 0.0 ! ! A25 A(13,11,17) 109.4967 -DE/DX = 0.0 ! ! A26 A(14,11,17) 112.7328 -DE/DX = 0.0 ! ! A27 A(11,14,15) 111.6669 -DE/DX = 0.0 ! ! A28 A(11,14,16) 109.28 -DE/DX = 0.0 ! ! A29 A(11,14,19) 112.727 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.6669 -DE/DX = 0.0 ! ! A31 A(15,14,19) 109.4894 -DE/DX = 0.0 ! ! A32 A(16,14,19) 107.6914 -DE/DX = 0.0 ! ! A33 A(1,17,7) 98.9771 -DE/DX = 0.0 ! ! A34 A(1,17,11) 120.243 -DE/DX = 0.0 ! ! A35 A(1,17,18) 119.2239 -DE/DX = 0.0 ! ! A36 A(7,17,11) 93.7455 -DE/DX = 0.0 ! ! A37 A(7,17,18) 99.6422 -DE/DX = 0.0 ! ! A38 A(11,17,18) 115.5299 -DE/DX = 0.0 ! ! A39 A(2,19,9) 98.958 -DE/DX = 0.0 ! ! A40 A(2,19,14) 120.2592 -DE/DX = 0.0 ! ! A41 A(2,19,20) 119.2185 -DE/DX = 0.0 ! ! A42 A(9,19,14) 93.7064 -DE/DX = 0.0 ! ! A43 A(9,19,20) 99.6585 -DE/DX = 0.0 ! ! A44 A(14,19,20) 115.5379 -DE/DX = 0.0 ! ! A45 A(5,21,6) 107.3896 -DE/DX = 0.0 ! ! A46 A(5,21,22) 109.7872 -DE/DX = 0.0 ! ! A47 A(5,21,23) 109.8849 -DE/DX = 0.0 ! ! A48 A(6,21,22) 109.7878 -DE/DX = 0.0 ! ! A49 A(6,21,23) 109.8887 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0611 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0102 -DE/DX = 0.0 ! ! D2 D(3,1,2,19) -166.158 -DE/DX = 0.0 ! ! D3 D(17,1,2,4) 166.1681 -DE/DX = 0.0 ! ! D4 D(17,1,2,19) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,17,7) -65.2626 -DE/DX = 0.0 ! ! D6 D(2,1,17,11) 34.447 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) -171.6828 -DE/DX = 0.0 ! ! D8 D(3,1,17,7) 100.8225 -DE/DX = 0.0 ! ! D9 D(3,1,17,11) -159.4678 -DE/DX = 0.0 ! ! D10 D(3,1,17,18) -5.5976 -DE/DX = 0.0 ! ! D11 D(1,2,19,9) 65.2381 -DE/DX = 0.0 ! ! D12 D(1,2,19,14) -34.4176 -DE/DX = 0.0 ! ! D13 D(1,2,19,20) 171.6638 -DE/DX = 0.0 ! ! D14 D(4,2,19,9) -100.8582 -DE/DX = 0.0 ! ! D15 D(4,2,19,14) 159.486 -DE/DX = 0.0 ! ! D16 D(4,2,19,20) 5.5674 -DE/DX = 0.0 ! ! D17 D(21,5,9,7) -5.6579 -DE/DX = 0.0 ! ! D18 D(21,5,9,10) -154.4674 -DE/DX = 0.0 ! ! D19 D(21,5,9,19) 109.4348 -DE/DX = 0.0 ! ! D20 D(9,5,21,6) 9.0742 -DE/DX = 0.0 ! ! D21 D(9,5,21,22) 128.394 -DE/DX = 0.0 ! ! D22 D(9,5,21,23) -110.422 -DE/DX = 0.0 ! ! D23 D(21,6,7,8) 154.4495 -DE/DX = 0.0 ! ! D24 D(21,6,7,9) 5.683 -DE/DX = 0.0 ! ! D25 D(21,6,7,17) -109.4341 -DE/DX = 0.0 ! ! D26 D(7,6,21,5) -9.0836 -DE/DX = 0.0 ! ! D27 D(7,6,21,22) -128.403 -DE/DX = 0.0 ! ! D28 D(7,6,21,23) 110.4103 -DE/DX = 0.0 ! ! D29 D(6,7,9,5) -0.0157 -DE/DX = 0.0 ! ! D30 D(6,7,9,10) 143.6847 -DE/DX = 0.0 ! ! D31 D(6,7,9,19) -115.1586 -DE/DX = 0.0 ! ! D32 D(8,7,9,5) -143.6684 -DE/DX = 0.0 ! ! D33 D(8,7,9,10) 0.032 -DE/DX = 0.0 ! ! D34 D(8,7,9,19) 101.1887 -DE/DX = 0.0 ! ! D35 D(17,7,9,5) 115.1445 -DE/DX = 0.0 ! ! D36 D(17,7,9,10) -101.155 -DE/DX = 0.0 ! ! D37 D(17,7,9,19) 0.0016 -DE/DX = 0.0 ! ! D38 D(6,7,17,1) 173.0893 -DE/DX = 0.0 ! ! D39 D(6,7,17,11) 51.6667 -DE/DX = 0.0 ! ! D40 D(6,7,17,18) -65.0267 -DE/DX = 0.0 ! ! D41 D(8,7,17,1) -71.9673 -DE/DX = 0.0 ! ! D42 D(8,7,17,11) 166.6101 -DE/DX = 0.0 ! ! D43 D(8,7,17,18) 49.9167 -DE/DX = 0.0 ! ! D44 D(9,7,17,1) 56.5274 -DE/DX = 0.0 ! ! D45 D(9,7,17,11) -64.8952 -DE/DX = 0.0 ! ! D46 D(9,7,17,18) 178.4114 -DE/DX = 0.0 ! ! D47 D(5,9,19,2) -173.0746 -DE/DX = 0.0 ! ! D48 D(5,9,19,14) -51.6473 -DE/DX = 0.0 ! ! D49 D(5,9,19,20) 65.0482 -DE/DX = 0.0 ! ! D50 D(7,9,19,2) -56.5211 -DE/DX = 0.0 ! ! D51 D(7,9,19,14) 64.9062 -DE/DX = 0.0 ! ! D52 D(7,9,19,20) -178.3983 -DE/DX = 0.0 ! ! D53 D(10,9,19,2) 71.9783 -DE/DX = 0.0 ! ! D54 D(10,9,19,14) -166.5944 -DE/DX = 0.0 ! ! D55 D(10,9,19,20) -49.8989 -DE/DX = 0.0 ! ! D56 D(12,11,14,15) 116.6137 -DE/DX = 0.0 ! ! D57 D(12,11,14,16) 0.0746 -DE/DX = 0.0 ! ! D58 D(12,11,14,19) -119.6327 -DE/DX = 0.0 ! ! D59 D(13,11,14,15) 0.0724 -DE/DX = 0.0 ! ! D60 D(13,11,14,16) -116.4668 -DE/DX = 0.0 ! ! D61 D(13,11,14,19) 123.826 -DE/DX = 0.0 ! ! D62 D(17,11,14,15) -123.6942 -DE/DX = 0.0 ! ! D63 D(17,11,14,16) 119.7667 -DE/DX = 0.0 ! ! D64 D(17,11,14,19) 0.0595 -DE/DX = 0.0 ! ! D65 D(12,11,17,1) 87.9479 -DE/DX = 0.0 ! ! D66 D(12,11,17,7) -169.3915 -DE/DX = 0.0 ! ! D67 D(12,11,17,18) -66.842 -DE/DX = 0.0 ! ! D68 D(13,11,17,1) -157.6212 -DE/DX = 0.0 ! ! D69 D(13,11,17,7) -54.9605 -DE/DX = 0.0 ! ! D70 D(13,11,17,18) 47.589 -DE/DX = 0.0 ! ! D71 D(14,11,17,1) -32.6635 -DE/DX = 0.0 ! ! D72 D(14,11,17,7) 69.9972 -DE/DX = 0.0 ! ! D73 D(14,11,17,18) 172.5467 -DE/DX = 0.0 ! ! D74 D(11,14,19,2) 32.5665 -DE/DX = 0.0 ! ! D75 D(11,14,19,9) -70.051 -DE/DX = 0.0 ! ! D76 D(11,14,19,20) -172.6004 -DE/DX = 0.0 ! ! D77 D(15,14,19,2) 157.5164 -DE/DX = 0.0 ! ! D78 D(15,14,19,9) 54.8989 -DE/DX = 0.0 ! ! D79 D(15,14,19,20) -47.6505 -DE/DX = 0.0 ! ! D80 D(16,14,19,2) -88.0546 -DE/DX = 0.0 ! ! D81 D(16,14,19,9) 169.3279 -DE/DX = 0.0 ! ! 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RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 9 minutes 37.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:01:43 2018.