Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7364. 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 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Labs Year 3\Transition States\Exercise 2\endo\endo ts 631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=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=101,11=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=101,11=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 -0.83591 -0.85139 0. C 0.94158 -1.54019 -1.28944 C 0.94146 -0.16189 -1.28927 H -0.68896 -0.85147 1.08786 H 1.33019 -2.28512 -1.95413 H 1.32927 0.58342 -1.95405 H -1.87518 -0.8516 -0.35157 O -0.16816 -2.01613 -0.55886 O -0.16849 0.31358 -0.55854 C 2.59303 0.51471 -0.00299 C 2.16672 -0.13598 1.12336 C 2.16648 -1.56652 1.1231 C 2.59306 -2.21711 -0.00322 C 3.65737 -1.62204 -0.89199 C 3.6569 -0.08027 -0.89246 H 2.43628 1.58711 -0.11864 H 1.65825 0.39068 1.92581 H 1.65714 -2.09331 1.92496 H 2.4362 -3.28945 -0.11919 H 4.63995 -1.98642 -0.52021 H 3.57464 0.30421 -1.92612 H 3.57689 -2.0073 -1.92553 H 4.63957 0.28495 -0.52198 Add virtual bond connecting atoms C10 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C10 and H6 Dist= 4.39D+00. Add virtual bond connecting atoms C13 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and H5 Dist= 4.39D+00. Add virtual bond connecting atoms H21 and H6 Dist= 4.28D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0977 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0971 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4542 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4542 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3783 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0713 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.4113 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0714 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.4114 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.2 calculate D2E/DX2 analytically ! ! R12 R(5,13) 2.325 calculate D2E/DX2 analytically ! ! R13 R(6,10) 2.3256 calculate D2E/DX2 analytically ! ! R14 R(6,21) 2.2628 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3689 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.509 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.4305 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0862 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3689 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.0862 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.5089 calculate D2E/DX2 analytically ! ! R23 R(13,19) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5418 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.112 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.1059 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.1059 calculate D2E/DX2 analytically ! ! R28 R(15,23) 1.1119 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.3835 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.6211 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.6176 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.1595 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.1704 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4563 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 134.062 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 109.7004 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 107.9198 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 111.834 calculate D2E/DX2 analytically ! ! A11 A(8,2,13) 100.5944 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 134.072 calculate D2E/DX2 analytically ! ! A13 A(2,3,9) 109.6948 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 107.9117 calculate D2E/DX2 analytically ! ! A15 A(6,3,9) 111.8124 calculate D2E/DX2 analytically ! ! A16 A(9,3,10) 100.6065 calculate D2E/DX2 analytically ! ! A17 A(3,6,21) 105.4079 calculate D2E/DX2 analytically ! ! A18 A(10,6,21) 56.412 calculate D2E/DX2 analytically ! ! A19 A(1,8,2) 106.852 calculate D2E/DX2 analytically ! ! A20 A(1,9,3) 106.8535 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 95.8024 calculate D2E/DX2 analytically ! ! A22 A(3,10,15) 93.6336 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 97.6193 calculate D2E/DX2 analytically ! ! A24 A(6,10,11) 122.3519 calculate D2E/DX2 analytically ! ! A25 A(6,10,15) 84.2753 calculate D2E/DX2 analytically ! ! A26 A(6,10,16) 78.683 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 121.1422 calculate D2E/DX2 analytically ! ! A28 A(11,10,16) 120.6781 calculate D2E/DX2 analytically ! ! A29 A(15,10,16) 115.2647 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 118.376 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 121.5459 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 119.0072 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 118.3836 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.007 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 121.535 calculate D2E/DX2 analytically ! ! A36 A(2,13,12) 95.7896 calculate D2E/DX2 analytically ! ! A37 A(2,13,14) 93.6566 calculate D2E/DX2 analytically ! ! A38 A(2,13,19) 97.6131 calculate D2E/DX2 analytically ! ! A39 A(5,13,12) 122.3474 calculate D2E/DX2 analytically ! ! A40 A(5,13,14) 84.2847 calculate D2E/DX2 analytically ! ! A41 A(5,13,19) 78.6834 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 121.1324 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 120.6838 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 115.2676 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 113.2248 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 107.2844 calculate D2E/DX2 analytically ! ! A47 A(13,14,22) 111.2075 calculate D2E/DX2 analytically ! ! A48 A(15,14,20) 109.1513 calculate D2E/DX2 analytically ! ! A49 A(15,14,22) 110.3678 calculate D2E/DX2 analytically ! ! A50 A(20,14,22) 105.225 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 113.2243 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 111.1878 calculate D2E/DX2 analytically ! ! A53 A(10,15,23) 107.2883 calculate D2E/DX2 analytically ! ! A54 A(14,15,21) 110.3626 calculate D2E/DX2 analytically ! ! A55 A(14,15,23) 109.1532 calculate D2E/DX2 analytically ! ! A56 A(21,15,23) 105.2469 calculate D2E/DX2 analytically ! ! A57 A(6,21,15) 97.3679 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -110.3364 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 122.505 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) 6.459 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 110.3376 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -122.4988 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) -6.46 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0537 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 153.6703 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,10) -97.597 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,6) -153.6184 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) -0.0018 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,10) 108.7309 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,6) 97.6565 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,9) -108.7269 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,10) 0.0058 calculate D2E/DX2 analytically ! ! D16 D(3,2,8,1) -4.1004 calculate D2E/DX2 analytically ! ! D17 D(5,2,8,1) -164.0207 calculate D2E/DX2 analytically ! ! D18 D(13,2,8,1) 109.4436 calculate D2E/DX2 analytically ! ! D19 D(3,2,13,12) 57.6567 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,14) -64.1603 calculate D2E/DX2 analytically ! ! D21 D(3,2,13,19) 179.7318 calculate D2E/DX2 analytically ! ! D22 D(8,2,13,12) -57.2358 calculate D2E/DX2 analytically ! ! D23 D(8,2,13,14) -179.0528 calculate D2E/DX2 analytically ! ! D24 D(8,2,13,19) 64.8393 calculate D2E/DX2 analytically ! ! D25 D(2,3,6,21) -63.5718 calculate D2E/DX2 analytically ! ! D26 D(9,3,6,21) 143.2131 calculate D2E/DX2 analytically ! ! D27 D(2,3,9,1) 4.1035 calculate D2E/DX2 analytically ! ! D28 D(6,3,9,1) 163.9895 calculate D2E/DX2 analytically ! ! D29 D(10,3,9,1) -109.4352 calculate D2E/DX2 analytically ! ! D30 D(2,3,10,11) -57.6663 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,15) 64.1587 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,16) -179.7396 calculate D2E/DX2 analytically ! ! D33 D(9,3,10,11) 57.2225 calculate D2E/DX2 analytically ! ! D34 D(9,3,10,15) 179.0475 calculate D2E/DX2 analytically ! ! D35 D(9,3,10,16) -64.8508 calculate D2E/DX2 analytically ! ! D36 D(21,6,10,11) -139.6425 calculate D2E/DX2 analytically ! ! D37 D(21,6,10,15) -16.1549 calculate D2E/DX2 analytically ! ! D38 D(21,6,10,16) 101.0715 calculate D2E/DX2 analytically ! ! D39 D(3,6,21,15) -29.8859 calculate D2E/DX2 analytically ! ! D40 D(10,6,21,15) 22.3888 calculate D2E/DX2 analytically ! ! D41 D(3,10,11,12) 66.0147 calculate D2E/DX2 analytically ! ! D42 D(3,10,11,17) -102.0315 calculate D2E/DX2 analytically ! ! D43 D(6,10,11,12) 72.3778 calculate D2E/DX2 analytically ! ! D44 D(6,10,11,17) -95.6684 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,12) -31.7919 calculate D2E/DX2 analytically ! ! D46 D(15,10,11,17) 160.1618 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,12) 168.4446 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,17) 0.3984 calculate D2E/DX2 analytically ! ! D49 D(3,10,15,14) -68.7682 calculate D2E/DX2 analytically ! ! D50 D(3,10,15,21) 56.1514 calculate D2E/DX2 analytically ! ! D51 D(3,10,15,23) 170.736 calculate D2E/DX2 analytically ! ! D52 D(6,10,15,14) -94.3466 calculate D2E/DX2 analytically ! ! D53 D(6,10,15,21) 30.573 calculate D2E/DX2 analytically ! ! D54 D(6,10,15,23) 145.1577 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 30.249 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) 155.1686 calculate D2E/DX2 analytically ! ! D57 D(11,10,15,23) -90.2468 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -168.9563 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) -44.0367 calculate D2E/DX2 analytically ! ! D60 D(16,10,15,23) 70.548 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) 0.0267 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) -168.3083 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,13) 168.3826 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,18) 0.0476 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,2) -66.0434 calculate D2E/DX2 analytically ! ! D66 D(11,12,13,5) -72.3909 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,14) 31.7807 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,19) -168.4592 calculate D2E/DX2 analytically ! ! D69 D(18,12,13,2) 101.9829 calculate D2E/DX2 analytically ! ! D70 D(18,12,13,5) 95.6354 calculate D2E/DX2 analytically ! ! D71 D(18,12,13,14) -160.193 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,19) -0.4329 calculate D2E/DX2 analytically ! ! D73 D(2,13,14,15) 68.6924 calculate D2E/DX2 analytically ! ! D74 D(2,13,14,20) -170.8167 calculate D2E/DX2 analytically ! ! D75 D(2,13,14,22) -56.2502 calculate D2E/DX2 analytically ! ! D76 D(5,13,14,15) 94.271 calculate D2E/DX2 analytically ! ! D77 D(5,13,14,20) -145.2381 calculate D2E/DX2 analytically ! ! D78 D(5,13,14,22) -30.6716 calculate D2E/DX2 analytically ! ! D79 D(12,13,14,15) -30.3224 calculate D2E/DX2 analytically ! ! D80 D(12,13,14,20) 90.1685 calculate D2E/DX2 analytically ! ! D81 D(12,13,14,22) -155.265 calculate D2E/DX2 analytically ! ! D82 D(19,13,14,15) 168.8853 calculate D2E/DX2 analytically ! ! D83 D(19,13,14,20) -70.6238 calculate D2E/DX2 analytically ! ! D84 D(19,13,14,22) 43.9427 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,10) 0.0549 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,21) -125.3095 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,23) 119.4857 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,10) -119.3699 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,21) 115.2657 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,23) 0.0609 calculate D2E/DX2 analytically ! ! D91 D(22,14,15,10) 125.4499 calculate D2E/DX2 analytically ! ! D92 D(22,14,15,21) 0.0855 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,23) -115.1194 calculate D2E/DX2 analytically ! ! D94 D(10,15,21,6) -31.6324 calculate D2E/DX2 analytically ! ! D95 D(14,15,21,6) 94.8789 calculate D2E/DX2 analytically ! ! D96 D(23,15,21,6) -147.4821 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835913 -0.851393 0.000000 2 6 0 0.941578 -1.540191 -1.289442 3 6 0 0.941460 -0.161885 -1.289274 4 1 0 -0.688956 -0.851470 1.087857 5 1 0 1.330194 -2.285118 -1.954128 6 1 0 1.329270 0.583423 -1.954047 7 1 0 -1.875182 -0.851604 -0.351572 8 8 0 -0.168155 -2.016128 -0.558860 9 8 0 -0.168486 0.313583 -0.558539 10 6 0 2.593034 0.514711 -0.002992 11 6 0 2.166724 -0.135984 1.123355 12 6 0 2.166478 -1.566518 1.123095 13 6 0 2.593063 -2.217113 -0.003218 14 6 0 3.657373 -1.622039 -0.891990 15 6 0 3.656902 -0.080267 -0.892460 16 1 0 2.436280 1.587111 -0.118639 17 1 0 1.658248 0.390682 1.925806 18 1 0 1.657138 -2.093314 1.924959 19 1 0 2.436205 -3.289446 -0.119188 20 1 0 4.639950 -1.986418 -0.520214 21 1 0 3.574641 0.304206 -1.926122 22 1 0 3.576890 -2.007295 -1.925528 23 1 0 4.639569 0.284948 -0.521981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301429 0.000000 3 C 2.301457 1.378306 0.000000 4 H 1.097738 2.963870 2.963872 0.000000 5 H 3.250570 1.071329 2.258598 3.922497 0.000000 6 H 3.250387 2.258703 1.071356 3.922414 2.868541 7 H 1.097125 3.047604 3.047699 1.865231 3.859739 8 O 1.454246 1.411302 2.281001 2.083108 2.064989 9 O 1.454164 2.280995 1.411391 2.082992 3.308619 10 C 3.691060 2.933408 2.200000 3.718583 3.638783 11 C 3.284747 3.048667 2.706053 2.944162 3.845707 12 C 3.284372 2.705810 3.048473 2.943814 3.268801 13 C 3.690945 2.200000 2.933546 3.718477 2.324976 14 C 4.645338 2.745944 3.109030 4.837783 2.642645 15 C 4.645052 3.108369 2.745496 4.837653 3.376696 16 H 4.082600 3.658542 2.581445 4.143599 4.425675 17 H 3.387081 3.818338 3.340038 2.784684 4.724554 18 H 3.385726 3.339213 3.817579 2.783356 3.897563 19 H 4.082287 2.581336 3.658552 4.143346 2.366208 20 H 5.616403 3.803786 4.195140 5.680778 3.619367 21 H 4.949580 3.277222 2.748901 5.347702 3.426795 22 H 4.951424 2.750938 3.279611 5.349193 2.263989 23 H 5.616461 4.194671 3.803210 5.681215 4.428120 6 7 8 9 10 6 H 0.000000 7 H 3.859500 0.000000 8 O 3.308549 2.076783 0.000000 9 O 2.064832 2.076850 2.329711 0.000000 10 C 2.325605 4.685433 3.786595 2.824018 0.000000 11 C 3.269446 4.361711 3.437506 2.912745 1.368869 12 C 3.846033 4.361280 2.912324 3.437256 2.404483 13 C 3.639493 4.685209 2.823731 3.786681 2.731824 14 C 3.378179 5.612022 3.860174 4.300584 2.547319 15 C 2.642976 5.611726 4.299989 3.860080 1.508962 16 H 2.366766 4.958860 4.467685 2.932608 1.089949 17 H 3.898543 4.383475 3.911783 3.084619 2.146968 18 H 4.724310 4.381977 3.083344 3.910731 3.375602 19 H 4.426187 4.958340 2.932122 4.467579 3.809161 20 H 4.429510 6.615375 4.808352 5.330341 3.273077 21 H 2.262837 5.789272 4.611060 3.985144 2.169399 22 H 3.429931 5.791204 3.986630 4.613347 3.320336 23 H 3.619113 6.615344 5.330152 4.808279 2.123781 11 12 13 14 15 11 C 0.000000 12 C 1.430534 0.000000 13 C 2.404585 1.368879 0.000000 14 C 2.914105 2.507273 1.508902 0.000000 15 C 2.507438 2.914235 2.547276 1.541772 0.000000 16 H 2.141090 3.400011 3.809202 3.519628 2.206551 17 H 1.086210 2.175609 3.375738 3.998440 3.486981 18 H 2.175635 1.086245 2.146893 3.486867 3.998658 19 H 3.400126 2.141145 1.089932 2.206518 3.519500 20 H 3.498896 2.999141 2.123735 1.111956 2.176778 21 H 3.387522 3.844510 3.319353 2.187851 1.105913 22 H 3.845265 3.387868 2.169612 1.105939 2.187937 23 H 2.999879 3.500054 3.273776 2.176744 1.111877 16 17 18 19 20 16 H 0.000000 17 H 2.493297 0.000000 18 H 4.281225 2.483996 0.000000 19 H 4.876557 4.281420 2.493234 0.000000 20 H 4.217527 4.530360 3.858428 2.591369 0.000000 21 H 2.491727 4.303184 4.925012 4.180357 2.891093 22 H 4.181578 4.925876 4.303382 2.491573 1.762226 23 H 2.590906 3.858901 4.531947 4.218216 2.271367 21 22 23 21 H 0.000000 22 H 2.311502 0.000000 23 H 1.762400 2.890261 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 -2.412807 -0.000189 0.318653 2 6 0 -0.635316 -0.688987 -0.970789 3 6 0 -0.635434 0.689319 -0.970621 4 1 0 -2.265850 -0.000266 1.406510 5 1 0 -0.246700 -1.433914 -1.635475 6 1 0 -0.247624 1.434627 -1.635394 7 1 0 -3.452076 -0.000400 -0.032919 8 8 0 -1.745049 -1.164924 -0.240207 9 8 0 -1.745380 1.164787 -0.239886 10 6 0 1.016140 1.365915 0.315661 11 6 0 0.589830 0.715220 1.442008 12 6 0 0.589584 -0.715314 1.441748 13 6 0 1.016169 -1.365909 0.315435 14 6 0 2.080479 -0.770835 -0.573337 15 6 0 2.080008 0.770937 -0.573807 16 1 0 0.859386 2.438315 0.200014 17 1 0 0.081354 1.241886 2.244459 18 1 0 0.080244 -1.242110 2.243612 19 1 0 0.859311 -2.438242 0.199465 20 1 0 3.063056 -1.135214 -0.201561 21 1 0 1.997747 1.155410 -1.607469 22 1 0 1.999996 -1.156091 -1.606875 23 1 0 3.062675 1.136152 -0.203328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9506649 1.0792127 0.9899428 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.559544556722 -0.000357320523 0.602166878377 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 -4.559544556722 -0.000357320523 0.602166878377 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 -4.559544556722 -0.000357320523 0.602166878377 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.559544556722 -0.000357320523 0.602166878377 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.200573310146 -1.301996764872 -1.834525365863 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 -1.200573310146 -1.301996764872 -1.834525365863 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 -1.200573310146 -1.301996764872 -1.834525365863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.200573310146 -1.301996764872 -1.834525365863 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.200796403698 1.302624102432 -1.834207891873 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.200796403698 1.302624102432 -1.834207891873 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.200796403698 1.302624102432 -1.834207891873 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.200796403698 1.302624102432 -1.834207891873 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.281836073406 -0.000502818148 2.657918680120 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.281836073406 -0.000502818148 2.657918680120 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 48 - 50 -4.281836073406 -0.000502818148 2.657918680120 0.1100000000D+01 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 51 - 51 -0.466195442070 -2.709704754014 -3.090599870227 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 17 S 1 bf 52 - 52 -0.466195442070 -2.709704754014 -3.090599870227 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 18 P 1 bf 53 - 55 -0.466195442070 -2.709704754014 -3.090599870227 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 -0.467941769352 2.711052136869 -3.090446802410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 -0.467941769352 2.711052136869 -3.090446802410 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 -0.467941769352 2.711052136869 -3.090446802410 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 61 - 61 -6.523478345104 -0.000756132565 -0.062207917614 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 62 - 62 -6.523478345104 -0.000756132565 -0.062207917614 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 P 1 bf 63 - 65 -6.523478345104 -0.000756132565 -0.062207917614 0.1100000000D+01 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 66 - 66 -3.297664724214 -2.201387436619 -0.453925468248 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 O8 Shell 26 SP 3 bf 67 - 70 -3.297664724214 -2.201387436619 -0.453925468248 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 O8 Shell 27 SP 1 bf 71 - 74 -3.297664724214 -2.201387436619 -0.453925468248 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 75 - 80 -3.297664724214 -2.201387436619 -0.453925468248 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 -3.298290402511 2.201128322127 -0.453318866159 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 O9 Shell 30 SP 3 bf 82 - 85 -3.298290402511 2.201128322127 -0.453318866159 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 O9 Shell 31 SP 1 bf 86 - 89 -3.298290402511 2.201128322127 -0.453318866159 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 -3.298290402511 2.201128322127 -0.453318866159 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 96 - 96 1.920226092526 2.581205371897 0.596512817787 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 C10 Shell 34 SP 3 bf 97 - 100 1.920226092526 2.581205371897 0.596512817787 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 C10 Shell 35 SP 1 bf 101 - 104 1.920226092526 2.581205371897 0.596512817787 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 105 - 110 1.920226092526 2.581205371897 0.596512817787 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 111 - 111 1.114616994796 1.351569993113 2.725000178385 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 38 SP 3 bf 112 - 115 1.114616994796 1.351569993113 2.725000178385 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 39 SP 1 bf 116 - 119 1.114616994796 1.351569993113 2.725000178385 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 120 - 125 1.114616994796 1.351569993113 2.725000178385 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 41 S 6 bf 126 - 126 1.114152232048 -1.351747490687 2.724508849590 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 42 SP 3 bf 127 - 130 1.114152232048 -1.351747490687 2.724508849590 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 43 SP 1 bf 131 - 134 1.114152232048 -1.351747490687 2.724508849590 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 44 D 1 bf 135 - 140 1.114152232048 -1.351747490687 2.724508849590 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 45 S 6 bf 141 - 141 1.920281104418 -2.581193831345 0.596085739681 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 C13 Shell 46 SP 3 bf 142 - 145 1.920281104418 -2.581193831345 0.596085739681 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 C13 Shell 47 SP 1 bf 146 - 149 1.920281104418 -2.581193831345 0.596085739681 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 48 D 1 bf 150 - 155 1.920281104418 -2.581193831345 0.596085739681 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 49 S 6 bf 156 - 156 3.931535479201 -1.456666860794 -1.083449934896 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 50 SP 3 bf 157 - 160 3.931535479201 -1.456666860794 -1.083449934896 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 51 SP 1 bf 161 - 164 3.931535479201 -1.456666860794 -1.083449934896 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 52 D 1 bf 165 - 170 3.931535479201 -1.456666860794 -1.083449934896 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 53 S 6 bf 171 - 171 3.930645299768 1.456859978521 -1.084338106178 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 54 SP 3 bf 172 - 175 3.930645299768 1.456859978521 -1.084338106178 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 55 SP 1 bf 176 - 179 3.930645299768 1.456859978521 -1.084338106178 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 56 D 1 bf 180 - 185 3.930645299768 1.456859978521 -1.084338106178 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 57 S 3 bf 186 - 186 1.624003879920 4.607747664763 0.377971659698 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 58 S 1 bf 187 - 187 1.624003879920 4.607747664763 0.377971659698 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 59 P 1 bf 188 - 190 1.624003879920 4.607747664763 0.377971659698 0.1100000000D+01 0.1000000000D+01 Atom H17 Shell 60 S 3 bf 191 - 191 0.153736569197 2.346824457559 4.241412803445 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 61 S 1 bf 192 - 192 0.153736569197 2.346824457559 4.241412803445 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 62 P 1 bf 193 - 195 0.153736569197 2.346824457559 4.241412803445 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 63 S 3 bf 196 - 196 0.151639163988 -2.347247697710 4.239812205410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 64 S 1 bf 197 - 197 0.151639163988 -2.347247697710 4.239812205410 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 65 P 1 bf 198 - 200 0.151639163988 -2.347247697710 4.239812205410 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 66 S 3 bf 201 - 201 1.623862525032 -4.607609536650 0.376934200051 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 67 S 1 bf 202 - 202 1.623862525032 -4.607609536650 0.376934200051 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 68 P 1 bf 203 - 205 1.623862525032 -4.607609536650 0.376934200051 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 69 S 3 bf 206 - 206 5.788336941662 -2.145243303896 -0.380895112116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 70 S 1 bf 207 - 207 5.788336941662 -2.145243303896 -0.380895112116 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 71 P 1 bf 208 - 210 5.788336941662 -2.145243303896 -0.380895112116 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 72 S 3 bf 211 - 211 3.775194508819 2.183408647691 -3.037676200149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 73 S 1 bf 212 - 212 3.775194508819 2.183408647691 -3.037676200149 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 74 P 1 bf 213 - 215 3.775194508819 2.183408647691 -3.037676200149 0.1100000000D+01 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 3.779444680440 -2.184695198027 -3.036553702826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 3.779444680440 -2.184695198027 -3.036553702826 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 3.779444680440 -2.184695198027 -3.036553702826 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 5.787616781540 2.147016383622 -0.384234258193 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 5.787616781540 2.147016383622 -0.384234258193 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 5.787616781540 2.147016383622 -0.384234258193 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.2427282378 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= 225 RedAO= T EigKep= 8.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329172976. 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) = -500.496532619 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.58D-01 2.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.98D-02 5.14D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.61D-04 4.18D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.55D-06 2.18D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.41D-09 9.75D-06. 49 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.57D-12 3.26D-07. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 5.18D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 383 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16451 -19.16449 -10.28755 -10.23907 -10.23845 Alpha occ. eigenvalues -- -10.18862 -10.18842 -10.18561 -10.18559 -10.16886 Alpha occ. eigenvalues -- -10.16843 -1.08261 -0.99319 -0.83736 -0.75853 Alpha occ. eigenvalues -- -0.73809 -0.73659 -0.63940 -0.60987 -0.60612 Alpha occ. eigenvalues -- -0.58777 -0.52899 -0.50034 -0.49209 -0.47195 Alpha occ. eigenvalues -- -0.45549 -0.44272 -0.42499 -0.41343 -0.40172 Alpha occ. eigenvalues -- -0.39088 -0.38259 -0.35843 -0.35826 -0.34210 Alpha occ. eigenvalues -- -0.33199 -0.32572 -0.31838 -0.27398 -0.19790 Alpha occ. eigenvalues -- -0.18448 Alpha virt. eigenvalues -- -0.00013 0.02409 0.07631 0.09988 0.10431 Alpha virt. eigenvalues -- 0.11063 0.12698 0.13616 0.13775 0.14467 Alpha virt. eigenvalues -- 0.16440 0.17088 0.17671 0.18580 0.19279 Alpha virt. eigenvalues -- 0.20117 0.20855 0.24126 0.24345 0.24616 Alpha virt. eigenvalues -- 0.30154 0.32400 0.32923 0.37158 0.43566 Alpha virt. eigenvalues -- 0.46167 0.48789 0.49157 0.50327 0.52201 Alpha virt. eigenvalues -- 0.53479 0.53610 0.56182 0.56478 0.57526 Alpha virt. eigenvalues -- 0.57987 0.60659 0.64387 0.64733 0.65907 Alpha virt. eigenvalues -- 0.68759 0.69357 0.71556 0.74053 0.76040 Alpha virt. eigenvalues -- 0.76654 0.79347 0.80446 0.81717 0.82380 Alpha virt. eigenvalues -- 0.83169 0.83377 0.84459 0.84796 0.86929 Alpha virt. eigenvalues -- 0.87034 0.88163 0.88203 0.89372 0.92345 Alpha virt. eigenvalues -- 0.92678 0.92814 0.95641 0.96046 1.02464 Alpha virt. eigenvalues -- 1.05809 1.06283 1.10497 1.12424 1.13703 Alpha virt. eigenvalues -- 1.18259 1.19917 1.20556 1.23818 1.30133 Alpha virt. eigenvalues -- 1.30700 1.34374 1.35441 1.36454 1.40392 Alpha virt. eigenvalues -- 1.41001 1.44264 1.47903 1.55813 1.59234 Alpha virt. eigenvalues -- 1.60008 1.61336 1.65545 1.67898 1.68097 Alpha virt. eigenvalues -- 1.71003 1.71388 1.75905 1.81363 1.84428 Alpha virt. eigenvalues -- 1.84828 1.87906 1.87951 1.90908 1.91351 Alpha virt. eigenvalues -- 1.91664 1.93068 1.94116 1.95193 1.96104 Alpha virt. eigenvalues -- 1.98801 2.01218 2.01380 2.03046 2.04882 Alpha virt. eigenvalues -- 2.05181 2.07976 2.10566 2.12848 2.18253 Alpha virt. eigenvalues -- 2.19796 2.25109 2.25144 2.26745 2.27596 Alpha virt. eigenvalues -- 2.30695 2.32322 2.34095 2.36878 2.39267 Alpha virt. eigenvalues -- 2.39379 2.41846 2.42114 2.44943 2.45879 Alpha virt. eigenvalues -- 2.47105 2.48232 2.48739 2.51385 2.53500 Alpha virt. eigenvalues -- 2.55296 2.57189 2.58675 2.58842 2.59390 Alpha virt. eigenvalues -- 2.60685 2.60935 2.63664 2.70039 2.72775 Alpha virt. eigenvalues -- 2.73465 2.75491 2.76396 2.77476 2.78507 Alpha virt. eigenvalues -- 2.79289 2.84444 2.85690 2.88890 2.92822 Alpha virt. eigenvalues -- 2.97703 2.97828 3.07318 3.11327 3.12481 Alpha virt. eigenvalues -- 3.21628 3.26343 3.26406 3.28158 3.28797 Alpha virt. eigenvalues -- 3.32248 3.34097 3.38420 3.39518 3.48338 Alpha virt. eigenvalues -- 3.52379 3.73943 3.77777 4.07663 4.22884 Alpha virt. eigenvalues -- 4.26445 4.37886 4.42078 4.53099 4.54381 Alpha virt. eigenvalues -- 4.59615 4.69173 4.83342 5.05590 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16451 -19.16449 -10.28755 -10.23907 -10.23845 1 1 C 1S 0.00002 0.00002 0.99310 0.00001 0.00000 2 2S 0.00014 0.00019 0.04846 -0.00065 -0.00001 3 2PX 0.00010 0.00013 0.00073 0.00006 0.00000 4 2PY -0.00032 0.00025 0.00000 0.00000 -0.00012 5 2PZ -0.00010 -0.00012 -0.00053 -0.00008 0.00000 6 3S -0.00159 -0.00209 -0.01422 0.00297 0.00003 7 3PX -0.00036 -0.00047 -0.00112 0.00145 0.00001 8 3PY 0.00082 -0.00062 0.00000 0.00000 -0.00024 9 3PZ 0.00034 0.00044 0.00026 -0.00076 -0.00001 10 4XX 0.00012 0.00015 -0.00857 0.00009 0.00000 11 4YY 0.00027 0.00035 -0.00874 0.00000 0.00000 12 4ZZ 0.00011 0.00014 -0.00862 -0.00003 0.00000 13 4XY -0.00014 0.00011 0.00000 0.00000 0.00000 14 4XZ -0.00005 -0.00006 0.00005 -0.00018 0.00000 15 4YZ 0.00014 -0.00010 0.00000 0.00000 -0.00001 16 2 C 1S 0.00000 0.00000 -0.00014 0.70862 -0.69583 17 2S 0.00021 0.00012 -0.00043 0.03503 -0.03553 18 2PX -0.00026 0.00000 -0.00001 -0.00029 0.00024 19 2PY -0.00017 -0.00004 -0.00014 -0.00029 -0.00010 20 2PZ 0.00016 0.00000 0.00000 0.00056 -0.00062 21 3S -0.00195 -0.00026 0.00098 -0.00804 0.02126 22 3PX 0.00117 -0.00035 -0.00076 -0.00015 -0.00032 23 3PY 0.00083 0.00009 0.00053 0.00067 0.00566 24 3PZ -0.00081 0.00029 0.00075 -0.00114 0.00372 25 4XX 0.00014 -0.00002 0.00006 -0.00640 0.00598 26 4YY 0.00013 -0.00011 -0.00003 -0.00637 0.00552 27 4ZZ 0.00008 -0.00003 -0.00006 -0.00638 0.00593 28 4XY 0.00008 0.00005 -0.00004 0.00004 0.00011 29 4XZ -0.00009 0.00002 -0.00016 -0.00019 0.00018 30 4YZ -0.00004 -0.00005 0.00000 0.00015 -0.00011 31 3 C 1S 0.00000 0.00000 -0.00014 0.69544 0.70900 32 2S 0.00006 0.00023 -0.00043 0.03436 0.03618 33 2PX 0.00007 -0.00025 -0.00001 -0.00028 -0.00024 34 2PY 0.00000 0.00017 0.00014 0.00030 -0.00010 35 2PZ -0.00004 0.00016 0.00000 0.00055 0.00063 36 3S 0.00027 -0.00195 0.00098 -0.00764 -0.02141 37 3PX -0.00064 0.00104 -0.00076 -0.00015 0.00031 38 3PY 0.00014 -0.00082 -0.00053 -0.00078 0.00565 39 3PZ 0.00049 -0.00071 0.00075 -0.00107 -0.00374 40 4XX -0.00006 0.00013 0.00006 -0.00629 -0.00610 41 4YY -0.00014 0.00010 -0.00003 -0.00626 -0.00564 42 4ZZ -0.00005 0.00007 -0.00006 -0.00627 -0.00605 43 4XY -0.00003 -0.00009 0.00004 -0.00005 0.00011 44 4XZ 0.00004 -0.00008 -0.00016 -0.00018 -0.00019 45 4YZ 0.00004 0.00005 0.00000 -0.00014 -0.00011 46 4 H 1S 0.00007 0.00010 -0.00009 -0.00014 0.00000 47 2S 0.00000 0.00000 0.00281 -0.00026 0.00000 48 3PX -0.00001 -0.00001 0.00009 -0.00012 0.00000 49 3PY 0.00002 -0.00002 0.00000 0.00000 0.00000 50 3PZ 0.00005 0.00006 0.00006 0.00004 0.00000 51 5 H 1S 0.00007 0.00010 0.00006 -0.00027 0.00021 52 2S 0.00006 0.00015 0.00037 0.00151 -0.00022 53 3PX 0.00001 0.00001 0.00002 0.00008 -0.00018 54 3PY -0.00005 0.00003 0.00001 -0.00010 0.00006 55 3PZ -0.00003 0.00002 -0.00001 -0.00005 0.00016 56 6 H 1S 0.00008 0.00009 0.00006 -0.00027 -0.00022 57 2S 0.00013 0.00010 0.00037 0.00150 0.00024 58 3PX 0.00001 0.00001 0.00002 0.00007 0.00018 59 3PY -0.00004 0.00004 -0.00001 0.00010 0.00006 60 3PZ 0.00003 -0.00002 -0.00001 -0.00004 -0.00016 61 7 H 1S 0.00008 0.00011 -0.00024 -0.00010 0.00000 62 2S 0.00003 0.00004 0.00233 0.00011 0.00000 63 3PX -0.00004 -0.00006 -0.00010 -0.00005 0.00000 64 3PY 0.00003 -0.00002 0.00000 0.00000 0.00002 65 3PZ 0.00000 0.00000 -0.00008 0.00008 0.00000 66 8 O 1S 0.98383 0.13257 -0.00008 -0.00003 0.00014 67 2S 0.02550 0.00350 -0.00008 0.00006 0.00039 68 2PX 0.00022 0.00003 0.00008 -0.00007 0.00003 69 2PY 0.00086 0.00010 0.00000 0.00004 0.00004 70 2PZ -0.00011 0.00000 -0.00006 0.00006 0.00000 71 3S 0.01288 0.00154 0.00173 0.00029 -0.00398 72 3PX 0.00041 -0.00005 -0.00059 0.00046 -0.00065 73 3PY 0.00033 0.00014 -0.00010 -0.00064 -0.00053 74 3PZ -0.00017 0.00000 0.00045 -0.00022 -0.00006 75 4XX -0.00811 -0.00107 -0.00019 -0.00016 0.00037 76 4YY -0.00819 -0.00113 -0.00052 -0.00003 0.00038 77 4ZZ -0.00811 -0.00106 -0.00006 -0.00006 0.00033 78 4XY 0.00001 -0.00001 0.00018 -0.00008 0.00015 79 4XZ 0.00003 0.00003 0.00018 0.00029 -0.00035 80 4YZ -0.00001 0.00000 -0.00017 0.00006 -0.00013 81 9 O 1S -0.13256 0.98383 -0.00008 -0.00003 -0.00014 82 2S -0.00337 0.02551 -0.00008 0.00007 -0.00039 83 2PX -0.00003 0.00022 0.00008 -0.00007 -0.00003 84 2PY 0.00013 -0.00086 0.00000 -0.00004 0.00004 85 2PZ 0.00003 -0.00011 -0.00006 0.00006 0.00000 86 3S -0.00192 0.01283 0.00173 0.00021 0.00399 87 3PX -0.00016 0.00038 -0.00059 0.00044 0.00066 88 3PY -0.00005 -0.00036 0.00010 0.00065 -0.00051 89 3PZ 0.00005 -0.00016 0.00045 -0.00022 0.00005 90 4XX 0.00112 -0.00811 -0.00019 -0.00015 -0.00038 91 4YY 0.00108 -0.00820 -0.00052 -0.00002 -0.00038 92 4ZZ 0.00112 -0.00810 -0.00006 -0.00006 -0.00033 93 4XY 0.00001 -0.00001 -0.00018 0.00007 0.00015 94 4XZ 0.00002 0.00004 0.00018 0.00029 0.00036 95 4YZ 0.00000 0.00001 0.00017 -0.00005 -0.00013 96 10 C 1S 0.00000 -0.00001 0.00005 -0.00010 -0.00024 97 2S 0.00003 -0.00011 0.00016 -0.00047 -0.00103 98 2PX 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20 H 1S 0.52871 207 2S 0.35373 208 3PX 0.00616 209 3PY 0.00270 210 3PZ 0.00290 211 21 H 1S 0.53479 212 2S 0.36760 213 3PX 0.00234 214 3PY 0.00273 215 3PZ 0.00659 216 22 H 1S 0.53477 217 2S 0.36761 218 3PX 0.00234 219 3PY 0.00273 220 3PZ 0.00659 221 23 H 1S 0.52874 222 2S 0.35372 223 3PX 0.00616 224 3PY 0.00270 225 3PZ 0.00289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.549395 -0.051272 -0.051294 0.372020 0.005537 0.005537 2 C -0.051272 4.864433 0.508198 0.004123 0.384810 -0.040885 3 C -0.051294 0.508198 4.864529 0.004124 -0.040896 0.384793 4 H 0.372020 0.004123 0.004124 0.657153 -0.000319 -0.000319 5 H 0.005537 0.384810 -0.040896 -0.000319 0.583611 -0.000979 6 H 0.005537 -0.040885 0.384793 -0.000319 -0.000979 0.583606 7 H 0.366448 0.004050 0.004051 -0.062205 0.000016 0.000017 8 O 0.249762 0.219762 -0.037419 -0.044293 -0.033547 0.002186 9 O 0.249798 -0.037408 0.219740 -0.044305 0.002187 -0.033557 10 C 0.000202 -0.012099 0.120609 0.001196 0.001926 -0.029487 11 C 0.000277 -0.035346 -0.022045 -0.001006 0.001378 -0.000790 12 C 0.000272 -0.022059 -0.035356 -0.001001 -0.000798 0.001379 13 C 0.000201 0.120575 -0.012082 0.001197 -0.029511 0.001924 14 C -0.000014 -0.021590 -0.011161 -0.000031 -0.004049 -0.000042 15 C -0.000014 -0.011167 -0.021588 -0.000031 -0.000044 -0.004075 16 H -0.000092 0.001560 -0.011652 -0.000004 -0.000051 -0.001412 17 H -0.000311 0.000587 0.000074 0.001112 0.000012 -0.000177 18 H -0.000313 0.000073 0.000588 0.001114 -0.000177 0.000012 19 H -0.000092 -0.011652 0.001560 -0.000004 -0.001418 -0.000051 20 H 0.000001 0.002484 0.000545 0.000002 -0.000286 0.000024 21 H -0.000012 0.000250 -0.006486 -0.000003 -0.000551 0.008285 22 H -0.000012 -0.006465 0.000249 -0.000003 0.008269 -0.000547 23 H 0.000001 0.000546 0.002486 0.000002 0.000023 -0.000286 7 8 9 10 11 12 1 C 0.366448 0.249762 0.249798 0.000202 0.000277 0.000272 2 C 0.004050 0.219762 -0.037408 -0.012099 -0.035346 -0.022059 3 C 0.004051 -0.037419 0.219740 0.120609 -0.022045 -0.035356 4 H -0.062205 -0.044293 -0.044305 0.001196 -0.001006 -0.001001 5 H 0.000016 -0.033547 0.002187 0.001926 0.001378 -0.000798 6 H 0.000017 0.002186 -0.033557 -0.029487 -0.000790 0.001379 7 H 0.654206 -0.038224 -0.038220 -0.000101 0.000426 0.000427 8 O -0.038224 8.255228 -0.040418 -0.000119 0.003072 0.002570 9 O -0.038220 -0.040418 8.255217 -0.029245 0.002579 0.003076 10 C -0.000101 -0.000119 -0.029245 4.991685 0.558455 -0.043365 11 C 0.000426 0.003072 0.002579 0.558455 4.830549 0.521452 12 C 0.000427 0.002570 0.003076 -0.043365 0.521452 4.830664 13 C -0.000101 -0.029263 -0.000121 -0.026096 -0.043397 0.558430 14 C 0.000004 0.000652 0.000261 -0.038790 -0.028193 -0.029294 15 C 0.000004 0.000261 0.000649 0.368373 -0.029304 -0.028223 16 H 0.000001 -0.000018 0.001434 0.372802 -0.035369 0.006662 17 H -0.000001 -0.000053 0.000410 -0.048084 0.378261 -0.048771 18 H -0.000001 0.000415 -0.000053 0.005869 -0.048768 0.378263 19 H 0.000001 0.001434 -0.000018 0.000230 0.006660 -0.035361 20 H 0.000000 -0.000042 -0.000001 0.002212 0.002219 -0.006517 21 H 0.000000 -0.000006 0.000208 -0.038939 0.003916 0.000845 22 H 0.000000 0.000207 -0.000006 0.002154 0.000842 0.003918 23 H 0.000000 -0.000001 -0.000042 -0.033705 -0.006497 0.002209 13 14 15 16 17 18 1 C 0.000201 -0.000014 -0.000014 -0.000092 -0.000311 -0.000313 2 C 0.120575 -0.021590 -0.011167 0.001560 0.000587 0.000073 3 C -0.012082 -0.011161 -0.021588 -0.011652 0.000074 0.000588 4 H 0.001197 -0.000031 -0.000031 -0.000004 0.001112 0.001114 5 H -0.029511 -0.004049 -0.000044 -0.000051 0.000012 -0.000177 6 H 0.001924 -0.000042 -0.004075 -0.001412 -0.000177 0.000012 7 H -0.000101 0.000004 0.000004 0.000001 -0.000001 -0.000001 8 O -0.029263 0.000652 0.000261 -0.000018 -0.000053 0.000415 9 O -0.000121 0.000261 0.000649 0.001434 0.000410 -0.000053 10 C -0.026096 -0.038790 0.368373 0.372802 -0.048084 0.005869 11 C -0.043397 -0.028193 -0.029304 -0.035369 0.378261 -0.048768 12 C 0.558430 -0.029294 -0.028223 0.006662 -0.048771 0.378263 13 C 4.991813 0.368334 -0.038773 0.000230 0.005873 -0.048082 14 C 0.368334 4.979581 0.335159 0.005445 -0.000051 0.005262 15 C -0.038773 0.335159 4.979574 -0.052308 0.005263 -0.000050 16 H 0.000230 0.005445 -0.052308 0.638563 -0.008129 -0.000153 17 H 0.005873 -0.000051 0.005263 -0.008129 0.644726 -0.007571 18 H -0.048082 0.005262 -0.000050 -0.000153 -0.007571 0.644703 19 H 0.372809 -0.052312 0.005446 0.000000 -0.000153 -0.008129 20 H -0.033718 0.373219 -0.035045 -0.000126 0.000006 -0.000055 21 H 0.002145 -0.030908 0.366580 -0.002005 -0.000183 0.000015 22 H -0.038882 0.366602 -0.030904 -0.000182 0.000015 -0.000183 23 H 0.002225 -0.035035 0.373215 -0.000867 -0.000056 0.000006 19 20 21 22 23 1 C -0.000092 0.000001 -0.000012 -0.000012 0.000001 2 C -0.011652 0.002484 0.000250 -0.006465 0.000546 3 C 0.001560 0.000545 -0.006486 0.000249 0.002486 4 H -0.000004 0.000002 -0.000003 -0.000003 0.000002 5 H -0.001418 -0.000286 -0.000551 0.008269 0.000023 6 H -0.000051 0.000024 0.008285 -0.000547 -0.000286 7 H 0.000001 0.000000 0.000000 0.000000 0.000000 8 O 0.001434 -0.000042 -0.000006 0.000207 -0.000001 9 O -0.000018 -0.000001 0.000208 -0.000006 -0.000042 10 C 0.000230 0.002212 -0.038939 0.002154 -0.033705 11 C 0.006660 0.002219 0.003916 0.000842 -0.006497 12 C -0.035361 -0.006517 0.000845 0.003918 0.002209 13 C 0.372809 -0.033718 0.002145 -0.038882 0.002225 14 C -0.052312 0.373219 -0.030908 0.366602 -0.035035 15 C 0.005446 -0.035045 0.366580 -0.030904 0.373215 16 H 0.000000 -0.000126 -0.002005 -0.000182 -0.000867 17 H -0.000153 0.000006 -0.000183 0.000015 -0.000056 18 H -0.008129 -0.000055 0.000015 -0.000183 0.000006 19 H 0.638543 -0.000856 -0.000182 -0.002019 -0.000126 20 H -0.000856 0.640899 0.005003 -0.042896 -0.012880 21 H -0.000182 0.005003 0.662862 -0.013898 -0.042876 22 H -0.002019 -0.042896 -0.013898 0.662788 0.004994 23 H -0.000126 -0.012880 -0.042876 0.004994 0.640869 Mulliken charges: 1 1 C 0.303977 2 C 0.138492 3 C 0.138431 4 H 0.111481 5 H 0.124855 6 H 0.124845 7 H 0.109203 8 O -0.512146 9 O -0.512166 10 C -0.125683 11 C -0.059374 12 C -0.059419 13 C -0.125728 14 C -0.183051 15 C -0.182997 16 H 0.085672 17 H 0.077201 18 H 0.077215 19 H 0.085692 20 H 0.105810 21 H 0.085940 22 H 0.085959 23 H 0.105794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.524661 2 C 0.263347 3 C 0.263276 8 O -0.512146 9 O -0.512166 10 C -0.040011 11 C 0.017827 12 C 0.017796 13 C -0.040037 14 C 0.008717 15 C 0.008737 APT charges: 1 1 C -0.458997 2 C -0.304450 3 C -0.304765 4 H 0.273861 5 H 0.442997 6 H 0.443213 7 H 0.609328 8 O -0.340464 9 O -0.340448 10 C -0.460605 11 C -0.466525 12 C -0.466441 13 C -0.460418 14 C -0.885022 15 C -0.884352 16 H 0.438323 17 H 0.450591 18 H 0.450337 19 H 0.438316 20 H 0.543394 21 H 0.368973 22 H 0.369646 23 H 0.543508 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.424192 2 C 0.138547 3 C 0.138449 8 O -0.340464 9 O -0.340448 10 C -0.022281 11 C -0.015934 12 C -0.016104 13 C -0.022102 14 C 0.028018 15 C 0.028129 Electronic spatial extent (au): = 1413.3896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4981 Y= -0.0002 Z= -0.6864 Tot= 0.8480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.2972 YY= -66.1442 ZZ= -63.1625 XY= 0.0011 XZ= -4.2391 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2375 YY= -1.6096 ZZ= 1.3721 XY= 0.0011 XZ= -4.2391 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.8706 YYY= 0.0027 ZZZ= -2.6076 XYY= 4.4763 XXY= -0.0053 XXZ= 2.0299 XZZ= -9.7551 YZZ= 0.0022 YYZ= -3.6241 XYZ= 0.0069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.2897 YYYY= -456.8900 ZZZZ= -375.5622 XXXY= 0.0186 XXXZ= -9.9383 YYYX= -0.0014 YYYZ= 0.0020 ZZZX= -12.4217 ZZZY= 0.0131 XXYY= -267.3265 XXZZ= -240.1255 YYZZ= -134.2949 XXYZ= 0.0016 YYXZ= -3.5950 ZZXY= -0.0041 N-N= 6.582427282378D+02 E-N=-2.481655483108D+03 KE= 4.958842945772D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.164505 29.027195 2 O -19.164492 29.027236 3 O -10.287549 15.890481 4 O -10.239073 15.881413 5 O -10.238448 15.893857 6 O -10.188616 15.882879 7 O -10.188422 15.889955 8 O -10.185609 15.890873 9 O -10.185585 15.884541 10 O -10.168860 15.877930 11 O -10.168429 15.886573 12 O -1.082612 2.283274 13 O -0.993190 2.769539 14 O -0.837357 1.395977 15 O -0.758529 1.720905 16 O -0.738088 1.481783 17 O -0.736593 1.527328 18 O -0.639395 1.894371 19 O -0.609870 1.506740 20 O -0.606125 1.635456 21 O -0.587766 1.394145 22 O -0.528987 1.224441 23 O -0.500340 1.095175 24 O -0.492091 1.107031 25 O -0.471951 1.376880 26 O -0.455486 1.077001 27 O -0.442717 1.574754 28 O -0.424992 1.512689 29 O -0.413434 1.478249 30 O -0.401721 1.227100 31 O -0.390879 1.507350 32 O -0.382594 1.576207 33 O -0.358429 1.419997 34 O -0.358259 1.348505 35 O -0.342098 2.294567 36 O -0.331986 1.808735 37 O -0.325723 1.579571 38 O -0.318376 1.380333 39 O -0.273984 1.513560 40 O -0.197905 1.438217 41 O -0.184478 1.759331 42 V -0.000133 1.481545 43 V 0.024092 1.562142 44 V 0.076315 0.904673 45 V 0.099879 1.301334 46 V 0.104311 1.709060 47 V 0.110631 0.956198 48 V 0.126980 1.496883 49 V 0.136165 1.592473 50 V 0.137746 1.025915 51 V 0.144675 1.363031 52 V 0.164398 1.530412 53 V 0.170881 1.284805 54 V 0.176709 2.147002 55 V 0.185798 1.347874 56 V 0.192785 1.243325 57 V 0.201169 1.207875 58 V 0.208554 1.726134 59 V 0.241262 1.370412 60 V 0.243452 1.415458 61 V 0.246160 1.342459 62 V 0.301544 1.656659 63 V 0.323996 1.450360 64 V 0.329230 2.029716 65 V 0.371579 2.294869 66 V 0.435658 2.004703 67 V 0.461668 1.740123 68 V 0.487890 1.886380 69 V 0.491566 1.675296 70 V 0.503267 2.141072 71 V 0.522013 2.145810 72 V 0.534785 1.848297 73 V 0.536101 2.519102 74 V 0.561822 2.020722 75 V 0.564782 1.836919 76 V 0.575258 1.997826 77 V 0.579867 2.305419 78 V 0.606592 2.068087 79 V 0.643873 1.997380 80 V 0.647333 2.556389 81 V 0.659065 2.505131 82 V 0.687587 2.475873 83 V 0.693572 2.238156 84 V 0.715555 2.394408 85 V 0.740533 2.531663 86 V 0.760403 2.266970 87 V 0.766540 2.651390 88 V 0.793473 2.682944 89 V 0.804461 2.462535 90 V 0.817167 2.398728 91 V 0.823801 2.464679 92 V 0.831692 2.433638 93 V 0.833775 2.669417 94 V 0.844590 2.604259 95 V 0.847955 2.396452 96 V 0.869293 2.362576 97 V 0.870343 2.535688 98 V 0.881632 2.382068 99 V 0.882028 2.702582 100 V 0.893723 2.654195 101 V 0.923448 2.409256 102 V 0.926784 2.468540 103 V 0.928141 2.626035 104 V 0.956413 2.321762 105 V 0.960459 2.684138 106 V 1.024638 2.658928 107 V 1.058086 2.386823 108 V 1.062831 2.852764 109 V 1.104969 2.788396 110 V 1.124239 2.548183 111 V 1.137033 2.520658 112 V 1.182588 2.530090 113 V 1.199175 2.361311 114 V 1.205558 2.821150 115 V 1.238178 2.430291 116 V 1.301325 2.509124 117 V 1.307003 2.539407 118 V 1.343740 2.920142 119 V 1.354410 2.444416 120 V 1.364543 2.662202 121 V 1.403921 2.558214 122 V 1.410012 2.629241 123 V 1.442640 2.583213 124 V 1.479035 2.637932 125 V 1.558125 2.902751 126 V 1.592340 2.732573 127 V 1.600081 2.713339 128 V 1.613359 2.768309 129 V 1.655454 2.797355 130 V 1.678975 2.697423 131 V 1.680969 2.886354 132 V 1.710032 2.756133 133 V 1.713876 2.899397 134 V 1.759055 2.973531 135 V 1.813626 3.105783 136 V 1.844279 3.094860 137 V 1.848278 3.146717 138 V 1.879060 3.129968 139 V 1.879514 3.139002 140 V 1.909082 3.647911 141 V 1.913513 3.162754 142 V 1.916639 3.288361 143 V 1.930681 3.076913 144 V 1.941157 3.127000 145 V 1.951935 3.269959 146 V 1.961036 3.370375 147 V 1.988006 3.238288 148 V 2.012177 3.183932 149 V 2.013799 3.166894 150 V 2.030458 3.336284 151 V 2.048816 3.391867 152 V 2.051807 3.359296 153 V 2.079755 3.308026 154 V 2.105661 3.349338 155 V 2.128476 3.269937 156 V 2.182531 3.489824 157 V 2.197959 3.399113 158 V 2.251088 3.445206 159 V 2.251435 3.447994 160 V 2.267447 3.305549 161 V 2.275962 3.586120 162 V 2.306950 3.470783 163 V 2.323218 3.701022 164 V 2.340948 3.495335 165 V 2.368782 3.481518 166 V 2.392672 3.575230 167 V 2.393791 3.415150 168 V 2.418457 3.532125 169 V 2.421140 3.605669 170 V 2.449425 3.653060 171 V 2.458785 3.543830 172 V 2.471051 3.640343 173 V 2.482320 3.561522 174 V 2.487386 3.704716 175 V 2.513854 3.670003 176 V 2.534998 3.811843 177 V 2.552963 3.707790 178 V 2.571894 3.839816 179 V 2.586747 3.640097 180 V 2.588421 3.910670 181 V 2.593905 3.747617 182 V 2.606850 3.768136 183 V 2.609345 3.969583 184 V 2.636638 3.943459 185 V 2.700388 3.804599 186 V 2.727754 3.990783 187 V 2.734653 4.108191 188 V 2.754912 3.769084 189 V 2.763963 4.066510 190 V 2.774756 3.873217 191 V 2.785069 4.194261 192 V 2.792886 4.045369 193 V 2.844443 4.568678 194 V 2.856901 4.115773 195 V 2.888901 4.105578 196 V 2.928218 4.204677 197 V 2.977033 4.352815 198 V 2.978282 4.362769 199 V 3.073183 4.595618 200 V 3.113271 4.940871 201 V 3.124806 4.678560 202 V 3.216278 4.950659 203 V 3.263425 5.118253 204 V 3.264056 4.796928 205 V 3.281576 4.984357 206 V 3.287969 5.044058 207 V 3.322482 5.043652 208 V 3.340972 5.061158 209 V 3.384198 4.988925 210 V 3.395183 5.020388 211 V 3.483382 5.271348 212 V 3.523793 5.120693 213 V 3.739430 6.166479 214 V 3.777775 5.681217 215 V 4.076630 10.834428 216 V 4.228839 10.071350 217 V 4.264446 10.485222 218 V 4.378864 9.988005 219 V 4.420780 10.273597 220 V 4.530991 10.328826 221 V 4.543808 10.055414 222 V 4.596145 10.335252 223 V 4.691730 10.413566 224 V 4.833421 10.380037 225 V 5.055902 11.622013 Total kinetic energy from orbitals= 4.958842945772D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 155.841 -0.001 178.177 10.603 0.002 166.968 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 0.023449894 -0.000008944 -0.021055000 2 6 -0.014424195 -0.010941037 0.011508387 3 6 -0.014480819 0.010975080 0.011537299 4 1 -0.008495845 -0.000009223 -0.002456664 5 1 0.000019759 0.004309393 -0.011625130 6 1 0.000056349 -0.004328802 -0.011607203 7 1 -0.001145614 0.000006471 0.007485883 8 8 -0.003281827 0.018042392 -0.000315800 9 8 -0.003254375 -0.018048407 -0.000332253 10 6 -0.000527189 0.004784524 -0.012552301 11 6 0.003978797 -0.021409138 0.017062375 12 6 0.003968944 0.021354978 0.017081196 13 6 -0.000538036 -0.004759205 -0.012527810 14 6 0.013978611 -0.008814138 -0.000220481 15 6 0.013879343 0.008805188 -0.000238349 16 1 0.001210601 -0.000649908 0.003891378 17 1 -0.000843760 0.001011981 -0.001383442 18 1 -0.000802601 -0.000995242 -0.001376355 19 1 0.001197041 0.000642780 0.003898151 20 1 -0.006578712 0.002646143 -0.003950315 21 1 -0.000383994 0.000125399 0.005556611 22 1 -0.000436487 -0.000105354 0.005570530 23 1 -0.006545886 -0.002634927 -0.003950706 ------------------------------------------------------------------- Cartesian Forces: Max 0.023449894 RMS 0.009088866 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015325801 RMS 0.003639908 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 --- -0.02779 0.00020 0.00207 0.00300 0.00391 Eigenvalues --- 0.00718 0.01020 0.01188 0.01210 0.01228 Eigenvalues --- 0.01551 0.01684 0.01912 0.02054 0.02779 Eigenvalues --- 0.02998 0.03265 0.03468 0.03529 0.03786 Eigenvalues --- 0.04085 0.05114 0.05460 0.05938 0.06205 Eigenvalues --- 0.06574 0.06918 0.07585 0.07767 0.08280 Eigenvalues --- 0.08964 0.09617 0.09813 0.10867 0.11432 Eigenvalues --- 0.11543 0.12016 0.13426 0.15896 0.18150 Eigenvalues --- 0.22072 0.23454 0.24268 0.25869 0.26533 Eigenvalues --- 0.27330 0.28935 0.29694 0.29914 0.30126 Eigenvalues --- 0.31347 0.32507 0.32875 0.33388 0.34616 Eigenvalues --- 0.34914 0.34950 0.35783 0.35855 0.37533 Eigenvalues --- 0.42379 0.44835 0.46969 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D9 1 0.48284 0.45380 0.24808 -0.22467 0.19164 D17 R13 D28 D13 R12 1 -0.18535 0.16935 0.16481 -0.16119 0.14698 RFO step: Lambda0=2.688974912D-04 Lambda=-1.64098388D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.03665795 RMS(Int)= 0.00058582 Iteration 2 RMS(Cart)= 0.00047714 RMS(Int)= 0.00024222 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00024222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07442 -0.00357 0.00000 -0.00150 -0.00150 2.07292 R2 2.07327 -0.00131 0.00000 0.00282 0.00282 2.07609 R3 2.74813 -0.01524 0.00000 -0.04353 -0.04336 2.70477 R4 2.74797 -0.01525 0.00000 -0.04336 -0.04320 2.70477 R5 2.60462 0.00122 0.00000 0.00105 0.00114 2.60576 R6 2.02452 0.00201 0.00000 0.00720 0.00756 2.03208 R7 2.66697 -0.00945 0.00000 -0.03095 -0.03100 2.63597 R8 4.15740 0.00698 0.00000 0.10937 0.10974 4.26713 R9 2.02457 0.00248 0.00000 0.00747 0.00781 2.03238 R10 2.66714 -0.00949 0.00000 -0.03102 -0.03110 2.63604 R11 4.15740 0.00702 0.00000 0.10659 0.10724 4.26464 R12 4.39357 0.00712 0.00000 0.13495 0.13457 4.52814 R13 4.39476 0.00578 0.00000 0.11607 0.11521 4.50997 R14 4.27614 0.00115 0.00000 0.01421 0.01442 4.29056 R15 2.58679 0.01419 0.00000 0.01800 0.01795 2.60473 R16 2.85153 0.00293 0.00000 0.00659 0.00640 2.85793 R17 2.05970 -0.00123 0.00000 -0.00252 -0.00252 2.05719 R18 2.70332 -0.01533 0.00000 -0.02635 -0.02647 2.67685 R19 2.05264 -0.00014 0.00000 0.00052 0.00052 2.05316 R20 2.58681 0.01447 0.00000 0.01790 0.01784 2.60465 R21 2.05270 -0.00016 0.00000 0.00052 0.00052 2.05323 R22 2.85141 0.00301 0.00000 0.00574 0.00566 2.85707 R23 2.05967 -0.00122 0.00000 -0.00252 -0.00252 2.05716 R24 2.91353 0.00397 0.00000 0.01848 0.01831 2.93183 R25 2.10129 -0.00800 0.00000 -0.01980 -0.01980 2.08149 R26 2.08992 -0.00514 0.00000 -0.01135 -0.01135 2.07857 R27 2.08987 -0.00457 0.00000 -0.01037 -0.01033 2.07954 R28 2.10114 -0.00797 0.00000 -0.01982 -0.01982 2.08133 A1 2.03127 -0.00771 0.00000 -0.07145 -0.07137 1.95990 A2 1.89580 0.00145 0.00000 0.01551 0.01526 1.91106 A3 1.89574 0.00154 0.00000 0.01559 0.01537 1.91111 A4 1.88774 0.00110 0.00000 0.01701 0.01657 1.90430 A5 1.88793 0.00101 0.00000 0.01690 0.01641 1.90434 A6 1.85801 0.00356 0.00000 0.01304 0.01297 1.87098 A7 2.33982 -0.00479 0.00000 -0.05573 -0.05582 2.28400 A8 1.91463 -0.00271 0.00000 -0.00566 -0.00586 1.90877 A9 1.88356 -0.00115 0.00000 -0.00805 -0.00793 1.87563 A10 1.95187 0.00607 0.00000 0.04741 0.04685 1.99872 A11 1.75570 0.00633 0.00000 0.03173 0.03165 1.78735 A12 2.34000 -0.00342 0.00000 -0.04854 -0.04848 2.29152 A13 1.91454 -0.00263 0.00000 -0.00562 -0.00566 1.90887 A14 1.88341 -0.00078 0.00000 -0.00991 -0.00983 1.87359 A15 1.95150 0.00493 0.00000 0.04386 0.04345 1.99495 A16 1.75591 0.00588 0.00000 0.03447 0.03425 1.79016 A17 1.83971 0.00283 0.00000 0.02376 0.02334 1.86306 A18 0.98457 -0.00117 0.00000 -0.01871 -0.01857 0.96601 A19 1.86492 0.00090 0.00000 -0.00032 -0.00015 1.86477 A20 1.86495 0.00089 0.00000 -0.00026 -0.00018 1.86477 A21 1.67207 0.00224 0.00000 0.01894 0.01923 1.69130 A22 1.63421 0.00119 0.00000 0.00457 0.00412 1.63833 A23 1.70378 -0.00058 0.00000 0.00298 0.00314 1.70692 A24 2.13544 0.00263 0.00000 0.01389 0.01377 2.14922 A25 1.47088 -0.00115 0.00000 -0.01441 -0.01435 1.45653 A26 1.37328 0.00131 0.00000 0.03092 0.03090 1.40418 A27 2.11433 0.00026 0.00000 -0.00424 -0.00417 2.11016 A28 2.10623 -0.00125 0.00000 -0.01353 -0.01386 2.09237 A29 2.01175 0.00001 0.00000 0.00870 0.00860 2.02035 A30 2.06605 -0.00024 0.00000 0.00135 0.00123 2.06728 A31 2.12138 -0.00140 0.00000 -0.01562 -0.01563 2.10575 A32 2.07707 0.00130 0.00000 0.01021 0.01008 2.08714 A33 2.06618 0.00006 0.00000 0.00116 0.00105 2.06723 A34 2.07706 0.00111 0.00000 0.00999 0.00988 2.08695 A35 2.12119 -0.00148 0.00000 -0.01494 -0.01496 2.10623 A36 1.67184 0.00216 0.00000 0.01878 0.01909 1.69093 A37 1.63462 0.00159 0.00000 0.00431 0.00394 1.63855 A38 1.70367 -0.00070 0.00000 0.00368 0.00382 1.70749 A39 2.13536 0.00248 0.00000 0.01340 0.01292 2.14828 A40 1.47105 -0.00137 0.00000 -0.01933 -0.01898 1.45206 A41 1.37328 0.00187 0.00000 0.03672 0.03676 1.41004 A42 2.11416 0.00034 0.00000 -0.00438 -0.00437 2.10979 A43 2.10633 -0.00139 0.00000 -0.01308 -0.01329 2.09304 A44 2.01180 0.00000 0.00000 0.00829 0.00809 2.01989 A45 1.97615 -0.00197 0.00000 -0.00532 -0.00541 1.97074 A46 1.87247 0.00163 0.00000 0.00872 0.00877 1.88123 A47 1.94094 -0.00116 0.00000 -0.01041 -0.01037 1.93057 A48 1.90505 0.00055 0.00000 0.00099 0.00101 1.90606 A49 1.92628 0.00172 0.00000 0.00705 0.00703 1.93331 A50 1.83652 -0.00064 0.00000 -0.00042 -0.00041 1.83611 A51 1.97614 -0.00124 0.00000 -0.00495 -0.00499 1.97115 A52 1.94059 -0.00013 0.00000 -0.00406 -0.00399 1.93660 A53 1.87253 0.00101 0.00000 0.00623 0.00624 1.87878 A54 1.92619 0.00037 0.00000 0.00211 0.00195 1.92814 A55 1.90508 0.00044 0.00000 0.00027 0.00027 1.90535 A56 1.83691 -0.00035 0.00000 0.00106 0.00117 1.83808 A57 1.69939 0.00263 0.00000 0.03116 0.03094 1.73034 D1 -1.92573 -0.00414 0.00000 -0.04025 -0.04040 -1.96613 D2 2.13812 0.00378 0.00000 0.02717 0.02750 2.16562 D3 0.11273 0.00025 0.00000 -0.00741 -0.00714 0.10559 D4 1.92576 0.00425 0.00000 0.04159 0.04178 1.96754 D5 -2.13801 -0.00367 0.00000 -0.02587 -0.02615 -2.16416 D6 -0.11275 -0.00008 0.00000 0.00879 0.00859 -0.10416 D7 0.00094 -0.00022 0.00000 -0.00669 -0.00663 -0.00569 D8 2.68205 -0.00205 0.00000 -0.02136 -0.02086 2.66119 D9 -1.70339 0.00316 0.00000 0.01115 0.01135 -1.69204 D10 -2.68115 0.00213 0.00000 0.01705 0.01669 -2.66446 D11 -0.00003 0.00029 0.00000 0.00238 0.00246 0.00243 D12 1.89771 0.00550 0.00000 0.03489 0.03467 1.93239 D13 1.70443 -0.00340 0.00000 -0.01316 -0.01336 1.69106 D14 -1.89764 -0.00523 0.00000 -0.02783 -0.02760 -1.92524 D15 0.00010 -0.00002 0.00000 0.00468 0.00462 0.00472 D16 -0.07157 -0.00010 0.00000 0.00401 0.00375 -0.06781 D17 -2.86270 0.00421 0.00000 0.04822 0.04951 -2.81320 D18 1.91015 0.00063 0.00000 0.00792 0.00769 1.91785 D19 1.00630 -0.00064 0.00000 -0.01087 -0.01092 0.99538 D20 -1.11981 -0.00154 0.00000 -0.00970 -0.00995 -1.12975 D21 3.13691 -0.00174 0.00000 -0.01942 -0.01945 3.11746 D22 -0.99895 -0.00003 0.00000 -0.01579 -0.01558 -1.01454 D23 -3.12506 -0.00093 0.00000 -0.01462 -0.01460 -3.13967 D24 1.13166 -0.00113 0.00000 -0.02434 -0.02411 1.10755 D25 -1.10954 -0.00078 0.00000 -0.02930 -0.02949 -1.13902 D26 2.49954 0.00256 0.00000 -0.00450 -0.00413 2.49541 D27 0.07162 -0.00036 0.00000 -0.00779 -0.00764 0.06398 D28 2.86216 -0.00365 0.00000 -0.04226 -0.04293 2.81922 D29 -1.91000 -0.00131 0.00000 -0.01092 -0.01076 -1.92076 D30 -1.00647 0.00050 0.00000 0.00292 0.00283 -1.00363 D31 1.11978 0.00126 0.00000 0.00196 0.00211 1.12189 D32 -3.13705 0.00141 0.00000 0.01204 0.01207 -3.12498 D33 0.99872 -0.00009 0.00000 0.00843 0.00813 1.00685 D34 3.12497 0.00067 0.00000 0.00747 0.00741 3.13238 D35 -1.13186 0.00082 0.00000 0.01756 0.01737 -1.11449 D36 -2.43722 0.00042 0.00000 0.00858 0.00874 -2.42848 D37 -0.28196 0.00073 0.00000 -0.00243 -0.00236 -0.28432 D38 1.76403 0.00078 0.00000 0.00396 0.00366 1.76769 D39 -0.52161 0.00320 0.00000 0.04686 0.04767 -0.47393 D40 0.39076 0.00038 0.00000 0.00751 0.00761 0.39837 D41 1.15217 -0.00042 0.00000 -0.00195 -0.00234 1.14983 D42 -1.78079 0.00131 0.00000 0.01913 0.01883 -1.76196 D43 1.26323 -0.00264 0.00000 -0.03137 -0.03144 1.23179 D44 -1.66973 -0.00091 0.00000 -0.01029 -0.01027 -1.68000 D45 -0.55487 -0.00327 0.00000 -0.01839 -0.01838 -0.57325 D46 2.79535 -0.00155 0.00000 0.00269 0.00279 2.79814 D47 2.93991 0.00001 0.00000 0.01033 0.00996 2.94987 D48 0.00695 0.00174 0.00000 0.03142 0.03112 0.03808 D49 -1.20023 -0.00090 0.00000 -0.01279 -0.01286 -1.21310 D50 0.98003 -0.00147 0.00000 -0.01702 -0.01723 0.96280 D51 2.97991 -0.00138 0.00000 -0.01433 -0.01437 2.96553 D52 -1.64666 0.00004 0.00000 0.00580 0.00574 -1.64092 D53 0.53360 -0.00053 0.00000 0.00157 0.00138 0.53498 D54 2.53348 -0.00044 0.00000 0.00427 0.00423 2.53771 D55 0.52794 0.00252 0.00000 0.01171 0.01166 0.53961 D56 2.70820 0.00196 0.00000 0.00749 0.00730 2.71550 D57 -1.57510 0.00204 0.00000 0.01018 0.01015 -1.56495 D58 -2.94884 -0.00084 0.00000 -0.01966 -0.01975 -2.96859 D59 -0.76859 -0.00141 0.00000 -0.02389 -0.02411 -0.79270 D60 1.23129 -0.00132 0.00000 -0.02119 -0.02126 1.21004 D61 0.00047 0.00019 0.00000 0.00256 0.00252 0.00299 D62 -2.93753 0.00205 0.00000 0.02465 0.02500 -2.91253 D63 2.93883 -0.00182 0.00000 -0.02111 -0.02154 2.91729 D64 0.00083 0.00005 0.00000 0.00098 0.00094 0.00177 D65 -1.15267 0.00002 0.00000 0.00156 0.00191 -1.15077 D66 -1.26346 0.00303 0.00000 0.03803 0.03805 -1.22541 D67 0.55468 0.00331 0.00000 0.01756 0.01759 0.57227 D68 -2.94017 -0.00018 0.00000 -0.01156 -0.01126 -2.95142 D69 1.77994 -0.00157 0.00000 -0.01802 -0.01777 1.76217 D70 1.66915 0.00144 0.00000 0.01845 0.01837 1.68752 D71 -2.79590 0.00172 0.00000 -0.00202 -0.00208 -2.79798 D72 -0.00756 -0.00177 0.00000 -0.03114 -0.03093 -0.03849 D73 1.19891 0.00065 0.00000 0.00531 0.00541 1.20432 D74 -2.98131 0.00124 0.00000 0.00922 0.00930 -2.97201 D75 -0.98175 0.00081 0.00000 0.00828 0.00835 -0.97340 D76 1.64534 -0.00075 0.00000 -0.01680 -0.01695 1.62839 D77 -2.53488 -0.00016 0.00000 -0.01289 -0.01306 -2.54794 D78 -0.53532 -0.00060 0.00000 -0.01383 -0.01401 -0.54933 D79 -0.52923 -0.00294 0.00000 -0.01881 -0.01879 -0.54802 D80 1.57374 -0.00235 0.00000 -0.01490 -0.01491 1.55883 D81 -2.70989 -0.00278 0.00000 -0.01584 -0.01586 -2.72574 D82 2.94760 0.00066 0.00000 0.01277 0.01289 2.96049 D83 -1.23262 0.00124 0.00000 0.01668 0.01678 -1.21584 D84 0.76695 0.00081 0.00000 0.01574 0.01582 0.78277 D85 0.00096 0.00033 0.00000 0.00502 0.00502 0.00598 D86 -2.18706 0.00116 0.00000 0.01250 0.01255 -2.17452 D87 2.08542 0.00112 0.00000 0.00990 0.00989 2.09531 D88 -2.08340 -0.00084 0.00000 -0.00326 -0.00327 -2.08666 D89 2.01177 -0.00002 0.00000 0.00421 0.00426 2.01602 D90 0.00106 -0.00005 0.00000 0.00161 0.00160 0.00266 D91 2.18951 -0.00135 0.00000 -0.00727 -0.00730 2.18221 D92 0.00149 -0.00052 0.00000 0.00021 0.00023 0.00172 D93 -2.00921 -0.00055 0.00000 -0.00239 -0.00243 -2.01164 D94 -0.55209 -0.00023 0.00000 -0.01746 -0.01745 -0.56954 D95 1.65595 -0.00167 0.00000 -0.02537 -0.02547 1.63048 D96 -2.57405 -0.00117 0.00000 -0.02340 -0.02351 -2.59755 Item Value Threshold Converged? Maximum Force 0.015326 0.000450 NO RMS Force 0.003640 0.000300 NO Maximum Displacement 0.201115 0.001800 NO RMS Displacement 0.036684 0.001200 NO Predicted change in Energy=-8.524924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875826 -0.854567 -0.053353 2 6 0 0.902716 -1.537995 -1.286670 3 6 0 0.900261 -0.159093 -1.283527 4 1 0 -0.795382 -0.858286 1.040630 5 1 0 1.311478 -2.239212 -1.992038 6 1 0 1.307881 0.552965 -1.978865 7 1 0 -1.920149 -0.854497 -0.394461 8 8 0 -0.209259 -2.004091 -0.585244 9 8 0 -0.211644 0.299977 -0.577300 10 6 0 2.618956 0.513938 0.014946 11 6 0 2.226543 -0.141674 1.162150 12 6 0 2.224051 -1.558198 1.162475 13 6 0 2.617581 -2.215639 0.016756 14 6 0 3.674401 -1.628175 -0.890904 15 6 0 3.672168 -0.076724 -0.895583 16 1 0 2.462095 1.587262 -0.077012 17 1 0 1.728796 0.395791 1.964541 18 1 0 1.722928 -2.093370 1.964344 19 1 0 2.458859 -3.288665 -0.075299 20 1 0 4.655290 -1.988117 -0.542254 21 1 0 3.564047 0.304949 -1.922042 22 1 0 3.569411 -2.021471 -1.912741 23 1 0 4.653097 0.287369 -0.551672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.269660 0.000000 3 C 2.269691 1.378907 0.000000 4 H 1.096943 2.960045 2.960706 0.000000 5 H 3.234199 1.075331 2.235617 3.942448 0.000000 6 H 3.233778 2.239511 1.075489 3.941154 2.792211 7 H 1.098620 3.038384 3.037884 1.823349 3.861749 8 O 1.431302 1.394895 2.263328 2.073614 2.084945 9 O 1.431304 2.263437 1.394932 2.073650 3.281595 10 C 3.753794 2.974914 2.256748 3.820043 3.649290 11 C 3.407398 3.114314 2.782204 3.108107 3.896911 12 C 3.403318 2.782920 3.113332 3.101886 3.353733 13 C 3.749843 2.258070 2.978137 3.813009 2.396187 14 C 4.690899 2.801250 3.163574 4.929758 2.677549 15 C 4.690271 3.155650 2.800134 4.931406 3.383996 16 H 4.135795 3.696236 2.635291 4.223859 4.430931 17 H 3.524109 3.871990 3.397692 2.966107 4.771993 18 H 3.515574 3.398570 3.868704 2.953060 3.980393 19 H 4.128613 2.637015 3.699089 4.212140 2.468142 20 H 5.667204 3.852087 4.242057 5.787215 3.653217 21 H 4.954690 3.298913 2.778272 5.397700 3.398783 22 H 4.957734 2.781542 3.314924 5.396927 2.269793 23 H 5.667569 4.235273 3.849509 5.790844 4.429976 6 7 8 9 10 6 H 0.000000 7 H 3.861537 0.000000 8 O 3.283662 2.070051 0.000000 9 O 2.082629 2.070080 2.304084 0.000000 10 C 2.386571 4.758540 3.833993 2.899798 0.000000 11 C 3.345510 4.486225 3.529181 3.027457 1.378366 12 C 3.894149 4.482593 3.028918 3.523101 2.401358 13 C 3.655542 4.755292 2.897961 3.832198 2.729579 14 C 3.397270 5.669570 3.913765 4.349421 2.554052 15 C 2.675792 5.668339 4.344713 3.914997 1.512350 16 H 2.453370 5.026631 4.504692 3.009363 1.088616 17 H 3.968920 4.521384 4.002111 3.199288 2.146454 18 H 4.766996 4.513400 3.200268 3.991320 3.376548 19 H 4.439193 5.020235 3.004834 4.501327 3.807042 20 H 4.441406 6.674079 4.864765 5.378071 3.273745 21 H 2.270468 5.809839 4.621313 4.008017 2.165363 22 H 3.427333 5.813972 4.005109 4.633454 3.323800 23 H 3.646627 6.673541 5.375354 4.864825 2.123705 11 12 13 14 15 11 C 0.000000 12 C 1.416527 0.000000 13 C 2.401286 1.378320 0.000000 14 C 2.919078 2.514911 1.511896 0.000000 15 C 2.515615 2.920173 2.553326 1.551459 0.000000 16 H 2.140146 3.389234 3.807233 3.531450 2.214314 17 H 1.086486 2.169484 3.376889 4.004421 3.490025 18 H 2.169392 1.086521 2.146731 3.489570 4.005693 19 H 3.389514 2.140499 1.088600 2.213590 3.530091 20 H 3.494733 3.000309 2.125210 1.101480 2.178254 21 H 3.391259 3.844627 3.317846 2.193716 1.100447 22 H 3.846023 3.388446 2.160241 1.099934 2.197091 23 H 3.001572 3.499240 3.275895 2.177667 1.101390 16 17 18 19 20 16 H 0.000000 17 H 2.474927 0.000000 18 H 4.273236 2.489168 0.000000 19 H 4.875928 4.274243 2.475979 0.000000 20 H 4.220176 4.531160 3.859127 2.594953 0.000000 21 H 2.502552 4.299061 4.923988 4.188790 2.890117 22 H 4.197500 4.925884 4.294935 2.493050 1.748851 23 H 2.591432 3.859356 4.536976 4.222514 2.275506 21 22 23 21 H 0.000000 22 H 2.326445 0.000000 23 H 1.750501 2.890956 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 -2.442112 -0.002343 0.332890 2 6 0 -0.698617 -0.688555 -0.948007 3 6 0 -0.700763 0.690351 -0.947491 4 1 0 -2.331317 -0.003948 1.424223 5 1 0 -0.309715 -1.391233 -1.663084 6 1 0 -0.312498 1.400966 -1.655272 7 1 0 -3.495506 -0.002715 0.020917 8 8 0 -1.790758 -1.153045 -0.215060 9 8 0 -1.792552 1.151035 -0.211556 10 6 0 1.053437 1.365544 0.301431 11 6 0 0.692932 0.712253 1.460370 12 6 0 0.690224 -0.704267 1.463532 13 6 0 1.051677 -1.364025 0.308612 14 6 0 2.082976 -0.778557 -0.629194 15 6 0 2.080862 0.772882 -0.636840 16 1 0 0.894255 2.438720 0.211768 17 1 0 0.217747 1.251387 2.275223 18 1 0 0.211478 -1.237768 2.280054 19 1 0 0.890289 -2.437193 0.223098 20 1 0 3.073111 -1.138028 -0.307217 21 1 0 1.944336 1.152578 -1.660645 22 1 0 1.949584 -1.173821 -1.646950 23 1 0 3.071022 1.137435 -0.321017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9405571 1.0407929 0.9645058 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 654.1634751883 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= 225 RedAO= T EigKep= 9.69D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 2\endo\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.000846 -0.013392 0.000026 Ang= 1.54 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=329172976. 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) = -500.505117327 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0092 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 0.006539989 0.000019515 -0.006973903 2 6 -0.003782197 -0.003811794 0.003673502 3 6 -0.003989470 0.004431588 0.004208485 4 1 -0.003213707 0.000007078 -0.000594982 5 1 -0.001458990 0.002378521 -0.005911978 6 1 -0.001487813 -0.002927431 -0.006228431 7 1 -0.000725293 -0.000015547 0.002739965 8 8 -0.001474185 0.004517201 -0.000384257 9 8 -0.001415416 -0.004667342 -0.000311995 10 6 -0.000595544 0.001538800 -0.003558449 11 6 0.002949881 -0.005841801 0.005836945 12 6 0.003031393 0.005820321 0.005917839 13 6 -0.000656189 -0.001603323 -0.003329182 14 6 0.004572186 -0.003022655 0.000373365 15 6 0.004749570 0.002583776 0.000002552 16 1 0.001062331 -0.000000545 0.002176973 17 1 -0.000571879 0.000383539 -0.000657524 18 1 -0.000529754 -0.000387377 -0.000645833 19 1 0.000936578 0.000012458 0.002204652 20 1 -0.001717543 0.000780790 -0.001007614 21 1 -0.000398188 0.000732888 0.002151903 22 1 -0.000209091 -0.000145706 0.001586058 23 1 -0.001616673 -0.000782953 -0.001268093 ------------------------------------------------------------------- Cartesian Forces: Max 0.006973903 RMS 0.002995623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004354371 RMS 0.001261134 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 --- -0.02805 0.00020 0.00213 0.00300 0.00390 Eigenvalues --- 0.00718 0.01021 0.01178 0.01213 0.01222 Eigenvalues --- 0.01550 0.01683 0.01905 0.02052 0.02779 Eigenvalues --- 0.02997 0.03246 0.03457 0.03522 0.03780 Eigenvalues --- 0.04011 0.05118 0.05455 0.05935 0.06202 Eigenvalues --- 0.06509 0.06863 0.07508 0.07790 0.08295 Eigenvalues --- 0.08959 0.09615 0.09808 0.10865 0.11426 Eigenvalues --- 0.11538 0.12010 0.13420 0.15891 0.18147 Eigenvalues --- 0.22072 0.23452 0.24280 0.25867 0.26528 Eigenvalues --- 0.27327 0.28921 0.29693 0.29912 0.30134 Eigenvalues --- 0.31350 0.32508 0.32860 0.33379 0.34601 Eigenvalues --- 0.34914 0.34950 0.35783 0.35852 0.37555 Eigenvalues --- 0.42381 0.44831 0.46936 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.49104 0.46133 0.23780 -0.21616 -0.19017 D9 R13 D28 D13 R12 1 0.18617 0.17268 0.16782 -0.15698 0.14961 RFO step: Lambda0=2.675993117D-06 Lambda=-4.46542592D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.03411659 RMS(Int)= 0.00079606 Iteration 2 RMS(Cart)= 0.00064713 RMS(Int)= 0.00046526 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00046526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07292 -0.00083 0.00000 0.00064 0.00064 2.07356 R2 2.07609 -0.00016 0.00000 0.00254 0.00254 2.07863 R3 2.70477 -0.00373 0.00000 -0.01260 -0.01267 2.69210 R4 2.70477 -0.00374 0.00000 -0.01165 -0.01175 2.69302 R5 2.60576 0.00087 0.00000 0.00192 0.00191 2.60766 R6 2.03208 0.00056 0.00000 0.00571 0.00568 2.03776 R7 2.63597 -0.00185 0.00000 -0.00943 -0.00938 2.62659 R8 4.26713 0.00366 0.00000 0.07881 0.07859 4.34572 R9 2.03238 0.00065 0.00000 0.00533 0.00549 2.03787 R10 2.63604 -0.00190 0.00000 -0.01120 -0.01118 2.62486 R11 4.26464 0.00361 0.00000 0.07991 0.07924 4.34388 R12 4.52814 0.00398 0.00000 0.17242 0.17305 4.70119 R13 4.50997 0.00331 0.00000 0.16225 0.16215 4.67211 R14 4.29056 0.00054 0.00000 0.04304 0.04356 4.33413 R15 2.60473 0.00428 0.00000 0.00767 0.00758 2.61231 R16 2.85793 0.00089 0.00000 0.00291 0.00229 2.86021 R17 2.05719 -0.00034 0.00000 -0.00085 -0.00085 2.05634 R18 2.67685 -0.00405 0.00000 -0.00828 -0.00828 2.66857 R19 2.05316 -0.00003 0.00000 0.00040 0.00040 2.05356 R20 2.60465 0.00435 0.00000 0.00793 0.00802 2.61267 R21 2.05323 -0.00004 0.00000 0.00038 0.00038 2.05361 R22 2.85707 0.00096 0.00000 0.00405 0.00423 2.86130 R23 2.05716 -0.00034 0.00000 -0.00092 -0.00092 2.05623 R24 2.93183 0.00142 0.00000 0.01118 0.01131 2.94314 R25 2.08149 -0.00210 0.00000 -0.00670 -0.00670 2.07480 R26 2.07857 -0.00140 0.00000 -0.00446 -0.00446 2.07411 R27 2.07954 -0.00135 0.00000 -0.00465 -0.00460 2.07494 R28 2.08133 -0.00210 0.00000 -0.00666 -0.00666 2.07467 A1 1.95990 -0.00296 0.00000 -0.03652 -0.03650 1.92340 A2 1.91106 0.00062 0.00000 0.00676 0.00690 1.91795 A3 1.91111 0.00065 0.00000 0.00591 0.00605 1.91715 A4 1.90430 0.00054 0.00000 0.00965 0.00944 1.91374 A5 1.90434 0.00051 0.00000 0.00952 0.00929 1.91364 A6 1.87098 0.00081 0.00000 0.00664 0.00642 1.87740 A7 2.28400 -0.00209 0.00000 -0.05172 -0.05243 2.23158 A8 1.90877 -0.00090 0.00000 -0.00140 -0.00155 1.90722 A9 1.87563 -0.00045 0.00000 -0.00500 -0.00523 1.87040 A10 1.99872 0.00212 0.00000 0.02181 0.01987 2.01859 A11 1.78735 0.00264 0.00000 0.02160 0.02158 1.80893 A12 2.29152 -0.00168 0.00000 -0.05357 -0.05464 2.23688 A13 1.90887 -0.00084 0.00000 -0.00019 -0.00028 1.90859 A14 1.87359 -0.00039 0.00000 -0.00608 -0.00564 1.86794 A15 1.99495 0.00185 0.00000 0.02574 0.02449 2.01943 A16 1.79016 0.00251 0.00000 0.02322 0.02267 1.81283 A17 1.86306 0.00111 0.00000 -0.01272 -0.01463 1.84843 A18 0.96601 -0.00061 0.00000 -0.02887 -0.02866 0.93735 A19 1.86477 0.00047 0.00000 -0.00110 -0.00102 1.86375 A20 1.86477 0.00046 0.00000 -0.00124 -0.00119 1.86358 A21 1.69130 0.00115 0.00000 0.01580 0.01613 1.70743 A22 1.63833 0.00037 0.00000 -0.00102 -0.00155 1.63678 A23 1.70692 -0.00011 0.00000 0.01697 0.01709 1.72400 A24 2.14922 0.00111 0.00000 0.00563 0.00546 2.15468 A25 1.45653 -0.00050 0.00000 -0.01325 -0.01349 1.44304 A26 1.40418 0.00085 0.00000 0.04211 0.04222 1.44639 A27 2.11016 -0.00006 0.00000 -0.00475 -0.00459 2.10557 A28 2.09237 -0.00057 0.00000 -0.01196 -0.01238 2.08000 A29 2.02035 0.00011 0.00000 0.00504 0.00481 2.02516 A30 2.06728 -0.00013 0.00000 0.00122 0.00106 2.06834 A31 2.10575 -0.00058 0.00000 -0.00906 -0.00901 2.09673 A32 2.08714 0.00052 0.00000 0.00399 0.00388 2.09103 A33 2.06723 -0.00007 0.00000 0.00105 0.00109 2.06832 A34 2.08695 0.00048 0.00000 0.00407 0.00393 2.09088 A35 2.10623 -0.00058 0.00000 -0.00881 -0.00892 2.09730 A36 1.69093 0.00113 0.00000 0.01718 0.01751 1.70844 A37 1.63855 0.00045 0.00000 0.00018 -0.00016 1.63840 A38 1.70749 -0.00011 0.00000 0.01669 0.01684 1.72433 A39 2.14828 0.00103 0.00000 0.00618 0.00567 2.15395 A40 1.45206 -0.00059 0.00000 -0.01245 -0.01198 1.44008 A41 1.41004 0.00108 0.00000 0.04350 0.04347 1.45352 A42 2.10979 -0.00006 0.00000 -0.00684 -0.00701 2.10277 A43 2.09304 -0.00060 0.00000 -0.01180 -0.01217 2.08087 A44 2.01989 0.00011 0.00000 0.00608 0.00597 2.02586 A45 1.97074 -0.00058 0.00000 -0.00177 -0.00195 1.96879 A46 1.88123 0.00059 0.00000 0.00370 0.00383 1.88506 A47 1.93057 -0.00050 0.00000 -0.00564 -0.00565 1.92492 A48 1.90606 0.00016 0.00000 -0.00082 -0.00080 1.90525 A49 1.93331 0.00054 0.00000 0.00351 0.00359 1.93689 A50 1.83611 -0.00016 0.00000 0.00132 0.00129 1.83740 A51 1.97115 -0.00038 0.00000 -0.00188 -0.00178 1.96937 A52 1.93660 -0.00017 0.00000 -0.00818 -0.00820 1.92840 A53 1.87878 0.00039 0.00000 0.00499 0.00481 1.88358 A54 1.92814 0.00014 0.00000 0.00561 0.00535 1.93349 A55 1.90535 0.00012 0.00000 -0.00066 -0.00052 1.90484 A56 1.83808 -0.00007 0.00000 0.00038 0.00061 1.83868 A57 1.73034 0.00123 0.00000 0.03745 0.03712 1.76745 D1 -1.96613 -0.00158 0.00000 -0.03508 -0.03501 -2.00115 D2 2.16562 0.00135 0.00000 -0.00037 -0.00023 2.16539 D3 0.10559 0.00001 0.00000 -0.02052 -0.02016 0.08543 D4 1.96754 0.00165 0.00000 0.03714 0.03708 2.00461 D5 -2.16416 -0.00128 0.00000 0.00179 0.00166 -2.16250 D6 -0.10416 0.00009 0.00000 0.02203 0.02169 -0.08247 D7 -0.00569 -0.00017 0.00000 -0.00476 -0.00467 -0.01037 D8 2.66119 -0.00133 0.00000 -0.06563 -0.06402 2.59717 D9 -1.69204 0.00099 0.00000 -0.04184 -0.04068 -1.73272 D10 -2.66446 0.00131 0.00000 0.06341 0.06190 -2.60255 D11 0.00243 0.00015 0.00000 0.00254 0.00256 0.00499 D12 1.93239 0.00247 0.00000 0.02633 0.02589 1.95828 D13 1.69106 -0.00110 0.00000 0.04150 0.04022 1.73128 D14 -1.92524 -0.00226 0.00000 -0.01937 -0.01912 -1.94436 D15 0.00472 0.00006 0.00000 0.00443 0.00421 0.00893 D16 -0.06781 -0.00004 0.00000 0.01164 0.01135 -0.05647 D17 -2.81320 0.00230 0.00000 0.08892 0.09016 -2.72303 D18 1.91785 0.00037 0.00000 0.01582 0.01526 1.93310 D19 0.99538 -0.00034 0.00000 -0.01086 -0.01093 0.98444 D20 -1.12975 -0.00054 0.00000 -0.00658 -0.00654 -1.13629 D21 3.11746 -0.00072 0.00000 -0.01523 -0.01513 3.10233 D22 -1.01454 -0.00035 0.00000 -0.01708 -0.01689 -1.03143 D23 -3.13967 -0.00055 0.00000 -0.01280 -0.01249 3.13103 D24 1.10755 -0.00073 0.00000 -0.02145 -0.02108 1.08646 D25 -1.13902 -0.00072 0.00000 -0.08076 -0.07874 -1.21777 D26 2.49541 0.00110 0.00000 -0.01088 -0.00944 2.48598 D27 0.06398 -0.00021 0.00000 -0.01567 -0.01540 0.04857 D28 2.81922 -0.00206 0.00000 -0.08772 -0.08931 2.72991 D29 -1.92076 -0.00063 0.00000 -0.01990 -0.01993 -1.94069 D30 -1.00363 0.00018 0.00000 0.00269 0.00287 -1.00076 D31 1.12189 0.00037 0.00000 0.00010 0.00045 1.12234 D32 -3.12498 0.00053 0.00000 0.00751 0.00760 -3.11738 D33 1.00685 0.00022 0.00000 0.01053 0.01056 1.01741 D34 3.13238 0.00040 0.00000 0.00795 0.00813 3.14051 D35 -1.11449 0.00056 0.00000 0.01535 0.01528 -1.09921 D36 -2.42848 0.00025 0.00000 0.00595 0.00587 -2.42261 D37 -0.28432 0.00014 0.00000 -0.00759 -0.00772 -0.29204 D38 1.76769 0.00020 0.00000 -0.00820 -0.00869 1.75901 D39 -0.47393 0.00169 0.00000 0.07834 0.07923 -0.39471 D40 0.39837 0.00026 0.00000 0.01420 0.01464 0.41301 D41 1.14983 -0.00024 0.00000 -0.00434 -0.00475 1.14508 D42 -1.76196 0.00057 0.00000 0.01406 0.01379 -1.74817 D43 1.23179 -0.00129 0.00000 -0.03033 -0.03062 1.20116 D44 -1.68000 -0.00048 0.00000 -0.01193 -0.01208 -1.69208 D45 -0.57325 -0.00138 0.00000 -0.01197 -0.01194 -0.58519 D46 2.79814 -0.00057 0.00000 0.00643 0.00660 2.80474 D47 2.94987 0.00019 0.00000 0.02240 0.02198 2.97185 D48 0.03808 0.00101 0.00000 0.04080 0.04052 0.07860 D49 -1.21310 -0.00047 0.00000 -0.01097 -0.01105 -1.22414 D50 0.96280 -0.00071 0.00000 -0.01134 -0.01167 0.95112 D51 2.96553 -0.00066 0.00000 -0.01236 -0.01256 2.95297 D52 -1.64092 0.00012 0.00000 0.00935 0.00951 -1.63141 D53 0.53498 -0.00012 0.00000 0.00898 0.00888 0.54386 D54 2.53771 -0.00007 0.00000 0.00796 0.00799 2.54570 D55 0.53961 0.00110 0.00000 0.00617 0.00616 0.54577 D56 2.71550 0.00086 0.00000 0.00580 0.00553 2.72103 D57 -1.56495 0.00092 0.00000 0.00478 0.00464 -1.56031 D58 -2.96859 -0.00055 0.00000 -0.03030 -0.03025 -2.99884 D59 -0.79270 -0.00079 0.00000 -0.03067 -0.03087 -0.82357 D60 1.21004 -0.00074 0.00000 -0.03169 -0.03176 1.17827 D61 0.00299 0.00008 0.00000 0.00078 0.00065 0.00364 D62 -2.91253 0.00097 0.00000 0.02002 0.02018 -2.89235 D63 2.91729 -0.00088 0.00000 -0.01917 -0.01957 2.89772 D64 0.00177 0.00002 0.00000 0.00006 -0.00004 0.00173 D65 -1.15077 0.00016 0.00000 0.00462 0.00503 -1.14574 D66 -1.22541 0.00148 0.00000 0.03253 0.03243 -1.19298 D67 0.57227 0.00139 0.00000 0.01409 0.01414 0.58641 D68 -2.95142 -0.00026 0.00000 -0.02272 -0.02234 -2.97376 D69 1.76217 -0.00061 0.00000 -0.01309 -0.01284 1.74932 D70 1.68752 0.00071 0.00000 0.01482 0.01456 1.70208 D71 -2.79798 0.00062 0.00000 -0.00362 -0.00373 -2.80171 D72 -0.03849 -0.00102 0.00000 -0.04042 -0.04021 -0.07870 D73 1.20432 0.00029 0.00000 0.00256 0.00264 1.20696 D74 -2.97201 0.00053 0.00000 0.00295 0.00302 -2.96899 D75 -0.97340 0.00041 0.00000 0.00363 0.00373 -0.96968 D76 1.62839 -0.00047 0.00000 -0.01907 -0.01924 1.60915 D77 -2.54794 -0.00024 0.00000 -0.01869 -0.01885 -2.56680 D78 -0.54933 -0.00036 0.00000 -0.01800 -0.01815 -0.56748 D79 -0.54802 -0.00131 0.00000 -0.01659 -0.01658 -0.56460 D80 1.55883 -0.00108 0.00000 -0.01620 -0.01620 1.54263 D81 -2.72574 -0.00120 0.00000 -0.01552 -0.01549 -2.74124 D82 2.96049 0.00041 0.00000 0.02234 0.02247 2.98296 D83 -1.21584 0.00065 0.00000 0.02273 0.02285 -1.19299 D84 0.78277 0.00053 0.00000 0.02341 0.02356 0.80633 D85 0.00598 0.00015 0.00000 0.00684 0.00691 0.01289 D86 -2.17452 0.00056 0.00000 0.01469 0.01492 -2.15959 D87 2.09531 0.00049 0.00000 0.01146 0.01147 2.10678 D88 -2.08666 -0.00032 0.00000 0.00387 0.00388 -2.08278 D89 2.01602 0.00009 0.00000 0.01172 0.01190 2.02793 D90 0.00266 0.00002 0.00000 0.00850 0.00845 0.01111 D91 2.18221 -0.00053 0.00000 0.00077 0.00075 2.18297 D92 0.00172 -0.00012 0.00000 0.00862 0.00877 0.01049 D93 -2.01164 -0.00019 0.00000 0.00540 0.00532 -2.00633 D94 -0.56954 -0.00035 0.00000 -0.02921 -0.02982 -0.59936 D95 1.63048 -0.00087 0.00000 -0.03353 -0.03424 1.59624 D96 -2.59755 -0.00069 0.00000 -0.03126 -0.03178 -2.62934 Item Value Threshold Converged? Maximum Force 0.004354 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.183097 0.001800 NO RMS Displacement 0.034052 0.001200 NO Predicted change in Energy=-2.581424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917578 -0.856732 -0.092227 2 6 0 0.879020 -1.536766 -1.281682 3 6 0 0.875163 -0.156871 -1.275069 4 1 0 -0.892273 -0.863823 1.004740 5 1 0 1.268823 -2.193851 -2.042670 6 1 0 1.267475 0.514168 -2.022553 7 1 0 -1.958355 -0.855077 -0.448183 8 8 0 -0.239418 -2.002003 -0.600098 9 8 0 -0.241150 0.297037 -0.584289 10 6 0 2.642684 0.514856 0.032062 11 6 0 2.279676 -0.143274 1.192256 12 6 0 2.275060 -1.555411 1.192807 13 6 0 2.638025 -2.216889 0.034279 14 6 0 3.687377 -1.632106 -0.887398 15 6 0 3.682866 -0.074693 -0.896008 16 1 0 2.498647 1.591402 -0.034368 17 1 0 1.789296 0.398821 1.996350 18 1 0 1.779706 -2.093530 1.996561 19 1 0 2.489230 -3.292736 -0.032067 20 1 0 4.670304 -1.987814 -0.551554 21 1 0 3.549308 0.308858 -1.916145 22 1 0 3.566976 -2.030977 -1.902814 23 1 0 4.667436 0.289890 -0.575051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259428 0.000000 3 C 2.258947 1.379916 0.000000 4 H 1.097281 2.969521 2.970039 0.000000 5 H 3.220631 1.078337 2.212118 3.965604 0.000000 6 H 3.221799 2.214976 1.078395 3.965838 2.708094 7 H 1.099966 3.034817 3.033160 1.802108 3.840493 8 O 1.424598 1.389929 2.258846 2.072964 2.095855 9 O 1.425084 2.259197 1.389015 2.072816 3.257517 10 C 3.817351 3.007589 2.298682 3.916985 3.678193 11 C 3.518715 3.166075 2.839108 3.258161 3.961242 12 C 3.511752 2.841192 3.163232 3.247408 3.447960 13 C 3.808982 2.299656 3.010938 3.903279 2.487762 14 C 4.736994 2.837503 3.199243 5.014343 2.738543 15 C 4.735159 3.185586 2.834367 5.016718 3.410758 16 H 4.203249 3.736900 2.689144 4.313491 4.458014 17 H 3.642216 3.914153 3.441891 3.125439 4.827683 18 H 3.628780 3.445011 3.907992 3.104087 4.072647 19 H 4.188565 2.690306 3.739507 4.290588 2.596048 20 H 5.719681 3.887205 4.275385 5.884527 3.719670 21 H 4.963703 3.307463 2.789074 5.443747 3.388241 22 H 4.976776 2.802705 3.339490 5.449864 2.308158 23 H 5.721909 4.264750 3.882132 5.893823 4.457964 6 7 8 9 10 6 H 0.000000 7 H 3.841804 0.000000 8 O 3.259635 2.072019 0.000000 9 O 2.095638 2.072363 2.299095 0.000000 10 C 2.472376 4.824615 3.878236 2.956996 0.000000 11 C 3.433916 4.599850 3.607387 3.115212 1.382375 12 C 3.954355 4.594031 3.120345 3.594571 2.401767 13 C 3.683427 4.818092 2.954368 3.871963 2.731750 14 C 3.427972 5.715853 3.954628 4.387116 2.558561 15 C 2.729464 5.712523 4.380228 3.953890 1.513559 16 H 2.574703 5.101115 4.552978 3.079655 1.088168 17 H 4.054280 4.646816 4.076908 3.285235 2.144799 18 H 4.818272 4.635045 3.290574 4.057025 3.377524 19 H 4.466233 5.088845 3.071509 4.543830 3.811223 20 H 4.472471 6.725541 4.909982 5.417009 3.273410 21 H 2.293520 5.817561 4.628877 4.017655 2.158683 22 H 3.432172 5.833350 4.023250 4.654028 3.328563 23 H 3.702066 6.725188 5.415774 4.908599 2.125751 11 12 13 14 15 11 C 0.000000 12 C 1.412144 0.000000 13 C 2.401917 1.382565 0.000000 14 C 2.919452 2.515507 1.514133 0.000000 15 C 2.516841 2.921915 2.558540 1.557443 0.000000 16 H 2.135804 3.385023 3.811459 3.540020 2.218259 17 H 1.086696 2.168103 3.378166 4.005418 3.489349 18 H 2.168035 1.086724 2.145340 3.488459 4.008076 19 H 3.385556 2.136465 1.088113 2.219199 3.539345 20 H 3.486875 2.994488 2.127400 1.097936 2.180301 21 H 3.388000 3.842498 3.318733 2.201073 1.098012 22 H 3.847079 3.387932 2.156349 1.097572 2.203211 23 H 3.002065 3.500559 3.282336 2.179941 1.097867 16 17 18 19 20 16 H 0.000000 17 H 2.459521 0.000000 18 H 4.268521 2.492369 0.000000 19 H 4.884148 4.269892 2.461067 0.000000 20 H 4.218337 4.526372 3.854818 2.594180 0.000000 21 H 2.507966 4.291078 4.920592 4.200595 2.897144 22 H 4.213556 4.926210 4.289916 2.500654 1.745021 23 H 2.586488 3.861043 4.542341 4.227839 2.277827 21 22 23 21 H 0.000000 22 H 2.339940 0.000000 23 H 1.746168 2.891434 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 -2.478112 -0.002485 0.345241 2 6 0 -0.742313 -0.689139 -0.927757 3 6 0 -0.745008 0.690775 -0.926993 4 1 0 -2.399136 -0.004840 1.439674 5 1 0 -0.390631 -1.349835 -1.704036 6 1 0 -0.389356 1.358246 -1.695713 7 1 0 -3.535067 -0.001523 0.040659 8 8 0 -1.826322 -1.150501 -0.190211 9 8 0 -1.825888 1.148586 -0.184383 10 6 0 1.084794 1.366718 0.289092 11 6 0 0.778625 0.713921 1.468532 12 6 0 0.773188 -0.698196 1.475480 13 6 0 1.078598 -1.364987 0.303473 14 6 0 2.081922 -0.785064 -0.671016 15 6 0 2.077936 0.772300 -0.686201 16 1 0 0.938328 2.443083 0.225089 17 1 0 0.328528 1.259898 2.293291 18 1 0 0.317453 -1.232420 2.304864 19 1 0 0.926083 -2.440990 0.249194 20 1 0 3.079897 -1.140117 -0.382143 21 1 0 1.894826 1.151534 -1.700243 22 1 0 1.911711 -1.188235 -1.677568 23 1 0 3.077258 1.137466 -0.415425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9288711 1.0108407 0.9422167 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1667280851 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 2\endo\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.001004 -0.010517 0.000284 Ang= 1.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.507829731 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.000111539 0.000006828 -0.000755332 2 6 -0.000604584 -0.000445518 0.000339808 3 6 -0.000076140 0.000822764 0.000595436 4 1 -0.000269740 0.000007998 -0.000107580 5 1 -0.000598792 0.000149575 -0.001478014 6 1 -0.001001210 -0.000498442 -0.001719467 7 1 -0.000071845 -0.000004082 0.000038400 8 8 -0.000301557 0.000386814 0.000072816 9 8 -0.000377476 -0.000476339 0.000067185 10 6 0.000143485 0.000415511 0.000569669 11 6 0.000675271 -0.000404079 0.000427739 12 6 0.000709230 0.000212643 0.000418304 13 6 0.000348250 -0.000094602 0.000549534 14 6 0.000296306 -0.000212245 0.000119919 15 6 0.000710834 -0.000274733 -0.000227634 16 1 0.000413936 0.000091709 0.000446513 17 1 -0.000072133 0.000002692 -0.000057983 18 1 -0.000079952 -0.000005476 -0.000054953 19 1 0.000357010 -0.000073820 0.000446482 20 1 -0.000075572 0.000056348 0.000050317 21 1 -0.000046594 0.000398232 0.000420476 22 1 0.000004196 0.000012157 0.000047107 23 1 0.000028616 -0.000073936 -0.000208741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719467 RMS 0.000453158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001186703 RMS 0.000249433 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 --- -0.02819 0.00020 0.00219 0.00299 0.00391 Eigenvalues --- 0.00738 0.01028 0.01176 0.01212 0.01237 Eigenvalues --- 0.01551 0.01686 0.01894 0.02049 0.02778 Eigenvalues --- 0.02996 0.03219 0.03442 0.03512 0.03771 Eigenvalues --- 0.03961 0.05115 0.05442 0.05922 0.06192 Eigenvalues --- 0.06429 0.06821 0.07425 0.07791 0.08286 Eigenvalues --- 0.08950 0.09602 0.09800 0.10860 0.11418 Eigenvalues --- 0.11525 0.11990 0.13401 0.15880 0.18080 Eigenvalues --- 0.22056 0.23447 0.24269 0.25859 0.26510 Eigenvalues --- 0.27314 0.28885 0.29692 0.29906 0.30131 Eigenvalues --- 0.31348 0.32507 0.32814 0.33366 0.34552 Eigenvalues --- 0.34914 0.34949 0.35782 0.35851 0.37537 Eigenvalues --- 0.42370 0.44823 0.46924 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.49873 -0.47023 -0.22544 0.20488 0.18743 R13 D9 D28 R12 D13 1 -0.18356 -0.17765 -0.16615 -0.15980 0.14912 RFO step: Lambda0=1.332500154D-05 Lambda=-4.50315602D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01987533 RMS(Int)= 0.00036429 Iteration 2 RMS(Cart)= 0.00039652 RMS(Int)= 0.00015583 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07356 -0.00011 0.00000 -0.00006 -0.00006 2.07350 R2 2.07863 0.00006 0.00000 0.00161 0.00161 2.08025 R3 2.69210 -0.00022 0.00000 -0.00043 -0.00047 2.69163 R4 2.69302 -0.00023 0.00000 -0.00184 -0.00184 2.69117 R5 2.60766 0.00045 0.00000 0.00432 0.00428 2.61195 R6 2.03776 0.00028 0.00000 0.00276 0.00272 2.04048 R7 2.62659 0.00021 0.00000 -0.00126 -0.00128 2.62530 R8 4.34572 0.00119 0.00000 0.02015 0.02022 4.36594 R9 2.03787 0.00018 0.00000 0.00302 0.00315 2.04102 R10 2.62486 0.00024 0.00000 0.00143 0.00148 2.62634 R11 4.34388 0.00108 0.00000 0.00428 0.00394 4.34782 R12 4.70119 0.00111 0.00000 0.05931 0.05941 4.76060 R13 4.67211 0.00105 0.00000 0.07493 0.07496 4.74707 R14 4.33413 0.00026 0.00000 0.04918 0.04938 4.38351 R15 2.61231 0.00023 0.00000 0.00226 0.00221 2.61452 R16 2.86021 0.00027 0.00000 0.00146 0.00120 2.86141 R17 2.05634 0.00001 0.00000 0.00008 0.00008 2.05642 R18 2.66857 -0.00025 0.00000 -0.00237 -0.00240 2.66617 R19 2.05356 -0.00001 0.00000 -0.00002 -0.00002 2.05354 R20 2.61267 0.00012 0.00000 0.00162 0.00165 2.61432 R21 2.05361 0.00000 0.00000 -0.00003 -0.00003 2.05358 R22 2.86130 0.00011 0.00000 0.00098 0.00108 2.86238 R23 2.05623 0.00000 0.00000 0.00014 0.00014 2.05638 R24 2.94314 0.00005 0.00000 0.00071 0.00080 2.94394 R25 2.07480 -0.00007 0.00000 0.00001 0.00001 2.07481 R26 2.07411 -0.00005 0.00000 -0.00013 -0.00013 2.07398 R27 2.07494 -0.00012 0.00000 -0.00093 -0.00094 2.07400 R28 2.07467 -0.00006 0.00000 0.00003 0.00003 2.07470 A1 1.92340 -0.00016 0.00000 -0.00150 -0.00151 1.92189 A2 1.91795 0.00004 0.00000 -0.00211 -0.00201 1.91594 A3 1.91715 0.00004 0.00000 -0.00086 -0.00076 1.91639 A4 1.91374 0.00007 0.00000 0.00159 0.00166 1.91541 A5 1.91364 0.00008 0.00000 0.00167 0.00175 1.91538 A6 1.87740 -0.00006 0.00000 0.00129 0.00093 1.87833 A7 2.23158 -0.00017 0.00000 -0.01344 -0.01348 2.21810 A8 1.90722 -0.00021 0.00000 0.00046 0.00042 1.90764 A9 1.87040 -0.00013 0.00000 -0.00481 -0.00499 1.86541 A10 2.01859 0.00014 0.00000 0.00110 0.00094 2.01953 A11 1.80893 0.00070 0.00000 0.00534 0.00544 1.81437 A12 2.23688 -0.00020 0.00000 -0.02034 -0.02104 2.21584 A13 1.90859 -0.00022 0.00000 -0.00212 -0.00232 1.90627 A14 1.86794 -0.00012 0.00000 0.00223 0.00241 1.87035 A15 2.01943 0.00019 0.00000 -0.00084 -0.00119 2.01824 A16 1.81283 0.00067 0.00000 0.00401 0.00391 1.81674 A17 1.84843 0.00011 0.00000 -0.02247 -0.02316 1.82527 A18 0.93735 -0.00017 0.00000 -0.01566 -0.01557 0.92179 A19 1.86375 0.00025 0.00000 0.00243 0.00191 1.86566 A20 1.86358 0.00025 0.00000 0.00289 0.00255 1.86613 A21 1.70743 0.00027 0.00000 0.00511 0.00524 1.71266 A22 1.63678 -0.00001 0.00000 0.00210 0.00194 1.63873 A23 1.72400 0.00003 0.00000 0.00925 0.00923 1.73323 A24 2.15468 0.00023 0.00000 0.00019 0.00006 2.15474 A25 1.44304 -0.00010 0.00000 -0.00117 -0.00124 1.44181 A26 1.44639 0.00018 0.00000 0.01729 0.01741 1.46380 A27 2.10557 -0.00011 0.00000 -0.00278 -0.00272 2.10285 A28 2.08000 -0.00003 0.00000 -0.00267 -0.00277 2.07723 A29 2.02516 0.00001 0.00000 -0.00116 -0.00125 2.02391 A30 2.06834 0.00003 0.00000 -0.00026 -0.00031 2.06803 A31 2.09673 -0.00005 0.00000 -0.00004 0.00000 2.09673 A32 2.09103 0.00000 0.00000 0.00045 0.00046 2.09148 A33 2.06832 0.00003 0.00000 0.00074 0.00077 2.06910 A34 2.09088 0.00000 0.00000 0.00027 0.00025 2.09113 A35 2.09730 -0.00004 0.00000 -0.00077 -0.00079 2.09651 A36 1.70844 0.00026 0.00000 0.00132 0.00138 1.70982 A37 1.63840 -0.00001 0.00000 -0.00133 -0.00141 1.63699 A38 1.72433 0.00004 0.00000 0.01002 0.01003 1.73436 A39 2.15395 0.00023 0.00000 -0.00338 -0.00337 2.15058 A40 1.44008 -0.00009 0.00000 -0.00028 -0.00030 1.43978 A41 1.45352 0.00017 0.00000 0.01350 0.01354 1.46706 A42 2.10277 -0.00007 0.00000 -0.00008 -0.00011 2.10266 A43 2.08087 -0.00007 0.00000 -0.00311 -0.00319 2.07768 A44 2.02586 0.00002 0.00000 -0.00079 -0.00074 2.02512 A45 1.96879 0.00001 0.00000 -0.00013 -0.00025 1.96854 A46 1.88506 0.00003 0.00000 -0.00002 0.00007 1.88513 A47 1.92492 -0.00005 0.00000 -0.00050 -0.00052 1.92441 A48 1.90525 -0.00006 0.00000 -0.00070 -0.00068 1.90457 A49 1.93689 0.00004 0.00000 0.00090 0.00096 1.93785 A50 1.83740 0.00002 0.00000 0.00046 0.00044 1.83784 A51 1.96937 -0.00007 0.00000 -0.00021 -0.00016 1.96921 A52 1.92840 -0.00013 0.00000 -0.00412 -0.00427 1.92413 A53 1.88358 0.00009 0.00000 0.00091 0.00085 1.88444 A54 1.93349 0.00018 0.00000 0.00370 0.00374 1.93723 A55 1.90484 -0.00005 0.00000 0.00017 0.00022 1.90505 A56 1.83868 -0.00002 0.00000 -0.00049 -0.00041 1.83827 A57 1.76745 0.00033 0.00000 0.00910 0.00889 1.77635 D1 -2.00115 -0.00018 0.00000 -0.04957 -0.04951 -2.05066 D2 2.16539 -0.00005 0.00000 -0.04738 -0.04742 2.11797 D3 0.08543 -0.00015 0.00000 -0.05104 -0.05101 0.03442 D4 2.00461 0.00020 0.00000 0.04445 0.04439 2.04900 D5 -2.16250 0.00007 0.00000 0.04311 0.04315 -2.11935 D6 -0.08247 0.00017 0.00000 0.04672 0.04669 -0.03578 D7 -0.01037 0.00003 0.00000 0.01774 0.01760 0.00723 D8 2.59717 -0.00039 0.00000 -0.02985 -0.02964 2.56753 D9 -1.73272 0.00022 0.00000 -0.02507 -0.02499 -1.75771 D10 -2.60255 0.00044 0.00000 0.04031 0.03997 -2.56259 D11 0.00499 0.00002 0.00000 -0.00728 -0.00727 -0.00229 D12 1.95828 0.00063 0.00000 -0.00251 -0.00262 1.95566 D13 1.73128 -0.00020 0.00000 0.03630 0.03596 1.76724 D14 -1.94436 -0.00063 0.00000 -0.01129 -0.01128 -1.95564 D15 0.00893 -0.00002 0.00000 -0.00651 -0.00663 0.00230 D16 -0.05647 0.00008 0.00000 0.03636 0.03633 -0.02014 D17 -2.72303 0.00053 0.00000 0.06096 0.06092 -2.66211 D18 1.93310 0.00019 0.00000 0.03369 0.03348 1.96658 D19 0.98444 -0.00008 0.00000 0.00451 0.00455 0.98899 D20 -1.13629 -0.00005 0.00000 0.00464 0.00472 -1.13157 D21 3.10233 -0.00007 0.00000 0.00418 0.00420 3.10653 D22 -1.03143 -0.00011 0.00000 0.00354 0.00368 -1.02774 D23 3.13103 -0.00008 0.00000 0.00368 0.00385 3.13488 D24 1.08646 -0.00011 0.00000 0.00321 0.00334 1.08980 D25 -1.21777 -0.00010 0.00000 -0.05865 -0.05784 -1.27561 D26 2.48598 0.00045 0.00000 -0.00775 -0.00725 2.47872 D27 0.04857 -0.00012 0.00000 -0.02483 -0.02482 0.02376 D28 2.72991 -0.00060 0.00000 -0.07244 -0.07285 2.65706 D29 -1.94069 -0.00021 0.00000 -0.02845 -0.02851 -1.96920 D30 -1.00076 0.00014 0.00000 0.00696 0.00710 -0.99366 D31 1.12234 0.00007 0.00000 0.00538 0.00559 1.12793 D32 -3.11738 0.00009 0.00000 0.00604 0.00617 -3.11122 D33 1.01741 0.00015 0.00000 0.00735 0.00730 1.02472 D34 3.14051 0.00008 0.00000 0.00577 0.00579 -3.13689 D35 -1.09921 0.00010 0.00000 0.00643 0.00637 -1.09284 D36 -2.42261 0.00012 0.00000 -0.00303 -0.00313 -2.42573 D37 -0.29204 -0.00003 0.00000 -0.00720 -0.00731 -0.29935 D38 1.75901 -0.00003 0.00000 -0.01178 -0.01193 1.74708 D39 -0.39471 0.00036 0.00000 0.05149 0.05135 -0.34335 D40 0.41301 0.00013 0.00000 0.01165 0.01181 0.42482 D41 1.14508 -0.00002 0.00000 -0.00012 -0.00022 1.14486 D42 -1.74817 0.00005 0.00000 -0.00089 -0.00094 -1.74910 D43 1.20116 -0.00022 0.00000 -0.00889 -0.00901 1.19215 D44 -1.69208 -0.00014 0.00000 -0.00966 -0.00973 -1.70181 D45 -0.58519 -0.00016 0.00000 -0.00514 -0.00512 -0.59032 D46 2.80474 -0.00008 0.00000 -0.00590 -0.00584 2.79890 D47 2.97185 0.00017 0.00000 0.01317 0.01309 2.98494 D48 0.07860 0.00025 0.00000 0.01240 0.01237 0.09097 D49 -1.22414 -0.00017 0.00000 0.00418 0.00411 -1.22003 D50 0.95112 -0.00010 0.00000 0.00572 0.00562 0.95675 D51 2.95297 -0.00014 0.00000 0.00348 0.00336 2.95632 D52 -1.63141 -0.00006 0.00000 0.01219 0.01235 -1.61906 D53 0.54386 0.00002 0.00000 0.01374 0.01386 0.55772 D54 2.54570 -0.00002 0.00000 0.01149 0.01159 2.55729 D55 0.54577 0.00012 0.00000 0.01097 0.01095 0.55672 D56 2.72103 0.00020 0.00000 0.01252 0.01247 2.73350 D57 -1.56031 0.00016 0.00000 0.01027 0.01020 -1.55011 D58 -2.99884 -0.00021 0.00000 -0.00712 -0.00706 -3.00590 D59 -0.82357 -0.00013 0.00000 -0.00557 -0.00555 -0.82912 D60 1.17827 -0.00017 0.00000 -0.00781 -0.00782 1.17046 D61 0.00364 0.00000 0.00000 -0.00055 -0.00057 0.00307 D62 -2.89235 0.00009 0.00000 -0.00152 -0.00150 -2.89385 D63 2.89772 -0.00008 0.00000 0.00015 0.00008 2.89780 D64 0.00173 0.00001 0.00000 -0.00082 -0.00085 0.00088 D65 -1.14574 0.00004 0.00000 0.00110 0.00116 -1.14457 D66 -1.19298 0.00019 0.00000 0.00328 0.00333 -1.18965 D67 0.58641 0.00018 0.00000 0.00032 0.00033 0.58674 D68 -2.97376 -0.00015 0.00000 -0.01066 -0.01061 -2.98437 D69 1.74932 -0.00004 0.00000 0.00222 0.00225 1.75157 D70 1.70208 0.00011 0.00000 0.00441 0.00441 1.70649 D71 -2.80171 0.00010 0.00000 0.00145 0.00141 -2.80030 D72 -0.07870 -0.00023 0.00000 -0.00953 -0.00952 -0.08822 D73 1.20696 0.00013 0.00000 0.00685 0.00687 1.21383 D74 -2.96899 0.00009 0.00000 0.00589 0.00591 -2.96308 D75 -0.96968 0.00010 0.00000 0.00615 0.00620 -0.96348 D76 1.60915 0.00004 0.00000 0.00194 0.00192 1.61107 D77 -2.56680 -0.00001 0.00000 0.00097 0.00096 -2.56584 D78 -0.56748 0.00001 0.00000 0.00124 0.00125 -0.56624 D79 -0.56460 -0.00016 0.00000 0.00614 0.00613 -0.55847 D80 1.54263 -0.00021 0.00000 0.00517 0.00517 1.54780 D81 -2.74124 -0.00019 0.00000 0.00544 0.00546 -2.73578 D82 2.98296 0.00018 0.00000 0.01733 0.01732 3.00028 D83 -1.19299 0.00013 0.00000 0.01636 0.01636 -1.17663 D84 0.80633 0.00015 0.00000 0.01663 0.01664 0.82297 D85 0.01289 0.00001 0.00000 -0.01079 -0.01075 0.00213 D86 -2.15959 0.00010 0.00000 -0.00805 -0.00788 -2.16748 D87 2.10678 0.00005 0.00000 -0.00966 -0.00963 2.09715 D88 -2.08278 0.00000 0.00000 -0.01020 -0.01021 -2.09299 D89 2.02793 0.00009 0.00000 -0.00747 -0.00734 2.02058 D90 0.01111 0.00005 0.00000 -0.00907 -0.00909 0.00202 D91 2.18297 -0.00001 0.00000 -0.01086 -0.01088 2.17208 D92 0.01049 0.00008 0.00000 -0.00812 -0.00802 0.00247 D93 -2.00633 0.00003 0.00000 -0.00973 -0.00976 -2.01609 D94 -0.59936 -0.00017 0.00000 -0.01986 -0.02011 -0.61947 D95 1.59624 -0.00023 0.00000 -0.02045 -0.02072 1.57552 D96 -2.62934 -0.00020 0.00000 -0.01864 -0.01879 -2.64813 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.140651 0.001800 NO RMS Displacement 0.019843 0.001200 NO Predicted change in Energy=-2.313510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942548 -0.851435 -0.109517 2 6 0 0.872063 -1.540521 -1.267638 3 6 0 0.874177 -0.158347 -1.263165 4 1 0 -0.966702 -0.854295 0.987463 5 1 0 1.241740 -2.189711 -2.047260 6 1 0 1.240928 0.492984 -2.042774 7 1 0 -1.967628 -0.849992 -0.510781 8 8 0 -0.243591 -2.000206 -0.579146 9 8 0 -0.242623 0.298679 -0.573657 10 6 0 2.649198 0.513681 0.037297 11 6 0 2.299123 -0.145867 1.202043 12 6 0 2.298899 -1.556744 1.202459 13 6 0 2.652107 -2.218334 0.039943 14 6 0 3.690990 -1.630983 -0.892831 15 6 0 3.687830 -0.073122 -0.895274 16 1 0 2.511667 1.591606 -0.020656 17 1 0 1.815520 0.395050 2.011009 18 1 0 1.814305 -2.096707 2.011498 19 1 0 2.513755 -3.296170 -0.017357 20 1 0 4.677735 -1.988177 -0.570000 21 1 0 3.550252 0.318232 -1.911368 22 1 0 3.557554 -2.026702 -1.907776 23 1 0 4.673547 0.289559 -0.575635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260287 0.000000 3 C 2.260922 1.382184 0.000000 4 H 1.097250 2.989556 2.989734 0.000000 5 H 3.212001 1.079778 2.208246 3.983730 0.000000 6 H 3.211311 2.207270 1.080060 3.983859 2.682699 7 H 1.100819 3.018859 3.019985 1.801834 3.802060 8 O 1.424348 1.389249 2.260472 2.071296 2.097017 9 O 1.424108 2.259821 1.389797 2.071409 3.250681 10 C 3.845223 3.013438 2.300765 3.981069 3.692512 11 C 3.567415 3.175041 2.847433 3.348661 3.981624 12 C 3.567313 2.852631 3.172483 3.347209 3.475472 13 C 3.848675 2.310358 3.017063 3.981730 2.519200 14 C 4.763503 2.845174 3.200038 5.082603 2.764726 15 C 4.760629 3.196945 2.838881 5.081299 3.433711 16 H 4.231779 3.748798 2.699544 4.370102 4.474170 17 H 3.695578 3.922509 3.451462 3.217028 4.845592 18 H 3.694542 3.456862 3.919757 3.213446 4.100000 19 H 4.234531 2.709365 3.753157 4.368753 2.638708 20 H 5.752548 3.894899 4.277360 5.964147 3.745527 21 H 4.979965 3.322958 2.794400 5.493716 3.411374 22 H 4.986573 2.803215 3.332685 5.497804 2.325730 23 H 5.749754 4.275435 3.886969 5.963564 4.482160 6 7 8 9 10 6 H 0.000000 7 H 3.800713 0.000000 8 O 3.249923 2.073637 0.000000 9 O 2.096898 2.073413 2.298891 0.000000 10 C 2.512041 4.845108 3.881733 2.963464 0.000000 11 C 3.472283 4.651314 3.616158 3.132284 1.383542 12 C 3.981486 4.651660 3.136085 3.613380 2.401452 13 C 3.698700 4.849495 2.969160 3.884754 2.732018 14 C 3.440409 5.725022 3.964297 4.393037 2.559307 15 C 2.761261 5.721500 4.389721 3.961077 1.514193 16 H 2.628823 5.125008 4.561192 3.092504 1.088208 17 H 4.095473 4.713996 4.084861 3.305410 2.145841 18 H 4.844831 4.713725 3.309937 4.080668 3.377668 19 H 4.481082 5.129332 3.098077 4.563992 3.812650 20 H 4.487412 6.742390 4.921349 5.425831 3.277661 21 H 2.319652 5.811488 4.641467 4.021909 2.155782 22 H 3.425464 5.819268 4.026743 4.650657 3.325953 23 H 3.738550 6.738545 5.424139 4.916179 2.126948 11 12 13 14 15 11 C 0.000000 12 C 1.410877 0.000000 13 C 2.402123 1.383439 0.000000 14 C 2.920849 2.516679 1.514704 0.000000 15 C 2.516453 2.920744 2.559157 1.557865 0.000000 16 H 2.135177 3.384286 3.813010 3.540703 2.218026 17 H 1.086687 2.167235 3.378573 4.006805 3.488726 18 H 2.167035 1.086708 2.145632 3.489123 4.006783 19 H 3.384880 2.135350 1.088189 2.219277 3.540795 20 H 3.491710 2.997767 2.127951 1.097940 2.180172 21 H 3.387336 3.844131 3.323921 2.203784 1.097513 22 H 3.846058 3.388014 2.156424 1.097502 2.204224 23 H 2.997937 3.494197 3.279434 2.180484 1.097883 16 17 18 19 20 16 H 0.000000 17 H 2.458461 0.000000 18 H 4.268445 2.491757 0.000000 19 H 4.887778 4.269299 2.458495 0.000000 20 H 4.220009 4.531407 3.856831 2.588257 0.000000 21 H 2.504982 4.289550 4.922837 4.210167 2.896551 22 H 4.212750 4.925083 4.290050 2.504945 1.745261 23 H 2.584000 3.856187 4.534622 4.223012 2.277747 21 22 23 21 H 0.000000 22 H 2.344948 0.000000 23 H 1.745508 2.895705 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 -2.504947 -0.002164 0.332950 2 6 0 -0.752908 -0.689845 -0.918590 3 6 0 -0.751601 0.692331 -0.914137 4 1 0 -2.471661 -0.005075 1.429691 5 1 0 -0.424046 -1.338732 -1.716535 6 1 0 -0.426639 1.343962 -1.711824 7 1 0 -3.549621 -0.001481 -0.014122 8 8 0 -1.830659 -1.150392 -0.172692 9 8 0 -1.831133 1.148492 -0.167100 10 6 0 1.088534 1.365657 0.291705 11 6 0 0.800385 0.705809 1.473128 12 6 0 0.801243 -0.705068 1.473457 13 6 0 1.093631 -1.366356 0.294003 14 6 0 2.081838 -0.778192 -0.691816 15 6 0 2.077383 0.779666 -0.693980 16 1 0 0.947349 2.443480 0.241104 17 1 0 0.359371 1.246337 2.306330 18 1 0 0.360056 -1.245421 2.306708 19 1 0 0.953280 -2.444294 0.243946 20 1 0 3.084392 -1.134652 -0.421087 21 1 0 1.886528 1.170947 -1.701456 22 1 0 1.895771 -1.173981 -1.698415 23 1 0 3.078204 1.143081 -0.426336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9289604 1.0019496 0.9345174 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9269986791 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= 225 RedAO= T EigKep= 1.05D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 2\endo\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002046 -0.002663 -0.000558 Ang= -0.39 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=329172976. 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) = -500.508079660 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 0.000031115 0.000014990 0.000097701 2 6 -0.000117635 -0.000155796 0.000196592 3 6 -0.000444138 0.000186987 -0.000185105 4 1 -0.000208049 -0.000006326 -0.000227534 5 1 0.000051114 -0.000093124 -0.000209689 6 1 0.000044568 0.000010219 -0.000151021 7 1 -0.000011481 -0.000010526 -0.000069187 8 8 0.000115404 0.000195974 0.000166534 9 8 0.000158193 -0.000133381 0.000287820 10 6 -0.000042237 0.000235131 0.000228607 11 6 0.000013382 -0.000039933 -0.000075912 12 6 0.000086574 -0.000101721 -0.000183662 13 6 0.000098661 -0.000010532 0.000157083 14 6 -0.000020591 0.000110172 0.000073865 15 6 0.000219146 -0.000217898 -0.000170488 16 1 0.000029653 0.000012479 0.000050857 17 1 -0.000024080 0.000001705 -0.000024974 18 1 -0.000007389 -0.000023698 -0.000006002 19 1 0.000049635 0.000013165 0.000026516 20 1 -0.000074490 0.000008090 0.000020932 21 1 0.000062413 0.000016558 0.000014286 22 1 0.000012598 0.000048786 0.000025891 23 1 -0.000022365 -0.000061322 -0.000043111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444138 RMS 0.000127034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222445 RMS 0.000056246 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02812 0.00032 0.00110 0.00306 0.00390 Eigenvalues --- 0.00753 0.01027 0.01185 0.01216 0.01241 Eigenvalues --- 0.01554 0.01687 0.01891 0.02050 0.02777 Eigenvalues --- 0.02993 0.03217 0.03445 0.03509 0.03768 Eigenvalues --- 0.03961 0.05110 0.05439 0.05916 0.06182 Eigenvalues --- 0.06413 0.06816 0.07415 0.07785 0.08284 Eigenvalues --- 0.08947 0.09590 0.09794 0.10857 0.11417 Eigenvalues --- 0.11524 0.11976 0.13392 0.15874 0.18056 Eigenvalues --- 0.22044 0.23436 0.24265 0.25849 0.26495 Eigenvalues --- 0.27307 0.28873 0.29687 0.29887 0.30129 Eigenvalues --- 0.31345 0.32503 0.32776 0.33361 0.34516 Eigenvalues --- 0.34914 0.34949 0.35782 0.35851 0.37525 Eigenvalues --- 0.42360 0.44819 0.46917 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 R13 1 0.50058 0.47281 0.22171 -0.20037 0.18906 D17 D9 R12 D28 D13 1 -0.18360 0.17474 0.16390 0.16273 -0.14459 RFO step: Lambda0=7.849445049D-07 Lambda=-1.04568325D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02470215 RMS(Int)= 0.00079996 Iteration 2 RMS(Cart)= 0.00096512 RMS(Int)= 0.00025165 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00025165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07350 -0.00022 0.00000 -0.00107 -0.00107 2.07243 R2 2.08025 0.00004 0.00000 0.00282 0.00282 2.08306 R3 2.69163 -0.00003 0.00000 -0.00230 -0.00232 2.68931 R4 2.69117 -0.00003 0.00000 -0.00173 -0.00178 2.68940 R5 2.61195 0.00013 0.00000 0.00251 0.00246 2.61441 R6 2.04048 0.00019 0.00000 0.00173 0.00173 2.04221 R7 2.62530 -0.00003 0.00000 -0.00033 -0.00030 2.62500 R8 4.36594 0.00009 0.00000 -0.01960 -0.01957 4.34637 R9 2.04102 0.00013 0.00000 0.00115 0.00113 2.04215 R10 2.62634 0.00001 0.00000 -0.00158 -0.00159 2.62475 R11 4.34782 0.00008 0.00000 0.00195 0.00197 4.34979 R12 4.76060 0.00006 0.00000 0.00069 0.00066 4.76126 R13 4.74707 0.00007 0.00000 0.01295 0.01294 4.76001 R14 4.38351 0.00011 0.00000 0.03556 0.03554 4.41905 R15 2.61452 -0.00005 0.00000 0.00063 0.00058 2.61510 R16 2.86141 0.00019 0.00000 0.00132 0.00131 2.86272 R17 2.05642 0.00001 0.00000 0.00004 0.00004 2.05646 R18 2.66617 0.00004 0.00000 -0.00144 -0.00153 2.66464 R19 2.05354 -0.00001 0.00000 -0.00020 -0.00020 2.05334 R20 2.61432 -0.00021 0.00000 0.00112 0.00108 2.61540 R21 2.05358 0.00001 0.00000 -0.00028 -0.00028 2.05330 R22 2.86238 -0.00004 0.00000 -0.00017 -0.00007 2.86231 R23 2.05638 -0.00002 0.00000 0.00013 0.00013 2.05651 R24 2.94394 -0.00011 0.00000 -0.00120 -0.00101 2.94293 R25 2.07481 -0.00006 0.00000 -0.00035 -0.00035 2.07445 R26 2.07398 -0.00004 0.00000 0.00010 0.00010 2.07408 R27 2.07400 0.00000 0.00000 -0.00023 -0.00023 2.07377 R28 2.07470 -0.00005 0.00000 -0.00014 -0.00014 2.07456 A1 1.92189 -0.00008 0.00000 -0.00188 -0.00190 1.92000 A2 1.91594 0.00004 0.00000 -0.00155 -0.00118 1.91477 A3 1.91639 0.00007 0.00000 -0.00203 -0.00167 1.91472 A4 1.91541 0.00001 0.00000 0.00201 0.00235 1.91776 A5 1.91538 0.00001 0.00000 0.00213 0.00249 1.91787 A6 1.87833 -0.00005 0.00000 0.00140 -0.00005 1.87828 A7 2.21810 -0.00001 0.00000 -0.00486 -0.00473 2.21337 A8 1.90764 -0.00007 0.00000 -0.00208 -0.00254 1.90510 A9 1.86541 0.00001 0.00000 0.00327 0.00327 1.86868 A10 2.01953 0.00005 0.00000 0.00260 0.00280 2.02233 A11 1.81437 0.00011 0.00000 -0.00574 -0.00546 1.80891 A12 2.21584 -0.00004 0.00000 -0.00237 -0.00231 2.21353 A13 1.90627 -0.00003 0.00000 0.00091 0.00043 1.90670 A14 1.87035 -0.00004 0.00000 -0.00295 -0.00294 1.86741 A15 2.01824 0.00008 0.00000 0.00624 0.00655 2.02479 A16 1.81674 0.00006 0.00000 -0.01219 -0.01200 1.80474 A17 1.82527 0.00004 0.00000 -0.00118 -0.00127 1.82399 A18 0.92179 0.00002 0.00000 -0.00476 -0.00476 0.91703 A19 1.86566 0.00010 0.00000 0.00265 0.00082 1.86649 A20 1.86613 0.00006 0.00000 0.00137 -0.00054 1.86559 A21 1.71266 -0.00002 0.00000 -0.00575 -0.00571 1.70695 A22 1.63873 0.00002 0.00000 0.00490 0.00483 1.64356 A23 1.73323 0.00000 0.00000 0.00269 0.00271 1.73595 A24 2.15474 0.00001 0.00000 -0.00647 -0.00645 2.14829 A25 1.44181 -0.00001 0.00000 0.00342 0.00338 1.44519 A26 1.46380 0.00002 0.00000 0.00505 0.00509 1.46889 A27 2.10285 -0.00006 0.00000 -0.00078 -0.00078 2.10208 A28 2.07723 0.00003 0.00000 -0.00019 -0.00024 2.07699 A29 2.02391 0.00003 0.00000 0.00031 0.00035 2.02426 A30 2.06803 0.00002 0.00000 0.00052 0.00055 2.06859 A31 2.09673 -0.00002 0.00000 0.00012 0.00010 2.09683 A32 2.09148 0.00001 0.00000 0.00006 0.00004 2.09152 A33 2.06910 0.00004 0.00000 -0.00085 -0.00081 2.06828 A34 2.09113 0.00001 0.00000 0.00053 0.00051 2.09164 A35 2.09651 -0.00004 0.00000 0.00014 0.00012 2.09663 A36 1.70982 -0.00002 0.00000 -0.00275 -0.00272 1.70710 A37 1.63699 0.00001 0.00000 0.00428 0.00423 1.64121 A38 1.73436 0.00002 0.00000 0.00350 0.00353 1.73788 A39 2.15058 0.00001 0.00000 -0.00257 -0.00258 2.14800 A40 1.43978 0.00000 0.00000 0.00565 0.00569 1.44547 A41 1.46706 0.00000 0.00000 0.00117 0.00118 1.46824 A42 2.10266 -0.00001 0.00000 0.00124 0.00120 2.10387 A43 2.07768 -0.00001 0.00000 -0.00140 -0.00146 2.07623 A44 2.02512 0.00002 0.00000 -0.00184 -0.00175 2.02336 A45 1.96854 0.00008 0.00000 0.00023 0.00019 1.96873 A46 1.88513 -0.00004 0.00000 0.00056 0.00058 1.88570 A47 1.92441 -0.00001 0.00000 -0.00106 -0.00105 1.92336 A48 1.90457 -0.00002 0.00000 0.00057 0.00056 1.90513 A49 1.93785 -0.00004 0.00000 -0.00033 -0.00029 1.93756 A50 1.83784 0.00002 0.00000 0.00007 0.00006 1.83790 A51 1.96921 -0.00005 0.00000 -0.00046 -0.00051 1.96870 A52 1.92413 -0.00002 0.00000 -0.00035 -0.00040 1.92373 A53 1.88444 0.00004 0.00000 0.00051 0.00054 1.88498 A54 1.93723 0.00006 0.00000 0.00088 0.00098 1.93821 A55 1.90505 -0.00003 0.00000 -0.00023 -0.00023 1.90482 A56 1.83827 0.00000 0.00000 -0.00035 -0.00038 1.83789 A57 1.77635 0.00001 0.00000 -0.00726 -0.00728 1.76906 D1 -2.05066 -0.00016 0.00000 -0.09771 -0.09751 -2.14816 D2 2.11797 -0.00010 0.00000 -0.09568 -0.09591 2.02206 D3 0.03442 -0.00008 0.00000 -0.10021 -0.10022 -0.06580 D4 2.04900 0.00017 0.00000 0.09991 0.09968 2.14868 D5 -2.11935 0.00013 0.00000 0.09765 0.09785 -2.02150 D6 -0.03578 0.00011 0.00000 0.10211 0.10207 0.06629 D7 0.00723 -0.00004 0.00000 -0.01510 -0.01511 -0.00787 D8 2.56753 0.00002 0.00000 -0.00402 -0.00408 2.56345 D9 -1.75771 0.00005 0.00000 -0.01922 -0.01925 -1.77696 D10 -2.56259 -0.00001 0.00000 -0.00796 -0.00786 -2.57045 D11 -0.00229 0.00005 0.00000 0.00312 0.00317 0.00088 D12 1.95566 0.00008 0.00000 -0.01208 -0.01200 1.94365 D13 1.76724 -0.00011 0.00000 -0.00198 -0.00198 1.76526 D14 -1.95564 -0.00005 0.00000 0.00910 0.00905 -1.94660 D15 0.00230 -0.00001 0.00000 -0.00610 -0.00612 -0.00382 D16 -0.02014 0.00002 0.00000 0.06079 0.06073 0.04059 D17 -2.66211 0.00006 0.00000 0.06954 0.06960 -2.59251 D18 1.96658 0.00006 0.00000 0.06082 0.06071 2.02729 D19 0.98899 0.00002 0.00000 0.00773 0.00767 0.99666 D20 -1.13157 0.00003 0.00000 0.00603 0.00603 -1.12555 D21 3.10653 0.00001 0.00000 0.00642 0.00631 3.11284 D22 -1.02774 0.00004 0.00000 0.01130 0.01165 -1.01610 D23 3.13488 0.00005 0.00000 0.00961 0.01000 -3.13830 D24 1.08980 0.00003 0.00000 0.01000 0.01029 1.10009 D25 -1.27561 0.00008 0.00000 -0.01086 -0.01083 -1.28644 D26 2.47872 0.00005 0.00000 -0.02083 -0.02054 2.45818 D27 0.02376 -0.00010 0.00000 -0.06575 -0.06573 -0.04197 D28 2.65706 -0.00009 0.00000 -0.05901 -0.05905 2.59801 D29 -1.96920 -0.00007 0.00000 -0.05673 -0.05667 -2.02587 D30 -0.99366 0.00004 0.00000 0.00360 0.00366 -0.99000 D31 1.12793 -0.00001 0.00000 0.00286 0.00290 1.13083 D32 -3.11122 0.00002 0.00000 0.00469 0.00478 -3.10643 D33 1.02472 0.00002 0.00000 -0.00227 -0.00256 1.02215 D34 -3.13689 -0.00004 0.00000 -0.00301 -0.00332 -3.14021 D35 -1.09284 0.00000 0.00000 -0.00119 -0.00144 -1.09428 D36 -2.42573 0.00008 0.00000 -0.00510 -0.00507 -2.43080 D37 -0.29935 0.00001 0.00000 -0.00534 -0.00533 -0.30468 D38 1.74708 0.00003 0.00000 -0.00668 -0.00660 1.74048 D39 -0.34335 0.00004 0.00000 0.01971 0.01966 -0.32369 D40 0.42482 0.00002 0.00000 0.00760 0.00760 0.43242 D41 1.14486 0.00004 0.00000 0.00383 0.00378 1.14865 D42 -1.74910 0.00003 0.00000 0.00066 0.00063 -1.74848 D43 1.19215 -0.00001 0.00000 0.00117 0.00114 1.19329 D44 -1.70181 -0.00002 0.00000 -0.00201 -0.00202 -1.70384 D45 -0.59032 0.00004 0.00000 0.00179 0.00178 -0.58854 D46 2.79890 0.00003 0.00000 -0.00138 -0.00138 2.79753 D47 2.98494 0.00004 0.00000 0.00342 0.00341 2.98835 D48 0.09097 0.00002 0.00000 0.00025 0.00026 0.09123 D49 -1.22003 -0.00002 0.00000 0.01121 0.01120 -1.20884 D50 0.95675 0.00001 0.00000 0.01175 0.01180 0.96855 D51 2.95632 0.00002 0.00000 0.01143 0.01144 2.96777 D52 -1.61906 -0.00003 0.00000 0.01304 0.01303 -1.60603 D53 0.55772 0.00000 0.00000 0.01359 0.01364 0.57135 D54 2.55729 0.00001 0.00000 0.01327 0.01328 2.57057 D55 0.55672 -0.00004 0.00000 0.00730 0.00730 0.56402 D56 2.73350 -0.00001 0.00000 0.00785 0.00791 2.74141 D57 -1.55011 0.00000 0.00000 0.00753 0.00755 -1.54256 D58 -3.00590 -0.00004 0.00000 0.00560 0.00559 -3.00031 D59 -0.82912 -0.00001 0.00000 0.00615 0.00619 -0.82293 D60 1.17046 0.00000 0.00000 0.00583 0.00583 1.17629 D61 0.00307 -0.00001 0.00000 -0.00627 -0.00630 -0.00323 D62 -2.89385 -0.00001 0.00000 -0.00545 -0.00544 -2.89929 D63 2.89780 0.00000 0.00000 -0.00311 -0.00314 2.89466 D64 0.00088 0.00000 0.00000 -0.00228 -0.00229 -0.00141 D65 -1.14457 -0.00001 0.00000 -0.00155 -0.00148 -1.14606 D66 -1.18965 -0.00001 0.00000 -0.00491 -0.00491 -1.19457 D67 0.58674 -0.00001 0.00000 0.00211 0.00212 0.58886 D68 -2.98437 -0.00001 0.00000 -0.00359 -0.00354 -2.98791 D69 1.75157 0.00000 0.00000 -0.00232 -0.00228 1.74929 D70 1.70649 0.00000 0.00000 -0.00568 -0.00571 1.70078 D71 -2.80030 0.00000 0.00000 0.00134 0.00132 -2.79898 D72 -0.08822 -0.00001 0.00000 -0.00436 -0.00434 -0.09256 D73 1.21383 -0.00001 0.00000 0.00658 0.00660 1.22043 D74 -2.96308 -0.00001 0.00000 0.00782 0.00781 -2.95526 D75 -0.96348 -0.00001 0.00000 0.00765 0.00765 -0.95583 D76 1.61107 0.00003 0.00000 0.00772 0.00777 1.61884 D77 -2.56584 0.00002 0.00000 0.00896 0.00898 -2.55686 D78 -0.56624 0.00002 0.00000 0.00879 0.00882 -0.55742 D79 -0.55847 0.00002 0.00000 0.00695 0.00698 -0.55150 D80 1.54780 0.00001 0.00000 0.00819 0.00819 1.55599 D81 -2.73578 0.00001 0.00000 0.00802 0.00803 -2.72776 D82 3.00028 0.00002 0.00000 0.01241 0.01244 3.01272 D83 -1.17663 0.00002 0.00000 0.01365 0.01365 -1.16298 D84 0.82297 0.00002 0.00000 0.01348 0.01349 0.83646 D85 0.00213 -0.00001 0.00000 -0.01092 -0.01093 -0.00880 D86 -2.16748 0.00001 0.00000 -0.01080 -0.01078 -2.17826 D87 2.09715 0.00000 0.00000 -0.01073 -0.01074 2.08641 D88 -2.09299 0.00001 0.00000 -0.01217 -0.01216 -2.10515 D89 2.02058 0.00003 0.00000 -0.01204 -0.01201 2.00857 D90 0.00202 0.00001 0.00000 -0.01197 -0.01197 -0.00995 D91 2.17208 0.00001 0.00000 -0.01240 -0.01240 2.15968 D92 0.00247 0.00003 0.00000 -0.01227 -0.01225 -0.00978 D93 -2.01609 0.00002 0.00000 -0.01220 -0.01221 -2.02830 D94 -0.61947 0.00000 0.00000 -0.01093 -0.01091 -0.63038 D95 1.57552 -0.00003 0.00000 -0.01114 -0.01115 1.56437 D96 -2.64813 -0.00003 0.00000 -0.01117 -0.01114 -2.65927 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.202236 0.001800 NO RMS Displacement 0.024627 0.001200 NO Predicted change in Energy=-5.667981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964089 -0.849574 -0.122290 2 6 0 0.871503 -1.545767 -1.241611 3 6 0 0.871252 -0.162289 -1.245862 4 1 0 -1.073721 -0.846393 0.968896 5 1 0 1.222523 -2.195743 -2.030416 6 1 0 1.228198 0.483083 -2.035739 7 1 0 -1.956979 -0.850620 -0.601095 8 8 0 -0.230203 -1.999554 -0.527539 9 8 0 -0.229269 0.297538 -0.534095 10 6 0 2.657853 0.514760 0.037878 11 6 0 2.312716 -0.146254 1.203633 12 6 0 2.316310 -1.556316 1.204402 13 6 0 2.661149 -2.216550 0.037930 14 6 0 3.691668 -1.628462 -0.903559 15 6 0 3.694592 -0.071139 -0.898488 16 1 0 2.519993 1.592776 -0.018019 17 1 0 1.832438 0.393552 2.015178 18 1 0 1.839970 -2.097770 2.017139 19 1 0 2.528010 -3.295285 -0.016038 20 1 0 4.680593 -1.991545 -0.594915 21 1 0 3.558138 0.326608 -1.912118 22 1 0 3.543761 -2.018457 -1.918772 23 1 0 4.681893 0.285878 -0.577620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259859 0.000000 3 C 2.259038 1.383485 0.000000 4 H 1.096684 3.026443 3.025900 0.000000 5 H 3.199123 1.080693 2.207680 4.011153 0.000000 6 H 3.200529 2.207737 1.080657 4.011753 2.678837 7 H 1.102309 2.982248 2.981345 1.801398 3.736516 8 O 1.423119 1.389092 2.259366 2.068965 2.099415 9 O 1.423169 2.260541 1.388956 2.068975 3.250096 10 C 3.873697 3.012293 2.301809 4.079727 3.699303 11 C 3.604190 3.164642 2.842200 3.466014 3.980955 12 C 3.608409 2.840873 3.167854 3.471565 3.474088 13 C 3.877711 2.300002 3.011950 4.085741 2.519550 14 C 4.784676 2.841558 3.197120 5.179445 2.772777 15 C 4.786622 3.203450 2.846089 5.179281 3.450555 16 H 4.256145 3.750353 2.702998 4.454023 4.481746 17 H 3.732920 3.910375 3.444883 3.328352 4.841826 18 H 3.741376 3.444138 3.915568 3.339813 4.095551 19 H 4.264686 2.703121 3.751397 4.465382 2.640267 20 H 5.778401 3.889230 4.275627 6.071986 3.749748 21 H 5.003742 3.342661 2.811098 5.579453 3.439673 22 H 4.991427 2.796953 3.322720 5.570772 2.330674 23 H 5.776997 4.279590 3.894661 6.066370 4.498478 6 7 8 9 10 6 H 0.000000 7 H 3.739294 0.000000 8 O 3.250398 2.075383 0.000000 9 O 2.100850 2.075509 2.297101 0.000000 10 C 2.518889 4.854815 3.870702 2.951239 0.000000 11 C 3.473582 4.688654 3.591395 3.111003 1.383851 12 C 3.980156 4.692422 3.111400 3.597098 2.401413 13 C 3.693436 4.858109 2.954109 3.873288 2.731312 14 C 3.436442 5.709968 3.957294 4.384030 2.558998 15 C 2.771930 5.712818 4.388668 3.957952 1.514888 16 H 2.640330 5.133560 4.552803 3.082599 1.088232 17 H 4.096712 4.769961 4.055472 3.280038 2.146093 18 H 4.843643 4.777798 3.281866 4.065470 3.378123 19 H 4.477138 5.141382 3.090031 4.558437 3.812638 20 H 4.485397 6.734918 4.911265 5.417596 3.282296 21 H 2.338458 5.789747 4.656138 4.030415 2.156015 22 H 3.410749 5.775661 4.022275 4.638632 3.321219 23 H 3.754066 6.735489 5.417970 4.911369 2.127901 11 12 13 14 15 11 C 0.000000 12 C 1.410067 0.000000 13 C 2.401332 1.384008 0.000000 14 C 2.922106 2.517998 1.514668 0.000000 15 C 2.516771 2.920198 2.558842 1.557333 0.000000 16 H 2.135327 3.384166 3.812351 3.540250 2.218901 17 H 1.086583 2.166443 3.377707 4.008029 3.488984 18 H 2.166494 1.086560 2.146092 3.489915 4.005963 19 H 3.383836 2.135019 1.088259 2.218128 3.540445 20 H 3.499531 3.002799 2.128210 1.097754 2.179980 21 H 3.388596 3.847108 3.327902 2.203932 1.097392 22 H 3.843180 3.387392 2.155674 1.097557 2.203582 23 H 2.995430 3.487874 3.274822 2.179789 1.097808 16 17 18 19 20 16 H 0.000000 17 H 2.458609 0.000000 18 H 4.269007 2.491334 0.000000 19 H 4.888068 4.268159 2.457895 0.000000 20 H 4.224732 4.540184 3.860473 2.582334 0.000000 21 H 2.503706 4.290243 4.926335 4.215969 2.892881 22 H 4.207370 4.921624 4.289591 2.506479 1.745196 23 H 2.587460 3.854036 4.526708 4.216553 2.277490 21 22 23 21 H 0.000000 22 H 2.345118 0.000000 23 H 1.745099 2.898965 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 -2.533884 0.001452 0.294992 2 6 0 -0.751004 -0.693566 -0.907194 3 6 0 -0.751381 0.689916 -0.909978 4 1 0 -2.593892 0.003488 1.390031 5 1 0 -0.436167 -1.342714 -1.711794 6 1 0 -0.430611 1.336116 -1.714560 7 1 0 -3.547477 0.000909 -0.138270 8 8 0 -1.819197 -1.148101 -0.144344 9 8 0 -1.818451 1.148995 -0.148528 10 6 0 1.091660 1.365617 0.292085 11 6 0 0.799742 0.703380 1.471606 12 6 0 0.803299 -0.706682 1.470732 13 6 0 1.094824 -1.365692 0.289123 14 6 0 2.081592 -0.776615 -0.697537 15 6 0 2.084817 0.780701 -0.690972 16 1 0 0.951457 2.443691 0.243631 17 1 0 0.356806 1.242334 2.304672 18 1 0 0.364301 -1.248989 2.303677 19 1 0 0.959323 -2.444370 0.240120 20 1 0 3.083485 -1.140023 -0.434464 21 1 0 1.902531 1.179511 -1.696949 22 1 0 1.887754 -1.165545 -1.705403 23 1 0 3.085678 1.137381 -0.414857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9377768 1.0011393 0.9321088 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0195716269 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= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 2\endo\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 0.000907 0.000262 Ang= -0.11 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=329172976. 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) = -500.508175703 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215165 -0.000045985 0.000572049 2 6 0.000247246 0.000025080 -0.000405946 3 6 0.000905598 0.000066325 -0.000257323 4 1 -0.000003240 0.000008537 -0.000351973 5 1 0.000202559 0.000029211 0.000102357 6 1 -0.000085651 0.000036630 0.000101181 7 1 0.000089693 0.000011222 -0.000312673 8 8 -0.000311306 -0.000282112 0.000661434 9 8 -0.000265644 0.000148487 0.000373717 10 6 -0.000092560 -0.000090615 -0.000255609 11 6 0.000033375 0.000125621 0.000027143 12 6 0.000004641 -0.000056919 -0.000080544 13 6 -0.000210645 -0.000017474 -0.000178198 14 6 -0.000066062 0.000063961 -0.000091208 15 6 -0.000128605 0.000037739 0.000106992 16 1 -0.000011172 -0.000019211 0.000005168 17 1 -0.000017533 0.000020210 0.000000393 18 1 -0.000026939 -0.000024012 -0.000010338 19 1 -0.000053064 0.000010859 -0.000038584 20 1 0.000022529 -0.000011253 0.000035759 21 1 -0.000032857 -0.000074803 -0.000067466 22 1 0.000016197 -0.000000885 0.000013894 23 1 -0.000001395 0.000039386 0.000049777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905598 RMS 0.000204910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648944 RMS 0.000084094 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02822 -0.00011 0.00044 0.00310 0.00391 Eigenvalues --- 0.00754 0.01028 0.01193 0.01219 0.01250 Eigenvalues --- 0.01555 0.01687 0.01895 0.02050 0.02777 Eigenvalues --- 0.02992 0.03217 0.03446 0.03508 0.03767 Eigenvalues --- 0.03962 0.05110 0.05439 0.05916 0.06183 Eigenvalues --- 0.06414 0.06816 0.07415 0.07784 0.08284 Eigenvalues --- 0.08946 0.09574 0.09784 0.10854 0.11417 Eigenvalues --- 0.11524 0.11971 0.13389 0.15871 0.18055 Eigenvalues --- 0.22036 0.23382 0.24265 0.25800 0.26490 Eigenvalues --- 0.27298 0.28849 0.29656 0.29813 0.30129 Eigenvalues --- 0.31344 0.32500 0.32762 0.33353 0.34505 Eigenvalues --- 0.34914 0.34949 0.35782 0.35851 0.37477 Eigenvalues --- 0.42320 0.44818 0.46917 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.50152 0.47292 0.22110 -0.19994 -0.19020 R13 D9 D28 R12 D13 1 0.18685 0.17561 0.16928 0.16348 -0.14523 RFO step: Lambda0=2.355899763D-06 Lambda=-4.22749792D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05143514 RMS(Int)= 0.02514335 Iteration 2 RMS(Cart)= 0.03289354 RMS(Int)= 0.00344669 Iteration 3 RMS(Cart)= 0.00167343 RMS(Int)= 0.00309544 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00309544 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00309544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07243 -0.00035 0.00000 -0.00609 -0.00609 2.06634 R2 2.08306 0.00005 0.00000 0.00947 0.00947 2.09253 R3 2.68931 0.00008 0.00000 -0.00277 -0.00348 2.68582 R4 2.68940 0.00013 0.00000 -0.00534 -0.00544 2.68395 R5 2.61441 0.00007 0.00000 -0.00044 -0.00106 2.61335 R6 2.04221 0.00004 0.00000 0.00139 0.00136 2.04358 R7 2.62500 0.00065 0.00000 0.00197 0.00182 2.62682 R8 4.34637 -0.00023 0.00000 -0.00079 -0.00072 4.34565 R9 2.04215 -0.00005 0.00000 0.00144 0.00146 2.04360 R10 2.62475 0.00047 0.00000 0.00744 0.00793 2.63268 R11 4.34979 -0.00018 0.00000 -0.03722 -0.03695 4.31284 R12 4.76126 -0.00018 0.00000 -0.02112 -0.02125 4.74001 R13 4.76001 -0.00012 0.00000 0.01087 0.01069 4.77071 R14 4.41905 -0.00006 0.00000 0.05888 0.05862 4.47766 R15 2.61510 -0.00003 0.00000 0.00017 -0.00036 2.61474 R16 2.86272 -0.00011 0.00000 -0.00062 -0.00040 2.86232 R17 2.05646 -0.00002 0.00000 0.00022 0.00022 2.05668 R18 2.66464 0.00009 0.00000 0.00032 -0.00067 2.66397 R19 2.05334 0.00002 0.00000 -0.00086 -0.00086 2.05248 R20 2.61540 -0.00004 0.00000 -0.00250 -0.00292 2.61248 R21 2.05330 0.00002 0.00000 -0.00065 -0.00065 2.05265 R22 2.86231 0.00000 0.00000 -0.00079 0.00021 2.86251 R23 2.05651 0.00000 0.00000 0.00022 0.00022 2.05673 R24 2.94293 0.00001 0.00000 -0.00034 0.00179 2.94472 R25 2.07445 0.00003 0.00000 0.00034 0.00034 2.07480 R26 2.07408 -0.00001 0.00000 0.00030 0.00030 2.07439 R27 2.07377 0.00002 0.00000 0.00032 0.00012 2.07389 R28 2.07456 0.00003 0.00000 0.00007 0.00007 2.07462 A1 1.92000 0.00014 0.00000 0.00381 0.00355 1.92355 A2 1.91477 0.00002 0.00000 -0.00740 -0.00251 1.91226 A3 1.91472 -0.00001 0.00000 -0.00421 0.00097 1.91569 A4 1.91776 -0.00011 0.00000 0.00576 0.00982 1.92758 A5 1.91787 -0.00012 0.00000 0.00493 0.00868 1.92656 A6 1.87828 0.00008 0.00000 -0.00308 -0.02117 1.85712 A7 2.21337 -0.00006 0.00000 0.00484 0.00603 2.21940 A8 1.90510 0.00002 0.00000 0.00110 -0.00539 1.89971 A9 1.86868 0.00000 0.00000 -0.00506 -0.00491 1.86376 A10 2.02233 0.00007 0.00000 0.02494 0.02751 2.04984 A11 1.80891 -0.00005 0.00000 -0.03976 -0.03647 1.77244 A12 2.21353 0.00005 0.00000 -0.00248 -0.00164 2.21189 A13 1.90670 -0.00008 0.00000 -0.00678 -0.01202 1.89468 A14 1.86741 0.00003 0.00000 0.00769 0.00781 1.87522 A15 2.02479 -0.00001 0.00000 0.01103 0.01431 2.03911 A16 1.80474 0.00001 0.00000 -0.03798 -0.03530 1.76945 A17 1.82399 -0.00006 0.00000 -0.02041 -0.02072 1.80327 A18 0.91703 0.00001 0.00000 -0.00737 -0.00738 0.90965 A19 1.86649 -0.00007 0.00000 -0.01119 -0.03420 1.83229 A20 1.86559 0.00005 0.00000 -0.00784 -0.03001 1.83558 A21 1.70695 -0.00001 0.00000 -0.01228 -0.01205 1.69490 A22 1.64356 -0.00001 0.00000 0.01250 0.01209 1.65565 A23 1.73595 0.00002 0.00000 0.00352 0.00373 1.73968 A24 2.14829 -0.00002 0.00000 -0.01292 -0.01283 2.13546 A25 1.44519 0.00002 0.00000 0.01228 0.01219 1.45738 A26 1.46889 0.00000 0.00000 0.00401 0.00426 1.47315 A27 2.10208 0.00001 0.00000 0.00209 0.00205 2.10412 A28 2.07699 -0.00002 0.00000 -0.00264 -0.00318 2.07381 A29 2.02426 0.00001 0.00000 -0.00075 -0.00019 2.02407 A30 2.06859 -0.00003 0.00000 -0.00155 -0.00114 2.06745 A31 2.09683 0.00000 0.00000 0.00104 0.00086 2.09770 A32 2.09152 0.00003 0.00000 -0.00003 -0.00032 2.09120 A33 2.06828 0.00003 0.00000 0.00171 0.00224 2.07052 A34 2.09164 0.00001 0.00000 -0.00043 -0.00077 2.09087 A35 2.09663 -0.00004 0.00000 -0.00091 -0.00117 2.09546 A36 1.70710 -0.00001 0.00000 -0.02265 -0.02245 1.68465 A37 1.64121 0.00001 0.00000 0.00677 0.00635 1.64756 A38 1.73788 -0.00002 0.00000 0.00215 0.00228 1.74016 A39 2.14800 0.00001 0.00000 -0.02120 -0.02113 2.12687 A40 1.44547 -0.00001 0.00000 0.01072 0.01082 1.45629 A41 1.46824 -0.00002 0.00000 -0.00336 -0.00324 1.46500 A42 2.10387 -0.00003 0.00000 0.00635 0.00597 2.10984 A43 2.07623 0.00001 0.00000 -0.00075 -0.00159 2.07464 A44 2.02336 0.00004 0.00000 0.00057 0.00171 2.02508 A45 1.96873 0.00000 0.00000 0.00043 -0.00002 1.96871 A46 1.88570 -0.00002 0.00000 0.00142 0.00155 1.88725 A47 1.92336 0.00001 0.00000 -0.00166 -0.00153 1.92183 A48 1.90513 0.00001 0.00000 0.00109 0.00107 1.90620 A49 1.93756 0.00000 0.00000 -0.00041 -0.00011 1.93745 A50 1.83790 0.00000 0.00000 -0.00087 -0.00094 1.83696 A51 1.96870 0.00003 0.00000 -0.00034 -0.00066 1.96804 A52 1.92373 0.00002 0.00000 -0.00171 -0.00194 1.92180 A53 1.88498 -0.00004 0.00000 0.00077 0.00082 1.88580 A54 1.93821 -0.00004 0.00000 -0.00126 -0.00065 1.93757 A55 1.90482 0.00002 0.00000 0.00174 0.00181 1.90663 A56 1.83789 0.00001 0.00000 0.00101 0.00082 1.83870 A57 1.76906 -0.00004 0.00000 -0.00810 -0.00807 1.76100 D1 -2.14816 -0.00012 0.00000 -0.34585 -0.34255 -2.49072 D2 2.02206 -0.00024 0.00000 -0.34952 -0.35165 1.67041 D3 -0.06580 -0.00008 0.00000 -0.35692 -0.35498 -0.42078 D4 2.14868 0.00011 0.00000 0.33361 0.33075 2.47943 D5 -2.02150 0.00021 0.00000 0.33878 0.34138 -1.68012 D6 0.06629 0.00005 0.00000 0.34671 0.34545 0.41174 D7 -0.00787 0.00010 0.00000 0.04118 0.04093 0.03306 D8 2.56345 0.00002 0.00000 0.04789 0.04625 2.60970 D9 -1.77696 0.00001 0.00000 0.00463 0.00388 -1.77308 D10 -2.57045 0.00003 0.00000 -0.02375 -0.02219 -2.59264 D11 0.00088 -0.00006 0.00000 -0.01704 -0.01688 -0.01600 D12 1.94365 -0.00007 0.00000 -0.06030 -0.05924 1.88441 D13 1.76526 0.00007 0.00000 0.02425 0.02453 1.78980 D14 -1.94660 -0.00001 0.00000 0.03097 0.02985 -1.91675 D15 -0.00382 -0.00002 0.00000 -0.01230 -0.01252 -0.01634 D16 0.04059 0.00008 0.00000 0.23318 0.23042 0.27101 D17 -2.59251 0.00007 0.00000 0.18254 0.18087 -2.41164 D18 2.02729 0.00006 0.00000 0.20852 0.20564 2.23293 D19 0.99666 0.00001 0.00000 0.01835 0.01766 1.01432 D20 -1.12555 0.00004 0.00000 0.01425 0.01403 -1.11152 D21 3.11284 0.00001 0.00000 0.01178 0.01042 3.12326 D22 -1.01610 0.00002 0.00000 0.03728 0.04151 -0.97458 D23 -3.13830 0.00005 0.00000 0.03318 0.03788 -3.10042 D24 1.10009 0.00001 0.00000 0.03071 0.03427 1.13436 D25 -1.28644 -0.00004 0.00000 -0.04034 -0.04014 -1.32658 D26 2.45818 0.00006 0.00000 -0.04221 -0.03815 2.42003 D27 -0.04197 0.00000 0.00000 -0.20627 -0.20421 -0.24618 D28 2.59801 -0.00004 0.00000 -0.20450 -0.20421 2.39380 D29 -2.02587 0.00000 0.00000 -0.19377 -0.19185 -2.21771 D30 -0.99000 0.00000 0.00000 0.00364 0.00457 -0.98543 D31 1.13083 0.00001 0.00000 0.00626 0.00702 1.13785 D32 -3.10643 0.00002 0.00000 0.00890 0.01027 -3.09617 D33 1.02215 -0.00006 0.00000 -0.01794 -0.02142 1.00074 D34 -3.14021 -0.00006 0.00000 -0.01531 -0.01896 3.12402 D35 -1.09428 -0.00005 0.00000 -0.01268 -0.01572 -1.11000 D36 -2.43080 -0.00002 0.00000 -0.01046 -0.01039 -2.44120 D37 -0.30468 0.00000 0.00000 -0.00275 -0.00292 -0.30760 D38 1.74048 0.00001 0.00000 -0.00650 -0.00602 1.73446 D39 -0.32369 -0.00005 0.00000 0.02416 0.02364 -0.30005 D40 0.43242 -0.00002 0.00000 0.00383 0.00413 0.43655 D41 1.14865 -0.00003 0.00000 0.00932 0.00875 1.15740 D42 -1.74848 -0.00001 0.00000 0.01181 0.01149 -1.73699 D43 1.19329 0.00001 0.00000 0.01096 0.01061 1.20390 D44 -1.70384 0.00002 0.00000 0.01345 0.01334 -1.69049 D45 -0.58854 -0.00001 0.00000 0.00162 0.00144 -0.58709 D46 2.79753 0.00001 0.00000 0.00411 0.00417 2.80170 D47 2.98835 -0.00002 0.00000 0.00518 0.00490 2.99326 D48 0.09123 -0.00001 0.00000 0.00767 0.00764 0.09887 D49 -1.20884 0.00003 0.00000 0.01249 0.01248 -1.19636 D50 0.96855 0.00001 0.00000 0.00928 0.00966 0.97821 D51 2.96777 0.00002 0.00000 0.01000 0.01007 2.97783 D52 -1.60603 0.00001 0.00000 0.01327 0.01318 -1.59286 D53 0.57135 0.00000 0.00000 0.01005 0.01036 0.58171 D54 2.57057 0.00000 0.00000 0.01078 0.01077 2.58134 D55 0.56402 0.00001 0.00000 0.00614 0.00614 0.57016 D56 2.74141 -0.00001 0.00000 0.00293 0.00333 2.74473 D57 -1.54256 -0.00001 0.00000 0.00366 0.00373 -1.53883 D58 -3.00031 0.00001 0.00000 0.00221 0.00204 -2.99827 D59 -0.82293 0.00000 0.00000 -0.00101 -0.00078 -0.82370 D60 1.17629 0.00000 0.00000 -0.00028 -0.00037 1.17592 D61 -0.00323 0.00001 0.00000 0.00294 0.00283 -0.00040 D62 -2.89929 0.00002 0.00000 0.00141 0.00163 -2.89767 D63 2.89466 -0.00001 0.00000 0.00061 0.00027 2.89494 D64 -0.00141 0.00000 0.00000 -0.00092 -0.00093 -0.00233 D65 -1.14606 -0.00002 0.00000 -0.01033 -0.00967 -1.15572 D66 -1.19457 0.00001 0.00000 -0.01920 -0.01881 -1.21338 D67 0.58886 -0.00002 0.00000 -0.01486 -0.01478 0.57408 D68 -2.98791 0.00001 0.00000 0.00122 0.00171 -2.98620 D69 1.74929 -0.00002 0.00000 -0.00873 -0.00840 1.74089 D70 1.70078 0.00000 0.00000 -0.01759 -0.01755 1.68323 D71 -2.79898 -0.00002 0.00000 -0.01326 -0.01351 -2.81249 D72 -0.09256 0.00001 0.00000 0.00282 0.00298 -0.08959 D73 1.22043 -0.00001 0.00000 0.00030 0.00040 1.22084 D74 -2.95526 -0.00001 0.00000 0.00290 0.00279 -2.95247 D75 -0.95583 -0.00001 0.00000 0.00178 0.00173 -0.95410 D76 1.61884 0.00001 0.00000 0.00470 0.00502 1.62386 D77 -2.55686 0.00001 0.00000 0.00731 0.00741 -2.54945 D78 -0.55742 0.00001 0.00000 0.00618 0.00634 -0.55108 D79 -0.55150 0.00001 0.00000 0.02155 0.02179 -0.52970 D80 1.55599 0.00001 0.00000 0.02416 0.02418 1.58018 D81 -2.72776 0.00000 0.00000 0.02304 0.02312 -2.70464 D82 3.01272 -0.00002 0.00000 0.00631 0.00658 3.01929 D83 -1.16298 -0.00002 0.00000 0.00891 0.00897 -1.15401 D84 0.83646 -0.00002 0.00000 0.00779 0.00790 0.84436 D85 -0.00880 0.00001 0.00000 -0.01618 -0.01624 -0.02504 D86 -2.17826 -0.00001 0.00000 -0.01270 -0.01269 -2.19095 D87 2.08641 -0.00002 0.00000 -0.01424 -0.01439 2.07202 D88 -2.10515 0.00002 0.00000 -0.01900 -0.01892 -2.12408 D89 2.00857 0.00000 0.00000 -0.01552 -0.01538 1.99319 D90 -0.00995 0.00000 0.00000 -0.01706 -0.01707 -0.02702 D91 2.15968 0.00002 0.00000 -0.01836 -0.01835 2.14133 D92 -0.00978 0.00000 0.00000 -0.01488 -0.01480 -0.02458 D93 -2.02830 -0.00001 0.00000 -0.01642 -0.01650 -2.04480 D94 -0.63038 0.00001 0.00000 -0.00330 -0.00358 -0.63396 D95 1.56437 0.00004 0.00000 -0.00592 -0.00633 1.55804 D96 -2.65927 0.00005 0.00000 -0.00391 -0.00404 -2.66331 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.620295 0.001800 NO RMS Displacement 0.081515 0.001200 NO Predicted change in Energy=-4.180677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011921 -0.841138 -0.168686 2 6 0 0.854521 -1.547598 -1.164223 3 6 0 0.866197 -0.164753 -1.173134 4 1 0 -1.401967 -0.830140 0.852785 5 1 0 1.176869 -2.208717 -1.956983 6 1 0 1.174710 0.474189 -1.989260 7 1 0 -1.846238 -0.848509 -0.896711 8 8 0 -0.184761 -1.982606 -0.350031 9 8 0 -0.182525 0.292621 -0.378232 10 6 0 2.678024 0.511882 0.038540 11 6 0 2.357371 -0.150281 1.210390 12 6 0 2.366789 -1.559963 1.209531 13 6 0 2.694982 -2.219528 0.039715 14 6 0 3.693103 -1.626746 -0.933380 15 6 0 3.697348 -0.068532 -0.919760 16 1 0 2.538202 1.590121 -0.009945 17 1 0 1.888194 0.386158 2.030013 18 1 0 1.906611 -2.103336 2.029805 19 1 0 2.562686 -3.298690 -0.009925 20 1 0 4.692295 -1.993229 -0.663622 21 1 0 3.539268 0.334281 -1.928305 22 1 0 3.508004 -2.010939 -1.944874 23 1 0 4.690537 0.287930 -0.616827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.230198 0.000000 3 C 2.234668 1.382923 0.000000 4 H 1.093462 3.110435 3.113143 0.000000 5 H 3.139918 1.081414 2.211046 4.055326 0.000000 6 H 3.134634 2.206995 1.081429 4.051883 2.683101 7 H 1.107321 2.802568 2.810914 1.805118 3.480449 8 O 1.421277 1.390053 2.255349 2.063137 2.118362 9 O 1.420288 2.253808 1.393154 2.064712 3.255319 10 C 3.935645 3.002209 2.282258 4.371538 3.692863 11 C 3.705572 3.138446 2.811582 3.837018 3.957651 12 C 3.719122 2.814572 3.142527 3.855312 3.444359 13 C 3.960368 2.299620 3.006252 4.401871 2.508303 14 C 4.831065 2.849053 3.191599 5.457537 2.778109 15 C 4.830967 3.213886 2.844094 5.452062 3.465406 16 H 4.305763 3.743318 2.688530 4.703924 4.480554 17 H 3.840729 3.874408 3.407071 3.700055 4.809938 18 H 3.865790 3.408453 3.885792 3.735384 4.054394 19 H 4.340804 2.704913 3.748691 4.749366 2.626702 20 H 5.840407 3.895857 4.271060 6.386885 3.751991 21 H 5.019082 3.366475 2.822167 5.788449 3.471107 22 H 4.995297 2.804473 3.314080 5.773127 2.339541 23 H 5.830407 4.287636 3.891012 6.366196 4.513882 6 7 8 9 10 6 H 0.000000 7 H 3.474093 0.000000 8 O 3.251319 2.084596 0.000000 9 O 2.114347 2.083013 2.275403 0.000000 10 C 2.524549 4.816047 3.816936 2.899053 0.000000 11 C 3.467912 4.753707 3.500681 3.028358 1.383659 12 C 3.973800 4.763614 3.020144 3.528747 2.400131 13 C 3.699199 4.835211 2.915639 3.842605 2.731463 14 C 3.445448 5.593863 3.937609 4.360350 2.559052 15 C 2.793220 5.598236 4.365666 3.934094 1.514675 16 H 2.649926 5.094761 4.504950 3.036692 1.088347 17 H 4.083058 4.902663 3.946239 3.177463 2.146066 18 H 4.830341 4.921683 3.170494 3.987949 3.376326 19 H 4.480943 5.121366 3.065324 4.535344 3.812625 20 H 4.496540 6.642073 4.887139 5.391700 3.290274 21 H 2.369478 5.609532 4.661255 4.031898 2.154475 22 H 3.409119 5.578333 4.022541 4.623933 3.314728 23 H 3.778797 6.640727 5.384705 4.878901 2.128349 11 12 13 14 15 11 C 0.000000 12 C 1.409714 0.000000 13 C 2.401301 1.382465 0.000000 14 C 2.925728 2.521039 1.514777 0.000000 15 C 2.517888 2.920382 2.559710 1.558280 0.000000 16 H 2.133288 3.382238 3.813197 3.540447 2.218674 17 H 1.086128 2.165555 3.376654 4.011381 3.490120 18 H 2.165421 1.086216 2.143708 3.492729 4.005882 19 H 3.382869 2.132750 1.088373 2.219461 3.542482 20 H 3.515715 3.017351 2.129591 1.097936 2.181739 21 H 3.388671 3.848231 3.332845 2.204352 1.097457 22 H 3.839492 3.384675 2.154787 1.097718 2.204463 23 H 2.995733 3.485699 3.271182 2.181987 1.097842 16 17 18 19 20 16 H 0.000000 17 H 2.456311 0.000000 18 H 4.266276 2.489562 0.000000 19 H 4.888872 4.265488 2.453529 0.000000 20 H 4.231762 4.558523 3.876429 2.582011 0.000000 21 H 2.501874 4.289174 4.926883 4.222838 2.888978 22 H 4.201441 4.916257 4.286148 2.509174 1.744840 23 H 2.587770 3.855973 4.524716 4.214252 2.281640 21 22 23 21 H 0.000000 22 H 2.345486 0.000000 23 H 1.745722 2.906354 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 -2.602511 -0.001252 0.159838 2 6 0 -0.756817 -0.688191 -0.886735 3 6 0 -0.749886 0.694687 -0.878041 4 1 0 -2.969325 -0.004767 1.189933 5 1 0 -0.450362 -1.337919 -1.695063 6 1 0 -0.462061 1.345155 -1.692618 7 1 0 -3.453096 -0.002256 -0.549151 8 8 0 -1.775933 -1.137332 -0.054916 9 8 0 -1.781807 1.138063 -0.053763 10 6 0 1.086722 1.362180 0.300953 11 6 0 0.794904 0.683880 1.471108 12 6 0 0.808928 -0.725632 1.451824 13 6 0 1.112670 -1.368943 0.266455 14 6 0 2.086515 -0.760148 -0.721243 15 6 0 2.085951 0.797768 -0.687592 16 1 0 0.942298 2.440446 0.269580 17 1 0 0.342678 1.208068 2.308002 18 1 0 0.369259 -1.281136 2.275214 19 1 0 0.982827 -2.447844 0.205884 20 1 0 3.092766 -1.126491 -0.478928 21 1 0 1.903717 1.212931 -1.687013 22 1 0 1.879786 -1.131979 -1.733167 23 1 0 3.084579 1.153859 -0.402637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9677533 1.0038439 0.9302631 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.3280023922 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= 225 RedAO= T EigKep= 9.97D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 2\endo\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005626 0.002019 -0.001320 Ang= -0.70 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=329172976. 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) = -500.508118169 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001029626 0.000135587 0.001956868 2 6 0.003837131 -0.001915719 -0.000736406 3 6 0.000914046 0.001492046 -0.000812231 4 1 0.000836521 0.000109999 -0.000001176 5 1 -0.000633184 -0.000057844 0.000141656 6 1 0.000600299 0.000259443 0.000136678 7 1 0.001868999 -0.000154652 -0.000197749 8 8 -0.004525395 -0.000925972 -0.000741737 9 8 -0.004124281 0.001150753 0.000103876 10 6 -0.000170325 0.000106453 -0.000164569 11 6 0.000477819 0.000032675 0.000211579 12 6 0.000589762 0.000003067 0.000740208 13 6 -0.000076104 -0.000000770 -0.000483546 14 6 -0.000148186 0.000371068 0.000069167 15 6 -0.000327743 -0.000513734 -0.000073855 16 1 -0.000042191 -0.000028955 -0.000201998 17 1 -0.000051365 0.000016191 -0.000055724 18 1 -0.000029716 0.000018938 -0.000022134 19 1 0.000152040 0.000037004 -0.000147969 20 1 -0.000091925 0.000057451 0.000080225 21 1 0.000017000 -0.000194474 0.000017961 22 1 -0.000039502 0.000052720 0.000061397 23 1 -0.000063326 -0.000051273 0.000119477 ------------------------------------------------------------------- Cartesian Forces: Max 0.004525395 RMS 0.001043522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002453947 RMS 0.000452242 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 --- -0.02821 0.00043 0.00152 0.00316 0.00392 Eigenvalues --- 0.00755 0.01028 0.01193 0.01219 0.01250 Eigenvalues --- 0.01555 0.01688 0.01895 0.02049 0.02777 Eigenvalues --- 0.02991 0.03216 0.03446 0.03507 0.03768 Eigenvalues --- 0.03963 0.05110 0.05440 0.05915 0.06181 Eigenvalues --- 0.06421 0.06823 0.07417 0.07788 0.08288 Eigenvalues --- 0.08948 0.09478 0.09733 0.10847 0.11418 Eigenvalues --- 0.11518 0.11913 0.13379 0.15844 0.18046 Eigenvalues --- 0.21927 0.22914 0.24259 0.25391 0.26469 Eigenvalues --- 0.27241 0.28652 0.28811 0.29732 0.30127 Eigenvalues --- 0.31339 0.32502 0.32732 0.33376 0.34493 Eigenvalues --- 0.34912 0.34947 0.35782 0.35849 0.37152 Eigenvalues --- 0.42013 0.44814 0.46921 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.49997 0.47436 0.22027 -0.19938 -0.19483 R13 D9 D28 R12 D13 1 0.18713 0.17699 0.17430 0.16421 -0.14492 RFO step: Lambda0=1.107368665D-05 Lambda=-8.14249587D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04019524 RMS(Int)= 0.00232660 Iteration 2 RMS(Cart)= 0.00281367 RMS(Int)= 0.00084137 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00084136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06634 -0.00030 0.00000 0.00201 0.00201 2.06835 R2 2.09253 -0.00128 0.00000 -0.00654 -0.00654 2.08599 R3 2.68582 -0.00065 0.00000 0.00030 0.00012 2.68594 R4 2.68395 -0.00070 0.00000 0.00245 0.00247 2.68643 R5 2.61335 0.00199 0.00000 0.00181 0.00162 2.61496 R6 2.04358 -0.00042 0.00000 -0.00100 -0.00101 2.04256 R7 2.62682 0.00231 0.00000 0.00532 0.00524 2.63205 R8 4.34565 0.00011 0.00000 0.00070 0.00073 4.34638 R9 2.04360 -0.00001 0.00000 -0.00101 -0.00098 2.04263 R10 2.63268 0.00245 0.00000 -0.00054 -0.00039 2.63229 R11 4.31284 0.00009 0.00000 0.03230 0.03239 4.34523 R12 4.74001 0.00015 0.00000 0.01496 0.01492 4.75492 R13 4.77071 0.00002 0.00000 -0.00773 -0.00779 4.76291 R14 4.47766 -0.00024 0.00000 -0.03269 -0.03274 4.44492 R15 2.61474 0.00018 0.00000 -0.00068 -0.00084 2.61390 R16 2.86232 -0.00011 0.00000 -0.00031 -0.00029 2.86203 R17 2.05668 -0.00001 0.00000 -0.00024 -0.00024 2.05644 R18 2.66397 0.00023 0.00000 0.00271 0.00242 2.66639 R19 2.05248 -0.00001 0.00000 0.00047 0.00047 2.05295 R20 2.61248 0.00054 0.00000 0.00147 0.00135 2.61383 R21 2.05265 -0.00001 0.00000 0.00030 0.00030 2.05295 R22 2.86251 -0.00025 0.00000 -0.00120 -0.00092 2.86159 R23 2.05673 -0.00005 0.00000 -0.00021 -0.00021 2.05652 R24 2.94472 -0.00028 0.00000 -0.00318 -0.00258 2.94214 R25 2.07480 -0.00008 0.00000 -0.00025 -0.00025 2.07454 R26 2.07439 -0.00007 0.00000 -0.00033 -0.00033 2.07406 R27 2.07389 -0.00013 0.00000 -0.00002 -0.00008 2.07381 R28 2.07462 -0.00004 0.00000 0.00004 0.00004 2.07467 A1 1.92355 0.00111 0.00000 0.00440 0.00430 1.92785 A2 1.91226 -0.00026 0.00000 0.00099 0.00214 1.91441 A3 1.91569 -0.00041 0.00000 -0.00315 -0.00191 1.91379 A4 1.92758 -0.00135 0.00000 -0.01341 -0.01216 1.91542 A5 1.92656 -0.00113 0.00000 -0.01159 -0.01045 1.91610 A6 1.85712 0.00206 0.00000 0.02327 0.01843 1.87555 A7 2.21940 0.00022 0.00000 -0.00270 -0.00241 2.21698 A8 1.89971 -0.00046 0.00000 0.00449 0.00266 1.90236 A9 1.86376 -0.00015 0.00000 0.00447 0.00450 1.86826 A10 2.04984 -0.00011 0.00000 -0.01820 -0.01749 2.03235 A11 1.77244 0.00083 0.00000 0.01951 0.02031 1.79275 A12 2.21189 -0.00017 0.00000 0.00418 0.00430 2.21619 A13 1.89468 -0.00006 0.00000 0.01021 0.00881 1.90349 A14 1.87522 -0.00019 0.00000 -0.00665 -0.00661 1.86860 A15 2.03911 0.00011 0.00000 -0.00800 -0.00711 2.03200 A16 1.76945 0.00051 0.00000 0.01653 0.01722 1.78667 A17 1.80327 0.00002 0.00000 0.01622 0.01607 1.81934 A18 0.90965 -0.00003 0.00000 0.00460 0.00458 0.91423 A19 1.83229 -0.00036 0.00000 0.02912 0.02271 1.85500 A20 1.83558 -0.00069 0.00000 0.02464 0.01866 1.85424 A21 1.69490 0.00030 0.00000 0.00521 0.00529 1.70018 A22 1.65565 -0.00004 0.00000 -0.00810 -0.00823 1.64741 A23 1.73968 -0.00013 0.00000 -0.00308 -0.00302 1.73665 A24 2.13546 0.00031 0.00000 0.00577 0.00577 2.14123 A25 1.45738 -0.00005 0.00000 -0.00737 -0.00737 1.45001 A26 1.47315 -0.00010 0.00000 -0.00418 -0.00411 1.46904 A27 2.10412 -0.00025 0.00000 -0.00126 -0.00126 2.10286 A28 2.07381 0.00011 0.00000 0.00317 0.00303 2.07684 A29 2.02407 0.00008 0.00000 0.00047 0.00059 2.02466 A30 2.06745 0.00010 0.00000 0.00117 0.00128 2.06873 A31 2.09770 -0.00008 0.00000 -0.00082 -0.00087 2.09683 A32 2.09120 -0.00001 0.00000 -0.00030 -0.00038 2.09083 A33 2.07052 -0.00007 0.00000 -0.00160 -0.00145 2.06907 A34 2.09087 0.00002 0.00000 0.00014 0.00005 2.09091 A35 2.09546 0.00003 0.00000 0.00067 0.00059 2.09605 A36 1.68465 0.00033 0.00000 0.01367 0.01373 1.69838 A37 1.64756 -0.00011 0.00000 -0.00511 -0.00524 1.64232 A38 1.74016 -0.00007 0.00000 -0.00167 -0.00164 1.73852 A39 2.12687 0.00021 0.00000 0.01263 0.01265 2.13951 A40 1.45629 0.00008 0.00000 -0.00723 -0.00720 1.44909 A41 1.46500 -0.00009 0.00000 0.00097 0.00099 1.46599 A42 2.10984 -0.00030 0.00000 -0.00313 -0.00322 2.10662 A43 2.07464 0.00015 0.00000 0.00221 0.00196 2.07659 A44 2.02508 0.00009 0.00000 -0.00211 -0.00179 2.02329 A45 1.96871 0.00026 0.00000 0.00089 0.00074 1.96945 A46 1.88725 -0.00016 0.00000 -0.00163 -0.00158 1.88568 A47 1.92183 -0.00004 0.00000 0.00070 0.00074 1.92257 A48 1.90620 -0.00012 0.00000 -0.00057 -0.00057 1.90563 A49 1.93745 -0.00005 0.00000 -0.00021 -0.00012 1.93733 A50 1.83696 0.00009 0.00000 0.00074 0.00071 1.83767 A51 1.96804 0.00015 0.00000 0.00143 0.00136 1.96939 A52 1.92180 0.00000 0.00000 0.00224 0.00214 1.92394 A53 1.88580 -0.00008 0.00000 -0.00183 -0.00182 1.88397 A54 1.93757 0.00002 0.00000 -0.00032 -0.00014 1.93743 A55 1.90663 -0.00009 0.00000 -0.00137 -0.00135 1.90528 A56 1.83870 -0.00001 0.00000 -0.00037 -0.00042 1.83829 A57 1.76100 0.00007 0.00000 0.00265 0.00266 1.76366 D1 -2.49072 0.00017 0.00000 0.17134 0.17214 -2.31858 D2 1.67041 -0.00016 0.00000 0.17387 0.17322 1.84363 D3 -0.42078 0.00071 0.00000 0.18128 0.18163 -0.23915 D4 2.47943 0.00000 0.00000 -0.16092 -0.16159 2.31783 D5 -1.68012 0.00038 0.00000 -0.16504 -0.16423 -1.84434 D6 0.41174 -0.00064 0.00000 -0.17365 -0.17374 0.23800 D7 0.03306 -0.00035 0.00000 -0.03465 -0.03475 -0.00169 D8 2.60970 -0.00054 0.00000 -0.02501 -0.02544 2.58427 D9 -1.77308 -0.00006 0.00000 -0.00459 -0.00481 -1.77789 D10 -2.59264 0.00046 0.00000 0.00465 0.00496 -2.58768 D11 -0.01600 0.00028 0.00000 0.01429 0.01427 -0.00173 D12 1.88441 0.00075 0.00000 0.03471 0.03489 1.91930 D13 1.78980 -0.00022 0.00000 -0.02168 -0.02165 1.76815 D14 -1.91675 -0.00040 0.00000 -0.01204 -0.01234 -1.92909 D15 -0.01634 0.00007 0.00000 0.00839 0.00829 -0.00805 D16 0.27101 -0.00100 0.00000 -0.12058 -0.12119 0.14982 D17 -2.41164 -0.00040 0.00000 -0.09000 -0.09047 -2.50211 D18 2.23293 -0.00095 0.00000 -0.10511 -0.10573 2.12720 D19 1.01432 -0.00019 0.00000 -0.01092 -0.01110 1.00322 D20 -1.11152 0.00008 0.00000 -0.00901 -0.00906 -1.12058 D21 3.12326 0.00003 0.00000 -0.00536 -0.00573 3.11753 D22 -0.97458 0.00002 0.00000 -0.02569 -0.02448 -0.99907 D23 -3.10042 0.00030 0.00000 -0.02377 -0.02244 -3.12286 D24 1.13436 0.00025 0.00000 -0.02012 -0.01912 1.11524 D25 -1.32658 0.00030 0.00000 0.03212 0.03229 -1.29430 D26 2.42003 0.00055 0.00000 0.01644 0.01771 2.43774 D27 -0.24618 0.00058 0.00000 0.09877 0.09914 -0.14703 D28 2.39380 0.00033 0.00000 0.11104 0.11084 2.50464 D29 -2.21771 0.00059 0.00000 0.09506 0.09534 -2.12237 D30 -0.98543 0.00000 0.00000 -0.00398 -0.00369 -0.98911 D31 1.13785 -0.00021 0.00000 -0.00596 -0.00570 1.13215 D32 -3.09617 -0.00016 0.00000 -0.00796 -0.00754 -3.10371 D33 1.00074 0.00009 0.00000 0.01208 0.01114 1.01188 D34 3.12402 -0.00012 0.00000 0.01010 0.00913 3.13314 D35 -1.11000 -0.00007 0.00000 0.00811 0.00729 -1.10271 D36 -2.44120 0.00026 0.00000 0.00619 0.00616 -2.43504 D37 -0.30760 0.00000 0.00000 0.00120 0.00113 -0.30647 D38 1.73446 0.00011 0.00000 0.00366 0.00376 1.73821 D39 -0.30005 0.00000 0.00000 -0.01818 -0.01840 -0.31845 D40 0.43655 0.00001 0.00000 -0.00196 -0.00185 0.43470 D41 1.15740 0.00006 0.00000 -0.00384 -0.00401 1.15339 D42 -1.73699 0.00004 0.00000 -0.00402 -0.00412 -1.74111 D43 1.20390 -0.00006 0.00000 -0.00418 -0.00426 1.19963 D44 -1.69049 -0.00007 0.00000 -0.00437 -0.00438 -1.69487 D45 -0.58709 -0.00002 0.00000 0.00280 0.00275 -0.58434 D46 2.80170 -0.00003 0.00000 0.00262 0.00263 2.80433 D47 2.99326 0.00011 0.00000 -0.00343 -0.00350 2.98976 D48 0.09887 0.00010 0.00000 -0.00361 -0.00362 0.09525 D49 -1.19636 -0.00015 0.00000 -0.00573 -0.00574 -1.20210 D50 0.97821 -0.00002 0.00000 -0.00339 -0.00328 0.97492 D51 2.97783 -0.00008 0.00000 -0.00366 -0.00366 2.97417 D52 -1.59286 -0.00014 0.00000 -0.00672 -0.00673 -1.59958 D53 0.58171 -0.00001 0.00000 -0.00438 -0.00427 0.57745 D54 2.58134 -0.00007 0.00000 -0.00466 -0.00465 2.57669 D55 0.57016 0.00013 0.00000 -0.00485 -0.00485 0.56532 D56 2.74473 0.00025 0.00000 -0.00252 -0.00239 2.74234 D57 -1.53883 0.00020 0.00000 -0.00279 -0.00277 -1.54160 D58 -2.99827 0.00001 0.00000 0.00187 0.00183 -2.99644 D59 -0.82370 0.00014 0.00000 0.00421 0.00429 -0.81942 D60 1.17592 0.00008 0.00000 0.00394 0.00391 1.17983 D61 -0.00040 -0.00007 0.00000 -0.00361 -0.00364 -0.00404 D62 -2.89767 -0.00001 0.00000 -0.00009 -0.00003 -2.89770 D63 2.89494 -0.00007 0.00000 -0.00350 -0.00360 2.89134 D64 -0.00233 -0.00001 0.00000 0.00002 0.00001 -0.00232 D65 -1.15572 0.00007 0.00000 0.00542 0.00561 -1.15011 D66 -1.21338 0.00005 0.00000 0.01025 0.01036 -1.20302 D67 0.57408 0.00009 0.00000 0.00723 0.00725 0.58134 D68 -2.98620 -0.00008 0.00000 -0.00143 -0.00130 -2.98750 D69 1.74089 0.00001 0.00000 0.00181 0.00191 1.74279 D70 1.68323 -0.00001 0.00000 0.00665 0.00666 1.68989 D71 -2.81249 0.00003 0.00000 0.00362 0.00355 -2.80894 D72 -0.08959 -0.00014 0.00000 -0.00504 -0.00501 -0.09460 D73 1.22084 0.00020 0.00000 0.00267 0.00271 1.22355 D74 -2.95247 0.00011 0.00000 0.00141 0.00138 -2.95109 D75 -0.95410 0.00010 0.00000 0.00176 0.00175 -0.95235 D76 1.62386 0.00016 0.00000 -0.00006 0.00003 1.62389 D77 -2.54945 0.00007 0.00000 -0.00133 -0.00129 -2.55074 D78 -0.55108 0.00007 0.00000 -0.00098 -0.00093 -0.55201 D79 -0.52970 -0.00006 0.00000 -0.00970 -0.00963 -0.53933 D80 1.58018 -0.00016 0.00000 -0.01096 -0.01096 1.56922 D81 -2.70464 -0.00016 0.00000 -0.01061 -0.01059 -2.71523 D82 3.01929 0.00008 0.00000 -0.00227 -0.00219 3.01710 D83 -1.15401 -0.00001 0.00000 -0.00353 -0.00352 -1.15753 D84 0.84436 -0.00002 0.00000 -0.00318 -0.00315 0.84120 D85 -0.02504 -0.00005 0.00000 0.00767 0.00766 -0.01738 D86 -2.19095 -0.00017 0.00000 0.00390 0.00392 -2.18703 D87 2.07202 -0.00011 0.00000 0.00535 0.00531 2.07733 D88 -2.12408 0.00007 0.00000 0.00954 0.00956 -2.11451 D89 1.99319 -0.00006 0.00000 0.00577 0.00583 1.99902 D90 -0.02702 0.00000 0.00000 0.00722 0.00721 -0.01981 D91 2.14133 0.00006 0.00000 0.00911 0.00910 2.15044 D92 -0.02458 -0.00006 0.00000 0.00533 0.00537 -0.01921 D93 -2.04480 0.00000 0.00000 0.00678 0.00675 -2.03804 D94 -0.63396 -0.00003 0.00000 0.00097 0.00086 -0.63310 D95 1.55804 0.00017 0.00000 0.00423 0.00409 1.56213 D96 -2.66331 0.00007 0.00000 0.00222 0.00218 -2.66113 Item Value Threshold Converged? Maximum Force 0.002454 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.291970 0.001800 NO RMS Displacement 0.040027 0.001200 NO Predicted change in Energy=-5.048679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994054 -0.847271 -0.143881 2 6 0 0.864864 -1.547642 -1.204183 3 6 0 0.866637 -0.163883 -1.211427 4 1 0 -1.247463 -0.840159 0.920880 5 1 0 1.200380 -2.203071 -1.995474 6 1 0 1.205371 0.481697 -2.009458 7 1 0 -1.910868 -0.850752 -0.758654 8 8 0 -0.211509 -1.995681 -0.442186 9 8 0 -0.209563 0.296376 -0.456269 10 6 0 2.672421 0.515064 0.039734 11 6 0 2.339068 -0.146491 1.207853 12 6 0 2.345270 -1.557471 1.208518 13 6 0 2.679641 -2.217591 0.039919 14 6 0 3.692095 -1.627205 -0.918961 15 6 0 3.697531 -0.070333 -0.909076 16 1 0 2.533226 1.593000 -0.014124 17 1 0 1.862896 0.391634 2.022648 18 1 0 1.875756 -2.099064 2.024879 19 1 0 2.547516 -3.296532 -0.012500 20 1 0 4.686340 -1.993263 -0.631476 21 1 0 3.550932 0.330002 -1.920290 22 1 0 3.523276 -2.013533 -1.932298 23 1 0 4.688536 0.284648 -0.597297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.251741 0.000000 3 C 2.251409 1.383779 0.000000 4 H 1.094524 3.078693 3.077905 0.000000 5 H 3.175237 1.080879 2.210068 4.044080 0.000000 6 H 3.175532 2.209667 1.080911 4.043585 2.684809 7 H 1.103860 2.896350 2.896778 1.805839 3.610866 8 O 1.421341 1.392823 2.260445 2.065522 2.109299 9 O 1.421597 2.261454 1.392949 2.065306 3.256428 10 C 3.915700 3.011536 2.299397 4.240111 3.700977 11 C 3.664421 3.155062 2.832185 3.664251 3.973340 12 C 3.672118 2.830693 3.159838 3.674915 3.463111 13 C 3.925251 2.300008 3.011738 4.253887 2.516197 14 C 4.813422 2.842695 3.195319 5.329511 2.774733 15 C 4.816650 3.208353 2.848531 5.328634 3.458987 16 H 4.291090 3.750107 2.701423 4.592179 4.484682 17 H 3.793533 3.894778 3.429339 3.522150 4.828739 18 H 3.808716 3.428237 3.903450 3.543749 4.078013 19 H 4.307999 2.703708 3.751835 4.615932 2.634885 20 H 5.815317 3.889761 4.274705 6.240951 3.749190 21 H 5.019810 3.354596 2.819902 5.697905 3.456473 22 H 4.996486 2.795417 3.316413 5.681319 2.331472 23 H 5.811940 4.283230 3.896826 6.229457 4.506759 6 7 8 9 10 6 H 0.000000 7 H 3.612599 0.000000 8 O 3.255962 2.073363 0.000000 9 O 2.109213 2.074073 2.292101 0.000000 10 C 2.520424 4.848651 3.853977 2.932521 0.000000 11 C 3.468570 4.735514 3.556343 3.075867 1.383214 12 C 3.976549 4.741722 3.074731 3.568674 2.401767 13 C 3.695886 4.855794 2.939458 3.861830 2.732664 14 C 3.438088 5.658778 3.949836 4.374606 2.558934 15 C 2.779647 5.664434 4.382413 3.950303 1.514523 16 H 2.641884 5.126033 4.538219 3.065880 1.088220 17 H 4.086358 4.849789 4.009717 3.232521 2.145347 18 H 4.835868 4.862598 3.233230 4.030234 3.377742 19 H 4.479309 5.139627 3.080432 4.550538 3.813999 20 H 4.487918 6.696615 4.901505 5.407681 3.286045 21 H 2.352152 5.707437 4.663641 4.035568 2.155857 22 H 3.406584 5.679737 4.021115 4.631245 3.317629 23 H 3.763704 6.698306 5.406884 4.900143 2.126880 11 12 13 14 15 11 C 0.000000 12 C 1.410993 0.000000 13 C 2.401981 1.383180 0.000000 14 C 2.923445 2.518922 1.514288 0.000000 15 C 2.516468 2.919657 2.558791 1.556913 0.000000 16 H 2.134655 3.384619 3.813785 3.539975 2.218833 17 H 1.086374 2.166679 3.377328 4.009332 3.489169 18 H 2.166733 1.086376 2.144842 3.491122 4.005335 19 H 3.384593 2.134508 1.088264 2.217743 3.540444 20 H 3.507618 3.009336 2.127894 1.097802 2.180015 21 H 3.388353 3.847807 3.330435 2.203009 1.097412 22 H 3.840409 3.385324 2.154762 1.097543 2.203037 23 H 2.994068 3.485006 3.271529 2.179804 1.097866 16 17 18 19 20 16 H 0.000000 17 H 2.457857 0.000000 18 H 4.268622 2.490733 0.000000 19 H 4.889552 4.267681 2.456848 0.000000 20 H 4.228274 4.550159 3.868695 2.579963 0.000000 21 H 2.502870 4.289524 4.926554 4.218798 2.889248 22 H 4.203173 4.917650 4.287294 2.506754 1.745069 23 H 2.587902 3.854841 4.524337 4.213170 2.278168 21 22 23 21 H 0.000000 22 H 2.343729 0.000000 23 H 1.745426 2.902016 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 -2.574550 0.001676 0.230930 2 6 0 -0.752958 -0.693898 -0.895265 3 6 0 -0.752145 0.689879 -0.897811 4 1 0 -2.791081 0.004991 1.303817 5 1 0 -0.444604 -1.346408 -1.699905 6 1 0 -0.441472 1.338394 -1.704830 7 1 0 -3.512025 -0.000283 -0.351860 8 8 0 -1.802174 -1.145215 -0.098135 9 8 0 -1.801889 1.146877 -0.104403 10 6 0 1.095379 1.365685 0.292639 11 6 0 0.802860 0.699935 1.469282 12 6 0 0.809802 -0.711035 1.464886 13 6 0 1.103999 -1.366949 0.283187 14 6 0 2.082469 -0.772653 -0.708013 15 6 0 2.087447 0.784179 -0.692974 16 1 0 0.953857 2.443711 0.247318 17 1 0 0.354803 1.234974 2.301861 18 1 0 0.369008 -1.255709 2.295092 19 1 0 0.970697 -2.445787 0.231651 20 1 0 3.086227 -1.139065 -0.456256 21 1 0 1.905846 1.187873 -1.697147 22 1 0 1.878992 -1.155624 -1.716245 23 1 0 3.088436 1.138717 -0.414347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9502926 0.9999885 0.9286176 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1338717716 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 2\endo\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004582 -0.001295 0.001090 Ang= 0.56 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=329172976. 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) = -500.508352440 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128550 0.000110608 -0.000768935 2 6 -0.000876228 0.000274147 0.000183973 3 6 -0.000501306 -0.000136792 0.000212531 4 1 -0.000002587 -0.000046731 -0.000129589 5 1 0.000060301 -0.000005112 0.000095714 6 1 0.000087255 0.000029614 0.000127280 7 1 -0.000439328 0.000056447 0.000135105 8 8 0.001034894 0.000044321 0.000153730 9 8 0.000782685 -0.000311241 0.000044168 10 6 0.000059631 -0.000176843 0.000055639 11 6 0.000013041 -0.000116437 -0.000085433 12 6 0.000025790 0.000165896 -0.000077819 13 6 -0.000062621 0.000085868 0.000063332 14 6 0.000053252 -0.000066306 -0.000021707 15 6 -0.000043149 0.000140302 0.000049487 16 1 -0.000038579 -0.000010509 -0.000026379 17 1 0.000028721 0.000003432 0.000023655 18 1 0.000025230 0.000000562 0.000016133 19 1 -0.000059548 0.000002064 -0.000001552 20 1 0.000019079 0.000006699 -0.000009487 21 1 -0.000053871 -0.000041660 -0.000002591 22 1 0.000015693 -0.000030894 -0.000018725 23 1 0.000000194 0.000022563 -0.000018530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034894 RMS 0.000242177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689527 RMS 0.000103237 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02825 0.00042 0.00247 0.00332 0.00397 Eigenvalues --- 0.00754 0.01029 0.01193 0.01219 0.01254 Eigenvalues --- 0.01556 0.01689 0.01895 0.02050 0.02777 Eigenvalues --- 0.02994 0.03217 0.03446 0.03508 0.03768 Eigenvalues --- 0.03963 0.05111 0.05440 0.05918 0.06185 Eigenvalues --- 0.06421 0.06821 0.07418 0.07796 0.08293 Eigenvalues --- 0.08948 0.09537 0.09817 0.10851 0.11417 Eigenvalues --- 0.11522 0.11954 0.13387 0.15862 0.18057 Eigenvalues --- 0.22006 0.23197 0.24266 0.25744 0.26485 Eigenvalues --- 0.27279 0.28789 0.29371 0.29743 0.30129 Eigenvalues --- 0.31343 0.32512 0.32758 0.33388 0.34504 Eigenvalues --- 0.34913 0.34948 0.35782 0.35851 0.37380 Eigenvalues --- 0.42219 0.44818 0.46920 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.50060 -0.47408 -0.21999 0.19987 0.19526 R13 D9 D28 R12 D13 1 -0.18637 -0.17605 -0.17514 -0.16412 0.14627 RFO step: Lambda0=5.088367738D-07 Lambda=-3.57267661D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01004131 RMS(Int)= 0.00009364 Iteration 2 RMS(Cart)= 0.00011954 RMS(Int)= 0.00002932 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06835 -0.00013 0.00000 -0.00054 -0.00054 2.06781 R2 2.08599 0.00029 0.00000 0.00120 0.00120 2.08719 R3 2.68594 0.00008 0.00000 -0.00051 -0.00050 2.68545 R4 2.68643 -0.00006 0.00000 -0.00035 -0.00035 2.68608 R5 2.61496 -0.00024 0.00000 0.00013 0.00012 2.61508 R6 2.04256 -0.00003 0.00000 0.00040 0.00040 2.04296 R7 2.63205 -0.00069 0.00000 -0.00048 -0.00048 2.63158 R8 4.34638 0.00006 0.00000 -0.00820 -0.00820 4.33819 R9 2.04263 -0.00004 0.00000 -0.00029 -0.00029 2.04234 R10 2.63229 -0.00065 0.00000 -0.00217 -0.00217 2.63012 R11 4.34523 0.00007 0.00000 0.00265 0.00265 4.34788 R12 4.75492 -0.00005 0.00000 -0.00050 -0.00050 4.75442 R13 4.76291 -0.00005 0.00000 -0.00644 -0.00645 4.75647 R14 4.44492 -0.00005 0.00000 -0.02027 -0.02025 4.42467 R15 2.61390 -0.00010 0.00000 -0.00011 -0.00012 2.61378 R16 2.86203 -0.00008 0.00000 0.00004 0.00002 2.86205 R17 2.05644 0.00000 0.00000 0.00010 0.00010 2.05654 R18 2.66639 -0.00020 0.00000 -0.00086 -0.00086 2.66553 R19 2.05295 0.00001 0.00000 -0.00005 -0.00005 2.05290 R20 2.61383 -0.00008 0.00000 0.00003 0.00003 2.61386 R21 2.05295 0.00000 0.00000 -0.00004 -0.00004 2.05291 R22 2.86159 0.00002 0.00000 0.00038 0.00039 2.86198 R23 2.05652 0.00001 0.00000 -0.00001 -0.00001 2.05651 R24 2.94214 -0.00002 0.00000 0.00031 0.00032 2.94246 R25 2.07454 0.00001 0.00000 0.00003 0.00003 2.07457 R26 2.07406 0.00003 0.00000 -0.00011 -0.00011 2.07394 R27 2.07381 -0.00003 0.00000 0.00011 0.00013 2.07393 R28 2.07467 0.00000 0.00000 -0.00004 -0.00004 2.07462 A1 1.92785 -0.00020 0.00000 -0.00091 -0.00091 1.92693 A2 1.91441 -0.00013 0.00000 -0.00110 -0.00107 1.91333 A3 1.91379 -0.00006 0.00000 -0.00136 -0.00133 1.91246 A4 1.91542 0.00034 0.00000 0.00286 0.00289 1.91831 A5 1.91610 0.00026 0.00000 0.00242 0.00246 1.91856 A6 1.87555 -0.00022 0.00000 -0.00192 -0.00206 1.87349 A7 2.21698 0.00003 0.00000 -0.00099 -0.00097 2.21601 A8 1.90236 0.00013 0.00000 -0.00060 -0.00064 1.90173 A9 1.86826 -0.00002 0.00000 0.00155 0.00153 1.86979 A10 2.03235 -0.00008 0.00000 0.00086 0.00088 2.03323 A11 1.79275 -0.00009 0.00000 -0.00438 -0.00433 1.78842 A12 2.21619 0.00006 0.00000 0.00183 0.00181 2.21800 A13 1.90349 0.00001 0.00000 -0.00060 -0.00066 1.90283 A14 1.86860 0.00001 0.00000 -0.00143 -0.00144 1.86716 A15 2.03200 -0.00005 0.00000 0.00237 0.00241 2.03440 A16 1.78667 -0.00001 0.00000 0.00000 0.00004 1.78671 A17 1.81934 0.00004 0.00000 -0.00131 -0.00139 1.81795 A18 0.91423 -0.00001 0.00000 0.00253 0.00252 0.91675 A19 1.85500 -0.00005 0.00000 -0.00304 -0.00321 1.85179 A20 1.85424 0.00004 0.00000 -0.00276 -0.00297 1.85128 A21 1.70018 0.00001 0.00000 -0.00223 -0.00222 1.69797 A22 1.64741 0.00000 0.00000 -0.00247 -0.00250 1.64492 A23 1.73665 -0.00002 0.00000 0.00092 0.00093 1.73758 A24 2.14123 0.00001 0.00000 -0.00205 -0.00205 2.13918 A25 1.45001 0.00000 0.00000 -0.00022 -0.00024 1.44977 A26 1.46904 -0.00002 0.00000 -0.00175 -0.00173 1.46731 A27 2.10286 0.00004 0.00000 0.00239 0.00240 2.10526 A28 2.07684 -0.00001 0.00000 -0.00040 -0.00040 2.07644 A29 2.02466 -0.00003 0.00000 -0.00037 -0.00037 2.02429 A30 2.06873 0.00000 0.00000 0.00053 0.00052 2.06924 A31 2.09683 0.00001 0.00000 -0.00040 -0.00039 2.09644 A32 2.09083 -0.00001 0.00000 -0.00007 -0.00006 2.09077 A33 2.06907 0.00001 0.00000 -0.00067 -0.00067 2.06839 A34 2.09091 -0.00001 0.00000 0.00016 0.00017 2.09108 A35 2.09605 0.00001 0.00000 0.00062 0.00062 2.09666 A36 1.69838 0.00002 0.00000 0.00195 0.00197 1.70036 A37 1.64232 0.00002 0.00000 0.00382 0.00379 1.64612 A38 1.73852 -0.00002 0.00000 -0.00130 -0.00129 1.73722 A39 2.13951 0.00001 0.00000 0.00249 0.00249 2.14201 A40 1.44909 0.00000 0.00000 0.00122 0.00122 1.45031 A41 1.46599 -0.00002 0.00000 0.00096 0.00096 1.46695 A42 2.10662 0.00002 0.00000 -0.00206 -0.00208 2.10454 A43 2.07659 0.00000 0.00000 -0.00022 -0.00023 2.07637 A44 2.02329 -0.00003 0.00000 0.00039 0.00041 2.02370 A45 1.96945 -0.00007 0.00000 0.00004 -0.00003 1.96943 A46 1.88568 0.00004 0.00000 -0.00093 -0.00091 1.88477 A47 1.92257 0.00001 0.00000 0.00051 0.00052 1.92309 A48 1.90563 0.00001 0.00000 0.00025 0.00027 1.90590 A49 1.93733 0.00003 0.00000 -0.00045 -0.00043 1.93690 A50 1.83767 -0.00002 0.00000 0.00061 0.00060 1.83827 A51 1.96939 -0.00002 0.00000 -0.00051 -0.00056 1.96883 A52 1.92394 0.00002 0.00000 -0.00045 -0.00047 1.92346 A53 1.88397 0.00000 0.00000 0.00160 0.00163 1.88560 A54 1.93743 0.00000 0.00000 -0.00035 -0.00030 1.93713 A55 1.90528 0.00001 0.00000 0.00027 0.00028 1.90556 A56 1.83829 -0.00001 0.00000 -0.00049 -0.00050 1.83779 A57 1.76366 0.00000 0.00000 0.00735 0.00731 1.77097 D1 -2.31858 -0.00001 0.00000 -0.02612 -0.02609 -2.34467 D2 1.84363 0.00009 0.00000 -0.02610 -0.02612 1.81751 D3 -0.23915 -0.00028 0.00000 -0.02949 -0.02949 -0.26863 D4 2.31783 -0.00005 0.00000 0.02935 0.02934 2.34717 D5 -1.84434 -0.00017 0.00000 0.02890 0.02892 -1.81542 D6 0.23800 0.00026 0.00000 0.03257 0.03257 0.27057 D7 -0.00169 0.00004 0.00000 -0.00358 -0.00360 -0.00528 D8 2.58427 0.00007 0.00000 0.00396 0.00396 2.58822 D9 -1.77789 0.00007 0.00000 0.00300 0.00301 -1.77488 D10 -2.58768 -0.00009 0.00000 -0.00249 -0.00249 -2.59017 D11 -0.00173 -0.00005 0.00000 0.00506 0.00506 0.00333 D12 1.91930 -0.00006 0.00000 0.00410 0.00411 1.92342 D13 1.76815 -0.00003 0.00000 0.00207 0.00205 1.77020 D14 -1.92909 0.00000 0.00000 0.00962 0.00960 -1.91949 D15 -0.00805 0.00000 0.00000 0.00866 0.00866 0.00060 D16 0.14982 0.00022 0.00000 0.01525 0.01524 0.16506 D17 -2.50211 0.00008 0.00000 0.01681 0.01681 -2.48530 D18 2.12720 0.00021 0.00000 0.01470 0.01467 2.14187 D19 1.00322 -0.00001 0.00000 -0.00733 -0.00733 0.99589 D20 -1.12058 -0.00004 0.00000 -0.00629 -0.00629 -1.12686 D21 3.11753 -0.00001 0.00000 -0.00735 -0.00736 3.11017 D22 -0.99907 -0.00010 0.00000 -0.00534 -0.00530 -1.00437 D23 -3.12286 -0.00013 0.00000 -0.00430 -0.00426 -3.12712 D24 1.11524 -0.00010 0.00000 -0.00536 -0.00533 1.10992 D25 -1.29430 0.00002 0.00000 0.01463 0.01463 -1.27966 D26 2.43774 -0.00004 0.00000 0.00741 0.00743 2.44517 D27 -0.14703 -0.00016 0.00000 -0.02324 -0.02322 -0.17026 D28 2.50464 -0.00009 0.00000 -0.01665 -0.01665 2.48800 D29 -2.12237 -0.00017 0.00000 -0.02139 -0.02136 -2.14373 D30 -0.98911 0.00001 0.00000 -0.00762 -0.00761 -0.99672 D31 1.13215 0.00005 0.00000 -0.00604 -0.00603 1.12612 D32 -3.10371 0.00002 0.00000 -0.00682 -0.00681 -3.11052 D33 1.01188 0.00002 0.00000 -0.00884 -0.00887 1.00301 D34 3.13314 0.00006 0.00000 -0.00726 -0.00729 3.12585 D35 -1.10271 0.00003 0.00000 -0.00805 -0.00808 -1.11079 D36 -2.43504 -0.00004 0.00000 0.00324 0.00327 -2.43177 D37 -0.30647 0.00001 0.00000 0.00547 0.00549 -0.30098 D38 1.73821 -0.00002 0.00000 0.00547 0.00548 1.74370 D39 -0.31845 -0.00006 0.00000 -0.01945 -0.01947 -0.33793 D40 0.43470 -0.00002 0.00000 -0.00739 -0.00742 0.42728 D41 1.15339 -0.00001 0.00000 -0.00128 -0.00129 1.15210 D42 -1.74111 -0.00001 0.00000 -0.00160 -0.00161 -1.74272 D43 1.19963 0.00001 0.00000 0.00252 0.00250 1.20214 D44 -1.69487 0.00001 0.00000 0.00220 0.00218 -1.69269 D45 -0.58434 -0.00003 0.00000 0.00247 0.00249 -0.58186 D46 2.80433 -0.00003 0.00000 0.00215 0.00217 2.80650 D47 2.98976 -0.00003 0.00000 -0.00167 -0.00166 2.98809 D48 0.09525 -0.00002 0.00000 -0.00199 -0.00198 0.09327 D49 -1.20210 -0.00001 0.00000 -0.01021 -0.01022 -1.21232 D50 0.97492 -0.00002 0.00000 -0.01140 -0.01139 0.96354 D51 2.97417 -0.00002 0.00000 -0.01133 -0.01132 2.96285 D52 -1.59958 -0.00001 0.00000 -0.01193 -0.01191 -1.61150 D53 0.57745 -0.00001 0.00000 -0.01311 -0.01309 0.56436 D54 2.57669 -0.00001 0.00000 -0.01304 -0.01302 2.56367 D55 0.56532 0.00001 0.00000 -0.01390 -0.01390 0.55141 D56 2.74234 0.00001 0.00000 -0.01508 -0.01507 2.72727 D57 -1.54160 0.00001 0.00000 -0.01501 -0.01501 -1.55661 D58 -2.99644 0.00001 0.00000 -0.00991 -0.00990 -3.00635 D59 -0.81942 0.00000 0.00000 -0.01109 -0.01108 -0.83049 D60 1.17983 0.00000 0.00000 -0.01102 -0.01101 1.16882 D61 -0.00404 0.00000 0.00000 0.00223 0.00223 -0.00181 D62 -2.89770 0.00000 0.00000 0.00165 0.00164 -2.89605 D63 2.89134 0.00000 0.00000 0.00250 0.00249 2.89383 D64 -0.00232 0.00000 0.00000 0.00191 0.00191 -0.00041 D65 -1.15011 -0.00001 0.00000 -0.00147 -0.00146 -1.15158 D66 -1.20302 -0.00001 0.00000 0.00183 0.00184 -1.20118 D67 0.58134 0.00003 0.00000 0.00380 0.00378 0.58512 D68 -2.98750 0.00001 0.00000 -0.00108 -0.00107 -2.98858 D69 1.74279 0.00000 0.00000 -0.00095 -0.00094 1.74185 D70 1.68989 0.00000 0.00000 0.00235 0.00236 1.69225 D71 -2.80894 0.00003 0.00000 0.00432 0.00430 -2.80464 D72 -0.09460 0.00001 0.00000 -0.00055 -0.00056 -0.09515 D73 1.22355 0.00001 0.00000 -0.01072 -0.01072 1.21283 D74 -2.95109 0.00001 0.00000 -0.01102 -0.01102 -2.96211 D75 -0.95235 0.00001 0.00000 -0.01054 -0.01053 -0.96289 D76 1.62389 0.00000 0.00000 -0.01177 -0.01177 1.61212 D77 -2.55074 0.00000 0.00000 -0.01207 -0.01208 -2.56282 D78 -0.55201 0.00000 0.00000 -0.01159 -0.01159 -0.56360 D79 -0.53933 -0.00002 0.00000 -0.01499 -0.01499 -0.55432 D80 1.56922 -0.00002 0.00000 -0.01529 -0.01529 1.55393 D81 -2.71523 -0.00002 0.00000 -0.01481 -0.01480 -2.73004 D82 3.01710 -0.00001 0.00000 -0.01014 -0.01014 3.00696 D83 -1.15753 -0.00001 0.00000 -0.01044 -0.01045 -1.16798 D84 0.84120 -0.00001 0.00000 -0.00996 -0.00996 0.83125 D85 -0.01738 0.00001 0.00000 0.01860 0.01860 0.00122 D86 -2.18703 0.00001 0.00000 0.01985 0.01987 -2.16715 D87 2.07733 0.00001 0.00000 0.02048 0.02048 2.09781 D88 -2.11451 0.00000 0.00000 0.01958 0.01958 -2.09493 D89 1.99902 0.00000 0.00000 0.02083 0.02086 2.01988 D90 -0.01981 0.00000 0.00000 0.02147 0.02147 0.00166 D91 2.15044 0.00000 0.00000 0.01895 0.01894 2.16937 D92 -0.01921 0.00000 0.00000 0.02020 0.02021 0.00100 D93 -2.03804 0.00000 0.00000 0.02083 0.02082 -2.01722 D94 -0.63310 0.00002 0.00000 0.01138 0.01141 -0.62169 D95 1.56213 0.00000 0.00000 0.01013 0.01012 1.57225 D96 -2.66113 0.00001 0.00000 0.00999 0.01001 -2.65113 Item Value Threshold Converged? Maximum Force 0.000690 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.054042 0.001800 NO RMS Displacement 0.010049 0.001200 NO Predicted change in Energy=-1.791460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998835 -0.852284 -0.150548 2 6 0 0.865695 -1.543513 -1.200317 3 6 0 0.863786 -0.159674 -1.201125 4 1 0 -1.276061 -0.852431 0.907992 5 1 0 1.199656 -2.193650 -1.996900 6 1 0 1.199548 0.491981 -1.995259 7 1 0 -1.902687 -0.851923 -0.785338 8 8 0 -0.206915 -1.997024 -0.436713 9 8 0 -0.206522 0.292980 -0.435196 10 6 0 2.679081 0.515494 0.040860 11 6 0 2.347629 -0.145634 1.209687 12 6 0 2.347356 -1.556172 1.209736 13 6 0 2.676594 -2.216498 0.039775 14 6 0 3.693940 -1.629376 -0.916254 15 6 0 3.694851 -0.072295 -0.916492 16 1 0 2.542832 1.593930 -0.011562 17 1 0 1.877517 0.394244 2.026800 18 1 0 1.877446 -2.096110 2.026938 19 1 0 2.540484 -3.294921 -0.012976 20 1 0 4.686899 -1.990946 -0.618761 21 1 0 3.533756 0.320753 -1.928431 22 1 0 3.533384 -2.022315 -1.928325 23 1 0 4.688865 0.287861 -0.620714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.248618 0.000000 3 C 2.247839 1.383840 0.000000 4 H 1.094240 3.083776 3.083380 0.000000 5 H 3.168855 1.081089 2.209780 4.045545 0.000000 6 H 3.169053 2.210572 1.080759 4.045362 2.685632 7 H 1.104494 2.883477 2.881920 1.805555 3.590633 8 O 1.421076 1.392571 2.259775 2.064315 2.109807 9 O 1.421412 2.260036 1.391799 2.063985 3.255701 10 C 3.928679 3.011378 2.300798 4.273907 3.698733 11 C 3.680817 3.155679 2.830901 3.704283 3.974218 12 C 3.680058 2.829105 3.156491 3.703438 3.464983 13 C 3.925058 2.295669 3.009424 4.270593 2.515932 14 C 4.817916 2.843772 3.201710 5.350928 2.776267 15 C 4.819309 3.201432 2.846679 5.352319 3.448686 16 H 4.306586 3.750930 2.703587 4.627549 4.482349 17 H 3.816814 3.897815 3.428407 3.570852 4.831858 18 H 3.815959 3.426978 3.898421 3.569788 4.081689 19 H 4.302579 2.698542 3.748705 4.623846 2.635635 20 H 5.817503 3.891016 4.278889 6.259719 3.755159 21 H 5.008119 3.335294 2.808651 5.705786 3.431462 22 H 5.007042 2.806388 3.335416 5.704742 2.341013 23 H 5.819872 4.278609 3.894662 6.262392 4.497373 6 7 8 9 10 6 H 0.000000 7 H 3.590801 0.000000 8 O 3.256126 2.075678 0.000000 9 O 2.109605 2.076145 2.290005 0.000000 10 C 2.517013 4.852322 3.856137 2.933061 0.000000 11 C 3.463571 4.748069 3.558648 3.069481 1.383151 12 C 3.972957 4.747542 3.070740 3.556327 2.401689 13 C 3.695794 4.848989 2.930842 3.851680 2.731993 14 C 3.447667 5.651886 3.947379 4.374984 2.558608 15 C 2.776452 5.653093 4.377048 3.947884 1.514532 16 H 2.636998 5.132599 4.542776 3.070975 1.088272 17 H 4.079970 4.873499 4.016455 3.227212 2.145032 18 H 4.830718 4.873018 3.228615 4.014073 3.377514 19 H 4.479753 5.128992 3.067946 4.538430 3.813315 20 H 4.496809 6.689377 4.897203 5.403294 3.278517 21 H 2.341434 5.677741 4.646497 4.027431 2.155574 22 H 3.431174 5.676892 4.026833 4.645097 3.323853 23 H 3.755845 6.691395 5.405850 4.898904 2.128081 11 12 13 14 15 11 C 0.000000 12 C 1.410538 0.000000 13 C 2.401122 1.383197 0.000000 14 C 2.921244 2.517634 1.514495 0.000000 15 C 2.518138 2.922067 2.559082 1.557082 0.000000 16 H 2.134394 3.384216 3.813120 3.540229 2.218637 17 H 1.086346 2.166210 3.376798 4.006994 3.490462 18 H 2.166409 1.086356 2.145215 3.489967 4.007814 19 H 3.383800 2.134378 1.088258 2.218200 3.540371 20 H 3.495795 3.000982 2.127409 1.097816 2.180372 21 H 3.387063 3.844279 3.323583 2.202990 1.097479 22 H 3.843835 3.386942 2.155276 1.097482 2.202830 23 H 3.003277 3.497666 3.279831 2.180141 1.097843 16 17 18 19 20 16 H 0.000000 17 H 2.456991 0.000000 18 H 4.267858 2.490354 0.000000 19 H 4.888851 4.267335 2.457238 0.000000 20 H 4.221024 4.536602 3.860546 2.583490 0.000000 21 H 2.505454 4.288634 4.922350 4.210541 2.896364 22 H 4.210986 4.921856 4.288552 2.504783 1.745433 23 H 2.585022 3.863201 4.538442 4.221518 2.278808 21 22 23 21 H 0.000000 22 H 2.343068 0.000000 23 H 1.745131 2.895151 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 -2.580955 0.001258 0.218844 2 6 0 -0.753007 -0.692901 -0.891575 3 6 0 -0.753896 0.690937 -0.894250 4 1 0 -2.822713 0.002781 1.286042 5 1 0 -0.446297 -1.344396 -1.697948 6 1 0 -0.444323 1.341235 -1.700051 7 1 0 -3.505481 0.001473 -0.385440 8 8 0 -1.799887 -1.144507 -0.091982 9 8 0 -1.797715 1.145496 -0.093674 10 6 0 1.102331 1.366349 0.285543 11 6 0 0.809557 0.707088 1.465698 12 6 0 0.808221 -0.703448 1.467723 13 6 0 1.097747 -1.365638 0.288353 14 6 0 2.083075 -0.780641 -0.701901 15 6 0 2.085153 0.776437 -0.704340 16 1 0 0.965223 2.444821 0.236192 17 1 0 0.367374 1.248461 2.297285 18 1 0 0.365428 -1.241890 2.300899 19 1 0 0.959138 -2.444023 0.241676 20 1 0 3.085132 -1.142599 -0.437195 21 1 0 1.890685 1.168228 -1.710890 22 1 0 1.888548 -1.174837 -1.707503 23 1 0 3.088753 1.136201 -0.442390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528443 1.0000597 0.9284499 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2721984093 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 2\endo\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002011 -0.000153 0.000606 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.508376021 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091090 0.000050844 0.000045602 2 6 -0.000195565 0.000033534 -0.000253018 3 6 0.000271444 -0.000077775 0.000024135 4 1 -0.000009846 -0.000023995 -0.000094212 5 1 0.000080264 0.000039156 0.000115065 6 1 0.000073802 0.000029959 -0.000032805 7 1 0.000001163 0.000026890 -0.000061878 8 8 0.000131215 0.000003168 0.000218017 9 8 -0.000191934 -0.000092090 0.000131021 10 6 0.000020609 -0.000052524 -0.000035388 11 6 0.000111101 0.000099986 -0.000017375 12 6 -0.000047499 -0.000011067 0.000024280 13 6 0.000038273 -0.000004647 -0.000096228 14 6 -0.000035820 -0.000045429 -0.000036957 15 6 -0.000073594 -0.000009821 0.000088094 16 1 -0.000008056 -0.000018325 -0.000022916 17 1 0.000012699 0.000020312 0.000008647 18 1 -0.000008460 0.000008792 -0.000007974 19 1 -0.000022022 -0.000003949 -0.000018683 20 1 0.000008486 0.000014931 -0.000015604 21 1 -0.000048507 0.000016835 0.000003881 22 1 0.000001407 -0.000022829 0.000002746 23 1 -0.000018071 0.000018042 0.000031549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271444 RMS 0.000079256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195979 RMS 0.000031223 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02828 0.00069 0.00186 0.00329 0.00395 Eigenvalues --- 0.00751 0.01028 0.01192 0.01219 0.01247 Eigenvalues --- 0.01556 0.01689 0.01896 0.02050 0.02778 Eigenvalues --- 0.02995 0.03216 0.03446 0.03509 0.03768 Eigenvalues --- 0.03962 0.05112 0.05439 0.05918 0.06186 Eigenvalues --- 0.06421 0.06820 0.07417 0.07797 0.08294 Eigenvalues --- 0.08948 0.09529 0.09819 0.10851 0.11417 Eigenvalues --- 0.11522 0.11950 0.13388 0.15860 0.18056 Eigenvalues --- 0.21998 0.23151 0.24267 0.25701 0.26485 Eigenvalues --- 0.27276 0.28772 0.29289 0.29739 0.30129 Eigenvalues --- 0.31342 0.32515 0.32765 0.33381 0.34501 Eigenvalues --- 0.34913 0.34948 0.35782 0.35850 0.37335 Eigenvalues --- 0.42193 0.44817 0.46921 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.50018 0.47443 0.21973 -0.20033 -0.19521 R13 D9 D28 R12 D13 1 0.18573 0.17570 0.17549 0.16428 -0.14719 RFO step: Lambda0=5.779668388D-09 Lambda=-1.86015075D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01023380 RMS(Int)= 0.00012195 Iteration 2 RMS(Cart)= 0.00014716 RMS(Int)= 0.00003418 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06781 -0.00009 0.00000 -0.00086 -0.00086 2.06695 R2 2.08719 0.00004 0.00000 0.00058 0.00058 2.08777 R3 2.68545 0.00003 0.00000 -0.00045 -0.00045 2.68499 R4 2.68608 -0.00005 0.00000 -0.00132 -0.00132 2.68476 R5 2.61508 -0.00006 0.00000 0.00004 0.00003 2.61511 R6 2.04296 -0.00005 0.00000 -0.00025 -0.00025 2.04271 R7 2.63158 0.00005 0.00000 0.00116 0.00115 2.63273 R8 4.33819 0.00002 0.00000 0.00254 0.00254 4.34073 R9 2.04234 0.00004 0.00000 0.00043 0.00043 2.04277 R10 2.63012 0.00020 0.00000 0.00276 0.00276 2.63288 R11 4.34788 0.00003 0.00000 -0.00563 -0.00562 4.34225 R12 4.75442 -0.00008 0.00000 -0.00253 -0.00252 4.75190 R13 4.75647 -0.00001 0.00000 -0.00468 -0.00468 4.75178 R14 4.42467 -0.00008 0.00000 -0.01753 -0.01753 4.40714 R15 2.61378 -0.00008 0.00000 -0.00011 -0.00012 2.61366 R16 2.86205 -0.00009 0.00000 -0.00038 -0.00039 2.86167 R17 2.05654 -0.00002 0.00000 0.00001 0.00001 2.05654 R18 2.66553 0.00003 0.00000 0.00040 0.00039 2.66592 R19 2.05290 0.00001 0.00000 -0.00007 -0.00007 2.05282 R20 2.61386 0.00005 0.00000 -0.00029 -0.00029 2.61357 R21 2.05291 -0.00001 0.00000 -0.00009 -0.00009 2.05282 R22 2.86198 -0.00003 0.00000 -0.00032 -0.00031 2.86168 R23 2.05651 0.00001 0.00000 -0.00002 -0.00002 2.05649 R24 2.94246 0.00002 0.00000 0.00006 0.00009 2.94255 R25 2.07457 0.00000 0.00000 0.00004 0.00004 2.07461 R26 2.07394 0.00000 0.00000 -0.00012 -0.00012 2.07382 R27 2.07393 -0.00001 0.00000 0.00021 0.00022 2.07415 R28 2.07462 0.00000 0.00000 -0.00009 -0.00009 2.07453 A1 1.92693 0.00001 0.00000 0.00178 0.00177 1.92871 A2 1.91333 -0.00001 0.00000 -0.00035 -0.00030 1.91303 A3 1.91246 0.00002 0.00000 0.00067 0.00072 1.91318 A4 1.91831 0.00002 0.00000 -0.00004 0.00001 1.91832 A5 1.91856 -0.00001 0.00000 -0.00034 -0.00029 1.91827 A6 1.87349 -0.00004 0.00000 -0.00182 -0.00201 1.87148 A7 2.21601 0.00001 0.00000 0.00168 0.00168 2.21769 A8 1.90173 0.00001 0.00000 -0.00020 -0.00027 1.90145 A9 1.86979 -0.00001 0.00000 -0.00102 -0.00103 1.86876 A10 2.03323 0.00001 0.00000 0.00325 0.00326 2.03649 A11 1.78842 0.00000 0.00000 -0.00518 -0.00514 1.78328 A12 2.21800 0.00001 0.00000 -0.00019 -0.00019 2.21781 A13 1.90283 -0.00005 0.00000 -0.00205 -0.00210 1.90073 A14 1.86716 0.00002 0.00000 0.00127 0.00127 1.86843 A15 2.03440 0.00001 0.00000 0.00143 0.00147 2.03588 A16 1.78671 0.00006 0.00000 0.00036 0.00040 1.78710 A17 1.81795 0.00000 0.00000 -0.00321 -0.00323 1.81472 A18 0.91675 -0.00001 0.00000 0.00176 0.00175 0.91850 A19 1.85179 0.00003 0.00000 -0.00424 -0.00449 1.84730 A20 1.85128 0.00003 0.00000 -0.00340 -0.00364 1.84763 A21 1.69797 0.00002 0.00000 0.00011 0.00012 1.69809 A22 1.64492 -0.00001 0.00000 -0.00158 -0.00159 1.64332 A23 1.73758 0.00001 0.00000 0.00084 0.00085 1.73843 A24 2.13918 0.00002 0.00000 0.00048 0.00048 2.13966 A25 1.44977 0.00000 0.00000 -0.00054 -0.00055 1.44922 A26 1.46731 -0.00001 0.00000 -0.00089 -0.00088 1.46643 A27 2.10526 0.00000 0.00000 0.00123 0.00123 2.10649 A28 2.07644 -0.00001 0.00000 -0.00029 -0.00029 2.07615 A29 2.02429 0.00000 0.00000 -0.00067 -0.00067 2.02363 A30 2.06924 -0.00001 0.00000 -0.00030 -0.00030 2.06894 A31 2.09644 -0.00001 0.00000 -0.00022 -0.00022 2.09622 A32 2.09077 0.00001 0.00000 0.00007 0.00007 2.09084 A33 2.06839 -0.00001 0.00000 0.00028 0.00028 2.06868 A34 2.09108 0.00000 0.00000 -0.00029 -0.00029 2.09079 A35 2.09666 0.00001 0.00000 0.00017 0.00017 2.09683 A36 1.70036 0.00000 0.00000 -0.00135 -0.00134 1.69902 A37 1.64612 0.00001 0.00000 0.00128 0.00127 1.64738 A38 1.73722 -0.00001 0.00000 -0.00085 -0.00085 1.73638 A39 2.14201 0.00000 0.00000 -0.00104 -0.00104 2.14097 A40 1.45031 0.00000 0.00000 0.00026 0.00026 1.45057 A41 1.46695 -0.00001 0.00000 0.00015 0.00015 1.46710 A42 2.10454 -0.00001 0.00000 -0.00059 -0.00060 2.10394 A43 2.07637 0.00001 0.00000 0.00026 0.00025 2.07662 A44 2.02370 0.00000 0.00000 0.00072 0.00074 2.02444 A45 1.96943 -0.00003 0.00000 -0.00013 -0.00016 1.96927 A46 1.88477 0.00002 0.00000 -0.00043 -0.00042 1.88435 A47 1.92309 0.00001 0.00000 0.00050 0.00050 1.92359 A48 1.90590 0.00000 0.00000 -0.00026 -0.00025 1.90564 A49 1.93690 0.00002 0.00000 0.00017 0.00018 1.93708 A50 1.83827 -0.00001 0.00000 0.00014 0.00014 1.83841 A51 1.96883 0.00004 0.00000 0.00027 0.00025 1.96908 A52 1.92346 0.00000 0.00000 -0.00115 -0.00117 1.92230 A53 1.88560 -0.00003 0.00000 0.00034 0.00035 1.88595 A54 1.93713 -0.00002 0.00000 0.00002 0.00005 1.93718 A55 1.90556 0.00001 0.00000 0.00046 0.00046 1.90602 A56 1.83779 0.00000 0.00000 0.00008 0.00007 1.83786 A57 1.77097 0.00001 0.00000 0.00616 0.00615 1.77712 D1 -2.34467 -0.00007 0.00000 -0.03627 -0.03623 -2.38091 D2 1.81751 -0.00009 0.00000 -0.03822 -0.03825 1.77927 D3 -0.26863 -0.00007 0.00000 -0.03671 -0.03671 -0.30534 D4 2.34717 0.00001 0.00000 0.03423 0.03421 2.38138 D5 -1.81542 0.00003 0.00000 0.03665 0.03668 -1.77874 D6 0.27057 0.00003 0.00000 0.03533 0.03533 0.30590 D7 -0.00528 0.00004 0.00000 0.00872 0.00872 0.00343 D8 2.58822 0.00000 0.00000 0.00749 0.00748 2.59570 D9 -1.77488 0.00006 0.00000 0.00759 0.00759 -1.76729 D10 -2.59017 -0.00002 0.00000 -0.00127 -0.00126 -2.59144 D11 0.00333 -0.00006 0.00000 -0.00250 -0.00250 0.00083 D12 1.92342 0.00000 0.00000 -0.00240 -0.00239 1.92103 D13 1.77020 -0.00001 0.00000 0.00527 0.00527 1.77546 D14 -1.91949 -0.00006 0.00000 0.00405 0.00403 -1.91546 D15 0.00060 0.00000 0.00000 0.00414 0.00414 0.00474 D16 0.16506 0.00008 0.00000 0.02413 0.02410 0.18916 D17 -2.48530 0.00003 0.00000 0.01573 0.01571 -2.46960 D18 2.14187 0.00007 0.00000 0.02047 0.02044 2.16231 D19 0.99589 -0.00001 0.00000 -0.00338 -0.00338 0.99250 D20 -1.12686 -0.00001 0.00000 -0.00280 -0.00279 -1.12966 D21 3.11017 0.00000 0.00000 -0.00369 -0.00370 3.10648 D22 -1.00437 -0.00002 0.00000 -0.00048 -0.00043 -1.00480 D23 -3.12712 -0.00001 0.00000 0.00010 0.00016 -3.12696 D24 1.10992 -0.00001 0.00000 -0.00079 -0.00075 1.10917 D25 -1.27966 -0.00001 0.00000 0.00370 0.00370 -1.27596 D26 2.44517 0.00005 0.00000 0.00597 0.00601 2.45118 D27 -0.17026 0.00001 0.00000 -0.02027 -0.02024 -0.19050 D28 2.48800 -0.00002 0.00000 -0.02178 -0.02178 2.46622 D29 -2.14373 -0.00002 0.00000 -0.02108 -0.02105 -2.16478 D30 -0.99672 -0.00002 0.00000 -0.00386 -0.00385 -1.00057 D31 1.12612 -0.00001 0.00000 -0.00289 -0.00289 1.12323 D32 -3.11052 -0.00001 0.00000 -0.00380 -0.00379 -3.11432 D33 1.00301 -0.00004 0.00000 -0.00550 -0.00554 0.99747 D34 3.12585 -0.00003 0.00000 -0.00454 -0.00457 3.12128 D35 -1.11079 -0.00003 0.00000 -0.00544 -0.00548 -1.11627 D36 -2.43177 -0.00002 0.00000 0.00243 0.00245 -2.42932 D37 -0.30098 -0.00001 0.00000 0.00368 0.00369 -0.29729 D38 1.74370 0.00000 0.00000 0.00326 0.00328 1.74698 D39 -0.33793 -0.00001 0.00000 -0.01023 -0.01023 -0.34816 D40 0.42728 0.00000 0.00000 -0.00497 -0.00498 0.42230 D41 1.15210 -0.00003 0.00000 -0.00154 -0.00155 1.15056 D42 -1.74272 -0.00001 0.00000 0.00048 0.00047 -1.74225 D43 1.20214 -0.00001 0.00000 0.00055 0.00054 1.20268 D44 -1.69269 0.00000 0.00000 0.00257 0.00256 -1.69012 D45 -0.58186 -0.00003 0.00000 -0.00002 -0.00001 -0.58187 D46 2.80650 -0.00001 0.00000 0.00200 0.00201 2.80851 D47 2.98809 -0.00002 0.00000 -0.00056 -0.00056 2.98753 D48 0.09327 0.00000 0.00000 0.00146 0.00146 0.09473 D49 -1.21232 0.00002 0.00000 -0.00769 -0.00769 -1.22001 D50 0.96354 0.00002 0.00000 -0.00835 -0.00833 0.95521 D51 2.96285 0.00000 0.00000 -0.00867 -0.00867 2.95418 D52 -1.61150 0.00000 0.00000 -0.00885 -0.00884 -1.62034 D53 0.56436 0.00001 0.00000 -0.00950 -0.00948 0.55488 D54 2.56367 -0.00001 0.00000 -0.00982 -0.00982 2.55385 D55 0.55141 0.00003 0.00000 -0.00830 -0.00830 0.54311 D56 2.72727 0.00003 0.00000 -0.00895 -0.00894 2.71833 D57 -1.55661 0.00001 0.00000 -0.00928 -0.00928 -1.56589 D58 -3.00635 0.00001 0.00000 -0.00770 -0.00770 -3.01405 D59 -0.83049 0.00001 0.00000 -0.00835 -0.00834 -0.83883 D60 1.16882 0.00000 0.00000 -0.00868 -0.00868 1.16014 D61 -0.00181 0.00002 0.00000 0.00491 0.00490 0.00309 D62 -2.89605 0.00002 0.00000 0.00413 0.00413 -2.89192 D63 2.89383 0.00000 0.00000 0.00285 0.00285 2.89668 D64 -0.00041 0.00000 0.00000 0.00208 0.00208 0.00167 D65 -1.15158 -0.00001 0.00000 -0.00205 -0.00204 -1.15362 D66 -1.20118 0.00000 0.00000 -0.00063 -0.00062 -1.20180 D67 0.58512 0.00000 0.00000 -0.00151 -0.00151 0.58361 D68 -2.98858 0.00000 0.00000 -0.00031 -0.00030 -2.98888 D69 1.74185 -0.00001 0.00000 -0.00134 -0.00133 1.74051 D70 1.69225 0.00000 0.00000 0.00008 0.00008 1.69233 D71 -2.80464 0.00000 0.00000 -0.00080 -0.00080 -2.80544 D72 -0.09515 0.00000 0.00000 0.00040 0.00041 -0.09474 D73 1.21283 0.00001 0.00000 -0.00786 -0.00786 1.20497 D74 -2.96211 0.00000 0.00000 -0.00856 -0.00856 -2.97067 D75 -0.96289 0.00000 0.00000 -0.00837 -0.00836 -0.97125 D76 1.61212 0.00000 0.00000 -0.00818 -0.00817 1.60394 D77 -2.56282 -0.00001 0.00000 -0.00888 -0.00888 -2.57170 D78 -0.56360 -0.00001 0.00000 -0.00868 -0.00868 -0.57228 D79 -0.55432 0.00000 0.00000 -0.00695 -0.00695 -0.56127 D80 1.55393 -0.00001 0.00000 -0.00765 -0.00765 1.54628 D81 -2.73004 -0.00001 0.00000 -0.00746 -0.00745 -2.73749 D82 3.00696 0.00000 0.00000 -0.00802 -0.00802 2.99894 D83 -1.16798 -0.00001 0.00000 -0.00872 -0.00872 -1.17670 D84 0.83125 -0.00001 0.00000 -0.00853 -0.00852 0.82272 D85 0.00122 0.00000 0.00000 0.01098 0.01098 0.01220 D86 -2.16715 -0.00001 0.00000 0.01228 0.01229 -2.15487 D87 2.09781 -0.00001 0.00000 0.01189 0.01189 2.10970 D88 -2.09493 0.00000 0.00000 0.01178 0.01178 -2.08315 D89 2.01988 -0.00001 0.00000 0.01308 0.01309 2.03297 D90 0.00166 -0.00001 0.00000 0.01270 0.01270 0.01436 D91 2.16937 0.00000 0.00000 0.01166 0.01166 2.18103 D92 0.00100 -0.00001 0.00000 0.01296 0.01297 0.01397 D93 -2.01722 -0.00001 0.00000 0.01258 0.01258 -2.00465 D94 -0.62169 -0.00002 0.00000 0.00777 0.00778 -0.61391 D95 1.57225 0.00001 0.00000 0.00728 0.00728 1.57953 D96 -2.65113 0.00002 0.00000 0.00789 0.00790 -2.64322 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.069010 0.001800 NO RMS Displacement 0.010247 0.001200 NO Predicted change in Energy=-9.420953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004649 -0.853550 -0.157028 2 6 0 0.864195 -1.540195 -1.194543 3 6 0 0.863131 -0.156348 -1.189952 4 1 0 -1.312580 -0.857813 0.892508 5 1 0 1.198580 -2.188797 -1.992018 6 1 0 1.193759 0.498174 -1.984191 7 1 0 -1.888627 -0.851531 -0.819724 8 8 0 -0.202834 -1.995891 -0.423345 9 8 0 -0.204277 0.291647 -0.414636 10 6 0 2.683166 0.514823 0.041709 11 6 0 2.356464 -0.145841 1.212060 12 6 0 2.352216 -1.556577 1.211086 13 6 0 2.678592 -2.217248 0.040702 14 6 0 3.695451 -1.631031 -0.916143 15 6 0 3.691424 -0.073920 -0.922649 16 1 0 2.549143 1.593606 -0.009345 17 1 0 1.890877 0.394808 2.031202 18 1 0 1.881999 -2.095487 2.028725 19 1 0 2.539682 -3.295279 -0.012593 20 1 0 4.688971 -1.987983 -0.614906 21 1 0 3.518149 0.314613 -1.934445 22 1 0 3.538356 -2.028705 -1.926837 23 1 0 4.687110 0.291002 -0.638756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245105 0.000000 3 C 2.245357 1.383855 0.000000 4 H 1.093785 3.091889 3.092315 0.000000 5 H 3.162956 1.080954 2.210584 4.049435 0.000000 6 H 3.162069 2.210680 1.080986 4.049177 2.686987 7 H 1.104802 2.862303 2.862258 1.806547 3.562780 8 O 1.420836 1.393182 2.260063 2.063547 2.112323 9 O 1.420716 2.259543 1.393261 2.063546 3.257107 10 C 3.938518 3.009996 2.297822 4.309753 3.694537 11 C 3.697612 3.156395 2.828394 3.751119 3.972465 12 C 3.692496 2.828697 3.153251 3.744394 3.462723 13 C 3.932561 2.297013 3.009604 4.301522 2.514596 14 C 4.824072 2.846361 3.204948 5.380470 2.775423 15 C 4.821524 3.196421 2.842091 5.380458 3.439553 16 H 4.317386 3.750261 2.701631 4.662156 4.479016 17 H 3.838074 3.899198 3.425764 3.623233 4.831209 18 H 3.827879 3.425453 3.893357 3.609454 4.079478 19 H 4.306412 2.698997 3.748318 4.647619 2.634574 20 H 5.823565 3.894279 4.280493 6.290326 3.757605 21 H 4.997952 3.321331 2.797355 5.718583 3.413324 22 H 5.015188 2.815321 3.347469 5.731603 2.346153 23 H 5.825649 4.275145 3.889313 6.297684 4.488938 6 7 8 9 10 6 H 0.000000 7 H 3.560729 0.000000 8 O 3.256850 2.075711 0.000000 9 O 2.112028 2.075569 2.287556 0.000000 10 C 2.514535 4.848741 3.853435 2.931789 0.000000 11 C 3.461598 4.758880 3.556296 3.065115 1.383088 12 C 3.971627 4.754580 3.064742 3.548881 2.401597 13 C 3.698438 4.844070 2.926936 3.848743 2.732075 14 C 3.454375 5.639047 3.946213 4.376766 2.558689 15 C 2.773534 5.634913 4.371329 3.945656 1.514328 16 H 2.633829 5.131200 4.541945 3.072569 1.088275 17 H 4.076768 4.895487 4.015453 3.222178 2.144809 18 H 4.827447 4.886585 3.220108 4.002621 3.376954 19 H 4.482075 5.121844 3.062437 4.533982 3.813190 20 H 4.502492 6.678194 4.895561 5.401917 3.273903 21 H 2.332158 5.642316 4.633311 4.020797 2.154639 22 H 3.447542 5.662472 4.032130 4.655974 3.328072 23 H 3.749216 6.676710 5.402577 4.896519 2.128126 11 12 13 14 15 11 C 0.000000 12 C 1.410743 0.000000 13 C 2.401370 1.383043 0.000000 14 C 2.920261 2.516928 1.514333 0.000000 15 C 2.518785 2.923110 2.558853 1.557129 0.000000 16 H 2.134158 3.384063 3.813381 3.540422 2.218012 17 H 1.086308 2.166408 3.377191 4.005915 3.490976 18 H 2.166375 1.086306 2.145139 3.489495 4.008910 19 H 3.384126 2.134390 1.088249 2.218542 3.540037 20 H 3.488823 2.996796 2.126972 1.097835 2.180240 21 H 3.385562 3.841239 3.319094 2.203158 1.097594 22 H 3.846391 3.387683 2.155447 1.097418 2.202954 23 H 3.008033 3.505309 3.284376 2.180491 1.097796 16 17 18 19 20 16 H 0.000000 17 H 2.456474 0.000000 18 H 4.267109 2.490312 0.000000 19 H 4.888896 4.267878 2.457442 0.000000 20 H 4.215846 4.528677 3.857387 2.586745 0.000000 21 H 2.506154 4.287284 4.918566 4.205025 2.900682 22 H 4.216214 4.924802 4.288875 2.503176 1.745491 23 H 2.581441 3.867605 4.547464 4.226694 2.279111 21 22 23 21 H 0.000000 22 H 2.343418 0.000000 23 H 1.745233 2.891337 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 -2.588573 -0.001130 0.204965 2 6 0 -0.753819 -0.690383 -0.890072 3 6 0 -0.754347 0.693470 -0.888091 4 1 0 -2.863014 -0.003294 1.263758 5 1 0 -0.445115 -1.340613 -1.696524 6 1 0 -0.448929 1.346369 -1.693680 7 1 0 -3.493153 -0.000067 -0.429324 8 8 0 -1.795943 -1.144249 -0.084503 9 8 0 -1.796465 1.143303 -0.080121 10 6 0 1.104078 1.366358 0.283858 11 6 0 0.814527 0.708030 1.465254 12 6 0 0.809854 -0.702703 1.467109 13 6 0 1.098706 -1.365709 0.288213 14 6 0 2.084825 -0.781657 -0.701564 15 6 0 2.081031 0.775439 -0.710912 16 1 0 0.968804 2.445088 0.235026 17 1 0 0.375345 1.250393 2.297736 18 1 0 0.365693 -1.239899 2.300298 19 1 0 0.957870 -2.443791 0.241416 20 1 0 3.087312 -1.138377 -0.431353 21 1 0 1.875817 1.162109 -1.717434 22 1 0 1.895596 -1.181198 -1.705997 23 1 0 3.085335 1.140560 -0.459484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9553376 0.9997814 0.9279143 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3276237280 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 2\endo\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000170 -0.000156 Ang= -0.03 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=329172976. 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) = -500.508381679 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078139 -0.000038945 -0.000066119 2 6 0.000039870 -0.000046530 0.000139246 3 6 -0.000311456 0.000051386 0.000081990 4 1 0.000026122 0.000009662 -0.000012567 5 1 -0.000054079 -0.000020043 0.000022081 6 1 0.000049087 0.000001030 0.000055462 7 1 -0.000025329 -0.000010568 0.000025614 8 8 -0.000003042 -0.000009392 -0.000141661 9 8 0.000147850 0.000057589 -0.000095123 10 6 0.000002956 0.000003447 0.000035216 11 6 0.000013060 -0.000079381 -0.000037600 12 6 0.000027044 0.000060524 0.000014942 13 6 0.000008888 0.000018090 0.000029537 14 6 0.000002905 0.000025748 0.000014073 15 6 -0.000026280 -0.000003396 -0.000052766 16 1 -0.000024789 -0.000000039 -0.000029100 17 1 0.000005084 -0.000001719 0.000004413 18 1 0.000011250 -0.000001972 0.000007068 19 1 0.000004475 0.000004048 -0.000003751 20 1 0.000006228 -0.000008482 -0.000021713 21 1 0.000043467 -0.000003547 0.000021732 22 1 -0.000025765 0.000009839 -0.000007598 23 1 0.000004316 -0.000017350 0.000016623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311456 RMS 0.000058116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194102 RMS 0.000024964 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02828 0.00086 0.00171 0.00338 0.00400 Eigenvalues --- 0.00749 0.01028 0.01192 0.01219 0.01246 Eigenvalues --- 0.01556 0.01689 0.01896 0.02050 0.02778 Eigenvalues --- 0.02998 0.03216 0.03446 0.03509 0.03768 Eigenvalues --- 0.03962 0.05112 0.05439 0.05918 0.06186 Eigenvalues --- 0.06422 0.06820 0.07416 0.07796 0.08294 Eigenvalues --- 0.08949 0.09518 0.09809 0.10850 0.11417 Eigenvalues --- 0.11521 0.11944 0.13388 0.15857 0.18054 Eigenvalues --- 0.21987 0.23097 0.24267 0.25644 0.26482 Eigenvalues --- 0.27270 0.28748 0.29184 0.29737 0.30129 Eigenvalues --- 0.31342 0.32515 0.32767 0.33382 0.34500 Eigenvalues --- 0.34913 0.34948 0.35782 0.35850 0.37292 Eigenvalues --- 0.42154 0.44817 0.46921 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.50004 0.47446 0.22002 -0.20047 -0.19487 R13 D9 D28 R12 D13 1 0.18543 0.17622 0.17510 0.16408 -0.14722 RFO step: Lambda0=5.198938573D-09 Lambda=-3.43662576D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00315258 RMS(Int)= 0.00000879 Iteration 2 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06695 -0.00002 0.00000 0.00012 0.00012 2.06708 R2 2.08777 0.00001 0.00000 -0.00012 -0.00012 2.08765 R3 2.68499 -0.00004 0.00000 -0.00002 -0.00002 2.68497 R4 2.68476 0.00001 0.00000 0.00047 0.00047 2.68524 R5 2.61511 0.00006 0.00000 0.00011 0.00011 2.61522 R6 2.04271 -0.00003 0.00000 0.00002 0.00002 2.04272 R7 2.63273 -0.00013 0.00000 -0.00039 -0.00039 2.63234 R8 4.34073 0.00003 0.00000 -0.00173 -0.00173 4.33900 R9 2.04277 -0.00002 0.00000 -0.00012 -0.00012 2.04265 R10 2.63288 -0.00019 0.00000 -0.00116 -0.00116 2.63172 R11 4.34225 0.00002 0.00000 0.00225 0.00225 4.34450 R12 4.75190 0.00001 0.00000 -0.00051 -0.00051 4.75139 R13 4.75178 -0.00002 0.00000 -0.00020 -0.00020 4.75158 R14 4.40714 0.00000 0.00000 0.00678 0.00678 4.41392 R15 2.61366 -0.00001 0.00000 -0.00006 -0.00006 2.61360 R16 2.86167 0.00000 0.00000 0.00010 0.00010 2.86177 R17 2.05654 0.00000 0.00000 -0.00002 -0.00002 2.05652 R18 2.66592 -0.00005 0.00000 -0.00020 -0.00020 2.66572 R19 2.05282 0.00000 0.00000 0.00004 0.00004 2.05286 R20 2.61357 0.00000 0.00000 0.00018 0.00018 2.61376 R21 2.05282 0.00000 0.00000 0.00002 0.00002 2.05284 R22 2.86168 0.00000 0.00000 0.00006 0.00006 2.86174 R23 2.05649 0.00000 0.00000 0.00002 0.00002 2.05651 R24 2.94255 -0.00004 0.00000 -0.00011 -0.00011 2.94244 R25 2.07461 0.00000 0.00000 -0.00003 -0.00003 2.07458 R26 2.07382 0.00001 0.00000 0.00009 0.00009 2.07391 R27 2.07415 -0.00003 0.00000 -0.00014 -0.00013 2.07402 R28 2.07453 0.00000 0.00000 0.00005 0.00005 2.07458 A1 1.92871 -0.00001 0.00000 -0.00045 -0.00045 1.92826 A2 1.91303 -0.00002 0.00000 0.00009 0.00009 1.91312 A3 1.91318 -0.00003 0.00000 -0.00040 -0.00039 1.91278 A4 1.91832 0.00000 0.00000 0.00006 0.00006 1.91838 A5 1.91827 0.00001 0.00000 0.00012 0.00013 1.91839 A6 1.87148 0.00006 0.00000 0.00061 0.00060 1.87207 A7 2.21769 0.00003 0.00000 -0.00040 -0.00041 2.21728 A8 1.90145 0.00001 0.00000 -0.00017 -0.00017 1.90128 A9 1.86876 -0.00001 0.00000 0.00055 0.00055 1.86931 A10 2.03649 -0.00005 0.00000 -0.00120 -0.00120 2.03529 A11 1.78328 0.00004 0.00000 0.00228 0.00228 1.78556 A12 2.21781 -0.00001 0.00000 0.00031 0.00030 2.21812 A13 1.90073 0.00004 0.00000 0.00086 0.00086 1.90158 A14 1.86843 -0.00002 0.00000 -0.00065 -0.00065 1.86778 A15 2.03588 -0.00002 0.00000 0.00003 0.00003 2.03591 A16 1.78710 0.00001 0.00000 -0.00042 -0.00042 1.78668 A17 1.81472 0.00002 0.00000 0.00296 0.00295 1.81767 A18 0.91850 0.00000 0.00000 -0.00041 -0.00042 0.91809 A19 1.84730 -0.00005 0.00000 0.00114 0.00112 1.84842 A20 1.84763 -0.00006 0.00000 0.00064 0.00063 1.84826 A21 1.69809 0.00001 0.00000 0.00013 0.00013 1.69822 A22 1.64332 0.00000 0.00000 0.00080 0.00080 1.64412 A23 1.73843 -0.00002 0.00000 -0.00072 -0.00072 1.73772 A24 2.13966 0.00001 0.00000 0.00023 0.00023 2.13990 A25 1.44922 0.00000 0.00000 0.00003 0.00003 1.44925 A26 1.46643 -0.00001 0.00000 0.00011 0.00011 1.46654 A27 2.10649 -0.00001 0.00000 -0.00074 -0.00074 2.10575 A28 2.07615 0.00002 0.00000 0.00030 0.00030 2.07644 A29 2.02363 -0.00001 0.00000 0.00034 0.00034 2.02397 A30 2.06894 0.00002 0.00000 0.00010 0.00009 2.06904 A31 2.09622 0.00000 0.00000 0.00013 0.00013 2.09635 A32 2.09084 -0.00001 0.00000 -0.00003 -0.00002 2.09082 A33 2.06868 -0.00001 0.00000 -0.00010 -0.00010 2.06858 A34 2.09079 0.00000 0.00000 0.00009 0.00009 2.09088 A35 2.09683 0.00000 0.00000 -0.00010 -0.00010 2.09674 A36 1.69902 0.00002 0.00000 0.00066 0.00066 1.69968 A37 1.64738 -0.00001 0.00000 -0.00099 -0.00099 1.64639 A38 1.73638 0.00000 0.00000 0.00036 0.00036 1.73673 A39 2.14097 0.00001 0.00000 0.00063 0.00063 2.14160 A40 1.45057 0.00000 0.00000 -0.00042 -0.00043 1.45014 A41 1.46710 -0.00001 0.00000 -0.00034 -0.00034 1.46676 A42 2.10394 -0.00001 0.00000 0.00052 0.00051 2.10445 A43 2.07662 0.00001 0.00000 -0.00015 -0.00015 2.07647 A44 2.02444 -0.00001 0.00000 -0.00038 -0.00038 2.02407 A45 1.96927 0.00001 0.00000 -0.00004 -0.00004 1.96922 A46 1.88435 0.00000 0.00000 0.00044 0.00044 1.88479 A47 1.92359 0.00000 0.00000 -0.00032 -0.00032 1.92327 A48 1.90564 -0.00001 0.00000 0.00008 0.00008 1.90572 A49 1.93708 0.00000 0.00000 -0.00002 -0.00002 1.93707 A50 1.83841 0.00000 0.00000 -0.00012 -0.00012 1.83829 A51 1.96908 -0.00001 0.00000 0.00003 0.00003 1.96911 A52 1.92230 0.00000 0.00000 0.00055 0.00054 1.92284 A53 1.88595 0.00001 0.00000 -0.00043 -0.00043 1.88552 A54 1.93718 0.00001 0.00000 0.00000 0.00001 1.93719 A55 1.90602 -0.00001 0.00000 -0.00024 -0.00024 1.90578 A56 1.83786 0.00000 0.00000 0.00007 0.00007 1.83793 A57 1.77712 0.00000 0.00000 -0.00364 -0.00364 1.77348 D1 -2.38091 0.00002 0.00000 0.00860 0.00861 -2.37230 D2 1.77927 0.00005 0.00000 0.00907 0.00907 1.78833 D3 -0.30534 0.00000 0.00000 0.00853 0.00853 -0.29681 D4 2.38138 0.00000 0.00000 -0.00786 -0.00786 2.37352 D5 -1.77874 -0.00002 0.00000 -0.00859 -0.00859 -1.78733 D6 0.30590 0.00001 0.00000 -0.00809 -0.00809 0.29781 D7 0.00343 -0.00003 0.00000 -0.00534 -0.00534 -0.00190 D8 2.59570 -0.00001 0.00000 -0.00297 -0.00297 2.59273 D9 -1.76729 0.00000 0.00000 -0.00338 -0.00338 -1.77066 D10 -2.59144 0.00001 0.00000 -0.00150 -0.00150 -2.59294 D11 0.00083 0.00003 0.00000 0.00086 0.00086 0.00169 D12 1.92103 0.00005 0.00000 0.00045 0.00046 1.92148 D13 1.77546 -0.00003 0.00000 -0.00431 -0.00432 1.77115 D14 -1.91546 -0.00001 0.00000 -0.00195 -0.00195 -1.91741 D15 0.00474 0.00000 0.00000 -0.00236 -0.00236 0.00239 D16 0.18916 -0.00002 0.00000 -0.00577 -0.00577 0.18339 D17 -2.46960 -0.00001 0.00000 -0.00262 -0.00262 -2.47222 D18 2.16231 -0.00001 0.00000 -0.00415 -0.00415 2.15816 D19 0.99250 -0.00001 0.00000 0.00187 0.00187 0.99438 D20 -1.12966 0.00000 0.00000 0.00143 0.00143 -1.12822 D21 3.10648 0.00001 0.00000 0.00198 0.00198 3.10846 D22 -1.00480 -0.00003 0.00000 0.00085 0.00086 -1.00395 D23 -3.12696 -0.00002 0.00000 0.00041 0.00042 -3.12655 D24 1.10917 -0.00001 0.00000 0.00096 0.00097 1.11014 D25 -1.27596 0.00003 0.00000 -0.00089 -0.00089 -1.27685 D26 2.45118 -0.00001 0.00000 -0.00364 -0.00363 2.44754 D27 -0.19050 -0.00002 0.00000 0.00447 0.00447 -0.18603 D28 2.46622 0.00000 0.00000 0.00662 0.00662 2.47284 D29 -2.16478 -0.00002 0.00000 0.00506 0.00507 -2.15972 D30 -1.00057 0.00001 0.00000 0.00218 0.00218 -0.99840 D31 1.12323 0.00000 0.00000 0.00160 0.00160 1.12483 D32 -3.11432 -0.00001 0.00000 0.00201 0.00201 -3.11230 D33 0.99747 0.00005 0.00000 0.00270 0.00270 1.00017 D34 3.12128 0.00004 0.00000 0.00212 0.00212 3.12340 D35 -1.11627 0.00003 0.00000 0.00254 0.00253 -1.11374 D36 -2.42932 0.00001 0.00000 -0.00133 -0.00132 -2.43065 D37 -0.29729 0.00000 0.00000 -0.00214 -0.00214 -0.29943 D38 1.74698 0.00000 0.00000 -0.00182 -0.00182 1.74516 D39 -0.34816 0.00000 0.00000 0.00530 0.00530 -0.34286 D40 0.42230 0.00000 0.00000 0.00285 0.00285 0.42514 D41 1.15056 0.00001 0.00000 0.00069 0.00069 1.15124 D42 -1.74225 0.00001 0.00000 -0.00021 -0.00021 -1.74246 D43 1.20268 0.00000 0.00000 -0.00054 -0.00054 1.20214 D44 -1.69012 -0.00001 0.00000 -0.00144 -0.00144 -1.69157 D45 -0.58187 0.00000 0.00000 -0.00018 -0.00018 -0.58204 D46 2.80851 -0.00001 0.00000 -0.00108 -0.00108 2.80744 D47 2.98753 0.00000 0.00000 0.00001 0.00001 2.98754 D48 0.09473 0.00000 0.00000 -0.00089 -0.00089 0.09384 D49 -1.22001 -0.00001 0.00000 0.00442 0.00442 -1.21559 D50 0.95521 0.00000 0.00000 0.00486 0.00486 0.96007 D51 2.95418 0.00000 0.00000 0.00499 0.00499 2.95917 D52 -1.62034 -0.00001 0.00000 0.00482 0.00482 -1.61552 D53 0.55488 0.00000 0.00000 0.00526 0.00526 0.56014 D54 2.55385 0.00000 0.00000 0.00539 0.00539 2.55924 D55 0.54311 0.00000 0.00000 0.00493 0.00493 0.54804 D56 2.71833 0.00001 0.00000 0.00537 0.00537 2.72370 D57 -1.56589 0.00001 0.00000 0.00550 0.00550 -1.56038 D58 -3.01405 0.00001 0.00000 0.00475 0.00475 -3.00930 D59 -0.83883 0.00002 0.00000 0.00519 0.00519 -0.83364 D60 1.16014 0.00002 0.00000 0.00532 0.00532 1.16546 D61 0.00309 -0.00001 0.00000 -0.00243 -0.00243 0.00066 D62 -2.89192 -0.00001 0.00000 -0.00192 -0.00192 -2.89385 D63 2.89668 0.00000 0.00000 -0.00151 -0.00151 2.89517 D64 0.00167 0.00000 0.00000 -0.00100 -0.00100 0.00067 D65 -1.15362 0.00001 0.00000 0.00107 0.00107 -1.15255 D66 -1.20180 0.00000 0.00000 0.00014 0.00014 -1.20166 D67 0.58361 0.00001 0.00000 0.00043 0.00042 0.58404 D68 -2.98888 0.00000 0.00000 0.00029 0.00029 -2.98858 D69 1.74051 0.00001 0.00000 0.00059 0.00059 1.74111 D70 1.69233 0.00000 0.00000 -0.00033 -0.00033 1.69200 D71 -2.80544 0.00001 0.00000 -0.00005 -0.00005 -2.80550 D72 -0.09474 0.00000 0.00000 -0.00019 -0.00019 -0.09493 D73 1.20497 0.00002 0.00000 0.00465 0.00465 1.20962 D74 -2.97067 0.00001 0.00000 0.00501 0.00502 -2.96566 D75 -0.97125 0.00001 0.00000 0.00495 0.00495 -0.96630 D76 1.60394 0.00001 0.00000 0.00500 0.00500 1.60894 D77 -2.57170 0.00001 0.00000 0.00537 0.00537 -2.56633 D78 -0.57228 0.00001 0.00000 0.00530 0.00530 -0.56698 D79 -0.56127 0.00000 0.00000 0.00438 0.00438 -0.55689 D80 1.54628 0.00000 0.00000 0.00475 0.00475 1.55103 D81 -2.73749 0.00000 0.00000 0.00468 0.00468 -2.73280 D82 2.99894 0.00001 0.00000 0.00447 0.00447 3.00341 D83 -1.17670 0.00000 0.00000 0.00483 0.00483 -1.17187 D84 0.82272 0.00000 0.00000 0.00476 0.00477 0.82749 D85 0.01220 -0.00001 0.00000 -0.00653 -0.00653 0.00567 D86 -2.15487 -0.00002 0.00000 -0.00727 -0.00727 -2.16214 D87 2.10970 -0.00001 0.00000 -0.00721 -0.00721 2.10249 D88 -2.08315 -0.00001 0.00000 -0.00711 -0.00711 -2.09026 D89 2.03297 -0.00001 0.00000 -0.00785 -0.00785 2.02512 D90 0.01436 -0.00001 0.00000 -0.00779 -0.00779 0.00656 D91 2.18103 -0.00001 0.00000 -0.00700 -0.00700 2.17404 D92 0.01397 -0.00001 0.00000 -0.00774 -0.00774 0.00623 D93 -2.00465 -0.00001 0.00000 -0.00768 -0.00768 -2.01233 D94 -0.61391 0.00000 0.00000 -0.00433 -0.00433 -0.61823 D95 1.57953 0.00000 0.00000 -0.00389 -0.00389 1.57564 D96 -2.64322 -0.00001 0.00000 -0.00414 -0.00413 -2.64735 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.015105 0.001800 NO RMS Displacement 0.003152 0.001200 NO Predicted change in Energy=-1.715697D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003616 -0.852865 -0.156101 2 6 0 0.864606 -1.542053 -1.194738 3 6 0 0.863113 -0.158142 -1.193120 4 1 0 -1.304750 -0.854717 0.895480 5 1 0 1.198210 -2.191918 -1.991521 6 1 0 1.196603 0.494998 -1.987214 7 1 0 -1.892116 -0.851998 -0.812616 8 8 0 -0.204088 -1.996129 -0.425268 9 8 0 -0.204894 0.292118 -0.421049 10 6 0 2.681766 0.515155 0.041639 11 6 0 2.354235 -0.145665 1.211632 12 6 0 2.352153 -1.556300 1.211189 13 6 0 2.678609 -2.216829 0.040632 14 6 0 3.694085 -1.630153 -0.917453 15 6 0 3.692817 -0.073083 -0.920185 16 1 0 2.546260 1.593704 -0.010242 17 1 0 1.887251 0.394564 2.030282 18 1 0 1.883054 -2.095717 2.029149 19 1 0 2.541023 -3.295062 -0.012188 20 1 0 4.687872 -1.989675 -0.620231 21 1 0 3.524987 0.318192 -1.931765 22 1 0 3.533197 -2.025099 -1.928670 23 1 0 4.687920 0.289152 -0.630763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245885 0.000000 3 C 2.245602 1.383912 0.000000 4 H 1.093850 3.089910 3.089838 0.000000 5 H 3.163837 1.080963 2.210425 4.048171 0.000000 6 H 3.163964 2.210840 1.080921 4.048261 2.686919 7 H 1.104738 2.867352 2.866620 1.806266 3.568658 8 O 1.420826 1.392974 2.259804 2.063650 2.111380 9 O 1.420965 2.259780 1.392648 2.063532 3.256612 10 C 3.936067 3.010449 2.299012 4.300919 3.696339 11 C 3.694047 3.155869 2.829564 3.740438 3.972875 12 C 3.691272 2.828689 3.154804 3.736955 3.463083 13 C 3.931651 2.296099 3.009379 4.295726 2.514328 14 C 4.822056 2.844398 3.202688 5.373674 2.774633 15 C 4.821655 3.198754 2.844108 5.374315 3.443876 16 H 4.313769 3.750195 2.702064 4.652460 4.480362 17 H 3.833205 3.898338 3.427049 3.610727 4.831104 18 H 3.827905 3.425963 3.895830 3.603800 4.079712 19 H 4.306913 2.698488 3.748366 4.644256 2.633977 20 H 5.822438 3.892015 4.279193 6.284665 3.754873 21 H 5.003259 3.328865 2.803223 5.717988 3.423172 22 H 5.009870 2.809514 3.340046 5.722879 2.341782 23 H 5.824353 4.276577 3.891718 6.288875 4.492822 6 7 8 9 10 6 H 0.000000 7 H 3.568510 0.000000 8 O 3.256888 2.075695 0.000000 9 O 2.111451 2.075825 2.288251 0.000000 10 C 2.514430 4.849666 3.853921 2.932001 0.000000 11 C 3.461672 4.756888 3.556498 3.066992 1.383056 12 C 3.971511 4.754540 3.066889 3.552371 2.401545 13 C 3.696283 4.845856 2.928432 3.850007 2.731987 14 C 3.449358 5.641113 3.946130 4.375338 2.558710 15 C 2.773509 5.640014 4.373662 3.946474 1.514381 16 H 2.633847 5.130736 4.541318 3.071113 1.088265 17 H 4.077665 4.890767 4.014827 3.224374 2.144877 18 H 4.828476 4.886140 3.223389 4.008085 3.377098 19 H 4.480261 5.124643 3.064882 4.535977 3.813195 20 H 4.497911 6.680386 4.895848 5.402352 3.276691 21 H 2.335746 5.653923 4.640217 4.024295 2.155026 22 H 3.437148 5.661781 4.028444 4.649273 3.325649 23 H 3.751217 6.680731 5.403377 4.897307 2.127875 11 12 13 14 15 11 C 0.000000 12 C 1.410637 0.000000 13 C 2.401288 1.383140 0.000000 14 C 2.920943 2.517410 1.514367 0.000000 15 C 2.518276 2.922339 2.558795 1.557073 0.000000 16 H 2.134305 3.384095 3.813171 3.540309 2.218280 17 H 1.086328 2.166314 3.377030 4.006653 3.490560 18 H 2.166344 1.086316 2.145175 3.489849 4.008099 19 H 3.383981 2.134388 1.088257 2.218327 3.540089 20 H 3.493130 2.999582 2.127316 1.097820 2.180236 21 H 3.386262 3.842840 3.321602 2.203060 1.097524 22 H 3.844961 3.387233 2.155280 1.097464 2.202927 23 H 3.004925 3.500612 3.281470 2.180283 1.097821 16 17 18 19 20 16 H 0.000000 17 H 2.456821 0.000000 18 H 4.267410 2.490285 0.000000 19 H 4.888769 4.267603 2.457317 0.000000 20 H 4.218909 4.533573 3.859723 2.585093 0.000000 21 H 2.505412 4.287870 4.920543 4.208154 2.898046 22 H 4.213092 4.923130 4.288623 2.504020 1.745434 23 H 2.583333 3.864714 4.542027 4.223552 2.278852 21 22 23 21 H 0.000000 22 H 2.343307 0.000000 23 H 1.745241 2.893737 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 -2.587074 0.000034 0.208108 2 6 0 -0.753739 -0.691819 -0.889261 3 6 0 -0.754492 0.692093 -0.889811 4 1 0 -2.854065 0.000012 1.268873 5 1 0 -0.446383 -1.343128 -1.695369 6 1 0 -0.446519 1.343791 -1.695312 7 1 0 -3.496328 0.000348 -0.419349 8 8 0 -1.797231 -1.144091 -0.084928 9 8 0 -1.796765 1.144160 -0.084348 10 6 0 1.103451 1.366349 0.284447 11 6 0 0.813577 0.707562 1.465470 12 6 0 0.810783 -0.703071 1.467352 13 6 0 1.098909 -1.365631 0.287915 14 6 0 2.083179 -0.781029 -0.703426 15 6 0 2.082596 0.776035 -0.708608 16 1 0 0.966874 2.444889 0.235246 17 1 0 0.373564 1.249342 2.297919 18 1 0 0.368097 -1.240935 2.300908 19 1 0 0.959153 -2.443870 0.241295 20 1 0 3.085875 -1.140624 -0.437903 21 1 0 1.882353 1.165799 -1.714861 22 1 0 1.889497 -1.177488 -1.708282 23 1 0 3.086713 1.138184 -0.452078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547044 0.9997447 0.9279573 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.3082781575 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 2\endo\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000048 0.000059 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.508383536 A.U. after 9 cycles NFock= 9 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 -0.000008711 0.000007904 0.000008219 2 6 -0.000058593 0.000034289 -0.000019687 3 6 0.000061205 -0.000020430 0.000007141 4 1 0.000000434 -0.000006464 -0.000010192 5 1 0.000025118 0.000000391 0.000018414 6 1 -0.000005774 -0.000004273 0.000016113 7 1 -0.000007018 0.000008059 -0.000003612 8 8 0.000006586 -0.000008551 0.000015857 9 8 -0.000027091 -0.000015499 -0.000016690 10 6 0.000009929 -0.000018526 -0.000006885 11 6 0.000022066 0.000009543 -0.000001689 12 6 0.000010916 0.000002792 -0.000007537 13 6 0.000001901 -0.000002665 0.000013312 14 6 -0.000003983 -0.000004213 -0.000007191 15 6 -0.000022201 0.000021810 0.000008252 16 1 -0.000004540 -0.000002610 -0.000011080 17 1 0.000004078 0.000000543 0.000001438 18 1 0.000004016 -0.000001303 0.000000695 19 1 -0.000004982 0.000000256 -0.000005998 20 1 0.000002573 -0.000005358 -0.000010281 21 1 0.000006265 0.000004827 0.000003928 22 1 -0.000008928 -0.000000018 0.000000511 23 1 -0.000003263 -0.000000505 0.000006963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061205 RMS 0.000015114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024292 RMS 0.000006679 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02828 0.00035 0.00174 0.00351 0.00410 Eigenvalues --- 0.00740 0.01027 0.01191 0.01219 0.01238 Eigenvalues --- 0.01556 0.01688 0.01896 0.02050 0.02778 Eigenvalues --- 0.02998 0.03214 0.03446 0.03509 0.03766 Eigenvalues --- 0.03960 0.05111 0.05437 0.05917 0.06187 Eigenvalues --- 0.06419 0.06818 0.07414 0.07796 0.08294 Eigenvalues --- 0.08948 0.09521 0.09813 0.10849 0.11417 Eigenvalues --- 0.11522 0.11946 0.13387 0.15858 0.18055 Eigenvalues --- 0.21987 0.23109 0.24266 0.25661 0.26483 Eigenvalues --- 0.27271 0.28752 0.29209 0.29737 0.30129 Eigenvalues --- 0.31342 0.32515 0.32766 0.33382 0.34501 Eigenvalues --- 0.34913 0.34948 0.35782 0.35850 0.37308 Eigenvalues --- 0.42161 0.44817 0.46921 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.49954 0.47498 0.21940 -0.20112 -0.19501 R13 D28 D9 R12 D13 1 0.18506 0.17634 0.17542 0.16380 -0.14839 RFO step: Lambda0=5.010711884D-09 Lambda=-8.26661413D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00290446 RMS(Int)= 0.00000708 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06708 -0.00001 0.00000 0.00001 0.00001 2.06709 R2 2.08765 0.00001 0.00000 -0.00002 -0.00002 2.08763 R3 2.68497 0.00000 0.00000 0.00034 0.00034 2.68531 R4 2.68524 -0.00001 0.00000 -0.00029 -0.00029 2.68494 R5 2.61522 -0.00002 0.00000 -0.00010 -0.00010 2.61511 R6 2.04272 0.00000 0.00000 -0.00008 -0.00008 2.04264 R7 2.63234 0.00001 0.00000 -0.00046 -0.00046 2.63188 R8 4.33900 0.00002 0.00000 0.00380 0.00380 4.34280 R9 2.04265 -0.00001 0.00000 0.00003 0.00003 2.04267 R10 2.63172 0.00001 0.00000 0.00069 0.00069 2.63241 R11 4.34450 0.00002 0.00000 -0.00378 -0.00378 4.34073 R12 4.75139 -0.00001 0.00000 -0.00138 -0.00138 4.75001 R13 4.75158 -0.00001 0.00000 0.00058 0.00057 4.75216 R14 4.41392 -0.00001 0.00000 0.00738 0.00738 4.42130 R15 2.61360 -0.00001 0.00000 0.00012 0.00012 2.61372 R16 2.86177 -0.00002 0.00000 -0.00004 -0.00004 2.86172 R17 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R18 2.66572 0.00000 0.00000 0.00004 0.00004 2.66576 R19 2.05286 0.00000 0.00000 -0.00002 -0.00002 2.05285 R20 2.61376 -0.00001 0.00000 -0.00015 -0.00014 2.61361 R21 2.05284 0.00000 0.00000 0.00002 0.00002 2.05286 R22 2.86174 0.00000 0.00000 -0.00005 -0.00005 2.86169 R23 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R24 2.94244 0.00001 0.00000 0.00007 0.00007 2.94251 R25 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R26 2.07391 0.00000 0.00000 0.00007 0.00007 2.07398 R27 2.07402 -0.00001 0.00000 -0.00006 -0.00005 2.07397 R28 2.07458 0.00000 0.00000 -0.00001 -0.00001 2.07457 A1 1.92826 0.00000 0.00000 -0.00001 -0.00001 1.92825 A2 1.91312 0.00000 0.00000 -0.00029 -0.00029 1.91283 A3 1.91278 0.00001 0.00000 0.00046 0.00046 1.91325 A4 1.91838 0.00001 0.00000 -0.00004 -0.00004 1.91834 A5 1.91839 0.00000 0.00000 -0.00016 -0.00016 1.91823 A6 1.87207 -0.00001 0.00000 0.00004 0.00004 1.87212 A7 2.21728 0.00000 0.00000 0.00060 0.00060 2.21788 A8 1.90128 0.00001 0.00000 0.00038 0.00038 1.90166 A9 1.86931 0.00000 0.00000 -0.00116 -0.00117 1.86814 A10 2.03529 0.00000 0.00000 0.00068 0.00068 2.03597 A11 1.78556 0.00001 0.00000 0.00093 0.00093 1.78649 A12 2.21812 0.00001 0.00000 -0.00062 -0.00063 2.21749 A13 1.90158 -0.00001 0.00000 -0.00033 -0.00033 1.90125 A14 1.86778 0.00000 0.00000 0.00119 0.00119 1.86897 A15 2.03591 -0.00001 0.00000 -0.00074 -0.00073 2.03517 A16 1.78668 0.00002 0.00000 -0.00038 -0.00038 1.78630 A17 1.81767 0.00001 0.00000 0.00050 0.00049 1.81815 A18 0.91809 0.00000 0.00000 -0.00068 -0.00068 0.91740 A19 1.84842 0.00000 0.00000 -0.00008 -0.00008 1.84834 A20 1.84826 0.00001 0.00000 0.00034 0.00034 1.84860 A21 1.69822 0.00001 0.00000 0.00126 0.00126 1.69948 A22 1.64412 0.00000 0.00000 0.00137 0.00137 1.64549 A23 1.73772 0.00000 0.00000 -0.00059 -0.00059 1.73712 A24 2.13990 0.00000 0.00000 0.00138 0.00138 2.14128 A25 1.44925 0.00000 0.00000 0.00032 0.00032 1.44957 A26 1.46654 0.00000 0.00000 0.00038 0.00038 1.46692 A27 2.10575 0.00000 0.00000 -0.00094 -0.00094 2.10481 A28 2.07644 0.00000 0.00000 0.00002 0.00001 2.07646 A29 2.02397 0.00000 0.00000 0.00006 0.00006 2.02402 A30 2.06904 0.00000 0.00000 -0.00037 -0.00037 2.06867 A31 2.09635 0.00000 0.00000 0.00029 0.00029 2.09665 A32 2.09082 0.00000 0.00000 0.00005 0.00005 2.09087 A33 2.06858 0.00000 0.00000 0.00035 0.00035 2.06892 A34 2.09088 0.00000 0.00000 -0.00006 -0.00006 2.09082 A35 2.09674 0.00000 0.00000 -0.00028 -0.00028 2.09646 A36 1.69968 0.00001 0.00000 -0.00092 -0.00092 1.69876 A37 1.64639 0.00000 0.00000 -0.00160 -0.00161 1.64479 A38 1.73673 0.00000 0.00000 0.00047 0.00047 1.73720 A39 2.14160 0.00001 0.00000 -0.00096 -0.00096 2.14064 A40 1.45014 0.00000 0.00000 -0.00069 -0.00069 1.44945 A41 1.46676 0.00000 0.00000 -0.00047 -0.00047 1.46629 A42 2.10445 0.00000 0.00000 0.00091 0.00090 2.10536 A43 2.07647 0.00000 0.00000 0.00004 0.00004 2.07651 A44 2.02407 0.00000 0.00000 -0.00007 -0.00007 2.02400 A45 1.96922 0.00000 0.00000 -0.00006 -0.00007 1.96916 A46 1.88479 0.00000 0.00000 0.00047 0.00047 1.88526 A47 1.92327 0.00000 0.00000 -0.00028 -0.00027 1.92300 A48 1.90572 0.00000 0.00000 0.00002 0.00002 1.90575 A49 1.93707 0.00000 0.00000 0.00011 0.00012 1.93718 A50 1.83829 0.00000 0.00000 -0.00027 -0.00027 1.83802 A51 1.96911 0.00000 0.00000 0.00007 0.00006 1.96917 A52 1.92284 0.00000 0.00000 0.00025 0.00025 1.92309 A53 1.88552 0.00000 0.00000 -0.00050 -0.00050 1.88502 A54 1.93719 0.00000 0.00000 -0.00006 -0.00005 1.93714 A55 1.90578 0.00000 0.00000 -0.00002 -0.00002 1.90577 A56 1.83793 0.00000 0.00000 0.00025 0.00025 1.83818 A57 1.77348 0.00000 0.00000 -0.00320 -0.00320 1.77028 D1 -2.37230 -0.00001 0.00000 -0.00032 -0.00032 -2.37262 D2 1.78833 -0.00001 0.00000 -0.00009 -0.00009 1.78824 D3 -0.29681 0.00000 0.00000 0.00010 0.00010 -0.29671 D4 2.37352 0.00000 0.00000 -0.00196 -0.00196 2.37156 D5 -1.78733 0.00000 0.00000 -0.00177 -0.00177 -1.78910 D6 0.29781 0.00000 0.00000 -0.00189 -0.00189 0.29592 D7 -0.00190 0.00002 0.00000 0.00390 0.00390 0.00199 D8 2.59273 0.00000 0.00000 0.00037 0.00037 2.59310 D9 -1.77066 0.00002 0.00000 0.00035 0.00035 -1.77031 D10 -2.59294 0.00001 0.00000 0.00047 0.00046 -2.59248 D11 0.00169 -0.00001 0.00000 -0.00306 -0.00306 -0.00137 D12 1.92148 0.00001 0.00000 -0.00308 -0.00308 1.91840 D13 1.77115 -0.00001 0.00000 -0.00022 -0.00022 1.77092 D14 -1.91741 -0.00002 0.00000 -0.00375 -0.00375 -1.92116 D15 0.00239 0.00000 0.00000 -0.00377 -0.00377 -0.00138 D16 0.18339 0.00001 0.00000 0.00177 0.00177 0.18517 D17 -2.47222 0.00000 0.00000 -0.00124 -0.00124 -2.47346 D18 2.15816 0.00001 0.00000 0.00104 0.00104 2.15920 D19 0.99438 0.00000 0.00000 0.00315 0.00315 0.99753 D20 -1.12822 0.00000 0.00000 0.00270 0.00270 -1.12552 D21 3.10846 0.00000 0.00000 0.00306 0.00306 3.11152 D22 -1.00395 -0.00001 0.00000 0.00276 0.00276 -1.00118 D23 -3.12655 -0.00001 0.00000 0.00231 0.00231 -3.12423 D24 1.11014 -0.00001 0.00000 0.00267 0.00267 1.11281 D25 -1.27685 0.00000 0.00000 -0.00672 -0.00672 -1.28357 D26 2.44754 0.00002 0.00000 -0.00307 -0.00307 2.44447 D27 -0.18603 0.00000 0.00000 0.00300 0.00300 -0.18304 D28 2.47284 -0.00001 0.00000 -0.00009 -0.00010 2.47274 D29 -2.15972 -0.00001 0.00000 0.00196 0.00196 -2.15775 D30 -0.99840 0.00000 0.00000 0.00329 0.00329 -0.99511 D31 1.12483 0.00001 0.00000 0.00281 0.00281 1.12764 D32 -3.11230 0.00000 0.00000 0.00308 0.00308 -3.10923 D33 1.00017 0.00000 0.00000 0.00321 0.00321 1.00338 D34 3.12340 0.00001 0.00000 0.00273 0.00273 3.12613 D35 -1.11374 0.00000 0.00000 0.00300 0.00300 -1.11074 D36 -2.43065 0.00000 0.00000 -0.00148 -0.00147 -2.43212 D37 -0.29943 0.00000 0.00000 -0.00204 -0.00203 -0.30146 D38 1.74516 -0.00001 0.00000 -0.00211 -0.00211 1.74305 D39 -0.34286 -0.00001 0.00000 0.00777 0.00777 -0.33509 D40 0.42514 0.00000 0.00000 0.00271 0.00271 0.42785 D41 1.15124 -0.00001 0.00000 0.00061 0.00060 1.15185 D42 -1.74246 0.00000 0.00000 0.00071 0.00071 -1.74176 D43 1.20214 0.00000 0.00000 -0.00083 -0.00084 1.20130 D44 -1.69157 0.00000 0.00000 -0.00073 -0.00074 -1.69230 D45 -0.58204 -0.00001 0.00000 -0.00159 -0.00158 -0.58363 D46 2.80744 0.00000 0.00000 -0.00148 -0.00148 2.80596 D47 2.98754 0.00000 0.00000 0.00068 0.00068 2.98822 D48 0.09384 0.00000 0.00000 0.00078 0.00078 0.09462 D49 -1.21559 0.00000 0.00000 0.00423 0.00423 -1.21137 D50 0.96007 0.00000 0.00000 0.00440 0.00440 0.96447 D51 2.95917 0.00000 0.00000 0.00455 0.00455 2.96372 D52 -1.61552 0.00000 0.00000 0.00477 0.00477 -1.61075 D53 0.56014 0.00000 0.00000 0.00494 0.00494 0.56508 D54 2.55924 0.00000 0.00000 0.00509 0.00510 2.56434 D55 0.54804 0.00001 0.00000 0.00638 0.00638 0.55441 D56 2.72370 0.00001 0.00000 0.00655 0.00655 2.73025 D57 -1.56038 0.00001 0.00000 0.00670 0.00670 -1.55368 D58 -3.00930 0.00001 0.00000 0.00418 0.00418 -3.00512 D59 -0.83364 0.00001 0.00000 0.00435 0.00435 -0.82928 D60 1.16546 0.00000 0.00000 0.00451 0.00451 1.16997 D61 0.00066 0.00000 0.00000 -0.00082 -0.00082 -0.00016 D62 -2.89385 0.00000 0.00000 -0.00082 -0.00082 -2.89467 D63 2.89517 0.00000 0.00000 -0.00088 -0.00088 2.89429 D64 0.00067 0.00000 0.00000 -0.00089 -0.00089 -0.00022 D65 -1.15255 0.00000 0.00000 0.00084 0.00084 -1.15171 D66 -1.20166 0.00001 0.00000 -0.00046 -0.00045 -1.20211 D67 0.58404 0.00000 0.00000 -0.00142 -0.00143 0.58261 D68 -2.98858 0.00000 0.00000 0.00084 0.00084 -2.98775 D69 1.74111 0.00000 0.00000 0.00088 0.00088 1.74198 D70 1.69200 0.00000 0.00000 -0.00042 -0.00042 1.69158 D71 -2.80550 0.00000 0.00000 -0.00139 -0.00139 -2.80689 D72 -0.09493 0.00000 0.00000 0.00088 0.00088 -0.09405 D73 1.20962 0.00000 0.00000 0.00433 0.00433 1.21395 D74 -2.96566 0.00001 0.00000 0.00464 0.00464 -2.96101 D75 -0.96630 0.00000 0.00000 0.00443 0.00443 -0.96187 D76 1.60894 0.00000 0.00000 0.00488 0.00488 1.61382 D77 -2.56633 0.00000 0.00000 0.00520 0.00520 -2.56114 D78 -0.56698 0.00000 0.00000 0.00499 0.00499 -0.56199 D79 -0.55689 0.00000 0.00000 0.00623 0.00623 -0.55065 D80 1.55103 0.00000 0.00000 0.00654 0.00654 1.55757 D81 -2.73280 0.00000 0.00000 0.00633 0.00634 -2.72647 D82 3.00341 0.00000 0.00000 0.00401 0.00401 3.00742 D83 -1.17187 0.00000 0.00000 0.00433 0.00433 -1.16754 D84 0.82749 0.00000 0.00000 0.00412 0.00412 0.83160 D85 0.00567 0.00000 0.00000 -0.00804 -0.00803 -0.00237 D86 -2.16214 -0.00001 0.00000 -0.00838 -0.00837 -2.17051 D87 2.10249 0.00000 0.00000 -0.00864 -0.00864 2.09385 D88 -2.09026 0.00000 0.00000 -0.00861 -0.00861 -2.09887 D89 2.02512 -0.00001 0.00000 -0.00895 -0.00894 2.01618 D90 0.00656 0.00000 0.00000 -0.00922 -0.00922 -0.00265 D91 2.17404 0.00000 0.00000 -0.00835 -0.00836 2.16568 D92 0.00623 -0.00001 0.00000 -0.00870 -0.00869 -0.00246 D93 -2.01233 0.00000 0.00000 -0.00896 -0.00896 -2.02129 D94 -0.61823 0.00000 0.00000 -0.00406 -0.00405 -0.62228 D95 1.57564 0.00000 0.00000 -0.00382 -0.00383 1.57182 D96 -2.64735 0.00000 0.00000 -0.00373 -0.00372 -2.65107 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.014464 0.001800 NO RMS Displacement 0.002905 0.001200 NO Predicted change in Energy=-4.107955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003720 -0.850523 -0.156138 2 6 0 0.863539 -1.543629 -1.193648 3 6 0 0.864338 -0.159771 -1.194394 4 1 0 -1.304420 -0.849654 0.895576 5 1 0 1.197747 -2.195895 -1.988155 6 1 0 1.197818 0.490925 -1.990517 7 1 0 -1.892490 -0.851159 -0.812271 8 8 0 -0.204723 -1.995046 -0.422452 9 8 0 -0.204824 0.293260 -0.424889 10 6 0 2.679433 0.514654 0.041266 11 6 0 2.352878 -0.146193 1.211594 12 6 0 2.353755 -1.556853 1.211441 13 6 0 2.680889 -2.217325 0.041131 14 6 0 3.693127 -1.629316 -0.919521 15 6 0 3.693597 -0.072209 -0.918082 16 1 0 2.542394 1.592980 -0.011058 17 1 0 1.884495 0.393269 2.029939 18 1 0 1.886211 -2.097032 2.029801 19 1 0 2.544705 -3.295757 -0.011340 20 1 0 4.687870 -1.990763 -0.627885 21 1 0 3.530555 0.321902 -1.929314 22 1 0 3.527358 -2.021506 -1.931062 23 1 0 4.687769 0.288118 -0.623145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245769 0.000000 3 C 2.246053 1.383859 0.000000 4 H 1.093858 3.089742 3.089891 0.000000 5 H 3.164296 1.080920 2.210661 4.048347 0.000000 6 H 3.164047 2.210464 1.080937 4.048194 2.686821 7 H 1.104727 2.867169 2.867775 1.806259 3.569395 8 O 1.421004 1.392732 2.259872 2.063603 2.111560 9 O 1.420810 2.259768 1.393012 2.063732 3.256824 10 C 3.932976 3.009820 2.297014 4.296774 3.696082 11 C 3.692360 3.155336 2.829260 3.737720 3.971650 12 C 3.693483 2.829377 3.155669 3.739271 3.461524 13 C 3.934896 2.298109 3.009968 4.299220 2.513598 14 C 4.821789 2.844127 3.199557 5.373819 2.773069 15 C 4.821941 3.201600 2.844067 5.373448 3.447371 16 H 4.308907 3.749052 2.699684 4.646119 4.480242 17 H 3.829849 3.896850 3.426791 3.605664 4.829128 18 H 3.831947 3.426767 3.897773 3.608676 4.077711 19 H 4.311781 2.700764 3.749355 4.649912 2.632830 20 H 5.823821 3.891725 4.277015 6.287336 3.751449 21 H 5.007832 3.336823 2.807281 5.720973 3.432893 22 H 5.005220 2.805009 3.331729 5.719196 2.336826 23 H 5.823027 4.278493 3.891728 6.285488 4.495979 6 7 8 9 10 6 H 0.000000 7 H 3.569237 0.000000 8 O 3.256685 2.075812 0.000000 9 O 2.111319 2.075566 2.288307 0.000000 10 C 2.514734 4.847314 3.851232 2.930061 0.000000 11 C 3.463177 4.755644 3.553827 3.068067 1.383122 12 C 3.972672 4.756471 3.067153 3.556237 2.401358 13 C 3.696175 4.848763 2.931053 3.853252 2.731979 14 C 3.445145 5.640581 3.946400 4.374356 2.558769 15 C 2.774193 5.641128 4.374911 3.946453 1.514359 16 H 2.634515 5.126788 4.537602 3.067204 1.088257 17 H 4.079844 4.887983 4.010375 3.225126 2.145107 18 H 4.830565 4.889596 3.224275 4.013904 3.377037 19 H 4.479978 5.128962 3.069237 4.540041 3.813156 20 H 4.493996 6.680855 4.896905 5.403371 3.280045 21 H 2.339653 5.659794 4.646631 4.027055 2.155167 22 H 3.426748 5.656515 4.025547 4.642832 3.322825 23 H 3.753744 6.680833 5.402739 4.896611 2.127480 11 12 13 14 15 11 C 0.000000 12 C 1.410660 0.000000 13 C 2.401491 1.383064 0.000000 14 C 2.921913 2.517970 1.514342 0.000000 15 C 2.517642 2.921338 2.558747 1.557108 0.000000 16 H 2.134366 3.384012 3.813178 3.540154 2.218291 17 H 1.086320 2.166361 3.377099 4.007658 3.490035 18 H 2.166336 1.086326 2.144945 3.490302 4.007064 19 H 3.384098 2.134349 1.088263 2.218264 3.540254 20 H 3.498329 3.003247 2.127647 1.097820 2.180285 21 H 3.386937 3.844336 3.324494 2.203035 1.097496 22 H 3.843500 3.386529 2.155088 1.097501 2.203072 23 H 3.001101 3.495318 3.278120 2.180299 1.097817 16 17 18 19 20 16 H 0.000000 17 H 2.457195 0.000000 18 H 4.267537 2.490302 0.000000 19 H 4.888738 4.267507 2.456992 0.000000 20 H 4.222175 4.539444 3.863144 2.583852 0.000000 21 H 2.504358 4.288390 4.922367 4.211649 2.895085 22 H 4.209642 4.921349 4.288066 2.504927 1.745281 23 H 2.584560 3.861121 4.536054 4.220331 2.278886 21 22 23 21 H 0.000000 22 H 2.343411 0.000000 23 H 1.745383 2.896820 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 -2.587106 0.000003 0.208482 2 6 0 -0.754373 -0.691808 -0.889682 3 6 0 -0.753843 0.692051 -0.889230 4 1 0 -2.853522 -0.000112 1.269401 5 1 0 -0.446005 -1.343307 -1.695192 6 1 0 -0.446487 1.343513 -1.695179 7 1 0 -3.496698 -0.000239 -0.418467 8 8 0 -1.796968 -1.144121 -0.084629 9 8 0 -1.797554 1.144186 -0.085038 10 6 0 1.100271 1.365765 0.287479 11 6 0 0.811980 0.703823 1.467202 12 6 0 0.813101 -0.706836 1.465774 13 6 0 1.102206 -1.366213 0.284882 14 6 0 2.082636 -0.777154 -0.707590 15 6 0 2.082876 0.779952 -0.704790 16 1 0 0.961416 2.444108 0.240582 17 1 0 0.370302 1.242470 2.300791 18 1 0 0.372453 -1.247829 2.298396 19 1 0 0.964582 -2.444627 0.235904 20 1 0 3.086381 -1.138652 -0.448704 21 1 0 1.887037 1.174917 -1.709850 22 1 0 1.884200 -1.168490 -1.713566 23 1 0 3.086031 1.140225 -0.441949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545894 0.9996550 0.9278987 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2936716458 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 2\endo\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001075 -0.000040 -0.000312 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.508383675 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 0.000000035 -0.000034746 -0.000045201 2 6 0.000065096 -0.000010198 0.000025007 3 6 -0.000157782 -0.000000660 0.000017086 4 1 0.000008520 0.000011458 -0.000008736 5 1 -0.000031637 -0.000005853 0.000010752 6 1 0.000036645 0.000003644 0.000015706 7 1 -0.000018757 -0.000014657 0.000005253 8 8 -0.000002897 0.000035794 -0.000032323 9 8 0.000088114 0.000025093 0.000023602 10 6 -0.000000260 0.000000872 0.000011818 11 6 -0.000000067 -0.000018288 -0.000020129 12 6 0.000017366 0.000006555 0.000011391 13 6 0.000002931 0.000004741 0.000008103 14 6 0.000002708 0.000001084 0.000003031 15 6 -0.000014233 0.000001330 -0.000017696 16 1 -0.000007370 0.000000441 -0.000009185 17 1 0.000001771 0.000001051 0.000000683 18 1 0.000004910 -0.000000393 0.000002072 19 1 0.000000181 0.000001584 -0.000001607 20 1 0.000000731 0.000000330 -0.000000970 21 1 0.000001367 -0.000007554 0.000007572 22 1 -0.000000149 -0.000001779 -0.000003175 23 1 0.000002777 0.000000152 -0.000003055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157782 RMS 0.000027088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055253 RMS 0.000009277 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02828 0.00036 0.00167 0.00351 0.00410 Eigenvalues --- 0.00735 0.01021 0.01188 0.01216 0.01226 Eigenvalues --- 0.01556 0.01688 0.01896 0.02047 0.02776 Eigenvalues --- 0.03002 0.03209 0.03446 0.03509 0.03764 Eigenvalues --- 0.03954 0.05109 0.05433 0.05915 0.06187 Eigenvalues --- 0.06411 0.06815 0.07407 0.07796 0.08294 Eigenvalues --- 0.08947 0.09522 0.09812 0.10849 0.11417 Eigenvalues --- 0.11521 0.11947 0.13385 0.15857 0.18055 Eigenvalues --- 0.21982 0.23110 0.24260 0.25669 0.26482 Eigenvalues --- 0.27271 0.28745 0.29212 0.29737 0.30129 Eigenvalues --- 0.31342 0.32513 0.32762 0.33382 0.34502 Eigenvalues --- 0.34913 0.34948 0.35782 0.35850 0.37322 Eigenvalues --- 0.42155 0.44817 0.46918 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.50002 -0.47436 -0.22002 0.20163 0.19319 R13 D9 D28 R12 D13 1 -0.18428 -0.17599 -0.17442 -0.16309 0.14856 RFO step: Lambda0=1.850550510D-09 Lambda=-5.21911954D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107919 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06709 -0.00001 0.00000 -0.00009 -0.00009 2.06700 R2 2.08763 0.00001 0.00000 0.00009 0.00009 2.08772 R3 2.68531 -0.00003 0.00000 -0.00038 -0.00038 2.68493 R4 2.68494 0.00002 0.00000 0.00023 0.00023 2.68517 R5 2.61511 0.00001 0.00000 0.00008 0.00008 2.61519 R6 2.04264 -0.00002 0.00000 0.00002 0.00002 2.04266 R7 2.63188 -0.00004 0.00000 0.00031 0.00031 2.63219 R8 4.34280 0.00002 0.00000 -0.00196 -0.00196 4.34084 R9 2.04267 0.00000 0.00000 -0.00003 -0.00003 2.04264 R10 2.63241 -0.00006 0.00000 -0.00043 -0.00043 2.63198 R11 4.34073 0.00001 0.00000 0.00155 0.00155 4.34228 R12 4.75001 0.00000 0.00000 0.00002 0.00002 4.75004 R13 4.75216 -0.00001 0.00000 -0.00134 -0.00134 4.75082 R14 4.42130 -0.00001 0.00000 -0.00125 -0.00125 4.42005 R15 2.61372 -0.00001 0.00000 -0.00010 -0.00010 2.61362 R16 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R17 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R18 2.66576 -0.00001 0.00000 -0.00005 -0.00005 2.66571 R19 2.05285 0.00000 0.00000 0.00001 0.00001 2.05285 R20 2.61361 0.00000 0.00000 0.00009 0.00009 2.61370 R21 2.05286 0.00000 0.00000 -0.00001 -0.00001 2.05285 R22 2.86169 0.00000 0.00000 0.00004 0.00004 2.86173 R23 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R24 2.94251 -0.00001 0.00000 -0.00001 -0.00001 2.94250 R25 2.07458 0.00000 0.00000 -0.00001 -0.00001 2.07457 R26 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 R27 2.07397 -0.00001 0.00000 -0.00003 -0.00003 2.07393 R28 2.07457 0.00000 0.00000 0.00002 0.00002 2.07459 A1 1.92825 0.00000 0.00000 0.00009 0.00009 1.92834 A2 1.91283 0.00000 0.00000 0.00022 0.00022 1.91305 A3 1.91325 -0.00002 0.00000 -0.00040 -0.00040 1.91284 A4 1.91834 0.00000 0.00000 0.00006 0.00006 1.91840 A5 1.91823 0.00002 0.00000 0.00023 0.00023 1.91845 A6 1.87212 0.00000 0.00000 -0.00020 -0.00020 1.87191 A7 2.21788 0.00002 0.00000 -0.00013 -0.00013 2.21775 A8 1.90166 -0.00001 0.00000 -0.00048 -0.00048 1.90119 A9 1.86814 0.00000 0.00000 0.00063 0.00063 1.86877 A10 2.03597 -0.00002 0.00000 -0.00040 -0.00040 2.03557 A11 1.78649 0.00002 0.00000 0.00025 0.00025 1.78674 A12 2.21749 -0.00001 0.00000 0.00037 0.00036 2.21785 A13 1.90125 0.00002 0.00000 0.00029 0.00028 1.90154 A14 1.86897 -0.00001 0.00000 -0.00063 -0.00063 1.86834 A15 2.03517 0.00000 0.00000 0.00069 0.00069 2.03586 A16 1.78630 0.00000 0.00000 -0.00030 -0.00030 1.78601 A17 1.81815 0.00001 0.00000 0.00108 0.00108 1.81924 A18 0.91740 0.00000 0.00000 0.00030 0.00030 0.91770 A19 1.84834 0.00001 0.00000 -0.00021 -0.00022 1.84813 A20 1.84860 -0.00002 0.00000 -0.00067 -0.00068 1.84792 A21 1.69948 0.00000 0.00000 -0.00035 -0.00035 1.69913 A22 1.64549 0.00000 0.00000 -0.00020 -0.00020 1.64529 A23 1.73712 -0.00001 0.00000 -0.00011 -0.00011 1.73701 A24 2.14128 0.00001 0.00000 -0.00026 -0.00026 2.14102 A25 1.44957 0.00000 0.00000 -0.00012 -0.00012 1.44945 A26 1.46692 -0.00001 0.00000 -0.00026 -0.00026 1.46666 A27 2.10481 0.00000 0.00000 0.00009 0.00009 2.10490 A28 2.07646 0.00001 0.00000 0.00011 0.00011 2.07657 A29 2.02402 0.00000 0.00000 0.00008 0.00008 2.02410 A30 2.06867 0.00001 0.00000 0.00015 0.00015 2.06882 A31 2.09665 0.00000 0.00000 -0.00006 -0.00006 2.09659 A32 2.09087 0.00000 0.00000 -0.00004 -0.00004 2.09083 A33 2.06892 -0.00001 0.00000 -0.00014 -0.00014 2.06878 A34 2.09082 0.00000 0.00000 0.00003 0.00003 2.09085 A35 2.09646 0.00000 0.00000 0.00006 0.00006 2.09652 A36 1.69876 0.00001 0.00000 0.00052 0.00052 1.69927 A37 1.64479 0.00000 0.00000 0.00008 0.00008 1.64487 A38 1.73720 0.00000 0.00000 -0.00001 -0.00001 1.73719 A39 2.14064 0.00000 0.00000 0.00054 0.00054 2.14118 A40 1.44945 0.00000 0.00000 -0.00003 -0.00003 1.44942 A41 1.46629 0.00000 0.00000 0.00005 0.00005 1.46634 A42 2.10536 0.00000 0.00000 -0.00012 -0.00012 2.10524 A43 2.07651 0.00000 0.00000 -0.00005 -0.00005 2.07646 A44 2.02400 0.00000 0.00000 -0.00009 -0.00009 2.02391 A45 1.96916 0.00000 0.00000 -0.00002 -0.00002 1.96914 A46 1.88526 0.00000 0.00000 0.00001 0.00001 1.88527 A47 1.92300 0.00000 0.00000 -0.00003 -0.00003 1.92297 A48 1.90575 0.00000 0.00000 0.00004 0.00004 1.90578 A49 1.93718 0.00000 0.00000 -0.00003 -0.00003 1.93716 A50 1.83802 0.00000 0.00000 0.00004 0.00004 1.83806 A51 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A52 1.92309 0.00000 0.00000 0.00006 0.00006 1.92316 A53 1.88502 0.00000 0.00000 0.00001 0.00001 1.88503 A54 1.93714 0.00000 0.00000 0.00004 0.00004 1.93718 A55 1.90577 0.00000 0.00000 -0.00006 -0.00006 1.90571 A56 1.83818 0.00000 0.00000 -0.00007 -0.00007 1.83811 A57 1.77028 0.00000 0.00000 -0.00015 -0.00015 1.77013 D1 -2.37262 0.00001 0.00000 -0.00266 -0.00266 -2.37528 D2 1.78824 0.00002 0.00000 -0.00295 -0.00295 1.78529 D3 -0.29671 -0.00001 0.00000 -0.00314 -0.00314 -0.29985 D4 2.37156 0.00001 0.00000 0.00393 0.00393 2.37549 D5 -1.78910 0.00000 0.00000 0.00392 0.00392 -1.78518 D6 0.29592 0.00002 0.00000 0.00401 0.00401 0.29993 D7 0.00199 -0.00002 0.00000 -0.00338 -0.00338 -0.00139 D8 2.59310 0.00000 0.00000 -0.00056 -0.00056 2.59254 D9 -1.77031 0.00000 0.00000 -0.00107 -0.00107 -1.77138 D10 -2.59248 0.00000 0.00000 -0.00126 -0.00126 -2.59374 D11 -0.00137 0.00002 0.00000 0.00156 0.00156 0.00019 D12 1.91840 0.00002 0.00000 0.00105 0.00105 1.91945 D13 1.77092 -0.00001 0.00000 -0.00163 -0.00163 1.76929 D14 -1.92116 0.00000 0.00000 0.00119 0.00119 -1.91997 D15 -0.00138 0.00001 0.00000 0.00067 0.00067 -0.00071 D16 0.18517 0.00000 0.00000 0.00100 0.00100 0.18616 D17 -2.47346 0.00000 0.00000 0.00277 0.00277 -2.47069 D18 2.15920 0.00000 0.00000 0.00164 0.00164 2.16084 D19 0.99753 -0.00001 0.00000 -0.00064 -0.00064 0.99689 D20 -1.12552 -0.00001 0.00000 -0.00062 -0.00062 -1.12614 D21 3.11152 0.00000 0.00000 -0.00055 -0.00055 3.11097 D22 -1.00118 0.00000 0.00000 -0.00046 -0.00045 -1.00164 D23 -3.12423 0.00000 0.00000 -0.00044 -0.00044 -3.12467 D24 1.11281 0.00000 0.00000 -0.00037 -0.00037 1.11244 D25 -1.28357 0.00002 0.00000 0.00252 0.00252 -1.28105 D26 2.44447 -0.00001 0.00000 -0.00037 -0.00037 2.44410 D27 -0.18304 -0.00002 0.00000 -0.00340 -0.00340 -0.18643 D28 2.47274 -0.00001 0.00000 -0.00100 -0.00100 2.47174 D29 -2.15775 -0.00002 0.00000 -0.00266 -0.00266 -2.16041 D30 -0.99511 0.00000 0.00000 -0.00056 -0.00056 -0.99566 D31 1.12764 0.00000 0.00000 -0.00056 -0.00056 1.12708 D32 -3.10923 -0.00001 0.00000 -0.00054 -0.00054 -3.10977 D33 1.00338 0.00002 0.00000 -0.00061 -0.00061 1.00277 D34 3.12613 0.00001 0.00000 -0.00061 -0.00061 3.12552 D35 -1.11074 0.00001 0.00000 -0.00060 -0.00060 -1.11134 D36 -2.43212 0.00001 0.00000 0.00009 0.00009 -2.43203 D37 -0.30146 0.00000 0.00000 0.00005 0.00005 -0.30142 D38 1.74305 0.00000 0.00000 0.00020 0.00020 1.74325 D39 -0.33509 0.00000 0.00000 -0.00126 -0.00126 -0.33635 D40 0.42785 0.00000 0.00000 -0.00008 -0.00008 0.42777 D41 1.15185 0.00001 0.00000 0.00006 0.00006 1.15190 D42 -1.74176 0.00000 0.00000 -0.00017 -0.00017 -1.74192 D43 1.20130 0.00000 0.00000 0.00019 0.00019 1.20150 D44 -1.69230 0.00000 0.00000 -0.00003 -0.00003 -1.69233 D45 -0.58363 0.00000 0.00000 0.00049 0.00049 -0.58314 D46 2.80596 0.00000 0.00000 0.00026 0.00026 2.80622 D47 2.98822 0.00000 0.00000 -0.00026 -0.00026 2.98796 D48 0.09462 0.00000 0.00000 -0.00049 -0.00049 0.09413 D49 -1.21137 -0.00001 0.00000 -0.00005 -0.00005 -1.21142 D50 0.96447 0.00000 0.00000 0.00006 0.00006 0.96452 D51 2.96372 0.00000 0.00000 0.00001 0.00001 2.96374 D52 -1.61075 -0.00001 0.00000 -0.00021 -0.00021 -1.61096 D53 0.56508 0.00000 0.00000 -0.00010 -0.00010 0.56498 D54 2.56434 0.00000 0.00000 -0.00015 -0.00015 2.56419 D55 0.55441 0.00000 0.00000 -0.00057 -0.00057 0.55384 D56 2.73025 0.00000 0.00000 -0.00046 -0.00046 2.72979 D57 -1.55368 0.00000 0.00000 -0.00051 -0.00051 -1.55419 D58 -3.00512 0.00000 0.00000 0.00016 0.00016 -3.00496 D59 -0.82928 0.00000 0.00000 0.00027 0.00027 -0.82901 D60 1.16997 0.00000 0.00000 0.00023 0.00023 1.17020 D61 -0.00016 0.00000 0.00000 -0.00048 -0.00048 -0.00064 D62 -2.89467 0.00000 0.00000 -0.00027 -0.00027 -2.89494 D63 2.89429 0.00000 0.00000 -0.00026 -0.00026 2.89403 D64 -0.00022 0.00000 0.00000 -0.00005 -0.00005 -0.00027 D65 -1.15171 0.00001 0.00000 0.00016 0.00016 -1.15154 D66 -1.20211 0.00000 0.00000 0.00029 0.00029 -1.20182 D67 0.58261 0.00001 0.00000 0.00056 0.00056 0.58317 D68 -2.98775 0.00000 0.00000 -0.00013 -0.00013 -2.98787 D69 1.74198 0.00001 0.00000 -0.00005 -0.00005 1.74193 D70 1.69158 0.00000 0.00000 0.00007 0.00007 1.69166 D71 -2.80689 0.00000 0.00000 0.00034 0.00034 -2.80655 D72 -0.09405 0.00000 0.00000 -0.00034 -0.00034 -0.09440 D73 1.21395 0.00000 0.00000 0.00000 0.00000 1.21395 D74 -2.96101 0.00000 0.00000 0.00004 0.00004 -2.96097 D75 -0.96187 0.00000 0.00000 0.00008 0.00008 -0.96179 D76 1.61382 0.00000 0.00000 -0.00004 -0.00004 1.61378 D77 -2.56114 0.00000 0.00000 0.00000 0.00000 -2.56114 D78 -0.56199 0.00000 0.00000 0.00004 0.00004 -0.56196 D79 -0.55065 0.00000 0.00000 -0.00063 -0.00063 -0.55129 D80 1.55757 0.00000 0.00000 -0.00059 -0.00059 1.55698 D81 -2.72647 0.00000 0.00000 -0.00056 -0.00056 -2.72703 D82 3.00742 0.00000 0.00000 0.00002 0.00002 3.00744 D83 -1.16754 0.00000 0.00000 0.00006 0.00006 -1.16748 D84 0.83160 0.00000 0.00000 0.00010 0.00010 0.83170 D85 -0.00237 0.00000 0.00000 0.00059 0.00059 -0.00178 D86 -2.17051 0.00000 0.00000 0.00047 0.00047 -2.17004 D87 2.09385 0.00000 0.00000 0.00056 0.00056 2.09441 D88 -2.09887 0.00000 0.00000 0.00056 0.00056 -2.09830 D89 2.01618 0.00000 0.00000 0.00045 0.00045 2.01662 D90 -0.00265 0.00000 0.00000 0.00054 0.00054 -0.00211 D91 2.16568 0.00000 0.00000 0.00051 0.00051 2.16619 D92 -0.00246 0.00000 0.00000 0.00039 0.00039 -0.00207 D93 -2.02129 0.00000 0.00000 0.00048 0.00048 -2.02081 D94 -0.62228 0.00000 0.00000 0.00015 0.00015 -0.62214 D95 1.57182 0.00000 0.00000 0.00023 0.00023 1.57205 D96 -2.65107 0.00000 0.00000 0.00014 0.00014 -2.65093 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007109 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-2.600495D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004440 -0.851141 -0.157142 2 6 0 0.863895 -1.543646 -1.192651 3 6 0 0.863683 -0.159746 -1.193436 4 1 0 -1.308182 -0.850454 0.893646 5 1 0 1.197164 -2.195581 -1.987836 6 1 0 1.197826 0.491476 -1.988828 7 1 0 -1.891279 -0.851554 -0.815962 8 8 0 -0.204560 -1.995246 -0.421538 9 8 0 -0.204555 0.292827 -0.422788 10 6 0 2.680220 0.514901 0.041514 11 6 0 2.353907 -0.145935 1.211853 12 6 0 2.354513 -1.556568 1.211832 13 6 0 2.680665 -2.217058 0.041204 14 6 0 3.692832 -1.629364 -0.919749 15 6 0 3.693543 -0.072263 -0.918536 16 1 0 2.543135 1.593216 -0.010909 17 1 0 1.886025 0.393655 2.030405 18 1 0 1.887324 -2.096607 2.030479 19 1 0 2.544369 -3.295485 -0.011122 20 1 0 4.687563 -1.990960 -0.628278 21 1 0 3.529900 0.321763 -1.929685 22 1 0 3.526728 -2.021647 -1.931200 23 1 0 4.688022 0.287895 -0.624392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245555 0.000000 3 C 2.245399 1.383900 0.000000 4 H 1.093808 3.090480 3.090305 0.000000 5 H 3.163229 1.080929 2.210635 4.048341 0.000000 6 H 3.163490 2.210685 1.080920 4.048396 2.687058 7 H 1.104775 2.865636 2.865467 1.806312 3.566255 8 O 1.420806 1.392894 2.259653 2.063550 2.111457 9 O 1.420932 2.259847 1.392786 2.063512 3.256742 10 C 3.934749 3.009952 2.297837 4.300892 3.696543 11 C 3.694584 3.155213 2.829553 3.742792 3.972041 12 C 3.695169 2.829071 3.155788 3.743684 3.462032 13 C 3.935107 2.297071 3.009700 4.301763 2.513611 14 C 4.821988 2.843362 3.199808 5.376360 2.773044 15 C 4.822594 3.201095 2.844526 5.376508 3.447287 16 H 4.310632 3.749168 2.700333 4.649987 4.480498 17 H 3.832710 3.896918 3.427037 3.611508 4.829589 18 H 3.833950 3.426622 3.897807 3.613384 4.078353 19 H 4.311633 2.699804 3.749057 4.651766 2.632897 20 H 5.824093 3.890893 4.277243 6.290148 3.751420 21 H 5.007779 3.336248 2.807601 5.722965 3.432501 22 H 5.004883 2.804393 3.332084 5.720822 2.336735 23 H 5.824074 4.278014 3.892269 6.289256 4.495856 6 7 8 9 10 6 H 0.000000 7 H 3.566779 0.000000 8 O 3.256819 2.075722 0.000000 9 O 2.111543 2.075869 2.288074 0.000000 10 C 2.514026 4.847790 3.851910 2.930327 0.000000 11 C 3.462250 4.757261 3.554387 3.067620 1.383069 12 C 3.971980 4.757703 3.067440 3.555429 2.401398 13 C 3.695402 4.847887 2.930505 3.852183 2.731959 14 C 3.444699 5.638977 3.946106 4.373948 2.558766 15 C 2.773432 5.639863 4.374937 3.946419 1.514359 16 H 2.633600 5.127284 4.538227 3.067646 1.088257 17 H 4.078899 4.890846 4.011162 3.224725 2.145025 18 H 4.829949 4.891853 3.224692 4.012964 3.377075 19 H 4.479461 5.127917 3.068497 4.538947 3.813170 20 H 4.493534 6.679419 4.896492 5.402845 3.279846 21 H 2.338989 5.657405 4.646421 4.027124 2.155199 22 H 3.426791 5.653996 4.025207 4.642691 3.322989 23 H 3.752945 6.679988 5.402892 4.896731 2.127494 11 12 13 14 15 11 C 0.000000 12 C 1.410633 0.000000 13 C 2.401404 1.383109 0.000000 14 C 2.921816 2.517942 1.514363 0.000000 15 C 2.517660 2.921409 2.558743 1.557102 0.000000 16 H 2.134385 3.384053 3.813111 3.540172 2.218343 17 H 1.086323 2.166313 3.377009 4.007563 3.490051 18 H 2.166326 1.086319 2.145020 3.490274 4.007129 19 H 3.384022 2.134360 1.088264 2.218226 3.540220 20 H 3.498021 3.002969 2.127667 1.097814 2.180303 21 H 3.386881 3.844319 3.324337 2.203047 1.097477 22 H 3.843513 3.386597 2.155084 1.097502 2.203046 23 H 3.001350 3.495573 3.278305 2.180257 1.097827 16 17 18 19 20 16 H 0.000000 17 H 2.457174 0.000000 18 H 4.267569 2.490262 0.000000 19 H 4.888700 4.267434 2.457061 0.000000 20 H 4.222088 4.539118 3.862834 2.583786 0.000000 21 H 2.504396 4.288333 4.922343 4.211488 2.895260 22 H 4.209775 4.921372 4.288142 2.504874 1.745304 23 H 2.584717 3.861388 4.536309 4.220421 2.278858 21 22 23 21 H 0.000000 22 H 2.343413 0.000000 23 H 1.745331 2.896607 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 -2.587973 0.000316 0.207078 2 6 0 -0.754252 -0.692337 -0.888466 3 6 0 -0.754349 0.691564 -0.889196 4 1 0 -2.857498 0.000994 1.267158 5 1 0 -0.446998 -1.344276 -1.694057 6 1 0 -0.446095 1.342781 -1.694978 7 1 0 -3.495700 0.000017 -0.422652 8 8 0 -1.797199 -1.143859 -0.083144 9 8 0 -1.797002 1.144215 -0.084315 10 6 0 1.101328 1.365981 0.286251 11 6 0 0.813052 0.705134 1.466529 12 6 0 0.813513 -0.705499 1.466440 13 6 0 1.101486 -1.365977 0.285833 14 6 0 2.082035 -0.778349 -0.707400 15 6 0 2.082942 0.778751 -0.706158 16 1 0 0.962725 2.444312 0.238336 17 1 0 0.372001 1.244739 2.299834 18 1 0 0.373049 -1.245522 2.299780 19 1 0 0.963456 -2.444389 0.237915 20 1 0 3.085654 -1.140055 -0.448336 21 1 0 1.886653 1.172833 -1.711458 22 1 0 1.883196 -1.170577 -1.712950 23 1 0 3.086469 1.138799 -0.444388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548130 0.9995691 0.9278043 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2961359346 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 2\endo\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000411 -0.000069 0.000117 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.508383812 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000821 0.000030191 0.000020370 2 6 -0.000055501 0.000015900 -0.000005768 3 6 0.000080210 0.000002303 -0.000002943 4 1 0.000000082 -0.000008088 0.000002913 5 1 0.000017847 0.000002425 0.000000154 6 1 -0.000011922 0.000002863 0.000001468 7 1 0.000005413 0.000010151 0.000000717 8 8 0.000008285 -0.000030188 0.000009716 9 8 -0.000047999 -0.000024419 -0.000017082 10 6 0.000005686 -0.000005128 -0.000004647 11 6 0.000002367 0.000005045 0.000005199 12 6 0.000004483 -0.000000881 -0.000004956 13 6 -0.000000328 -0.000002688 0.000000791 14 6 -0.000001724 -0.000001167 -0.000005334 15 6 -0.000001691 0.000004896 0.000008411 16 1 0.000002384 -0.000000515 -0.000000046 17 1 0.000002019 0.000000067 0.000000453 18 1 0.000001005 -0.000000066 -0.000000637 19 1 -0.000002664 0.000000127 -0.000002436 20 1 -0.000000570 0.000001492 0.000002160 21 1 -0.000007825 -0.000003786 -0.000004456 22 1 0.000002724 -0.000001276 -0.000000159 23 1 -0.000001463 0.000002740 -0.000003888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080210 RMS 0.000015499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021011 RMS 0.000004576 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 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02830 0.00041 0.00149 0.00368 0.00457 Eigenvalues --- 0.00738 0.01019 0.01182 0.01209 0.01223 Eigenvalues --- 0.01555 0.01694 0.01898 0.02050 0.02778 Eigenvalues --- 0.03020 0.03209 0.03446 0.03509 0.03762 Eigenvalues --- 0.03948 0.05109 0.05430 0.05920 0.06190 Eigenvalues --- 0.06407 0.06812 0.07401 0.07796 0.08296 Eigenvalues --- 0.08946 0.09528 0.09815 0.10855 0.11417 Eigenvalues --- 0.11522 0.11951 0.13388 0.15856 0.18054 Eigenvalues --- 0.21980 0.23106 0.24258 0.25674 0.26481 Eigenvalues --- 0.27270 0.28739 0.29202 0.29737 0.30129 Eigenvalues --- 0.31342 0.32511 0.32764 0.33382 0.34502 Eigenvalues --- 0.34913 0.34948 0.35782 0.35851 0.37338 Eigenvalues --- 0.42147 0.44817 0.46917 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.49934 -0.47495 -0.21966 0.20277 0.19224 R13 D9 D28 R12 D13 1 -0.18219 -0.17575 -0.17478 -0.16258 0.15043 RFO step: Lambda0=1.676811797D-10 Lambda=-1.58540338D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081316 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06700 0.00000 0.00000 0.00001 0.00001 2.06701 R2 2.08772 0.00000 0.00000 -0.00002 -0.00002 2.08770 R3 2.68493 0.00002 0.00000 0.00017 0.00017 2.68510 R4 2.68517 -0.00002 0.00000 -0.00014 -0.00014 2.68503 R5 2.61519 0.00000 0.00000 -0.00001 -0.00001 2.61518 R6 2.04266 0.00000 0.00000 0.00001 0.00001 2.04267 R7 2.63219 0.00001 0.00000 -0.00008 -0.00008 2.63211 R8 4.34084 0.00000 0.00000 0.00032 0.00032 4.34115 R9 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R10 2.63198 0.00002 0.00000 0.00013 0.00013 2.63211 R11 4.34228 0.00000 0.00000 -0.00037 -0.00037 4.34192 R12 4.75004 0.00000 0.00000 0.00008 0.00008 4.75012 R13 4.75082 0.00000 0.00000 -0.00021 -0.00021 4.75061 R14 4.42005 0.00000 0.00000 -0.00261 -0.00261 4.41744 R15 2.61362 0.00000 0.00000 0.00003 0.00003 2.61366 R16 2.86172 -0.00001 0.00000 -0.00001 -0.00001 2.86171 R17 2.05651 0.00000 0.00000 0.00001 0.00001 2.05651 R18 2.66571 0.00000 0.00000 0.00000 0.00000 2.66571 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.61370 0.00000 0.00000 -0.00002 -0.00002 2.61367 R21 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R22 2.86173 0.00000 0.00000 -0.00001 -0.00001 2.86172 R23 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R24 2.94250 0.00000 0.00000 0.00000 0.00001 2.94250 R25 2.07457 0.00000 0.00000 0.00001 0.00001 2.07458 R26 2.07398 0.00000 0.00000 -0.00002 -0.00002 2.07396 R27 2.07393 0.00000 0.00000 0.00004 0.00004 2.07397 R28 2.07459 0.00000 0.00000 -0.00001 -0.00001 2.07458 A1 1.92834 0.00000 0.00000 0.00001 0.00001 1.92834 A2 1.91305 0.00000 0.00000 -0.00012 -0.00012 1.91293 A3 1.91284 0.00001 0.00000 0.00017 0.00017 1.91301 A4 1.91840 0.00000 0.00000 0.00002 0.00002 1.91842 A5 1.91845 -0.00001 0.00000 -0.00010 -0.00010 1.91835 A6 1.87191 0.00000 0.00000 0.00004 0.00004 1.87195 A7 2.21775 -0.00001 0.00000 -0.00004 -0.00004 2.21771 A8 1.90119 0.00001 0.00000 0.00022 0.00022 1.90141 A9 1.86877 0.00000 0.00000 -0.00016 -0.00016 1.86861 A10 2.03557 0.00000 0.00000 0.00018 0.00018 2.03574 A11 1.78674 0.00000 0.00000 -0.00043 -0.00043 1.78631 A12 2.21785 0.00001 0.00000 0.00000 0.00000 2.21785 A13 1.90154 -0.00001 0.00000 -0.00019 -0.00019 1.90135 A14 1.86834 0.00000 0.00000 0.00016 0.00016 1.86850 A15 2.03586 0.00000 0.00000 -0.00017 -0.00017 2.03569 A16 1.78601 0.00001 0.00000 0.00048 0.00048 1.78649 A17 1.81924 0.00000 0.00000 -0.00066 -0.00066 1.81858 A18 0.91770 0.00000 0.00000 0.00023 0.00023 0.91793 A19 1.84813 -0.00001 0.00000 -0.00008 -0.00008 1.84805 A20 1.84792 0.00001 0.00000 0.00018 0.00018 1.84810 A21 1.69913 0.00000 0.00000 0.00001 0.00001 1.69914 A22 1.64529 0.00000 0.00000 -0.00035 -0.00035 1.64495 A23 1.73701 0.00000 0.00000 0.00017 0.00017 1.73717 A24 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A25 1.44945 0.00000 0.00000 -0.00010 -0.00010 1.44935 A26 1.46666 0.00000 0.00000 -0.00011 -0.00011 1.46655 A27 2.10490 0.00000 0.00000 0.00022 0.00022 2.10512 A28 2.07657 0.00000 0.00000 -0.00005 -0.00005 2.07651 A29 2.02410 0.00000 0.00000 -0.00010 -0.00010 2.02400 A30 2.06882 0.00000 0.00000 -0.00001 -0.00001 2.06881 A31 2.09659 0.00000 0.00000 -0.00004 -0.00004 2.09655 A32 2.09083 0.00000 0.00000 0.00002 0.00002 2.09085 A33 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 A34 2.09085 0.00000 0.00000 -0.00001 -0.00001 2.09084 A35 2.09652 0.00000 0.00000 0.00004 0.00004 2.09656 A36 1.69927 0.00000 0.00000 0.00003 0.00003 1.69930 A37 1.64487 0.00000 0.00000 0.00033 0.00033 1.64520 A38 1.73719 0.00000 0.00000 -0.00016 -0.00016 1.73703 A39 2.14118 0.00000 0.00000 0.00006 0.00006 2.14124 A40 1.44942 0.00000 0.00000 0.00005 0.00005 1.44948 A41 1.46634 0.00000 0.00000 0.00012 0.00012 1.46647 A42 2.10524 0.00000 0.00000 -0.00022 -0.00022 2.10502 A43 2.07646 0.00000 0.00000 0.00004 0.00004 2.07650 A44 2.02391 0.00000 0.00000 0.00010 0.00010 2.02401 A45 1.96914 0.00000 0.00000 0.00002 0.00001 1.96915 A46 1.88527 0.00000 0.00000 -0.00014 -0.00014 1.88513 A47 1.92297 0.00000 0.00000 0.00011 0.00011 1.92308 A48 1.90578 0.00000 0.00000 -0.00003 -0.00003 1.90576 A49 1.93716 0.00000 0.00000 -0.00002 -0.00002 1.93714 A50 1.83806 0.00000 0.00000 0.00006 0.00006 1.83811 A51 1.96917 0.00000 0.00000 -0.00002 -0.00002 1.96915 A52 1.92316 0.00000 0.00000 -0.00012 -0.00012 1.92304 A53 1.88503 0.00000 0.00000 0.00015 0.00015 1.88518 A54 1.93718 0.00000 0.00000 -0.00004 -0.00004 1.93715 A55 1.90571 0.00000 0.00000 0.00005 0.00005 1.90576 A56 1.83811 0.00000 0.00000 -0.00002 -0.00002 1.83809 A57 1.77013 0.00000 0.00000 0.00113 0.00113 1.77126 D1 -2.37528 0.00000 0.00000 0.00027 0.00027 -2.37501 D2 1.78529 -0.00001 0.00000 0.00033 0.00033 1.78562 D3 -0.29985 0.00000 0.00000 0.00042 0.00042 -0.29943 D4 2.37549 -0.00001 0.00000 -0.00054 -0.00054 2.37495 D5 -1.78518 -0.00001 0.00000 -0.00049 -0.00049 -1.78567 D6 0.29993 -0.00001 0.00000 -0.00051 -0.00051 0.29942 D7 -0.00139 0.00001 0.00000 0.00132 0.00132 -0.00006 D8 2.59254 0.00000 0.00000 0.00055 0.00055 2.59309 D9 -1.77138 0.00001 0.00000 0.00110 0.00110 -1.77028 D10 -2.59374 0.00000 0.00000 0.00055 0.00055 -2.59319 D11 0.00019 -0.00001 0.00000 -0.00022 -0.00022 -0.00003 D12 1.91945 0.00000 0.00000 0.00033 0.00033 1.91978 D13 1.76929 0.00000 0.00000 0.00103 0.00103 1.77031 D14 -1.91997 -0.00001 0.00000 0.00026 0.00026 -1.91972 D15 -0.00071 0.00000 0.00000 0.00080 0.00080 0.00009 D16 0.18616 0.00000 0.00000 -0.00013 -0.00013 0.18603 D17 -2.47069 0.00000 0.00000 -0.00074 -0.00074 -2.47143 D18 2.16084 0.00000 0.00000 -0.00043 -0.00043 2.16041 D19 0.99689 0.00000 0.00000 -0.00069 -0.00069 0.99620 D20 -1.12614 0.00000 0.00000 -0.00053 -0.00053 -1.12667 D21 3.11097 0.00000 0.00000 -0.00068 -0.00068 3.11029 D22 -1.00164 -0.00001 0.00000 -0.00068 -0.00068 -1.00232 D23 -3.12467 0.00000 0.00000 -0.00053 -0.00053 -3.12520 D24 1.11244 0.00000 0.00000 -0.00067 -0.00067 1.11177 D25 -1.28105 0.00000 0.00000 0.00070 0.00070 -1.28035 D26 2.44410 0.00001 0.00000 0.00152 0.00152 2.44562 D27 -0.18643 0.00001 0.00000 0.00044 0.00044 -0.18599 D28 2.47174 0.00000 0.00000 -0.00017 -0.00017 2.47157 D29 -2.16041 0.00001 0.00000 0.00011 0.00011 -2.16030 D30 -0.99566 0.00000 0.00000 -0.00068 -0.00068 -0.99635 D31 1.12708 0.00000 0.00000 -0.00052 -0.00052 1.12656 D32 -3.10977 0.00000 0.00000 -0.00067 -0.00067 -3.11044 D33 1.00277 -0.00001 0.00000 -0.00062 -0.00062 1.00215 D34 3.12552 0.00000 0.00000 -0.00046 -0.00046 3.12506 D35 -1.11134 -0.00001 0.00000 -0.00061 -0.00061 -1.11194 D36 -2.43203 0.00000 0.00000 0.00049 0.00049 -2.43154 D37 -0.30142 0.00000 0.00000 0.00069 0.00070 -0.30072 D38 1.74325 0.00000 0.00000 0.00063 0.00063 1.74388 D39 -0.33635 0.00000 0.00000 -0.00195 -0.00195 -0.33830 D40 0.42777 0.00000 0.00000 -0.00093 -0.00093 0.42684 D41 1.15190 0.00000 0.00000 -0.00028 -0.00028 1.15162 D42 -1.74192 0.00000 0.00000 -0.00013 -0.00013 -1.74206 D43 1.20150 0.00000 0.00000 0.00010 0.00010 1.20159 D44 -1.69233 0.00000 0.00000 0.00025 0.00025 -1.69208 D45 -0.58314 0.00000 0.00000 0.00007 0.00007 -0.58307 D46 2.80622 0.00000 0.00000 0.00022 0.00022 2.80644 D47 2.98796 0.00000 0.00000 -0.00009 -0.00009 2.98786 D48 0.09413 0.00000 0.00000 0.00006 0.00006 0.09418 D49 -1.21142 0.00000 0.00000 -0.00142 -0.00142 -1.21284 D50 0.96452 0.00000 0.00000 -0.00157 -0.00157 0.96295 D51 2.96374 0.00000 0.00000 -0.00158 -0.00158 2.96216 D52 -1.61096 0.00000 0.00000 -0.00157 -0.00157 -1.61253 D53 0.56498 0.00000 0.00000 -0.00172 -0.00172 0.56326 D54 2.56419 0.00000 0.00000 -0.00172 -0.00172 2.56247 D55 0.55384 0.00000 0.00000 -0.00158 -0.00158 0.55226 D56 2.72979 0.00000 0.00000 -0.00173 -0.00173 2.72806 D57 -1.55419 0.00000 0.00000 -0.00173 -0.00173 -1.55592 D58 -3.00496 0.00000 0.00000 -0.00141 -0.00141 -3.00637 D59 -0.82901 0.00000 0.00000 -0.00156 -0.00156 -0.83058 D60 1.17020 0.00000 0.00000 -0.00157 -0.00157 1.16863 D61 -0.00064 0.00000 0.00000 0.00065 0.00065 0.00001 D62 -2.89494 0.00000 0.00000 0.00049 0.00049 -2.89445 D63 2.89403 0.00000 0.00000 0.00049 0.00049 2.89452 D64 -0.00027 0.00000 0.00000 0.00033 0.00033 0.00006 D65 -1.15154 0.00000 0.00000 -0.00026 -0.00026 -1.15180 D66 -1.20182 0.00000 0.00000 0.00015 0.00015 -1.20167 D67 0.58317 0.00000 0.00000 0.00010 0.00010 0.58326 D68 -2.98787 0.00000 0.00000 -0.00009 -0.00009 -2.98797 D69 1.74193 0.00000 0.00000 -0.00011 -0.00011 1.74182 D70 1.69166 0.00000 0.00000 0.00030 0.00030 1.69196 D71 -2.80655 0.00000 0.00000 0.00025 0.00025 -2.80630 D72 -0.09440 0.00000 0.00000 0.00006 0.00006 -0.09434 D73 1.21395 0.00000 0.00000 -0.00142 -0.00142 1.21253 D74 -2.96097 0.00000 0.00000 -0.00153 -0.00153 -2.96250 D75 -0.96179 0.00000 0.00000 -0.00149 -0.00149 -0.96328 D76 1.61378 0.00000 0.00000 -0.00156 -0.00156 1.61223 D77 -2.56114 0.00000 0.00000 -0.00168 -0.00168 -2.56281 D78 -0.56196 0.00000 0.00000 -0.00163 -0.00163 -0.56359 D79 -0.55129 0.00000 0.00000 -0.00161 -0.00161 -0.55290 D80 1.55698 0.00000 0.00000 -0.00173 -0.00173 1.55525 D81 -2.72703 0.00000 0.00000 -0.00168 -0.00168 -2.72871 D82 3.00744 0.00000 0.00000 -0.00141 -0.00141 3.00603 D83 -1.16748 0.00000 0.00000 -0.00153 -0.00153 -1.16901 D84 0.83170 0.00000 0.00000 -0.00149 -0.00149 0.83022 D85 -0.00178 0.00000 0.00000 0.00218 0.00218 0.00040 D86 -2.17004 0.00000 0.00000 0.00237 0.00237 -2.16767 D87 2.09441 0.00000 0.00000 0.00238 0.00238 2.09679 D88 -2.09830 0.00000 0.00000 0.00236 0.00236 -2.09594 D89 2.01662 0.00000 0.00000 0.00256 0.00256 2.01918 D90 -0.00211 0.00000 0.00000 0.00257 0.00257 0.00046 D91 2.16619 0.00000 0.00000 0.00232 0.00232 2.16851 D92 -0.00207 0.00000 0.00000 0.00251 0.00252 0.00044 D93 -2.02081 0.00000 0.00000 0.00253 0.00253 -2.01828 D94 -0.62214 0.00000 0.00000 0.00139 0.00140 -0.62074 D95 1.57205 0.00000 0.00000 0.00126 0.00126 1.57331 D96 -2.65093 0.00000 0.00000 0.00129 0.00129 -2.64964 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004259 0.001800 NO RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-7.918589D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004361 -0.851449 -0.157041 2 6 0 0.863894 -1.543076 -1.193221 3 6 0 0.863756 -0.159182 -1.193080 4 1 0 -1.307764 -0.851630 0.893853 5 1 0 1.197739 -2.194468 -1.988614 6 1 0 1.197481 0.492555 -1.988225 7 1 0 -1.891402 -0.851445 -0.815572 8 8 0 -0.204460 -1.995409 -0.422473 9 8 0 -0.204735 0.292706 -0.422258 10 6 0 2.680510 0.514840 0.041531 11 6 0 2.354187 -0.145950 1.211915 12 6 0 2.354062 -1.556584 1.211737 13 6 0 2.680285 -2.217110 0.041164 14 6 0 3.693228 -1.629638 -0.919097 15 6 0 3.693138 -0.072533 -0.919116 16 1 0 2.543868 1.593222 -0.010720 17 1 0 1.886699 0.393807 2.030580 18 1 0 1.886429 -2.096462 2.030238 19 1 0 2.543546 -3.295468 -0.011341 20 1 0 4.687772 -1.990465 -0.626024 21 1 0 3.528036 0.320580 -1.930404 22 1 0 3.528618 -2.022783 -1.930445 23 1 0 4.687773 0.288421 -0.626509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245527 0.000000 3 C 2.245545 1.383894 0.000000 4 H 1.093815 3.090319 3.090352 0.000000 5 H 3.163479 1.080932 2.210613 4.048379 0.000000 6 H 3.163494 2.210679 1.080921 4.048390 2.687023 7 H 1.104764 2.865768 2.865769 1.806313 3.566865 8 O 1.420894 1.392852 2.259790 2.063546 2.111536 9 O 1.420856 2.259744 1.392854 2.063571 3.256753 10 C 3.935028 3.009937 2.297643 4.301165 3.696004 11 C 3.694810 3.155569 2.829411 3.742865 3.972051 12 C 3.694560 2.829241 3.155454 3.742590 3.462113 13 C 3.934581 2.297238 3.009685 4.300714 2.513654 14 C 4.822204 2.843900 3.200503 5.376058 2.773151 15 C 4.822236 3.200351 2.843935 5.376139 3.445787 16 H 4.311352 3.749265 2.700310 4.650874 4.480037 17 H 3.833351 3.897504 3.426981 3.612182 4.829882 18 H 3.832873 3.426734 3.897267 3.611626 4.078611 19 H 4.310696 2.699806 3.748932 4.650194 2.633061 20 H 5.823889 3.891518 4.277645 6.289151 3.752146 21 H 5.006106 3.333812 2.805745 5.721492 3.429160 22 H 5.006484 2.806131 3.334397 5.721787 2.337917 23 H 5.824096 4.277569 3.891588 6.289490 4.494487 6 7 8 9 10 6 H 0.000000 7 H 3.566882 0.000000 8 O 3.256836 2.075801 0.000000 9 O 2.111493 2.075721 2.288114 0.000000 10 C 2.513917 4.848065 3.852233 2.930714 0.000000 11 C 3.462161 4.757463 3.555053 3.067740 1.383087 12 C 3.971952 4.757222 3.067449 3.554892 2.401405 13 C 3.695864 4.847613 2.930165 3.851918 2.731950 14 C 3.446083 5.639538 3.946187 4.374514 2.558748 15 C 2.773197 5.639548 4.374400 3.946351 1.514353 16 H 2.633392 5.127943 4.538846 3.068473 1.088260 17 H 4.078673 4.891348 4.012328 3.225017 2.145018 18 H 4.829669 4.890880 3.224566 4.011961 3.377043 19 H 4.479853 5.127260 3.067690 4.538380 3.813135 20 H 4.494787 6.679732 4.896467 5.402871 3.278915 21 H 2.337606 5.655687 4.644264 4.026023 2.155126 22 H 3.429936 5.656110 4.026239 4.644786 3.323779 23 H 3.752076 6.679864 5.402912 4.896772 2.127592 11 12 13 14 15 11 C 0.000000 12 C 1.410634 0.000000 13 C 2.401395 1.383096 0.000000 14 C 2.921570 2.517768 1.514357 0.000000 15 C 2.517831 2.921655 2.558753 1.557104 0.000000 16 H 2.134370 3.384037 3.813126 3.540198 2.218276 17 H 1.086322 2.166323 3.377046 4.007302 3.490187 18 H 2.166321 1.086321 2.145035 3.490132 4.007390 19 H 3.384032 2.134371 1.088261 2.218283 3.540187 20 H 3.496552 3.001970 2.127560 1.097819 2.180290 21 H 3.386701 3.843828 3.323497 2.203039 1.097498 22 H 3.843984 3.386773 2.155151 1.097490 2.203026 23 H 3.002350 3.497056 3.279250 2.180293 1.097819 16 17 18 19 20 16 H 0.000000 17 H 2.457107 0.000000 18 H 4.267494 2.490269 0.000000 19 H 4.888691 4.267510 2.457124 0.000000 20 H 4.221107 4.537434 3.861928 2.584293 0.000000 21 H 2.504674 4.288210 4.921753 4.210443 2.896088 22 H 4.210768 4.921943 4.288265 2.504607 1.745335 23 H 2.584189 3.862285 4.538006 4.221422 2.278887 21 22 23 21 H 0.000000 22 H 2.343363 0.000000 23 H 1.745328 2.895782 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 -2.587872 0.000055 0.207255 2 6 0 -0.754267 -0.691928 -0.888849 3 6 0 -0.754265 0.691965 -0.888928 4 1 0 -2.857039 0.000072 1.267434 5 1 0 -0.446453 -1.343482 -1.694543 6 1 0 -0.446435 1.343542 -1.694582 7 1 0 -3.495800 0.000045 -0.422167 8 8 0 -1.797111 -1.144029 -0.083791 9 8 0 -1.797156 1.144085 -0.083937 10 6 0 1.101633 1.365997 0.286015 11 6 0 0.813369 0.705426 1.466472 12 6 0 0.813100 -0.705208 1.466526 13 6 0 1.101130 -1.365953 0.286098 14 6 0 2.082460 -0.778738 -0.706599 15 6 0 2.082521 0.778367 -0.706868 16 1 0 0.963474 2.444385 0.238047 17 1 0 0.372725 1.245361 2.299778 18 1 0 0.372201 -1.244908 2.299848 19 1 0 0.962655 -2.444306 0.238229 20 1 0 3.085949 -1.139621 -0.445872 21 1 0 1.884752 1.171336 -1.712335 22 1 0 1.885104 -1.172027 -1.712014 23 1 0 3.086157 1.139265 -0.446725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547759 0.9995795 0.9278182 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2958367870 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 2\endo\endo ts 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 0.000004 0.000007 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.508383881 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000873 -0.000013641 0.000005854 2 6 0.000022575 -0.000001721 -0.000002461 3 6 -0.000015550 -0.000003945 0.000009071 4 1 0.000002247 0.000003779 0.000000344 5 1 -0.000004351 -0.000001653 0.000005071 6 1 0.000001383 -0.000000453 0.000000307 7 1 -0.000002161 -0.000004948 0.000002853 8 8 -0.000017353 0.000013464 -0.000011771 9 8 0.000007580 0.000011901 0.000000648 10 6 -0.000002429 -0.000000651 -0.000001129 11 6 0.000003843 0.000000239 -0.000003255 12 6 0.000003652 -0.000002072 0.000001529 13 6 0.000003856 -0.000001184 0.000002967 14 6 -0.000000968 0.000000203 -0.000000853 15 6 -0.000004018 0.000001237 -0.000003633 16 1 -0.000000671 0.000000085 -0.000001740 17 1 0.000001184 0.000000209 -0.000000215 18 1 0.000001924 -0.000000206 0.000000190 19 1 0.000000163 0.000000282 -0.000001384 20 1 0.000000044 -0.000000390 -0.000002108 21 1 0.000001088 -0.000000250 0.000001900 22 1 -0.000001328 -0.000000420 -0.000000955 23 1 0.000000165 0.000000137 -0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022575 RMS 0.000005571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009069 RMS 0.000002065 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 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02831 0.00042 0.00199 0.00369 0.00458 Eigenvalues --- 0.00719 0.01017 0.01174 0.01205 0.01222 Eigenvalues --- 0.01554 0.01696 0.01898 0.02050 0.02778 Eigenvalues --- 0.03025 0.03207 0.03447 0.03509 0.03759 Eigenvalues --- 0.03944 0.05108 0.05427 0.05923 0.06189 Eigenvalues --- 0.06411 0.06801 0.07383 0.07795 0.08296 Eigenvalues --- 0.08945 0.09528 0.09805 0.10859 0.11417 Eigenvalues --- 0.11522 0.11951 0.13390 0.15856 0.18054 Eigenvalues --- 0.21985 0.23103 0.24256 0.25671 0.26480 Eigenvalues --- 0.27270 0.28735 0.29204 0.29737 0.30129 Eigenvalues --- 0.31342 0.32507 0.32764 0.33381 0.34501 Eigenvalues --- 0.34913 0.34948 0.35782 0.35851 0.37341 Eigenvalues --- 0.42146 0.44817 0.46917 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.49884 0.47521 0.21950 -0.20360 -0.19241 R13 D9 D28 R12 D13 1 0.18025 0.17602 0.17588 0.16212 -0.15161 RFO step: Lambda0=1.356370224D-11 Lambda=-2.01838230D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018114 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 0.00000 0.00000 0.00001 0.00001 2.06702 R2 2.08770 0.00000 0.00000 -0.00001 -0.00001 2.08770 R3 2.68510 -0.00001 0.00000 -0.00005 -0.00005 2.68505 R4 2.68503 0.00001 0.00000 0.00008 0.00008 2.68511 R5 2.61518 0.00000 0.00000 -0.00001 -0.00001 2.61517 R6 2.04267 0.00000 0.00000 -0.00001 -0.00001 2.04265 R7 2.63211 0.00000 0.00000 -0.00001 -0.00001 2.63210 R8 4.34115 0.00001 0.00000 0.00013 0.00013 4.34128 R9 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R10 2.63211 0.00000 0.00000 -0.00005 -0.00005 2.63206 R11 4.34192 0.00000 0.00000 -0.00008 -0.00008 4.34184 R12 4.75012 0.00000 0.00000 0.00005 0.00005 4.75016 R13 4.75061 0.00000 0.00000 -0.00011 -0.00011 4.75051 R14 4.41744 0.00000 0.00000 0.00006 0.00006 4.41749 R15 2.61366 0.00000 0.00000 0.00000 0.00000 2.61366 R16 2.86171 0.00000 0.00000 0.00000 0.00000 2.86171 R17 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R18 2.66571 0.00000 0.00000 0.00000 0.00000 2.66571 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R21 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R22 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R23 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R24 2.94250 0.00000 0.00000 0.00000 0.00000 2.94250 R25 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R26 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R27 2.07397 0.00000 0.00000 -0.00001 -0.00001 2.07396 R28 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 A1 1.92834 0.00000 0.00000 -0.00004 -0.00004 1.92830 A2 1.91293 0.00000 0.00000 0.00005 0.00005 1.91298 A3 1.91301 0.00000 0.00000 -0.00006 -0.00006 1.91295 A4 1.91842 0.00000 0.00000 -0.00002 -0.00002 1.91840 A5 1.91835 0.00000 0.00000 0.00004 0.00004 1.91839 A6 1.87195 0.00000 0.00000 0.00004 0.00004 1.87199 A7 2.21771 0.00001 0.00000 0.00005 0.00005 2.21776 A8 1.90141 -0.00001 0.00000 -0.00003 -0.00003 1.90138 A9 1.86861 0.00000 0.00000 0.00001 0.00001 1.86863 A10 2.03574 0.00000 0.00000 -0.00009 -0.00009 2.03565 A11 1.78631 0.00001 0.00000 0.00016 0.00016 1.78648 A12 2.21785 0.00000 0.00000 -0.00005 -0.00005 2.21780 A13 1.90135 0.00000 0.00000 0.00007 0.00007 1.90142 A14 1.86850 0.00000 0.00000 -0.00001 -0.00001 1.86849 A15 2.03569 0.00000 0.00000 -0.00002 -0.00002 2.03567 A16 1.78649 0.00000 0.00000 0.00004 0.00004 1.78653 A17 1.81858 0.00000 0.00000 0.00009 0.00009 1.81867 A18 0.91793 0.00000 0.00000 0.00001 0.00001 0.91794 A19 1.84805 0.00001 0.00000 0.00014 0.00014 1.84819 A20 1.84810 0.00000 0.00000 0.00006 0.00006 1.84816 A21 1.69914 0.00000 0.00000 0.00007 0.00007 1.69921 A22 1.64495 0.00000 0.00000 0.00004 0.00004 1.64498 A23 1.73717 0.00000 0.00000 -0.00004 -0.00004 1.73713 A24 2.14102 0.00000 0.00000 0.00009 0.00009 2.14110 A25 1.44935 0.00000 0.00000 0.00000 0.00000 1.44934 A26 1.46655 0.00000 0.00000 -0.00002 -0.00002 1.46654 A27 2.10512 0.00000 0.00000 -0.00004 -0.00004 2.10509 A28 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A29 2.02400 0.00000 0.00000 0.00000 0.00000 2.02401 A30 2.06881 0.00000 0.00000 0.00000 0.00000 2.06880 A31 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A32 2.09085 0.00000 0.00000 0.00000 0.00000 2.09084 A33 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 A34 2.09084 0.00000 0.00000 0.00001 0.00001 2.09085 A35 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A36 1.69930 0.00000 0.00000 0.00002 0.00002 1.69932 A37 1.64520 0.00000 0.00000 -0.00009 -0.00009 1.64511 A38 1.73703 0.00000 0.00000 0.00002 0.00002 1.73705 A39 2.14124 0.00000 0.00000 0.00001 0.00001 2.14125 A40 1.44948 0.00000 0.00000 -0.00006 -0.00006 1.44941 A41 1.46647 0.00000 0.00000 0.00000 0.00000 1.46647 A42 2.10502 0.00000 0.00000 0.00002 0.00002 2.10503 A43 2.07650 0.00000 0.00000 0.00001 0.00001 2.07651 A44 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A45 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A46 1.88513 0.00000 0.00000 0.00001 0.00001 1.88514 A47 1.92308 0.00000 0.00000 -0.00001 -0.00001 1.92307 A48 1.90576 0.00000 0.00000 0.00000 0.00000 1.90576 A49 1.93714 0.00000 0.00000 0.00001 0.00001 1.93714 A50 1.83811 0.00000 0.00000 -0.00001 -0.00001 1.83810 A51 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A52 1.92304 0.00000 0.00000 0.00002 0.00002 1.92306 A53 1.88518 0.00000 0.00000 -0.00001 -0.00001 1.88516 A54 1.93715 0.00000 0.00000 0.00001 0.00001 1.93715 A55 1.90576 0.00000 0.00000 -0.00001 -0.00001 1.90576 A56 1.83809 0.00000 0.00000 0.00000 0.00000 1.83809 A57 1.77126 0.00000 0.00000 -0.00009 -0.00009 1.77117 D1 -2.37501 0.00000 0.00000 0.00080 0.00080 -2.37422 D2 1.78562 0.00000 0.00000 0.00083 0.00083 1.78644 D3 -0.29943 0.00000 0.00000 0.00077 0.00077 -0.29865 D4 2.37495 0.00000 0.00000 -0.00068 -0.00068 2.37427 D5 -1.78567 0.00000 0.00000 -0.00075 -0.00075 -1.78642 D6 0.29942 0.00000 0.00000 -0.00073 -0.00073 0.29869 D7 -0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00013 D8 2.59309 0.00000 0.00000 -0.00007 -0.00007 2.59302 D9 -1.77028 0.00000 0.00000 -0.00001 -0.00001 -1.77029 D10 -2.59319 0.00000 0.00000 0.00010 0.00010 -2.59309 D11 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D12 1.91978 0.00001 0.00000 0.00016 0.00016 1.91994 D13 1.77031 0.00000 0.00000 -0.00009 -0.00009 1.77023 D14 -1.91972 0.00000 0.00000 -0.00009 -0.00009 -1.91981 D15 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D16 0.18603 0.00000 0.00000 -0.00053 -0.00053 0.18550 D17 -2.47143 0.00000 0.00000 -0.00043 -0.00043 -2.47185 D18 2.16041 0.00000 0.00000 -0.00045 -0.00045 2.15996 D19 0.99620 0.00000 0.00000 0.00000 0.00000 0.99620 D20 -1.12667 0.00000 0.00000 0.00000 0.00000 -1.12668 D21 3.11029 0.00000 0.00000 0.00002 0.00002 3.11031 D22 -1.00232 0.00000 0.00000 -0.00005 -0.00005 -1.00237 D23 -3.12520 0.00000 0.00000 -0.00005 -0.00005 -3.12525 D24 1.11177 0.00000 0.00000 -0.00003 -0.00003 1.11174 D25 -1.28035 0.00000 0.00000 -0.00002 -0.00002 -1.28036 D26 2.44562 0.00000 0.00000 -0.00004 -0.00004 2.44559 D27 -0.18599 0.00000 0.00000 0.00039 0.00039 -0.18559 D28 2.47157 0.00000 0.00000 0.00038 0.00038 2.47194 D29 -2.16030 0.00000 0.00000 0.00037 0.00037 -2.15994 D30 -0.99635 0.00000 0.00000 0.00003 0.00003 -0.99631 D31 1.12656 0.00000 0.00000 0.00002 0.00002 1.12658 D32 -3.11044 0.00000 0.00000 0.00002 0.00002 -3.11042 D33 1.00215 0.00000 0.00000 0.00012 0.00012 1.00227 D34 3.12506 0.00000 0.00000 0.00011 0.00011 3.12517 D35 -1.11194 0.00000 0.00000 0.00011 0.00011 -1.11183 D36 -2.43154 0.00000 0.00000 -0.00002 -0.00002 -2.43155 D37 -0.30072 0.00000 0.00000 -0.00004 -0.00004 -0.30076 D38 1.74388 0.00000 0.00000 -0.00003 -0.00003 1.74385 D39 -0.33830 0.00000 0.00000 0.00014 0.00014 -0.33816 D40 0.42684 0.00000 0.00000 0.00005 0.00005 0.42689 D41 1.15162 0.00000 0.00000 0.00001 0.00001 1.15163 D42 -1.74206 0.00000 0.00000 0.00002 0.00002 -1.74203 D43 1.20159 0.00000 0.00000 -0.00003 -0.00003 1.20156 D44 -1.69208 0.00000 0.00000 -0.00002 -0.00002 -1.69211 D45 -0.58307 0.00000 0.00000 -0.00007 -0.00007 -0.58314 D46 2.80644 0.00000 0.00000 -0.00005 -0.00005 2.80638 D47 2.98786 0.00000 0.00000 0.00001 0.00001 2.98787 D48 0.09418 0.00000 0.00000 0.00002 0.00002 0.09420 D49 -1.21284 0.00000 0.00000 0.00007 0.00007 -1.21277 D50 0.96295 0.00000 0.00000 0.00009 0.00009 0.96304 D51 2.96216 0.00000 0.00000 0.00009 0.00009 2.96225 D52 -1.61253 0.00000 0.00000 0.00008 0.00008 -1.61245 D53 0.56326 0.00000 0.00000 0.00010 0.00010 0.56336 D54 2.56247 0.00000 0.00000 0.00010 0.00010 2.56257 D55 0.55226 0.00000 0.00000 0.00017 0.00017 0.55244 D56 2.72806 0.00000 0.00000 0.00019 0.00019 2.72825 D57 -1.55592 0.00000 0.00000 0.00019 0.00019 -1.55573 D58 -3.00637 0.00000 0.00000 0.00010 0.00010 -3.00627 D59 -0.83058 0.00000 0.00000 0.00012 0.00012 -0.83046 D60 1.16863 0.00000 0.00000 0.00012 0.00012 1.16875 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -2.89445 0.00000 0.00000 -0.00003 -0.00003 -2.89448 D63 2.89452 0.00000 0.00000 -0.00002 -0.00002 2.89450 D64 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D65 -1.15180 0.00000 0.00000 0.00007 0.00007 -1.15173 D66 -1.20167 0.00000 0.00000 0.00005 0.00005 -1.20162 D67 0.58326 0.00000 0.00000 -0.00002 -0.00002 0.58324 D68 -2.98797 0.00000 0.00000 0.00004 0.00004 -2.98793 D69 1.74182 0.00000 0.00000 0.00009 0.00009 1.74191 D70 1.69196 0.00000 0.00000 0.00007 0.00007 1.69203 D71 -2.80630 0.00000 0.00000 0.00000 0.00000 -2.80630 D72 -0.09434 0.00000 0.00000 0.00005 0.00005 -0.09429 D73 1.21253 0.00000 0.00000 0.00010 0.00010 1.21264 D74 -2.96250 0.00000 0.00000 0.00011 0.00011 -2.96240 D75 -0.96328 0.00000 0.00000 0.00010 0.00010 -0.96318 D76 1.61223 0.00000 0.00000 0.00010 0.00010 1.61233 D77 -2.56281 0.00000 0.00000 0.00011 0.00011 -2.56270 D78 -0.56359 0.00000 0.00000 0.00010 0.00010 -0.56349 D79 -0.55290 0.00000 0.00000 0.00013 0.00013 -0.55276 D80 1.55525 0.00000 0.00000 0.00014 0.00014 1.55539 D81 -2.72871 0.00000 0.00000 0.00013 0.00013 -2.72858 D82 3.00603 0.00000 0.00000 0.00007 0.00007 3.00610 D83 -1.16901 0.00000 0.00000 0.00008 0.00008 -1.16893 D84 0.83022 0.00000 0.00000 0.00007 0.00007 0.83029 D85 0.00040 0.00000 0.00000 -0.00019 -0.00019 0.00020 D86 -2.16767 0.00000 0.00000 -0.00022 -0.00022 -2.16789 D87 2.09679 0.00000 0.00000 -0.00022 -0.00022 2.09658 D88 -2.09594 0.00000 0.00000 -0.00021 -0.00021 -2.09615 D89 2.01918 0.00000 0.00000 -0.00023 -0.00023 2.01895 D90 0.00046 0.00000 0.00000 -0.00023 -0.00023 0.00023 D91 2.16851 0.00000 0.00000 -0.00020 -0.00020 2.16831 D92 0.00044 0.00000 0.00000 -0.00022 -0.00022 0.00022 D93 -2.01828 0.00000 0.00000 -0.00022 -0.00022 -2.01850 D94 -0.62074 0.00000 0.00000 -0.00007 -0.00007 -0.62081 D95 1.57331 0.00000 0.00000 -0.00006 -0.00006 1.57325 D96 -2.64964 0.00000 0.00000 -0.00006 -0.00006 -2.64970 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001231 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-1.008507D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1048 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4209 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4209 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3839 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0809 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,13) 2.2972 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0809 -DE/DX = 0.0 ! ! R10 R(3,9) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,10) 2.2976 -DE/DX = 0.0 ! ! R12 R(5,13) 2.5137 -DE/DX = 0.0 ! ! R13 R(6,10) 2.5139 -DE/DX = 0.0 ! ! R14 R(6,21) 2.3376 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3831 -DE/DX = 0.0 ! ! R16 R(10,15) 1.5144 -DE/DX = 0.0 ! ! R17 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4106 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0863 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3831 -DE/DX = 0.0 ! ! R21 R(12,18) 1.0863 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5144 -DE/DX = 0.0 ! ! R23 R(13,19) 1.0883 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5571 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0978 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0975 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0975 -DE/DX = 0.0 ! ! R28 R(15,23) 1.0978 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.4859 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.6027 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.6073 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.9172 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.9134 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2549 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.0655 -DE/DX = 0.0 ! ! A8 A(3,2,8) 108.9426 -DE/DX = 0.0 ! ! A9 A(3,2,13) 107.0637 -DE/DX = 0.0 ! ! A10 A(5,2,8) 116.6395 -DE/DX = 0.0 ! ! A11 A(8,2,13) 102.3481 -DE/DX = 0.0 ! ! A12 A(2,3,6) 127.0736 -DE/DX = 0.0 ! ! A13 A(2,3,9) 108.9393 -DE/DX = 0.0 ! ! A14 A(2,3,10) 107.0574 -DE/DX = 0.0 ! ! A15 A(6,3,9) 116.6365 -DE/DX = 0.0 ! ! A16 A(9,3,10) 102.3583 -DE/DX = 0.0 ! ! A17 A(3,6,21) 104.197 -DE/DX = 0.0 ! ! A18 A(10,6,21) 52.5934 -DE/DX = 0.0 ! ! A19 A(1,8,2) 105.8854 -DE/DX = 0.0 ! ! A20 A(1,9,3) 105.8886 -DE/DX = 0.0 ! ! A21 A(3,10,11) 97.3535 -DE/DX = 0.0 ! ! A22 A(3,10,15) 94.2485 -DE/DX = 0.0 ! ! A23 A(3,10,16) 99.5327 -DE/DX = 0.0 ! ! A24 A(6,10,11) 122.6712 -DE/DX = 0.0 ! ! A25 A(6,10,15) 83.0415 -DE/DX = 0.0 ! ! A26 A(6,10,16) 84.0274 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.6146 -DE/DX = 0.0 ! ! A28 A(11,10,16) 118.9754 -DE/DX = 0.0 ! ! A29 A(15,10,16) 115.9669 -DE/DX = 0.0 ! ! A30 A(10,11,12) 118.5339 -DE/DX = 0.0 ! ! A31 A(10,11,17) 120.1234 -DE/DX = 0.0 ! ! A32 A(12,11,17) 119.7967 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.5324 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.7965 -DE/DX = 0.0 ! ! A35 A(13,12,18) 120.1243 -DE/DX = 0.0 ! ! A36 A(2,13,12) 97.3627 -DE/DX = 0.0 ! ! A37 A(2,13,14) 94.2629 -DE/DX = 0.0 ! ! A38 A(2,13,19) 99.5244 -DE/DX = 0.0 ! ! A39 A(5,13,12) 122.6842 -DE/DX = 0.0 ! ! A40 A(5,13,14) 83.0488 -DE/DX = 0.0 ! ! A41 A(5,13,19) 84.0223 -DE/DX = 0.0 ! ! A42 A(12,13,14) 120.6087 -DE/DX = 0.0 ! ! A43 A(12,13,19) 118.9746 -DE/DX = 0.0 ! ! A44 A(14,13,19) 115.9672 -DE/DX = 0.0 ! ! A45 A(13,14,15) 112.8241 -DE/DX = 0.0 ! ! A46 A(13,14,20) 108.01 -DE/DX = 0.0 ! ! A47 A(13,14,22) 110.1843 -DE/DX = 0.0 ! ! A48 A(15,14,20) 109.1919 -DE/DX = 0.0 ! ! A49 A(15,14,22) 110.9898 -DE/DX = 0.0 ! ! A50 A(20,14,22) 105.3161 -DE/DX = 0.0 ! ! A51 A(10,15,14) 112.824 -DE/DX = 0.0 ! ! A52 A(10,15,21) 110.1822 -DE/DX = 0.0 ! ! A53 A(10,15,23) 108.0128 -DE/DX = 0.0 ! ! A54 A(14,15,21) 110.9903 -DE/DX = 0.0 ! ! A55 A(14,15,23) 109.1921 -DE/DX = 0.0 ! ! A56 A(21,15,23) 105.3149 -DE/DX = 0.0 ! ! A57 A(6,21,15) 101.4858 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -136.0781 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 102.3084 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -17.1559 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 136.0745 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -102.3115 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 17.1553 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0036 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 148.5733 -DE/DX = 0.0 ! ! D9 D(5,2,3,10) -101.4297 -DE/DX = 0.0 ! ! D10 D(8,2,3,6) -148.5787 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) -0.0018 -DE/DX = 0.0 ! ! D12 D(8,2,3,10) 109.9952 -DE/DX = 0.0 ! ! D13 D(13,2,3,6) 101.4315 -DE/DX = 0.0 ! ! D14 D(13,2,3,9) -109.9916 -DE/DX = 0.0 ! ! D15 D(13,2,3,10) 0.0054 -DE/DX = 0.0 ! ! D16 D(3,2,8,1) 10.6588 -DE/DX = 0.0 ! ! D17 D(5,2,8,1) -141.6023 -DE/DX = 0.0 ! ! D18 D(13,2,8,1) 123.7824 -DE/DX = 0.0 ! ! D19 D(3,2,13,12) 57.0783 -DE/DX = 0.0 ! ! D20 D(3,2,13,14) -64.5536 -DE/DX = 0.0 ! ! D21 D(3,2,13,19) 178.2066 -DE/DX = 0.0 ! ! D22 D(8,2,13,12) -57.4288 -DE/DX = 0.0 ! ! D23 D(8,2,13,14) -179.0607 -DE/DX = 0.0 ! ! D24 D(8,2,13,19) 63.6995 -DE/DX = 0.0 ! ! D25 D(2,3,6,21) -73.3584 -DE/DX = 0.0 ! ! D26 D(9,3,6,21) 140.1239 -DE/DX = 0.0 ! ! D27 D(2,3,9,1) -10.6564 -DE/DX = 0.0 ! ! D28 D(6,3,9,1) 141.6103 -DE/DX = 0.0 ! ! D29 D(10,3,9,1) -123.7763 -DE/DX = 0.0 ! ! D30 D(2,3,10,11) -57.0864 -DE/DX = 0.0 ! ! D31 D(2,3,10,15) 64.5472 -DE/DX = 0.0 ! ! D32 D(2,3,10,16) -178.2151 -DE/DX = 0.0 ! ! D33 D(9,3,10,11) 57.419 -DE/DX = 0.0 ! ! D34 D(9,3,10,15) 179.0527 -DE/DX = 0.0 ! ! D35 D(9,3,10,16) -63.7097 -DE/DX = 0.0 ! ! D36 D(21,6,10,11) -139.3169 -DE/DX = 0.0 ! ! D37 D(21,6,10,15) -17.2302 -DE/DX = 0.0 ! ! D38 D(21,6,10,16) 99.917 -DE/DX = 0.0 ! ! D39 D(3,6,21,15) -19.3831 -DE/DX = 0.0 ! ! D40 D(10,6,21,15) 24.4563 -DE/DX = 0.0 ! ! D41 D(3,10,11,12) 65.9829 -DE/DX = 0.0 ! ! D42 D(3,10,11,17) -99.8125 -DE/DX = 0.0 ! ! D43 D(6,10,11,12) 68.8462 -DE/DX = 0.0 ! ! D44 D(6,10,11,17) -96.9493 -DE/DX = 0.0 ! ! D45 D(15,10,11,12) -33.4076 -DE/DX = 0.0 ! ! D46 D(15,10,11,17) 160.797 -DE/DX = 0.0 ! ! D47 D(16,10,11,12) 171.1918 -DE/DX = 0.0 ! ! D48 D(16,10,11,17) 5.3964 -DE/DX = 0.0 ! ! D49 D(3,10,15,14) -69.4908 -DE/DX = 0.0 ! ! D50 D(3,10,15,21) 55.173 -DE/DX = 0.0 ! ! D51 D(3,10,15,23) 169.7193 -DE/DX = 0.0 ! ! D52 D(6,10,15,14) -92.3913 -DE/DX = 0.0 ! ! D53 D(6,10,15,21) 32.2725 -DE/DX = 0.0 ! ! D54 D(6,10,15,23) 146.8187 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 31.6424 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) 156.3062 -DE/DX = 0.0 ! ! D57 D(11,10,15,23) -89.1476 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -172.2523 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) -47.5885 -DE/DX = 0.0 ! ! D60 D(16,10,15,23) 66.9577 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) 0.0006 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) -165.8397 -DE/DX = 0.0 ! ! D63 D(17,11,12,13) 165.8436 -DE/DX = 0.0 ! ! D64 D(17,11,12,18) 0.0034 -DE/DX = 0.0 ! ! D65 D(11,12,13,2) -65.9933 -DE/DX = 0.0 ! ! D66 D(11,12,13,5) -68.8505 -DE/DX = 0.0 ! ! D67 D(11,12,13,14) 33.4185 -DE/DX = 0.0 ! ! D68 D(11,12,13,19) -171.1978 -DE/DX = 0.0 ! ! D69 D(18,12,13,2) 99.7992 -DE/DX = 0.0 ! ! D70 D(18,12,13,5) 96.942 -DE/DX = 0.0 ! ! D71 D(18,12,13,14) -160.789 -DE/DX = 0.0 ! ! D72 D(18,12,13,19) -5.4053 -DE/DX = 0.0 ! ! D73 D(2,13,14,15) 69.4731 -DE/DX = 0.0 ! ! D74 D(2,13,14,20) -169.739 -DE/DX = 0.0 ! ! D75 D(2,13,14,22) -55.1917 -DE/DX = 0.0 ! ! D76 D(5,13,14,15) 92.3737 -DE/DX = 0.0 ! ! D77 D(5,13,14,20) -146.8384 -DE/DX = 0.0 ! ! D78 D(5,13,14,22) -32.2911 -DE/DX = 0.0 ! ! D79 D(12,13,14,15) -31.6786 -DE/DX = 0.0 ! ! D80 D(12,13,14,20) 89.1093 -DE/DX = 0.0 ! ! D81 D(12,13,14,22) -156.3434 -DE/DX = 0.0 ! ! D82 D(19,13,14,15) 172.2328 -DE/DX = 0.0 ! ! D83 D(19,13,14,20) -66.9794 -DE/DX = 0.0 ! ! D84 D(19,13,14,22) 47.5679 -DE/DX = 0.0 ! ! D85 D(13,14,15,10) 0.0227 -DE/DX = 0.0 ! ! D86 D(13,14,15,21) -124.1984 -DE/DX = 0.0 ! ! D87 D(13,14,15,23) 120.1375 -DE/DX = 0.0 ! ! D88 D(20,14,15,10) -120.0885 -DE/DX = 0.0 ! ! D89 D(20,14,15,21) 115.6903 -DE/DX = 0.0 ! ! D90 D(20,14,15,23) 0.0263 -DE/DX = 0.0 ! ! D91 D(22,14,15,10) 124.2464 -DE/DX = 0.0 ! ! D92 D(22,14,15,21) 0.0253 -DE/DX = 0.0 ! ! D93 D(22,14,15,23) -115.6388 -DE/DX = 0.0 ! ! D94 D(10,15,21,6) -35.5658 -DE/DX = 0.0 ! ! D95 D(14,15,21,6) 90.1439 -DE/DX = 0.0 ! ! D96 D(23,15,21,6) -151.8131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004361 -0.851449 -0.157041 2 6 0 0.863894 -1.543076 -1.193221 3 6 0 0.863756 -0.159182 -1.193080 4 1 0 -1.307764 -0.851630 0.893853 5 1 0 1.197739 -2.194468 -1.988614 6 1 0 1.197481 0.492555 -1.988225 7 1 0 -1.891402 -0.851445 -0.815572 8 8 0 -0.204460 -1.995409 -0.422473 9 8 0 -0.204735 0.292706 -0.422258 10 6 0 2.680510 0.514840 0.041531 11 6 0 2.354187 -0.145950 1.211915 12 6 0 2.354062 -1.556584 1.211737 13 6 0 2.680285 -2.217110 0.041164 14 6 0 3.693228 -1.629638 -0.919097 15 6 0 3.693138 -0.072533 -0.919116 16 1 0 2.543868 1.593222 -0.010720 17 1 0 1.886699 0.393807 2.030580 18 1 0 1.886429 -2.096462 2.030238 19 1 0 2.543546 -3.295468 -0.011341 20 1 0 4.687772 -1.990465 -0.626024 21 1 0 3.528036 0.320580 -1.930404 22 1 0 3.528618 -2.022783 -1.930445 23 1 0 4.687773 0.288421 -0.626509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245527 0.000000 3 C 2.245545 1.383894 0.000000 4 H 1.093815 3.090319 3.090352 0.000000 5 H 3.163479 1.080932 2.210613 4.048379 0.000000 6 H 3.163494 2.210679 1.080921 4.048390 2.687023 7 H 1.104764 2.865768 2.865769 1.806313 3.566865 8 O 1.420894 1.392852 2.259790 2.063546 2.111536 9 O 1.420856 2.259744 1.392854 2.063571 3.256753 10 C 3.935028 3.009937 2.297643 4.301165 3.696004 11 C 3.694810 3.155569 2.829411 3.742865 3.972051 12 C 3.694560 2.829241 3.155454 3.742590 3.462113 13 C 3.934581 2.297238 3.009685 4.300714 2.513654 14 C 4.822204 2.843900 3.200503 5.376058 2.773151 15 C 4.822236 3.200351 2.843935 5.376139 3.445787 16 H 4.311352 3.749265 2.700310 4.650874 4.480037 17 H 3.833351 3.897504 3.426981 3.612182 4.829882 18 H 3.832873 3.426734 3.897267 3.611626 4.078611 19 H 4.310696 2.699806 3.748932 4.650194 2.633061 20 H 5.823889 3.891518 4.277645 6.289151 3.752146 21 H 5.006106 3.333812 2.805745 5.721492 3.429160 22 H 5.006484 2.806131 3.334397 5.721787 2.337917 23 H 5.824096 4.277569 3.891588 6.289490 4.494487 6 7 8 9 10 6 H 0.000000 7 H 3.566882 0.000000 8 O 3.256836 2.075801 0.000000 9 O 2.111493 2.075721 2.288114 0.000000 10 C 2.513917 4.848065 3.852233 2.930714 0.000000 11 C 3.462161 4.757463 3.555053 3.067740 1.383087 12 C 3.971952 4.757222 3.067449 3.554892 2.401405 13 C 3.695864 4.847613 2.930165 3.851918 2.731950 14 C 3.446083 5.639538 3.946187 4.374514 2.558748 15 C 2.773197 5.639548 4.374400 3.946351 1.514353 16 H 2.633392 5.127943 4.538846 3.068473 1.088260 17 H 4.078673 4.891348 4.012328 3.225017 2.145018 18 H 4.829669 4.890880 3.224566 4.011961 3.377043 19 H 4.479853 5.127260 3.067690 4.538380 3.813135 20 H 4.494787 6.679732 4.896467 5.402871 3.278915 21 H 2.337606 5.655687 4.644264 4.026023 2.155126 22 H 3.429936 5.656110 4.026239 4.644786 3.323779 23 H 3.752076 6.679864 5.402912 4.896772 2.127592 11 12 13 14 15 11 C 0.000000 12 C 1.410634 0.000000 13 C 2.401395 1.383096 0.000000 14 C 2.921570 2.517768 1.514357 0.000000 15 C 2.517831 2.921655 2.558753 1.557104 0.000000 16 H 2.134370 3.384037 3.813126 3.540198 2.218276 17 H 1.086322 2.166323 3.377046 4.007302 3.490187 18 H 2.166321 1.086321 2.145035 3.490132 4.007390 19 H 3.384032 2.134371 1.088261 2.218283 3.540187 20 H 3.496552 3.001970 2.127560 1.097819 2.180290 21 H 3.386701 3.843828 3.323497 2.203039 1.097498 22 H 3.843984 3.386773 2.155151 1.097490 2.203026 23 H 3.002350 3.497056 3.279250 2.180293 1.097819 16 17 18 19 20 16 H 0.000000 17 H 2.457107 0.000000 18 H 4.267494 2.490269 0.000000 19 H 4.888691 4.267510 2.457124 0.000000 20 H 4.221107 4.537434 3.861928 2.584293 0.000000 21 H 2.504674 4.288210 4.921753 4.210443 2.896088 22 H 4.210768 4.921943 4.288265 2.504607 1.745335 23 H 2.584189 3.862285 4.538006 4.221422 2.278887 21 22 23 21 H 0.000000 22 H 2.343363 0.000000 23 H 1.745328 2.895782 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 -2.587872 0.000055 0.207255 2 6 0 -0.754267 -0.691928 -0.888849 3 6 0 -0.754265 0.691965 -0.888928 4 1 0 -2.857039 0.000072 1.267434 5 1 0 -0.446453 -1.343482 -1.694543 6 1 0 -0.446435 1.343542 -1.694582 7 1 0 -3.495800 0.000045 -0.422167 8 8 0 -1.797111 -1.144029 -0.083791 9 8 0 -1.797156 1.144085 -0.083937 10 6 0 1.101633 1.365997 0.286015 11 6 0 0.813369 0.705426 1.466472 12 6 0 0.813100 -0.705208 1.466526 13 6 0 1.101130 -1.365953 0.286098 14 6 0 2.082460 -0.778738 -0.706599 15 6 0 2.082521 0.778367 -0.706868 16 1 0 0.963474 2.444385 0.238047 17 1 0 0.372725 1.245361 2.299778 18 1 0 0.372201 -1.244908 2.299848 19 1 0 0.962655 -2.444306 0.238229 20 1 0 3.085949 -1.139621 -0.445872 21 1 0 1.884752 1.171336 -1.712335 22 1 0 1.885104 -1.172027 -1.712014 23 1 0 3.086157 1.139265 -0.446725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547759 0.9995795 0.9278182 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16865 -19.16864 -10.28694 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76121 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60759 -0.60664 Alpha occ. eigenvalues -- -0.58523 -0.52829 -0.50016 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45281 -0.45079 -0.43964 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38821 -0.37930 -0.36246 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32860 -0.32225 -0.31697 -0.27481 -0.19686 Alpha occ. eigenvalues -- -0.19095 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08099 0.10834 0.11237 Alpha virt. eigenvalues -- 0.11973 0.13048 0.13363 0.14443 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17139 0.17500 0.17940 0.19728 Alpha virt. eigenvalues -- 0.20329 0.21187 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32649 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46834 0.47946 0.48359 0.50197 0.52860 Alpha virt. eigenvalues -- 0.53151 0.54532 0.56818 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67849 0.68523 0.71908 0.73180 0.73722 Alpha virt. eigenvalues -- 0.75663 0.79309 0.80002 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83240 0.83401 0.84294 0.84680 0.86691 Alpha virt. eigenvalues -- 0.86854 0.87827 0.88319 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93422 0.93754 0.96260 0.97251 1.00715 Alpha virt. eigenvalues -- 1.03547 1.05398 1.10863 1.10924 1.12781 Alpha virt. eigenvalues -- 1.13935 1.17505 1.18894 1.24360 1.26862 Alpha virt. eigenvalues -- 1.29169 1.29973 1.35116 1.35528 1.39206 Alpha virt. eigenvalues -- 1.41889 1.43946 1.46727 1.52510 1.53448 Alpha virt. eigenvalues -- 1.58716 1.61231 1.63172 1.67226 1.69163 Alpha virt. eigenvalues -- 1.69284 1.72604 1.75016 1.82863 1.84220 Alpha virt. eigenvalues -- 1.84838 1.87496 1.87889 1.89314 1.89465 Alpha virt. eigenvalues -- 1.92897 1.92922 1.94403 1.94936 1.96438 Alpha virt. eigenvalues -- 1.97912 2.00675 2.00979 2.04420 2.04462 Alpha virt. eigenvalues -- 2.05550 2.08383 2.10160 2.14055 2.17036 Alpha virt. eigenvalues -- 2.17826 2.24472 2.24963 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29987 2.32020 2.33739 2.36659 2.37548 Alpha virt. eigenvalues -- 2.38346 2.41931 2.42922 2.45239 2.45488 Alpha virt. eigenvalues -- 2.47736 2.48478 2.49922 2.53076 2.54298 Alpha virt. eigenvalues -- 2.55450 2.55600 2.58406 2.59136 2.59525 Alpha virt. eigenvalues -- 2.61308 2.62672 2.65634 2.70685 2.73182 Alpha virt. eigenvalues -- 2.74072 2.74483 2.76870 2.77474 2.77828 Alpha virt. eigenvalues -- 2.78807 2.85037 2.86851 2.89115 2.92679 Alpha virt. eigenvalues -- 2.96295 2.98242 3.05996 3.08745 3.13861 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25493 3.27216 3.28327 Alpha virt. eigenvalues -- 3.33205 3.35736 3.40858 3.41620 3.46804 Alpha virt. eigenvalues -- 3.54318 3.64618 3.76095 4.06085 4.19339 Alpha virt. eigenvalues -- 4.25317 4.38480 4.40769 4.48634 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69344 4.78010 5.04303 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16865 -19.16864 -10.28694 -10.23783 -10.23722 1 1 C 1S 0.00001 0.00002 0.99305 0.00002 0.00000 2 2S 0.00015 0.00029 0.04854 -0.00057 0.00000 3 2PX 0.00011 0.00021 0.00091 0.00014 0.00000 4 2PY 0.00039 -0.00020 0.00000 0.00000 -0.00006 5 2PZ -0.00003 -0.00005 -0.00039 0.00000 0.00000 6 3S -0.00123 -0.00236 -0.01344 0.00284 0.00000 7 3PX -0.00037 -0.00072 -0.00029 0.00140 0.00000 8 3PY -0.00101 0.00053 0.00000 0.00000 -0.00006 9 3PZ 0.00005 0.00009 0.00048 -0.00123 0.00000 10 4XX 0.00009 0.00017 -0.00866 0.00016 0.00000 11 4YY 0.00018 0.00034 -0.00871 0.00004 0.00000 12 4ZZ 0.00005 0.00010 -0.00871 -0.00004 0.00000 13 4XY 0.00017 -0.00009 0.00000 0.00000 0.00004 14 4XZ -0.00002 -0.00003 -0.00007 -0.00015 0.00000 15 4YZ -0.00005 0.00003 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70309 -0.70135 17 2S -0.00001 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0.00000 -0.00001 0.00000 0.00000 0.00000 220 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 20 H 1S 0.21878 207 2S 0.12072 0.17500 208 3PX 0.00000 0.00000 0.00040 209 3PY 0.00000 0.00000 0.00000 0.00017 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 211 21 H 1S 0.00000 0.00038 0.00000 0.00000 0.00000 212 2S 0.00043 0.00410 0.00000 -0.00001 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00050 -0.00799 0.00003 0.00000 0.00009 217 2S -0.00864 -0.02729 -0.00003 0.00000 0.00030 218 3PX 0.00008 0.00030 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00004 -0.00001 0.00000 0.00000 0.00000 221 23 H 1S -0.00006 -0.00210 0.00000 0.00000 0.00000 222 2S -0.00210 -0.00807 0.00000 -0.00003 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 21 H 1S 0.22026 212 2S 0.12559 0.18841 213 3PX 0.00000 0.00000 0.00016 214 3PY 0.00000 0.00000 0.00000 0.00017 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00040 216 22 H 1S -0.00004 -0.00182 0.00000 0.00000 0.00000 217 2S -0.00182 -0.00921 0.00000 -0.00002 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S -0.00050 -0.00864 0.00008 0.00000 0.00004 222 2S -0.00799 -0.02729 0.00030 0.00000 -0.00001 223 3PX 0.00003 -0.00003 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00009 0.00030 0.00000 0.00000 0.00000 216 217 218 219 220 216 22 H 1S 0.22026 217 2S 0.12558 0.18840 218 3PX 0.00000 0.00000 0.00016 219 3PY 0.00000 0.00000 0.00000 0.00017 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00040 221 23 H 1S 0.00000 0.00043 0.00000 0.00000 0.00000 222 2S 0.00038 0.00410 0.00000 -0.00001 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 222 223 224 225 221 23 H 1S 0.21878 222 2S 0.12072 0.17501 223 3PX 0.00000 0.00000 0.00040 224 3PY 0.00000 0.00000 0.00000 0.00017 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.71895 3 2PX 0.67298 4 2PY 0.53290 5 2PZ 0.76893 6 3S 0.41938 7 3PX 0.17456 8 3PY 0.09462 9 3PZ 0.26945 10 4XX -0.00121 11 4YY 0.00390 12 4ZZ -0.00472 13 4XY 0.02523 14 4XZ 0.01520 15 4YZ 0.01254 16 2 C 1S 1.99226 17 2S 0.70638 18 2PX 0.60575 19 2PY 0.75263 20 2PZ 0.64093 21 3S 0.47667 22 3PX 0.26589 23 3PY 0.16791 24 3PZ 0.24140 25 4XX -0.00765 26 4YY 0.00028 27 4ZZ -0.00839 28 4XY 0.01199 29 4XZ 0.01159 30 4YZ 0.01242 31 3 C 1S 1.99226 32 2S 0.70640 33 2PX 0.60575 34 2PY 0.75263 35 2PZ 0.64092 36 3S 0.47664 37 3PX 0.26590 38 3PY 0.16789 39 3PZ 0.24140 40 4XX -0.00765 41 4YY 0.00028 42 4ZZ -0.00839 43 4XY 0.01199 44 4XZ 0.01159 45 4YZ 0.01242 46 4 H 1S 0.54564 47 2S 0.33168 48 3PX 0.00209 49 3PY 0.00107 50 3PZ 0.00775 51 5 H 1S 0.53365 52 2S 0.33539 53 3PX 0.00314 54 3PY 0.00425 55 3PZ 0.00604 56 6 H 1S 0.53365 57 2S 0.33539 58 3PX 0.00314 59 3PY 0.00425 60 3PZ 0.00604 61 7 H 1S 0.54474 62 2S 0.35760 63 3PX 0.00574 64 3PY 0.00116 65 3PZ 0.00379 66 8 O 1S 1.99235 67 2S 0.89707 68 2PX 0.90385 69 2PY 0.96603 70 2PZ 1.04382 71 3S 1.02151 72 3PX 0.49056 73 3PY 0.56386 74 3PZ 0.60441 75 4XX 0.00234 76 4YY -0.00214 77 4ZZ -0.00825 78 4XY 0.00883 79 4XZ 0.00471 80 4YZ 0.00587 81 9 O 1S 1.99235 82 2S 0.89707 83 2PX 0.90385 84 2PY 0.96605 85 2PZ 1.04382 86 3S 1.02148 87 3PX 0.49056 88 3PY 0.56386 89 3PZ 0.60441 90 4XX 0.00234 91 4YY -0.00214 92 4ZZ -0.00825 93 4XY 0.00883 94 4XZ 0.00471 95 4YZ 0.00587 96 10 C 1S 1.99271 97 2S 0.70431 98 2PX 0.60211 99 2PY 0.72175 100 2PZ 0.69715 101 3S 0.59360 102 3PX 0.33586 103 3PY 0.23413 104 3PZ 0.24064 105 4XX -0.01625 106 4YY -0.00176 107 4ZZ -0.00556 108 4XY 0.00353 109 4XZ 0.00787 110 4YZ 0.00711 111 11 C 1S 1.99202 112 2S 0.70958 113 2PX 0.60571 114 2PY 0.74792 115 2PZ 0.71899 116 3S 0.49297 117 3PX 0.40003 118 3PY 0.19155 119 3PZ 0.20156 120 4XX -0.02170 121 4YY -0.00111 122 4ZZ -0.00426 123 4XY 0.00628 124 4XZ 0.00476 125 4YZ 0.01149 126 12 C 1S 1.99202 127 2S 0.70957 128 2PX 0.60574 129 2PY 0.74791 130 2PZ 0.71898 131 3S 0.49298 132 3PX 0.40002 133 3PY 0.19156 134 3PZ 0.20155 135 4XX -0.02170 136 4YY -0.00111 137 4ZZ -0.00426 138 4XY 0.00628 139 4XZ 0.00476 140 4YZ 0.01149 141 13 C 1S 1.99271 142 2S 0.70430 143 2PX 0.60215 144 2PY 0.72174 145 2PZ 0.69712 146 3S 0.59363 147 3PX 0.33576 148 3PY 0.23418 149 3PZ 0.24069 150 4XX -0.01624 151 4YY -0.00176 152 4ZZ -0.00557 153 4XY 0.00353 154 4XZ 0.00787 155 4YZ 0.00711 156 14 C 1S 1.99227 157 2S 0.68618 158 2PX 0.70621 159 2PY 0.68370 160 2PZ 0.70753 161 3S 0.57359 162 3PX 0.29140 163 3PY 0.25754 164 3PZ 0.28568 165 4XX -0.00591 166 4YY -0.00427 167 4ZZ -0.00581 168 4XY 0.00671 169 4XZ 0.00532 170 4YZ 0.00702 171 15 C 1S 1.99227 172 2S 0.68618 173 2PX 0.70622 174 2PY 0.68370 175 2PZ 0.70751 176 3S 0.57360 177 3PX 0.29142 178 3PY 0.25752 179 3PZ 0.28568 180 4XX -0.00591 181 4YY -0.00427 182 4ZZ -0.00581 183 4XY 0.00671 184 4XZ 0.00532 185 4YZ 0.00702 186 16 H 1S 0.53782 187 2S 0.36761 188 3PX 0.00279 189 3PY 0.00785 190 3PZ 0.00214 191 17 H 1S 0.53810 192 2S 0.36933 193 3PX 0.00385 194 3PY 0.00353 195 3PZ 0.00561 196 18 H 1S 0.53809 197 2S 0.36933 198 3PX 0.00385 199 3PY 0.00353 200 3PZ 0.00561 201 19 H 1S 0.53782 202 2S 0.36760 203 3PX 0.00279 204 3PY 0.00785 205 3PZ 0.00214 206 20 H 1S 0.53340 207 2S 0.34684 208 3PX 0.00652 209 3PY 0.00279 210 3PZ 0.00275 211 21 H 1S 0.53739 212 2S 0.36440 213 3PX 0.00258 214 3PY 0.00281 215 3PZ 0.00646 216 22 H 1S 0.53739 217 2S 0.36439 218 3PX 0.00258 219 3PY 0.00281 220 3PZ 0.00646 221 23 H 1S 0.53340 222 2S 0.34685 223 3PX 0.00652 224 3PY 0.00279 225 3PZ 0.00274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.533685 -0.060600 -0.060605 0.379875 0.005297 0.005298 2 C -0.060600 4.863980 0.509222 0.004917 0.375793 -0.044836 3 C -0.060605 0.509222 4.863917 0.004917 -0.044839 0.375790 4 H 0.379875 0.004917 0.004917 0.635365 -0.000319 -0.000319 5 H 0.005297 0.375793 -0.044839 -0.000319 0.596170 -0.000350 6 H 0.005298 -0.044836 0.375790 -0.000319 -0.000350 0.596148 7 H 0.354440 0.004740 0.004742 -0.069582 0.000719 0.000719 8 O 0.265479 0.229472 -0.041713 -0.033597 -0.033541 0.002104 9 O 0.265496 -0.041718 0.229493 -0.033593 0.002105 -0.033542 10 C 0.001017 -0.006193 0.111967 0.000221 0.001523 -0.024660 11 C 0.002104 -0.027196 -0.014373 -0.000029 0.001154 -0.000235 12 C 0.002106 -0.014403 -0.027213 -0.000030 -0.000233 0.001155 13 C 0.001018 0.112000 -0.006198 0.000221 -0.024677 0.001523 14 C 0.000009 -0.016321 -0.008330 -0.000003 -0.002764 0.000207 15 C 0.000009 -0.008326 -0.016295 -0.000003 0.000205 -0.002768 16 H -0.000070 0.001022 -0.008889 0.000004 -0.000047 -0.000275 17 H 0.000110 0.000268 -0.000075 0.000092 0.000012 -0.000106 18 H 0.000110 -0.000077 0.000268 0.000092 -0.000106 0.000012 19 H -0.000071 -0.008899 0.001024 0.000004 -0.000278 -0.000047 20 H 0.000000 0.002053 0.000406 0.000000 -0.000261 0.000013 21 H -0.000011 0.000505 -0.005768 -0.000001 -0.000489 0.007395 22 H -0.000011 -0.005761 0.000505 -0.000001 0.007391 -0.000488 23 H 0.000000 0.000407 0.002052 0.000000 0.000013 -0.000261 7 8 9 10 11 12 1 C 0.354440 0.265479 0.265496 0.001017 0.002104 0.002106 2 C 0.004740 0.229472 -0.041718 -0.006193 -0.027196 -0.014403 3 C 0.004742 -0.041713 0.229493 0.111967 -0.014373 -0.027213 4 H -0.069582 -0.033597 -0.033593 0.000221 -0.000029 -0.000030 5 H 0.000719 -0.033541 0.002105 0.001523 0.001154 -0.000233 6 H 0.000719 0.002104 -0.033542 -0.024660 -0.000235 0.001155 7 H 0.717132 -0.050007 -0.050019 -0.000104 0.000171 0.000171 8 O -0.050007 8.217418 -0.045911 -0.000026 0.002490 0.001431 9 O -0.050019 -0.045911 8.217360 -0.020547 0.001430 0.002494 10 C -0.000104 -0.000026 -0.020547 4.967444 0.559900 -0.045033 11 C 0.000171 0.002490 0.001430 0.559900 4.818079 0.515928 12 C 0.000171 0.001431 0.002494 -0.045033 0.515928 4.818181 13 C -0.000104 -0.020572 -0.000027 -0.024129 -0.045032 0.559856 14 C 0.000004 0.000341 0.000182 -0.037165 -0.028523 -0.029263 15 C 0.000003 0.000181 0.000339 0.370098 -0.029268 -0.028530 16 H 0.000000 -0.000014 0.000674 0.372389 -0.037075 0.007073 17 H 0.000002 -0.000014 0.000501 -0.047151 0.376924 -0.048276 18 H 0.000002 0.000502 -0.000014 0.005744 -0.048273 0.376926 19 H 0.000000 0.000675 -0.000014 0.000183 0.007073 -0.037075 20 H 0.000000 -0.000026 -0.000001 0.002361 0.001869 -0.005957 21 H 0.000001 -0.000005 0.000147 -0.037320 0.003700 0.000902 22 H 0.000001 0.000146 -0.000005 0.001762 0.000902 0.003702 23 H 0.000000 -0.000001 -0.000026 -0.035076 -0.005950 0.001866 13 14 15 16 17 18 1 C 0.001018 0.000009 0.000009 -0.000070 0.000110 0.000110 2 C 0.112000 -0.016321 -0.008326 0.001022 0.000268 -0.000077 3 C -0.006198 -0.008330 -0.016295 -0.008889 -0.000075 0.000268 4 H 0.000221 -0.000003 -0.000003 0.000004 0.000092 0.000092 5 H -0.024677 -0.002764 0.000205 -0.000047 0.000012 -0.000106 6 H 0.001523 0.000207 -0.002768 -0.000275 -0.000106 0.000012 7 H -0.000104 0.000004 0.000003 0.000000 0.000002 0.000002 8 O -0.020572 0.000341 0.000181 -0.000014 -0.000014 0.000502 9 O -0.000027 0.000182 0.000339 0.000674 0.000501 -0.000014 10 C -0.024129 -0.037165 0.370098 0.372389 -0.047151 0.005744 11 C -0.045032 -0.028523 -0.029268 -0.037075 0.376924 -0.048273 12 C 0.559856 -0.029263 -0.028530 0.007073 -0.048276 0.376926 13 C 4.967530 0.370070 -0.037157 0.000183 0.005745 -0.047151 14 C 0.370070 4.967729 0.332941 0.005274 -0.000059 0.005447 15 C -0.037157 0.332941 4.967703 -0.051645 0.005447 -0.000059 16 H 0.000183 0.005274 -0.051645 0.641152 -0.008520 -0.000153 17 H 0.005745 -0.000059 0.005447 -0.008520 0.643519 -0.007616 18 H -0.047151 0.005447 -0.000059 -0.000153 -0.007616 0.643512 19 H 0.372389 -0.051642 0.005274 -0.000004 -0.000153 -0.008519 20 H -0.035075 0.378316 -0.035254 -0.000116 -0.000002 -0.000057 21 H 0.001758 -0.029229 0.365182 -0.001710 -0.000195 0.000016 22 H -0.037313 0.365189 -0.029232 -0.000169 0.000016 -0.000195 23 H 0.002365 -0.035255 0.378317 -0.000864 -0.000057 -0.000001 19 20 21 22 23 1 C -0.000071 0.000000 -0.000011 -0.000011 0.000000 2 C -0.008899 0.002053 0.000505 -0.005761 0.000407 3 C 0.001024 0.000406 -0.005768 0.000505 0.002052 4 H 0.000004 0.000000 -0.000001 -0.000001 0.000000 5 H -0.000278 -0.000261 -0.000489 0.007391 0.000013 6 H -0.000047 0.000013 0.007395 -0.000488 -0.000261 7 H 0.000000 0.000000 0.000001 0.000001 0.000000 8 O 0.000675 -0.000026 -0.000005 0.000146 -0.000001 9 O -0.000014 -0.000001 0.000147 -0.000005 -0.000026 10 C 0.000183 0.002361 -0.037320 0.001762 -0.035076 11 C 0.007073 0.001869 0.003700 0.000902 -0.005950 12 C -0.037075 -0.005957 0.000902 0.003702 0.001866 13 C 0.372389 -0.035075 0.001758 -0.037313 0.002365 14 C -0.051642 0.378316 -0.029229 0.365189 -0.035255 15 C 0.005274 -0.035254 0.365182 -0.029232 0.378317 16 H -0.000004 -0.000116 -0.001710 -0.000169 -0.000864 17 H -0.000153 -0.000002 -0.000195 0.000016 -0.000057 18 H -0.008519 -0.000057 0.000016 -0.000195 -0.000001 19 H 0.641147 -0.000862 -0.000169 -0.001713 -0.000116 20 H -0.000862 0.635973 0.004891 -0.043605 -0.012370 21 H -0.000169 0.004891 0.660581 -0.012933 -0.043611 22 H -0.001713 -0.043605 -0.012933 0.660559 0.004888 23 H -0.000116 -0.012370 -0.043611 0.004888 0.635984 Mulliken charges: 1 1 C 0.305316 2 C 0.129948 3 C 0.129995 4 H 0.111767 5 H 0.117520 6 H 0.117523 7 H 0.086969 8 O -0.494814 9 O -0.494803 10 C -0.117205 11 C -0.055770 12 C -0.055779 13 C -0.117224 14 C -0.187153 15 C -0.187163 16 H 0.081780 17 H 0.079588 18 H 0.079588 19 H 0.081793 20 H 0.107703 21 H 0.086363 22 H 0.086364 23 H 0.107694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504052 2 C 0.247468 3 C 0.247518 8 O -0.494814 9 O -0.494803 10 C -0.035424 11 C 0.023818 12 C 0.023809 13 C -0.035432 14 C 0.006914 15 C 0.006894 Electronic spatial extent (au): = 1484.4714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1343 Y= 0.0001 Z= -1.0827 Tot= 1.0910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4494 YY= -66.3476 ZZ= -62.1798 XY= 0.0002 XZ= -2.8307 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5428 YY= -2.3553 ZZ= 1.8124 XY= 0.0002 XZ= -2.8307 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8754 YYY= 0.0008 ZZZ= -0.9545 XYY= 4.1257 XXY= 0.0008 XXZ= 0.4498 XZZ= -10.9235 YZZ= 0.0015 YYZ= -2.7878 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.7980 YYYY= -453.9180 ZZZZ= -375.2863 XXXY= -0.0034 XXXZ= -18.8792 YYYX= 0.0043 YYYZ= 0.0007 ZZZX= -10.4199 ZZZY= 0.0024 XXYY= -281.2417 XXZZ= -254.8794 YYZZ= -134.6202 XXYZ= -0.0009 YYXZ= -1.2655 ZZXY= 0.0004 N-N= 6.492958367870D+02 E-N=-2.463748487511D+03 KE= 4.958947006665D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168646 29.026229 2 O -19.168639 29.026424 3 O -10.286943 15.888969 4 O -10.237826 15.881348 5 O -10.237222 15.892870 6 O -10.186000 15.882231 7 O -10.185831 15.888493 8 O -10.185288 15.892360 9 O -10.185273 15.885659 10 O -10.169312 15.876962 11 O -10.168820 15.886701 12 O -1.102317 2.293178 13 O -1.006616 2.786093 14 O -0.831090 1.397124 15 O -0.761213 1.736977 16 O -0.736252 1.479451 17 O -0.730187 1.516982 18 O -0.641481 1.873014 19 O -0.607586 1.686375 20 O -0.606644 1.522768 21 O -0.585230 1.409149 22 O -0.528293 1.343763 23 O -0.500155 1.235728 24 O -0.494166 0.985890 25 O -0.470208 1.375213 26 O -0.452808 1.138827 27 O -0.450786 1.552699 28 O -0.439644 1.445106 29 O -0.408826 1.373797 30 O -0.396871 1.221347 31 O -0.388215 1.326787 32 O -0.379298 1.735330 33 O -0.362464 1.610951 34 O -0.351012 2.007010 35 O -0.345855 1.369650 36 O -0.328598 2.072569 37 O -0.322250 1.467077 38 O -0.316971 1.375517 39 O -0.274814 1.485796 40 O -0.196858 1.364883 41 O -0.190945 1.730054 42 V -0.005200 1.487556 43 V 0.014629 1.606521 44 V 0.080988 0.916318 45 V 0.108339 1.696278 46 V 0.112373 1.189475 47 V 0.119726 0.933931 48 V 0.130478 1.026776 49 V 0.133628 1.176729 50 V 0.144433 1.764248 51 V 0.154327 1.482265 52 V 0.169339 1.329845 53 V 0.171392 1.174562 54 V 0.175004 1.491695 55 V 0.179400 1.648041 56 V 0.197282 1.279543 57 V 0.203287 1.209711 58 V 0.211866 2.232064 59 V 0.242209 1.370386 60 V 0.242295 1.417672 61 V 0.247980 1.298543 62 V 0.304655 1.654472 63 V 0.315374 1.455479 64 V 0.326494 1.786052 65 V 0.374445 2.399243 66 V 0.432949 1.965973 67 V 0.468336 1.801676 68 V 0.479458 1.845855 69 V 0.483592 1.696993 70 V 0.501974 1.973297 71 V 0.528600 2.055014 72 V 0.531511 2.123092 73 V 0.545319 2.658188 74 V 0.568183 2.009647 75 V 0.571703 2.111108 76 V 0.574414 1.878471 77 V 0.579851 2.302195 78 V 0.604810 2.032130 79 V 0.617120 1.909322 80 V 0.643110 2.544369 81 V 0.649916 2.596747 82 V 0.678491 2.400262 83 V 0.685228 2.202126 84 V 0.719083 2.403499 85 V 0.731800 2.492641 86 V 0.737222 2.069647 87 V 0.756627 2.595025 88 V 0.793086 2.648150 89 V 0.800023 2.447516 90 V 0.812044 2.574694 91 V 0.825479 2.484830 92 V 0.832403 2.418656 93 V 0.834008 2.608102 94 V 0.842941 2.338785 95 V 0.846804 2.592542 96 V 0.866907 2.402492 97 V 0.868540 2.574898 98 V 0.878265 2.663494 99 V 0.883186 2.364777 100 V 0.885872 2.455724 101 V 0.903838 2.566488 102 V 0.934219 2.494658 103 V 0.937536 2.627645 104 V 0.962598 2.425795 105 V 0.972508 2.799910 106 V 1.007153 2.574678 107 V 1.035466 2.338616 108 V 1.053981 2.686061 109 V 1.108628 2.439759 110 V 1.109241 2.614578 111 V 1.127810 2.503965 112 V 1.139347 2.849820 113 V 1.175047 2.704204 114 V 1.188944 2.358058 115 V 1.243596 2.394376 116 V 1.268616 2.651394 117 V 1.291688 2.452902 118 V 1.299734 2.985966 119 V 1.351160 2.490828 120 V 1.355282 2.457179 121 V 1.392055 2.506899 122 V 1.418894 2.577539 123 V 1.439461 2.598904 124 V 1.467266 2.603716 125 V 1.525102 2.817905 126 V 1.534482 2.746176 127 V 1.587155 2.711178 128 V 1.612307 2.746551 129 V 1.631721 2.760245 130 V 1.672264 2.689926 131 V 1.691635 2.728284 132 V 1.692842 2.837361 133 V 1.726036 3.018156 134 V 1.750164 2.893317 135 V 1.828628 3.038913 136 V 1.842203 3.113427 137 V 1.848379 3.109055 138 V 1.874964 3.087984 139 V 1.878892 3.123708 140 V 1.893141 3.191562 141 V 1.894646 3.092101 142 V 1.928973 3.060489 143 V 1.929220 3.274169 144 V 1.944030 3.356985 145 V 1.949359 3.788412 146 V 1.964384 3.320653 147 V 1.979121 3.229066 148 V 2.006754 3.316057 149 V 2.009791 3.273771 150 V 2.044196 3.267714 151 V 2.044616 3.196821 152 V 2.055496 3.261124 153 V 2.083826 3.244534 154 V 2.101599 3.397202 155 V 2.140548 3.307217 156 V 2.170357 3.341023 157 V 2.178262 3.509364 158 V 2.244725 3.494251 159 V 2.249626 3.395920 160 V 2.263735 3.201243 161 V 2.276991 3.444379 162 V 2.299874 3.589970 163 V 2.320204 3.622419 164 V 2.337386 3.579443 165 V 2.366593 3.509831 166 V 2.375483 3.514840 167 V 2.383465 3.645414 168 V 2.419314 3.546164 169 V 2.429220 3.603226 170 V 2.452390 3.675910 171 V 2.454878 3.503456 172 V 2.477363 3.674524 173 V 2.484775 3.736744 174 V 2.499224 3.522353 175 V 2.530759 3.789690 176 V 2.542981 3.702033 177 V 2.554500 3.743889 178 V 2.555997 3.726711 179 V 2.584064 3.741647 180 V 2.591358 3.877956 181 V 2.595248 3.655163 182 V 2.613082 3.790484 183 V 2.626723 3.924577 184 V 2.656336 3.980275 185 V 2.706846 3.819903 186 V 2.731822 4.060903 187 V 2.740717 3.977390 188 V 2.744828 4.004508 189 V 2.768701 3.984252 190 V 2.774741 3.823995 191 V 2.778281 4.075478 192 V 2.788072 4.224825 193 V 2.850371 4.226781 194 V 2.868511 4.589796 195 V 2.891152 4.105127 196 V 2.926793 4.213342 197 V 2.962954 4.313964 198 V 2.982424 4.342998 199 V 3.059958 4.618642 200 V 3.087447 4.566585 201 V 3.138608 4.927117 202 V 3.232516 4.930040 203 V 3.242779 5.004739 204 V 3.254932 4.780691 205 V 3.272161 5.059029 206 V 3.283269 5.042599 207 V 3.332054 5.049453 208 V 3.357359 5.092886 209 V 3.408575 5.023672 210 V 3.416201 5.059506 211 V 3.468037 5.253447 212 V 3.543185 5.190228 213 V 3.646178 5.823419 214 V 3.760947 5.663613 215 V 4.060853 10.844958 216 V 4.193391 10.096157 217 V 4.253173 10.755195 218 V 4.384796 10.037612 219 V 4.407690 10.112871 220 V 4.486341 10.199776 221 V 4.505338 9.840236 222 V 4.582552 10.331110 223 V 4.693444 10.338299 224 V 4.780096 10.414928 225 V 5.043030 11.564100 Total kinetic energy from orbitals= 4.958947006665D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G(d,p)|C9H12O2|NW1315|20 -Mar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity integral=grid=ultrafine pop=full gfprint||Title Card Required ||0,1|C,-1.0043609983,-0.851449331,-0.1570408797|C,0.8638939484,-1.543 0755232,-1.193221153|C,0.8637558277,-0.1591819356,-1.1930800304|H,-1.3 077639115,-0.8516304536,0.8938532389|H,1.197738615,-2.1944682501,-1.98 86139607|H,1.1974814698,0.4925548649,-1.988225144|H,-1.891401582,-0.85 14450416,-0.8155720069|O,-0.2044602689,-1.99540875,-0.4224734687|O,-0. 2047353068,0.2927055295,-0.4222580047|C,2.6805095202,0.5148398298,0.04 15311215|C,2.3541874341,-0.1459502712,1.2119153549|C,2.3540617758,-1.5 565842334,1.2117368332|C,2.6802847664,-2.2171096515,0.0411640663|C,3.6 932277392,-1.6296377967,-0.9190970219|C,3.6931378925,-0.0725334712,-0. 9191159927|H,2.5438678341,1.5932224008,-0.0107199235|H,1.8866993042,0. 3938066619,2.0305804235|H,1.8864291515,-2.0964623725,2.0302377597|H,2. 5435461212,-3.2954682351,-0.0113407792|H,4.6877717082,-1.9904655,-0.62 60244566|H,3.5280358396,0.3205800766,-1.9304044232|H,3.5286179471,-2.0 227828971,-1.9304448226|H,4.6877730425,0.2884212101,-0.6265087302||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-500.5083839|RMSD=5.500e-009|RMSF=5 .571e-006|Dipole=0.0666199,0.0000969,-0.4240476|Quadrupole=0.5410005,- 1.7510964,1.2100959,0.000745,-2.130757,-0.0003829|PG=C01 [X(C9H12O2)]| |@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 1 hours 55 minutes 19.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 18:42:34 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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:\Labs Year 3\Transition States\Exercise 2\endo\endo ts 631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0043609983,-0.851449331,-0.1570408797 C,0,0.8638939484,-1.5430755232,-1.193221153 C,0,0.8637558277,-0.1591819356,-1.1930800304 H,0,-1.3077639115,-0.8516304536,0.8938532389 H,0,1.197738615,-2.1944682501,-1.9886139607 H,0,1.1974814698,0.4925548649,-1.988225144 H,0,-1.891401582,-0.8514450416,-0.8155720069 O,0,-0.2044602689,-1.99540875,-0.4224734687 O,0,-0.2047353068,0.2927055295,-0.4222580047 C,0,2.6805095202,0.5148398298,0.0415311215 C,0,2.3541874341,-0.1459502712,1.2119153549 C,0,2.3540617758,-1.5565842334,1.2117368332 C,0,2.6802847664,-2.2171096515,0.0411640663 C,0,3.6932277392,-1.6296377967,-0.9190970219 C,0,3.6931378925,-0.0725334712,-0.9191159927 H,0,2.5438678341,1.5932224008,-0.0107199235 H,0,1.8866993042,0.3938066619,2.0305804235 H,0,1.8864291515,-2.0964623725,2.0302377597 H,0,2.5435461212,-3.2954682351,-0.0113407792 H,0,4.6877717082,-1.9904655,-0.6260244566 H,0,3.5280358396,0.3205800766,-1.9304044232 H,0,3.5286179471,-2.0227828971,-1.9304448226 H,0,4.6877730425,0.2884212101,-0.6265087302 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1048 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4209 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4209 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3839 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0809 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.2972 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0809 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.2976 calculate D2E/DX2 analytically ! ! R12 R(5,13) 2.5137 calculate D2E/DX2 analytically ! ! R13 R(6,10) 2.5139 calculate D2E/DX2 analytically ! ! R14 R(6,21) 2.3376 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3831 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.5144 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.4106 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0863 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3831 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.0863 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.5144 calculate D2E/DX2 analytically ! ! R23 R(13,19) 1.0883 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5571 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0978 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0975 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0975 calculate D2E/DX2 analytically ! ! R28 R(15,23) 1.0978 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.4859 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.6027 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.6073 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.9172 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.9134 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2549 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.0655 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 108.9426 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 107.0637 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 116.6395 calculate D2E/DX2 analytically ! ! A11 A(8,2,13) 102.3481 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 127.0736 calculate D2E/DX2 analytically ! ! A13 A(2,3,9) 108.9393 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 107.0574 calculate D2E/DX2 analytically ! ! A15 A(6,3,9) 116.6365 calculate D2E/DX2 analytically ! ! A16 A(9,3,10) 102.3583 calculate D2E/DX2 analytically ! ! A17 A(3,6,21) 104.197 calculate D2E/DX2 analytically ! ! A18 A(10,6,21) 52.5934 calculate D2E/DX2 analytically ! ! A19 A(1,8,2) 105.8854 calculate D2E/DX2 analytically ! ! A20 A(1,9,3) 105.8886 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 97.3535 calculate D2E/DX2 analytically ! ! A22 A(3,10,15) 94.2485 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 99.5327 calculate D2E/DX2 analytically ! ! A24 A(6,10,11) 122.6712 calculate D2E/DX2 analytically ! ! A25 A(6,10,15) 83.0415 calculate D2E/DX2 analytically ! ! A26 A(6,10,16) 84.0274 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 120.6146 calculate D2E/DX2 analytically ! ! A28 A(11,10,16) 118.9754 calculate D2E/DX2 analytically ! ! A29 A(15,10,16) 115.9669 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 118.5339 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 120.1234 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 119.7967 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 118.5324 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.7965 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 120.1243 calculate D2E/DX2 analytically ! ! A36 A(2,13,12) 97.3627 calculate D2E/DX2 analytically ! ! A37 A(2,13,14) 94.2629 calculate D2E/DX2 analytically ! ! A38 A(2,13,19) 99.5244 calculate D2E/DX2 analytically ! ! A39 A(5,13,12) 122.6842 calculate D2E/DX2 analytically ! ! A40 A(5,13,14) 83.0488 calculate D2E/DX2 analytically ! ! A41 A(5,13,19) 84.0223 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 120.6087 calculate D2E/DX2 analytically ! ! A43 A(12,13,19) 118.9746 calculate D2E/DX2 analytically ! ! A44 A(14,13,19) 115.9672 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 112.8241 calculate D2E/DX2 analytically ! ! A46 A(13,14,20) 108.01 calculate D2E/DX2 analytically ! ! A47 A(13,14,22) 110.1843 calculate D2E/DX2 analytically ! ! A48 A(15,14,20) 109.1919 calculate D2E/DX2 analytically ! ! A49 A(15,14,22) 110.9898 calculate D2E/DX2 analytically ! ! A50 A(20,14,22) 105.3161 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 112.824 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 110.1822 calculate D2E/DX2 analytically ! ! A53 A(10,15,23) 108.0128 calculate D2E/DX2 analytically ! ! A54 A(14,15,21) 110.9903 calculate D2E/DX2 analytically ! ! A55 A(14,15,23) 109.1921 calculate D2E/DX2 analytically ! ! A56 A(21,15,23) 105.3149 calculate D2E/DX2 analytically ! ! A57 A(6,21,15) 101.4858 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -136.0781 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 102.3084 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) -17.1559 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 136.0745 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -102.3115 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) 17.1553 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0036 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 148.5733 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,10) -101.4297 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,6) -148.5787 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) -0.0018 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,10) 109.9952 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,6) 101.4315 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,9) -109.9916 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,10) 0.0054 calculate D2E/DX2 analytically ! ! D16 D(3,2,8,1) 10.6588 calculate D2E/DX2 analytically ! ! D17 D(5,2,8,1) -141.6023 calculate D2E/DX2 analytically ! ! D18 D(13,2,8,1) 123.7824 calculate D2E/DX2 analytically ! ! D19 D(3,2,13,12) 57.0783 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,14) -64.5536 calculate D2E/DX2 analytically ! ! D21 D(3,2,13,19) 178.2066 calculate D2E/DX2 analytically ! ! D22 D(8,2,13,12) -57.4288 calculate D2E/DX2 analytically ! ! D23 D(8,2,13,14) -179.0607 calculate D2E/DX2 analytically ! ! D24 D(8,2,13,19) 63.6995 calculate D2E/DX2 analytically ! ! D25 D(2,3,6,21) -73.3584 calculate D2E/DX2 analytically ! ! D26 D(9,3,6,21) 140.1239 calculate D2E/DX2 analytically ! ! D27 D(2,3,9,1) -10.6564 calculate D2E/DX2 analytically ! ! D28 D(6,3,9,1) 141.6103 calculate D2E/DX2 analytically ! ! D29 D(10,3,9,1) -123.7763 calculate D2E/DX2 analytically ! ! D30 D(2,3,10,11) -57.0864 calculate D2E/DX2 analytically ! ! D31 D(2,3,10,15) 64.5472 calculate D2E/DX2 analytically ! ! D32 D(2,3,10,16) -178.2151 calculate D2E/DX2 analytically ! ! D33 D(9,3,10,11) 57.419 calculate D2E/DX2 analytically ! ! D34 D(9,3,10,15) 179.0527 calculate D2E/DX2 analytically ! ! D35 D(9,3,10,16) -63.7097 calculate D2E/DX2 analytically ! ! D36 D(21,6,10,11) -139.3169 calculate D2E/DX2 analytically ! ! D37 D(21,6,10,15) -17.2302 calculate D2E/DX2 analytically ! ! D38 D(21,6,10,16) 99.917 calculate D2E/DX2 analytically ! ! D39 D(3,6,21,15) -19.3831 calculate D2E/DX2 analytically ! ! D40 D(10,6,21,15) 24.4563 calculate D2E/DX2 analytically ! ! D41 D(3,10,11,12) 65.9829 calculate D2E/DX2 analytically ! ! D42 D(3,10,11,17) -99.8125 calculate D2E/DX2 analytically ! ! D43 D(6,10,11,12) 68.8462 calculate D2E/DX2 analytically ! ! D44 D(6,10,11,17) -96.9493 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,12) -33.4076 calculate D2E/DX2 analytically ! ! D46 D(15,10,11,17) 160.797 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,12) 171.1918 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,17) 5.3964 calculate D2E/DX2 analytically ! ! D49 D(3,10,15,14) -69.4908 calculate D2E/DX2 analytically ! ! D50 D(3,10,15,21) 55.173 calculate D2E/DX2 analytically ! ! D51 D(3,10,15,23) 169.7193 calculate D2E/DX2 analytically ! ! D52 D(6,10,15,14) -92.3913 calculate D2E/DX2 analytically ! ! D53 D(6,10,15,21) 32.2725 calculate D2E/DX2 analytically ! ! D54 D(6,10,15,23) 146.8187 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 31.6424 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) 156.3062 calculate D2E/DX2 analytically ! ! D57 D(11,10,15,23) -89.1476 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -172.2523 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) -47.5885 calculate D2E/DX2 analytically ! ! D60 D(16,10,15,23) 66.9577 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) 0.0006 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) -165.8397 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,13) 165.8436 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,18) 0.0034 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,2) -65.9933 calculate D2E/DX2 analytically ! ! D66 D(11,12,13,5) -68.8505 calculate D2E/DX2 analytically ! ! D67 D(11,12,13,14) 33.4185 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,19) -171.1978 calculate D2E/DX2 analytically ! ! D69 D(18,12,13,2) 99.7992 calculate D2E/DX2 analytically ! ! D70 D(18,12,13,5) 96.942 calculate D2E/DX2 analytically ! ! D71 D(18,12,13,14) -160.789 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,19) -5.4053 calculate D2E/DX2 analytically ! ! D73 D(2,13,14,15) 69.4731 calculate D2E/DX2 analytically ! ! D74 D(2,13,14,20) -169.739 calculate D2E/DX2 analytically ! ! D75 D(2,13,14,22) -55.1917 calculate D2E/DX2 analytically ! ! D76 D(5,13,14,15) 92.3737 calculate D2E/DX2 analytically ! ! D77 D(5,13,14,20) -146.8384 calculate D2E/DX2 analytically ! ! D78 D(5,13,14,22) -32.2911 calculate D2E/DX2 analytically ! ! D79 D(12,13,14,15) -31.6786 calculate D2E/DX2 analytically ! ! D80 D(12,13,14,20) 89.1093 calculate D2E/DX2 analytically ! ! D81 D(12,13,14,22) -156.3434 calculate D2E/DX2 analytically ! ! D82 D(19,13,14,15) 172.2328 calculate D2E/DX2 analytically ! ! D83 D(19,13,14,20) -66.9794 calculate D2E/DX2 analytically ! ! D84 D(19,13,14,22) 47.5679 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,10) 0.0227 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,21) -124.1984 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,23) 120.1375 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,10) -120.0885 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,21) 115.6903 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,23) 0.0263 calculate D2E/DX2 analytically ! ! D91 D(22,14,15,10) 124.2464 calculate D2E/DX2 analytically ! ! D92 D(22,14,15,21) 0.0253 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,23) -115.6388 calculate D2E/DX2 analytically ! ! D94 D(10,15,21,6) -35.5658 calculate D2E/DX2 analytically ! ! D95 D(14,15,21,6) 90.1439 calculate D2E/DX2 analytically ! ! D96 D(23,15,21,6) -151.8131 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 -1.004361 -0.851449 -0.157041 2 6 0 0.863894 -1.543076 -1.193221 3 6 0 0.863756 -0.159182 -1.193080 4 1 0 -1.307764 -0.851630 0.893853 5 1 0 1.197739 -2.194468 -1.988614 6 1 0 1.197481 0.492555 -1.988225 7 1 0 -1.891402 -0.851445 -0.815572 8 8 0 -0.204460 -1.995409 -0.422473 9 8 0 -0.204735 0.292706 -0.422258 10 6 0 2.680510 0.514840 0.041531 11 6 0 2.354187 -0.145950 1.211915 12 6 0 2.354062 -1.556584 1.211737 13 6 0 2.680285 -2.217110 0.041164 14 6 0 3.693228 -1.629638 -0.919097 15 6 0 3.693138 -0.072533 -0.919116 16 1 0 2.543868 1.593222 -0.010720 17 1 0 1.886699 0.393807 2.030580 18 1 0 1.886429 -2.096462 2.030238 19 1 0 2.543546 -3.295468 -0.011341 20 1 0 4.687772 -1.990465 -0.626024 21 1 0 3.528036 0.320580 -1.930404 22 1 0 3.528618 -2.022783 -1.930445 23 1 0 4.687773 0.288421 -0.626509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245527 0.000000 3 C 2.245545 1.383894 0.000000 4 H 1.093815 3.090319 3.090352 0.000000 5 H 3.163479 1.080932 2.210613 4.048379 0.000000 6 H 3.163494 2.210679 1.080921 4.048390 2.687023 7 H 1.104764 2.865768 2.865769 1.806313 3.566865 8 O 1.420894 1.392852 2.259790 2.063546 2.111536 9 O 1.420856 2.259744 1.392854 2.063571 3.256753 10 C 3.935028 3.009937 2.297643 4.301165 3.696004 11 C 3.694810 3.155569 2.829411 3.742865 3.972051 12 C 3.694560 2.829241 3.155454 3.742590 3.462113 13 C 3.934581 2.297238 3.009685 4.300714 2.513654 14 C 4.822204 2.843900 3.200503 5.376058 2.773151 15 C 4.822236 3.200351 2.843935 5.376139 3.445787 16 H 4.311352 3.749265 2.700310 4.650874 4.480037 17 H 3.833351 3.897504 3.426981 3.612182 4.829882 18 H 3.832873 3.426734 3.897267 3.611626 4.078611 19 H 4.310696 2.699806 3.748932 4.650194 2.633061 20 H 5.823889 3.891518 4.277645 6.289151 3.752146 21 H 5.006106 3.333812 2.805745 5.721492 3.429160 22 H 5.006484 2.806131 3.334397 5.721787 2.337917 23 H 5.824096 4.277569 3.891588 6.289490 4.494487 6 7 8 9 10 6 H 0.000000 7 H 3.566882 0.000000 8 O 3.256836 2.075801 0.000000 9 O 2.111493 2.075721 2.288114 0.000000 10 C 2.513917 4.848065 3.852233 2.930714 0.000000 11 C 3.462161 4.757463 3.555053 3.067740 1.383087 12 C 3.971952 4.757222 3.067449 3.554892 2.401405 13 C 3.695864 4.847613 2.930165 3.851918 2.731950 14 C 3.446083 5.639538 3.946187 4.374514 2.558748 15 C 2.773197 5.639548 4.374400 3.946351 1.514353 16 H 2.633392 5.127943 4.538846 3.068473 1.088260 17 H 4.078673 4.891348 4.012328 3.225017 2.145018 18 H 4.829669 4.890880 3.224566 4.011961 3.377043 19 H 4.479853 5.127260 3.067690 4.538380 3.813135 20 H 4.494787 6.679732 4.896467 5.402871 3.278915 21 H 2.337606 5.655687 4.644264 4.026023 2.155126 22 H 3.429936 5.656110 4.026239 4.644786 3.323779 23 H 3.752076 6.679864 5.402912 4.896772 2.127592 11 12 13 14 15 11 C 0.000000 12 C 1.410634 0.000000 13 C 2.401395 1.383096 0.000000 14 C 2.921570 2.517768 1.514357 0.000000 15 C 2.517831 2.921655 2.558753 1.557104 0.000000 16 H 2.134370 3.384037 3.813126 3.540198 2.218276 17 H 1.086322 2.166323 3.377046 4.007302 3.490187 18 H 2.166321 1.086321 2.145035 3.490132 4.007390 19 H 3.384032 2.134371 1.088261 2.218283 3.540187 20 H 3.496552 3.001970 2.127560 1.097819 2.180290 21 H 3.386701 3.843828 3.323497 2.203039 1.097498 22 H 3.843984 3.386773 2.155151 1.097490 2.203026 23 H 3.002350 3.497056 3.279250 2.180293 1.097819 16 17 18 19 20 16 H 0.000000 17 H 2.457107 0.000000 18 H 4.267494 2.490269 0.000000 19 H 4.888691 4.267510 2.457124 0.000000 20 H 4.221107 4.537434 3.861928 2.584293 0.000000 21 H 2.504674 4.288210 4.921753 4.210443 2.896088 22 H 4.210768 4.921943 4.288265 2.504607 1.745335 23 H 2.584189 3.862285 4.538006 4.221422 2.278887 21 22 23 21 H 0.000000 22 H 2.343363 0.000000 23 H 1.745328 2.895782 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 -2.587872 0.000055 0.207255 2 6 0 -0.754267 -0.691928 -0.888849 3 6 0 -0.754265 0.691965 -0.888928 4 1 0 -2.857039 0.000072 1.267434 5 1 0 -0.446453 -1.343482 -1.694543 6 1 0 -0.446435 1.343542 -1.694582 7 1 0 -3.495800 0.000045 -0.422167 8 8 0 -1.797111 -1.144029 -0.083791 9 8 0 -1.797156 1.144085 -0.083937 10 6 0 1.101633 1.365997 0.286015 11 6 0 0.813369 0.705426 1.466472 12 6 0 0.813100 -0.705208 1.466526 13 6 0 1.101130 -1.365953 0.286098 14 6 0 2.082460 -0.778738 -0.706599 15 6 0 2.082521 0.778367 -0.706868 16 1 0 0.963474 2.444385 0.238047 17 1 0 0.372725 1.245361 2.299778 18 1 0 0.372201 -1.244908 2.299848 19 1 0 0.962655 -2.444306 0.238229 20 1 0 3.085949 -1.139621 -0.445872 21 1 0 1.884752 1.171336 -1.712335 22 1 0 1.885104 -1.172027 -1.712014 23 1 0 3.086157 1.139265 -0.446725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547759 0.9995795 0.9278182 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.890370035608 0.000103064870 0.391654495621 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 -4.890370035608 0.000103064870 0.391654495621 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 -4.890370035608 0.000103064870 0.391654495621 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.890370035608 0.000103064870 0.391654495621 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.425357550650 -1.307554865476 -1.679681130963 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 -1.425357550650 -1.307554865476 -1.679681130963 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 -1.425357550650 -1.307554865476 -1.679681130963 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.425357550650 -1.307554865476 -1.679681130963 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.425354609530 1.307625034524 -1.679830004831 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.425354609530 1.307625034524 -1.679830004831 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.425354609530 1.307625034524 -1.679830004831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.425354609530 1.307625034524 -1.679830004831 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -5.399021758704 0.000135150808 2.395103773886 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -5.399021758704 0.000135150808 2.395103773886 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 48 - 50 -5.399021758704 0.000135150808 2.395103773886 0.1100000000D+01 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 51 - 51 -0.843673390284 -2.538812282545 -3.202222606434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 17 S 1 bf 52 - 52 -0.843673390284 -2.538812282545 -3.202222606434 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 18 P 1 bf 53 - 55 -0.843673390284 -2.538812282545 -3.202222606434 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 -0.843639801805 2.538925593341 -3.202295501446 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 -0.843639801805 2.538925593341 -3.202295501446 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 -0.843639801805 2.538925593341 -3.202295501446 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 61 - 61 -6.606104854499 0.000085788381 -0.797779756491 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 62 - 62 -6.606104854499 0.000085788381 -0.797779756491 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 P 1 bf 63 - 65 -6.606104854499 0.000085788381 -0.797779756491 0.1100000000D+01 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 66 - 66 -3.396047360349 -2.161901931705 -0.158341407577 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 O8 Shell 26 SP 3 bf 67 - 70 -3.396047360349 -2.161901931705 -0.158341407577 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 O8 Shell 27 SP 1 bf 71 - 74 -3.396047360349 -2.161901931705 -0.158341407577 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 75 - 80 -3.396047360349 -2.161901931705 -0.158341407577 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 -3.396131740912 2.162007458014 -0.158618439194 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 O9 Shell 30 SP 3 bf 82 - 85 -3.396131740912 2.162007458014 -0.158618439194 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 O9 Shell 31 SP 1 bf 86 - 89 -3.396131740912 2.162007458014 -0.158618439194 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 -3.396131740912 2.162007458014 -0.158618439194 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 96 - 96 2.081783964660 2.581359284731 0.540489155351 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 C10 Shell 34 SP 3 bf 97 - 100 2.081783964660 2.581359284731 0.540489155351 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 C10 Shell 35 SP 1 bf 101 - 104 2.081783964660 2.581359284731 0.540489155351 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 105 - 110 2.081783964660 2.581359284731 0.540489155351 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 111 - 111 1.537044200161 1.333061659848 2.771230030453 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 38 SP 3 bf 112 - 115 1.537044200161 1.333061659848 2.771230030453 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 39 SP 1 bf 116 - 119 1.537044200161 1.333061659848 2.771230030453 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 120 - 125 1.537044200161 1.333061659848 2.771230030453 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 41 S 6 bf 126 - 126 1.536535829063 -1.332650183949 2.771332621308 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 42 SP 3 bf 127 - 130 1.536535829063 -1.332650183949 2.771332621308 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 43 SP 1 bf 131 - 134 1.536535829063 -1.332650183949 2.771332621308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 44 D 1 bf 135 - 140 1.536535829063 -1.332650183949 2.771332621308 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 45 S 6 bf 141 - 141 2.080833247593 -2.581277017928 0.540646441956 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 C13 Shell 46 SP 3 bf 142 - 145 2.080833247593 -2.581277017928 0.540646441956 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 C13 Shell 47 SP 1 bf 146 - 149 2.080833247593 -2.581277017928 0.540646441956 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 48 D 1 bf 150 - 155 2.080833247593 -2.581277017928 0.540646441956 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 49 S 6 bf 156 - 156 3.935278226224 -1.471601081006 -1.335279362417 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 50 SP 3 bf 157 - 160 3.935278226224 -1.471601081006 -1.335279362417 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 51 SP 1 bf 161 - 164 3.935278226224 -1.471601081006 -1.335279362417 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 52 D 1 bf 165 - 170 3.935278226224 -1.471601081006 -1.335279362417 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 53 S 6 bf 171 - 171 3.935394471196 1.470899613654 -1.335786621717 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 54 SP 3 bf 172 - 175 3.935394471196 1.470899613654 -1.335786621717 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 55 SP 1 bf 176 - 179 3.935394471196 1.470899613654 -1.335786621717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 56 D 1 bf 180 - 185 3.935394471196 1.470899613654 -1.335786621717 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 57 S 3 bf 186 - 186 1.820701457016 4.619217828677 0.449843545348 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 58 S 1 bf 187 - 187 1.820701457016 4.619217828677 0.449843545348 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 59 P 1 bf 188 - 190 1.820701457016 4.619217828677 0.449843545348 0.1100000000D+01 0.1000000000D+01 Atom H17 Shell 60 S 3 bf 191 - 191 0.704348764637 2.353390944833 4.345949984327 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 61 S 1 bf 192 - 192 0.704348764637 2.353390944833 4.345949984327 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 62 P 1 bf 193 - 195 0.704348764637 2.353390944833 4.345949984327 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 63 S 3 bf 196 - 196 0.703358357611 -2.352535493572 4.346082096249 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 64 S 1 bf 197 - 197 0.703358357611 -2.352535493572 4.346082096249 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 65 P 1 bf 198 - 200 0.703358357611 -2.352535493572 4.346082096249 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 66 S 3 bf 201 - 201 1.819154391575 -4.619068580072 0.450188012084 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 67 S 1 bf 202 - 202 1.819154391575 -4.619068580072 0.450188012084 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 68 P 1 bf 203 - 205 1.819154391575 -4.619068580072 0.450188012084 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 69 S 3 bf 206 - 206 5.831597582692 -2.153571800304 -0.842575444034 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 70 S 1 bf 207 - 207 5.831597582692 -2.153571800304 -0.842575444034 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 71 P 1 bf 208 - 210 5.831597582692 -2.153571800304 -0.842575444034 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 72 S 3 bf 211 - 211 3.561665046760 2.213505066852 -3.235843332297 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 73 S 1 bf 212 - 212 3.561665046760 2.213505066852 -3.235843332297 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 74 P 1 bf 213 - 215 3.561665046760 2.213505066852 -3.235843332297 0.1100000000D+01 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 3.562329939954 -2.214809229354 -3.235237544055 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 3.562329939954 -2.214809229354 -3.235237544055 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 3.562329939954 -2.214809229354 -3.235237544055 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 5.831990616481 2.152899746861 -0.844188201538 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 5.831990616481 2.152899746861 -0.844188201538 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 5.831990616481 2.152899746861 -0.844188201538 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2958367870 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 2\endo\endo ts 631G.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=329172976. 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) = -500.508383881 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 51 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.22D-10 3.49D-06. 6 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 9.07D-13 1.13D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.16D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16865 -19.16864 -10.28694 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76121 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60759 -0.60664 Alpha occ. eigenvalues -- -0.58523 -0.52829 -0.50016 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45281 -0.45079 -0.43964 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38821 -0.37930 -0.36246 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32860 -0.32225 -0.31697 -0.27481 -0.19686 Alpha occ. eigenvalues -- -0.19095 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08099 0.10834 0.11237 Alpha virt. eigenvalues -- 0.11973 0.13048 0.13363 0.14443 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17139 0.17500 0.17940 0.19728 Alpha virt. eigenvalues -- 0.20329 0.21187 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32649 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46834 0.47946 0.48359 0.50197 0.52860 Alpha virt. eigenvalues -- 0.53151 0.54532 0.56818 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67849 0.68523 0.71908 0.73180 0.73722 Alpha virt. eigenvalues -- 0.75663 0.79309 0.80002 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83240 0.83401 0.84294 0.84680 0.86691 Alpha virt. eigenvalues -- 0.86854 0.87827 0.88319 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93422 0.93754 0.96260 0.97251 1.00715 Alpha virt. eigenvalues -- 1.03547 1.05398 1.10863 1.10924 1.12781 Alpha virt. eigenvalues -- 1.13935 1.17505 1.18894 1.24360 1.26862 Alpha virt. eigenvalues -- 1.29169 1.29973 1.35116 1.35528 1.39206 Alpha virt. eigenvalues -- 1.41889 1.43946 1.46727 1.52510 1.53448 Alpha virt. eigenvalues -- 1.58716 1.61231 1.63172 1.67226 1.69163 Alpha virt. eigenvalues -- 1.69284 1.72604 1.75016 1.82863 1.84220 Alpha virt. eigenvalues -- 1.84838 1.87496 1.87889 1.89314 1.89465 Alpha virt. eigenvalues -- 1.92897 1.92922 1.94403 1.94936 1.96438 Alpha virt. eigenvalues -- 1.97912 2.00675 2.00979 2.04420 2.04462 Alpha virt. eigenvalues -- 2.05550 2.08383 2.10160 2.14055 2.17036 Alpha virt. eigenvalues -- 2.17826 2.24472 2.24963 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29987 2.32020 2.33739 2.36659 2.37548 Alpha virt. eigenvalues -- 2.38346 2.41931 2.42922 2.45239 2.45488 Alpha virt. eigenvalues -- 2.47736 2.48478 2.49922 2.53076 2.54298 Alpha virt. eigenvalues -- 2.55450 2.55600 2.58406 2.59136 2.59525 Alpha virt. eigenvalues -- 2.61308 2.62672 2.65634 2.70685 2.73182 Alpha virt. eigenvalues -- 2.74072 2.74483 2.76870 2.77474 2.77828 Alpha virt. eigenvalues -- 2.78807 2.85037 2.86851 2.89115 2.92679 Alpha virt. eigenvalues -- 2.96295 2.98242 3.05996 3.08745 3.13861 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25493 3.27216 3.28327 Alpha virt. eigenvalues -- 3.33205 3.35736 3.40858 3.41620 3.46804 Alpha virt. eigenvalues -- 3.54318 3.64618 3.76095 4.06085 4.19339 Alpha virt. eigenvalues -- 4.25317 4.38480 4.40769 4.48634 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69344 4.78010 5.04303 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16865 -19.16864 -10.28694 -10.23783 -10.23722 1 1 C 1S 0.00001 0.00002 0.99305 0.00002 0.00000 2 2S 0.00015 0.00029 0.04854 -0.00057 0.00000 3 2PX 0.00011 0.00021 0.00091 0.00014 0.00000 4 2PY 0.00039 -0.00020 0.00000 0.00000 -0.00006 5 2PZ -0.00003 -0.00005 -0.00039 0.00000 0.00000 6 3S -0.00122 -0.00237 -0.01344 0.00284 0.00000 7 3PX -0.00037 -0.00072 -0.00029 0.00140 0.00000 8 3PY -0.00101 0.00052 0.00000 0.00000 -0.00006 9 3PZ 0.00005 0.00009 0.00048 -0.00123 0.00000 10 4XX 0.00009 0.00017 -0.00866 0.00016 0.00000 11 4YY 0.00018 0.00034 -0.00871 0.00004 0.00000 12 4ZZ 0.00005 0.00010 -0.00871 -0.00004 0.00000 13 4XY 0.00017 -0.00009 0.00000 0.00000 0.00004 14 4XZ -0.00002 -0.00003 -0.00007 -0.00015 0.00000 15 4YZ -0.00005 0.00003 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70324 -0.70120 17 2S -0.00001 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0.00711 156 14 C 1S 1.99227 157 2S 0.68618 158 2PX 0.70621 159 2PY 0.68370 160 2PZ 0.70753 161 3S 0.57359 162 3PX 0.29140 163 3PY 0.25754 164 3PZ 0.28568 165 4XX -0.00591 166 4YY -0.00427 167 4ZZ -0.00581 168 4XY 0.00671 169 4XZ 0.00532 170 4YZ 0.00702 171 15 C 1S 1.99227 172 2S 0.68618 173 2PX 0.70622 174 2PY 0.68370 175 2PZ 0.70751 176 3S 0.57360 177 3PX 0.29142 178 3PY 0.25752 179 3PZ 0.28568 180 4XX -0.00591 181 4YY -0.00427 182 4ZZ -0.00581 183 4XY 0.00671 184 4XZ 0.00532 185 4YZ 0.00702 186 16 H 1S 0.53782 187 2S 0.36761 188 3PX 0.00279 189 3PY 0.00785 190 3PZ 0.00214 191 17 H 1S 0.53810 192 2S 0.36933 193 3PX 0.00385 194 3PY 0.00353 195 3PZ 0.00561 196 18 H 1S 0.53809 197 2S 0.36933 198 3PX 0.00385 199 3PY 0.00353 200 3PZ 0.00561 201 19 H 1S 0.53782 202 2S 0.36760 203 3PX 0.00279 204 3PY 0.00785 205 3PZ 0.00214 206 20 H 1S 0.53340 207 2S 0.34684 208 3PX 0.00652 209 3PY 0.00279 210 3PZ 0.00275 211 21 H 1S 0.53739 212 2S 0.36440 213 3PX 0.00258 214 3PY 0.00281 215 3PZ 0.00646 216 22 H 1S 0.53739 217 2S 0.36439 218 3PX 0.00258 219 3PY 0.00281 220 3PZ 0.00646 221 23 H 1S 0.53340 222 2S 0.34685 223 3PX 0.00652 224 3PY 0.00279 225 3PZ 0.00274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.533686 -0.060600 -0.060605 0.379875 0.005297 0.005298 2 C -0.060600 4.863980 0.509222 0.004917 0.375793 -0.044836 3 C -0.060605 0.509222 4.863916 0.004917 -0.044839 0.375790 4 H 0.379875 0.004917 0.004917 0.635365 -0.000319 -0.000319 5 H 0.005297 0.375793 -0.044839 -0.000319 0.596170 -0.000350 6 H 0.005298 -0.044836 0.375790 -0.000319 -0.000350 0.596148 7 H 0.354440 0.004740 0.004742 -0.069582 0.000719 0.000719 8 O 0.265479 0.229472 -0.041713 -0.033597 -0.033541 0.002104 9 O 0.265496 -0.041718 0.229494 -0.033593 0.002105 -0.033542 10 C 0.001017 -0.006193 0.111967 0.000221 0.001523 -0.024660 11 C 0.002104 -0.027196 -0.014373 -0.000029 0.001154 -0.000235 12 C 0.002106 -0.014403 -0.027213 -0.000030 -0.000233 0.001155 13 C 0.001018 0.112000 -0.006198 0.000221 -0.024677 0.001523 14 C 0.000009 -0.016321 -0.008330 -0.000003 -0.002764 0.000207 15 C 0.000009 -0.008326 -0.016295 -0.000003 0.000205 -0.002768 16 H -0.000070 0.001022 -0.008889 0.000004 -0.000047 -0.000275 17 H 0.000110 0.000268 -0.000075 0.000092 0.000012 -0.000106 18 H 0.000110 -0.000077 0.000268 0.000092 -0.000106 0.000012 19 H -0.000071 -0.008899 0.001024 0.000004 -0.000278 -0.000047 20 H 0.000000 0.002053 0.000406 0.000000 -0.000261 0.000013 21 H -0.000011 0.000505 -0.005768 -0.000001 -0.000489 0.007395 22 H -0.000011 -0.005761 0.000505 -0.000001 0.007391 -0.000488 23 H 0.000000 0.000407 0.002052 0.000000 0.000013 -0.000261 7 8 9 10 11 12 1 C 0.354440 0.265479 0.265496 0.001017 0.002104 0.002106 2 C 0.004740 0.229472 -0.041718 -0.006193 -0.027196 -0.014403 3 C 0.004742 -0.041713 0.229494 0.111967 -0.014373 -0.027213 4 H -0.069582 -0.033597 -0.033593 0.000221 -0.000029 -0.000030 5 H 0.000719 -0.033541 0.002105 0.001523 0.001154 -0.000233 6 H 0.000719 0.002104 -0.033542 -0.024660 -0.000235 0.001155 7 H 0.717132 -0.050007 -0.050019 -0.000104 0.000171 0.000171 8 O -0.050007 8.217418 -0.045911 -0.000026 0.002490 0.001431 9 O -0.050019 -0.045911 8.217360 -0.020547 0.001430 0.002494 10 C -0.000104 -0.000026 -0.020547 4.967442 0.559900 -0.045033 11 C 0.000171 0.002490 0.001430 0.559900 4.818079 0.515928 12 C 0.000171 0.001431 0.002494 -0.045033 0.515928 4.818181 13 C -0.000104 -0.020572 -0.000027 -0.024129 -0.045032 0.559856 14 C 0.000004 0.000341 0.000182 -0.037165 -0.028523 -0.029263 15 C 0.000003 0.000181 0.000339 0.370098 -0.029268 -0.028530 16 H 0.000000 -0.000014 0.000674 0.372389 -0.037075 0.007073 17 H 0.000002 -0.000014 0.000501 -0.047151 0.376924 -0.048276 18 H 0.000002 0.000502 -0.000014 0.005744 -0.048273 0.376926 19 H 0.000000 0.000675 -0.000014 0.000183 0.007073 -0.037075 20 H 0.000000 -0.000026 -0.000001 0.002361 0.001869 -0.005957 21 H 0.000001 -0.000005 0.000147 -0.037320 0.003700 0.000902 22 H 0.000001 0.000146 -0.000005 0.001762 0.000902 0.003702 23 H 0.000000 -0.000001 -0.000026 -0.035076 -0.005950 0.001866 13 14 15 16 17 18 1 C 0.001018 0.000009 0.000009 -0.000070 0.000110 0.000110 2 C 0.112000 -0.016321 -0.008326 0.001022 0.000268 -0.000077 3 C -0.006198 -0.008330 -0.016295 -0.008889 -0.000075 0.000268 4 H 0.000221 -0.000003 -0.000003 0.000004 0.000092 0.000092 5 H -0.024677 -0.002764 0.000205 -0.000047 0.000012 -0.000106 6 H 0.001523 0.000207 -0.002768 -0.000275 -0.000106 0.000012 7 H -0.000104 0.000004 0.000003 0.000000 0.000002 0.000002 8 O -0.020572 0.000341 0.000181 -0.000014 -0.000014 0.000502 9 O -0.000027 0.000182 0.000339 0.000674 0.000501 -0.000014 10 C -0.024129 -0.037165 0.370098 0.372389 -0.047151 0.005744 11 C -0.045032 -0.028523 -0.029268 -0.037075 0.376924 -0.048273 12 C 0.559856 -0.029263 -0.028530 0.007073 -0.048276 0.376926 13 C 4.967532 0.370070 -0.037157 0.000183 0.005745 -0.047151 14 C 0.370070 4.967729 0.332941 0.005274 -0.000059 0.005447 15 C -0.037157 0.332941 4.967703 -0.051645 0.005447 -0.000059 16 H 0.000183 0.005274 -0.051645 0.641152 -0.008520 -0.000153 17 H 0.005745 -0.000059 0.005447 -0.008520 0.643519 -0.007616 18 H -0.047151 0.005447 -0.000059 -0.000153 -0.007616 0.643512 19 H 0.372389 -0.051642 0.005274 -0.000004 -0.000153 -0.008519 20 H -0.035075 0.378316 -0.035254 -0.000116 -0.000002 -0.000057 21 H 0.001758 -0.029229 0.365182 -0.001710 -0.000195 0.000016 22 H -0.037313 0.365189 -0.029232 -0.000169 0.000016 -0.000195 23 H 0.002365 -0.035255 0.378316 -0.000864 -0.000057 -0.000001 19 20 21 22 23 1 C -0.000071 0.000000 -0.000011 -0.000011 0.000000 2 C -0.008899 0.002053 0.000505 -0.005761 0.000407 3 C 0.001024 0.000406 -0.005768 0.000505 0.002052 4 H 0.000004 0.000000 -0.000001 -0.000001 0.000000 5 H -0.000278 -0.000261 -0.000489 0.007391 0.000013 6 H -0.000047 0.000013 0.007395 -0.000488 -0.000261 7 H 0.000000 0.000000 0.000001 0.000001 0.000000 8 O 0.000675 -0.000026 -0.000005 0.000146 -0.000001 9 O -0.000014 -0.000001 0.000147 -0.000005 -0.000026 10 C 0.000183 0.002361 -0.037320 0.001762 -0.035076 11 C 0.007073 0.001869 0.003700 0.000902 -0.005950 12 C -0.037075 -0.005957 0.000902 0.003702 0.001866 13 C 0.372389 -0.035075 0.001758 -0.037313 0.002365 14 C -0.051642 0.378316 -0.029229 0.365189 -0.035255 15 C 0.005274 -0.035254 0.365182 -0.029232 0.378316 16 H -0.000004 -0.000116 -0.001710 -0.000169 -0.000864 17 H -0.000153 -0.000002 -0.000195 0.000016 -0.000057 18 H -0.008519 -0.000057 0.000016 -0.000195 -0.000001 19 H 0.641147 -0.000862 -0.000169 -0.001713 -0.000116 20 H -0.000862 0.635973 0.004891 -0.043605 -0.012370 21 H -0.000169 0.004891 0.660581 -0.012933 -0.043611 22 H -0.001713 -0.043605 -0.012933 0.660558 0.004888 23 H -0.000116 -0.012370 -0.043611 0.004888 0.635984 Mulliken charges: 1 1 C 0.305315 2 C 0.129948 3 C 0.129996 4 H 0.111768 5 H 0.117520 6 H 0.117522 7 H 0.086969 8 O -0.494814 9 O -0.494803 10 C -0.117203 11 C -0.055771 12 C -0.055779 13 C -0.117226 14 C -0.187153 15 C -0.187163 16 H 0.081780 17 H 0.079588 18 H 0.079588 19 H 0.081793 20 H 0.107703 21 H 0.086363 22 H 0.086364 23 H 0.107694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504052 2 C 0.247468 3 C 0.247519 8 O -0.494814 9 O -0.494803 10 C -0.035423 11 C 0.023817 12 C 0.023809 13 C -0.035433 14 C 0.006914 15 C 0.006893 APT charges: 1 1 C 0.807123 2 C 0.310083 3 C 0.310179 4 H -0.050777 5 H 0.011977 6 H 0.011966 7 H -0.126125 8 O -0.645819 9 O -0.645918 10 C 0.094521 11 C -0.069926 12 C -0.070090 13 C 0.094609 14 C 0.091087 15 C 0.091094 16 H -0.021808 17 H 0.009615 18 H 0.009617 19 H -0.021793 20 H -0.050455 21 H -0.044356 22 H -0.044353 23 H -0.050450 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.630221 2 C 0.322060 3 C 0.322145 8 O -0.645819 9 O -0.645918 10 C 0.072713 11 C -0.060312 12 C -0.060473 13 C 0.072815 14 C -0.003720 15 C -0.003712 Electronic spatial extent (au): = 1484.4714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1343 Y= 0.0001 Z= -1.0827 Tot= 1.0910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4494 YY= -66.3476 ZZ= -62.1799 XY= 0.0003 XZ= -2.8307 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5428 YY= -2.3553 ZZ= 1.8124 XY= 0.0003 XZ= -2.8307 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8754 YYY= 0.0009 ZZZ= -0.9545 XYY= 4.1257 XXY= 0.0008 XXZ= 0.4498 XZZ= -10.9235 YZZ= 0.0015 YYZ= -2.7878 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.7980 YYYY= -453.9180 ZZZZ= -375.2863 XXXY= -0.0033 XXXZ= -18.8792 YYYX= 0.0043 YYYZ= 0.0007 ZZZX= -10.4199 ZZZY= 0.0024 XXYY= -281.2417 XXZZ= -254.8794 YYZZ= -134.6202 XXYZ= -0.0009 YYXZ= -1.2655 ZZXY= 0.0004 N-N= 6.492958367870D+02 E-N=-2.463748484840D+03 KE= 4.958947000012D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168646 29.026227 2 O -19.168639 29.026426 3 O -10.286943 15.888969 4 O -10.237826 15.881348 5 O -10.237221 15.892870 6 O -10.186000 15.882232 7 O -10.185831 15.888493 8 O -10.185287 15.892379 9 O -10.185273 15.885640 10 O -10.169312 15.876962 11 O -10.168820 15.886701 12 O -1.102317 2.293178 13 O -1.006616 2.786093 14 O -0.831090 1.397124 15 O -0.761213 1.736977 16 O -0.736252 1.479451 17 O -0.730187 1.516982 18 O -0.641481 1.873014 19 O -0.607586 1.686374 20 O -0.606644 1.522768 21 O -0.585230 1.409149 22 O -0.528293 1.343764 23 O -0.500155 1.235728 24 O -0.494166 0.985890 25 O -0.470208 1.375213 26 O -0.452808 1.138827 27 O -0.450786 1.552699 28 O -0.439644 1.445106 29 O -0.408826 1.373797 30 O -0.396871 1.221347 31 O -0.388215 1.326787 32 O -0.379298 1.735330 33 O -0.362464 1.610951 34 O -0.351012 2.007010 35 O -0.345855 1.369650 36 O -0.328598 2.072569 37 O -0.322250 1.467077 38 O -0.316971 1.375517 39 O -0.274814 1.485796 40 O -0.196858 1.364883 41 O -0.190945 1.730054 42 V -0.005200 1.487556 43 V 0.014629 1.606521 44 V 0.080988 0.916318 45 V 0.108339 1.696278 46 V 0.112373 1.189475 47 V 0.119726 0.933931 48 V 0.130478 1.026776 49 V 0.133628 1.176729 50 V 0.144433 1.764248 51 V 0.154327 1.482264 52 V 0.169339 1.329845 53 V 0.171392 1.174561 54 V 0.175004 1.491695 55 V 0.179400 1.648042 56 V 0.197282 1.279543 57 V 0.203287 1.209711 58 V 0.211866 2.232064 59 V 0.242209 1.370388 60 V 0.242295 1.417671 61 V 0.247980 1.298543 62 V 0.304655 1.654472 63 V 0.315374 1.455479 64 V 0.326494 1.786052 65 V 0.374445 2.399243 66 V 0.432949 1.965973 67 V 0.468336 1.801677 68 V 0.479458 1.845855 69 V 0.483592 1.696993 70 V 0.501974 1.973297 71 V 0.528600 2.055014 72 V 0.531511 2.123092 73 V 0.545319 2.658188 74 V 0.568183 2.009647 75 V 0.571703 2.111107 76 V 0.574414 1.878471 77 V 0.579851 2.302195 78 V 0.604810 2.032130 79 V 0.617120 1.909322 80 V 0.643111 2.544369 81 V 0.649916 2.596747 82 V 0.678491 2.400262 83 V 0.685228 2.202126 84 V 0.719083 2.403499 85 V 0.731800 2.492641 86 V 0.737222 2.069647 87 V 0.756627 2.595025 88 V 0.793086 2.648150 89 V 0.800023 2.447516 90 V 0.812044 2.574694 91 V 0.825479 2.484830 92 V 0.832403 2.418656 93 V 0.834008 2.608102 94 V 0.842941 2.338785 95 V 0.846804 2.592542 96 V 0.866907 2.402492 97 V 0.868540 2.574898 98 V 0.878265 2.663494 99 V 0.883186 2.364776 100 V 0.885872 2.455725 101 V 0.903838 2.566488 102 V 0.934219 2.494658 103 V 0.937536 2.627645 104 V 0.962598 2.425795 105 V 0.972508 2.799911 106 V 1.007153 2.574678 107 V 1.035466 2.338616 108 V 1.053981 2.686061 109 V 1.108628 2.439759 110 V 1.109241 2.614579 111 V 1.127810 2.503965 112 V 1.139347 2.849820 113 V 1.175047 2.704204 114 V 1.188944 2.358058 115 V 1.243596 2.394376 116 V 1.268616 2.651394 117 V 1.291688 2.452902 118 V 1.299734 2.985966 119 V 1.351160 2.490828 120 V 1.355282 2.457179 121 V 1.392055 2.506899 122 V 1.418894 2.577539 123 V 1.439460 2.598904 124 V 1.467266 2.603716 125 V 1.525102 2.817905 126 V 1.534482 2.746176 127 V 1.587155 2.711178 128 V 1.612307 2.746551 129 V 1.631721 2.760245 130 V 1.672264 2.689926 131 V 1.691635 2.728284 132 V 1.692842 2.837361 133 V 1.726036 3.018156 134 V 1.750164 2.893317 135 V 1.828628 3.038913 136 V 1.842203 3.113427 137 V 1.848379 3.109055 138 V 1.874964 3.087984 139 V 1.878892 3.123708 140 V 1.893141 3.191562 141 V 1.894646 3.092101 142 V 1.928973 3.060489 143 V 1.929220 3.274169 144 V 1.944030 3.356985 145 V 1.949359 3.788412 146 V 1.964384 3.320653 147 V 1.979121 3.229066 148 V 2.006754 3.316057 149 V 2.009791 3.273771 150 V 2.044196 3.267714 151 V 2.044616 3.196821 152 V 2.055496 3.261124 153 V 2.083826 3.244534 154 V 2.101599 3.397202 155 V 2.140548 3.307217 156 V 2.170357 3.341023 157 V 2.178262 3.509364 158 V 2.244725 3.494251 159 V 2.249626 3.395919 160 V 2.263735 3.201243 161 V 2.276991 3.444379 162 V 2.299874 3.589970 163 V 2.320204 3.622419 164 V 2.337386 3.579443 165 V 2.366593 3.509831 166 V 2.375483 3.514840 167 V 2.383465 3.645414 168 V 2.419314 3.546164 169 V 2.429220 3.603226 170 V 2.452390 3.675910 171 V 2.454878 3.503456 172 V 2.477363 3.674524 173 V 2.484775 3.736745 174 V 2.499224 3.522353 175 V 2.530759 3.789690 176 V 2.542981 3.702033 177 V 2.554500 3.743889 178 V 2.555997 3.726711 179 V 2.584064 3.741647 180 V 2.591358 3.877956 181 V 2.595248 3.655163 182 V 2.613082 3.790484 183 V 2.626723 3.924577 184 V 2.656336 3.980275 185 V 2.706846 3.819903 186 V 2.731822 4.060903 187 V 2.740717 3.977390 188 V 2.744828 4.004508 189 V 2.768701 3.984252 190 V 2.774741 3.823995 191 V 2.778282 4.075478 192 V 2.788072 4.224825 193 V 2.850371 4.226781 194 V 2.868511 4.589796 195 V 2.891152 4.105127 196 V 2.926793 4.213342 197 V 2.962954 4.313964 198 V 2.982424 4.342998 199 V 3.059958 4.618642 200 V 3.087447 4.566585 201 V 3.138608 4.927117 202 V 3.232516 4.930040 203 V 3.242779 5.004739 204 V 3.254932 4.780691 205 V 3.272161 5.059029 206 V 3.283269 5.042599 207 V 3.332054 5.049453 208 V 3.357359 5.092886 209 V 3.408575 5.023672 210 V 3.416201 5.059506 211 V 3.468037 5.253447 212 V 3.543185 5.190228 213 V 3.646178 5.823419 214 V 3.760947 5.663613 215 V 4.060853 10.844958 216 V 4.193391 10.096157 217 V 4.253173 10.755195 218 V 4.384796 10.037612 219 V 4.407690 10.112870 220 V 4.486341 10.199776 221 V 4.505338 9.840236 222 V 4.582552 10.331110 223 V 4.693444 10.338299 224 V 4.780096 10.414928 225 V 5.043030 11.564100 Total kinetic energy from orbitals= 4.958947000012D+02 Exact polarizability: 114.276 0.002 96.972 1.759 -0.001 95.987 Approx polarizability: 164.570 0.005 178.092 17.132 -0.007 168.040 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 --- -523.0399 -5.8453 -4.5627 -4.5252 0.0007 0.0011 Low frequencies --- 0.0013 66.2303 109.7750 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1696446 6.5681865 5.5533781 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 -- -523.0399 66.2207 109.7743 Red. masses -- 7.0510 3.4198 2.2789 Frc consts -- 1.1365 0.0088 0.0162 IR Inten -- 0.5174 0.3249 1.3426 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.11 0.00 0.13 0.00 0.24 2 6 0.28 -0.10 0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 3 6 0.28 0.10 0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 4 1 0.03 0.00 -0.01 0.00 0.26 0.00 0.56 0.00 0.35 5 1 -0.21 0.16 -0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 6 1 -0.21 -0.16 -0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 7 1 0.01 0.00 0.01 0.00 0.02 0.00 -0.13 0.00 0.62 8 8 0.01 0.00 -0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 9 8 0.01 0.00 -0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 10 6 -0.28 -0.09 -0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 11 6 -0.01 -0.06 0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 12 6 -0.01 0.06 0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 13 6 -0.28 0.09 -0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 14 6 0.00 0.00 -0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 15 6 0.00 0.00 -0.01 0.02 0.07 0.11 0.02 0.00 0.04 16 1 -0.13 -0.06 -0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 17 1 0.20 0.00 0.10 -0.16 -0.15 0.02 -0.10 0.00 -0.03 18 1 0.20 0.00 0.10 0.16 -0.15 -0.02 -0.10 0.00 -0.03 19 1 -0.13 0.06 -0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 20 1 -0.06 -0.02 0.15 0.01 0.00 -0.33 0.01 0.00 0.08 21 1 0.11 -0.01 -0.03 0.20 0.21 0.13 0.06 0.00 0.03 22 1 0.11 0.01 -0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 23 1 -0.06 0.02 0.15 -0.01 0.00 0.33 0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.9969 162.5547 167.2623 Red. masses -- 4.3910 2.6102 4.6809 Frc consts -- 0.0451 0.0406 0.0772 IR Inten -- 0.0197 0.0413 1.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 0.01 0.00 0.06 0.00 0.00 2 6 -0.07 0.05 -0.07 0.04 0.04 0.03 -0.03 0.00 -0.05 3 6 0.07 0.05 0.07 -0.04 0.04 -0.03 -0.03 0.00 -0.05 4 1 0.00 0.00 0.00 0.00 0.09 0.00 -0.19 0.00 -0.07 5 1 0.00 0.04 -0.03 -0.01 0.04 0.01 -0.13 -0.02 -0.08 6 1 0.00 0.04 0.03 0.01 0.04 -0.01 -0.13 0.02 -0.08 7 1 0.00 0.17 0.00 0.00 -0.11 0.00 0.23 0.00 -0.25 8 8 -0.06 0.05 -0.10 0.09 0.05 0.12 0.14 0.02 0.20 9 8 0.06 0.05 0.10 -0.09 0.05 -0.12 0.14 -0.02 0.20 10 6 -0.24 -0.10 -0.12 0.03 -0.02 0.06 -0.03 0.00 -0.08 11 6 -0.08 -0.04 -0.04 0.04 -0.09 0.03 -0.22 0.00 -0.13 12 6 0.08 -0.04 0.04 -0.03 -0.09 -0.03 -0.22 0.00 -0.13 13 6 0.24 -0.10 0.12 -0.03 -0.02 -0.06 -0.03 0.00 -0.08 14 6 0.14 -0.02 0.08 0.11 0.01 0.09 0.08 0.00 0.04 15 6 -0.14 -0.02 -0.08 -0.11 0.01 -0.09 0.08 0.00 0.03 16 1 -0.31 -0.11 -0.16 0.05 -0.02 0.13 -0.03 0.00 -0.10 17 1 -0.13 -0.04 -0.07 0.09 -0.10 0.07 -0.38 0.00 -0.21 18 1 0.13 -0.04 0.07 -0.09 -0.10 -0.07 -0.38 0.00 -0.21 19 1 0.31 -0.11 0.16 -0.05 -0.02 -0.13 -0.03 0.00 -0.10 20 1 0.20 0.19 0.12 0.09 0.18 0.39 0.05 0.00 0.15 21 1 -0.22 -0.16 -0.12 -0.40 -0.13 -0.09 0.18 0.00 0.01 22 1 0.22 -0.16 0.12 0.40 -0.13 0.09 0.19 0.00 0.01 23 1 -0.20 0.19 -0.12 -0.09 0.18 -0.39 0.05 0.00 0.14 7 8 9 A A A Frequencies -- 233.0241 265.3197 391.5662 Red. masses -- 4.1760 4.0962 3.2645 Frc consts -- 0.1336 0.1699 0.2949 IR Inten -- 0.0764 0.7657 3.5922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.15 0.00 -0.03 -0.04 0.00 0.01 2 6 0.08 0.18 -0.03 0.08 0.01 -0.07 0.10 0.00 0.17 3 6 -0.08 0.18 0.03 0.08 -0.01 -0.07 0.10 0.00 0.17 4 1 0.00 -0.13 0.00 0.10 0.00 -0.05 0.02 0.00 0.02 5 1 0.15 0.25 -0.05 0.13 -0.03 -0.02 0.16 0.03 0.17 6 1 -0.15 0.25 0.05 0.13 0.03 -0.02 0.16 -0.03 0.17 7 1 0.00 -0.27 0.00 0.18 0.00 -0.08 -0.08 0.00 0.07 8 8 0.20 0.05 0.04 0.16 0.00 0.00 -0.05 -0.01 -0.04 9 8 -0.20 0.05 -0.04 0.16 0.00 0.00 -0.05 0.01 -0.04 10 6 -0.07 -0.06 -0.07 -0.05 0.01 0.09 0.14 0.01 0.04 11 6 -0.05 0.01 -0.03 -0.05 0.01 0.08 -0.16 -0.01 -0.05 12 6 0.05 0.01 0.03 -0.05 -0.01 0.08 -0.16 0.01 -0.05 13 6 0.07 -0.06 0.07 -0.05 -0.01 0.09 0.14 -0.01 0.04 14 6 -0.05 -0.12 -0.06 -0.24 0.00 -0.07 0.01 0.01 -0.10 15 6 0.05 -0.12 0.06 -0.24 0.00 -0.07 0.01 -0.01 -0.10 16 1 -0.01 -0.05 -0.13 -0.06 0.01 0.11 0.25 0.03 0.08 17 1 -0.08 0.03 -0.06 -0.01 0.01 0.09 -0.33 0.02 -0.16 18 1 0.08 0.03 0.06 -0.01 -0.01 0.09 -0.33 -0.02 -0.16 19 1 0.01 -0.05 0.13 -0.06 -0.01 0.11 0.25 -0.03 0.08 20 1 -0.02 -0.21 -0.29 -0.18 0.01 -0.29 0.06 -0.02 -0.30 21 1 0.28 -0.05 0.04 -0.43 0.00 -0.03 -0.18 -0.01 -0.06 22 1 -0.28 -0.05 -0.04 -0.43 0.00 -0.03 -0.18 0.01 -0.06 23 1 0.02 -0.21 0.29 -0.18 -0.01 -0.29 0.06 0.02 -0.30 10 11 12 A A A Frequencies -- 527.8932 548.8418 582.5904 Red. masses -- 3.2737 5.4727 3.7750 Frc consts -- 0.5375 0.9713 0.7549 IR Inten -- 2.8724 0.0041 1.3005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 2 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 0.20 0.01 0.22 3 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 4 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 5 1 -0.05 -0.05 -0.03 0.00 -0.04 0.03 0.36 -0.06 0.34 6 1 0.05 -0.05 0.03 0.00 -0.04 -0.03 -0.36 -0.06 -0.34 7 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 8 8 0.03 -0.01 0.05 -0.02 -0.01 0.00 -0.04 0.01 -0.09 9 8 -0.03 -0.01 -0.05 0.02 -0.01 0.00 0.04 0.01 0.09 10 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.03 11 6 0.23 0.03 0.08 -0.07 0.18 0.20 0.12 -0.03 0.03 12 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.03 13 6 0.09 -0.02 0.05 0.08 0.06 -0.16 0.07 -0.03 0.03 14 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 15 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 16 1 0.04 0.00 0.02 0.09 0.07 -0.10 -0.04 -0.03 0.02 17 1 0.52 0.08 0.20 -0.04 0.02 0.32 0.27 -0.01 0.09 18 1 -0.52 0.08 -0.20 0.04 0.02 -0.32 -0.27 -0.01 -0.09 19 1 -0.04 0.00 -0.02 -0.09 0.07 0.10 0.04 -0.03 -0.02 20 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.07 0.02 -0.16 21 1 0.14 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 22 1 -0.14 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 23 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.07 0.02 0.16 13 14 15 A A A Frequencies -- 596.8567 701.2105 744.3288 Red. masses -- 5.4456 1.1727 6.5361 Frc consts -- 1.1430 0.3397 2.1335 IR Inten -- 2.3491 18.3916 1.4509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.07 2 6 0.06 0.02 0.08 -0.01 0.02 0.02 0.11 0.03 -0.07 3 6 0.06 -0.02 0.08 -0.01 -0.02 0.02 0.11 -0.03 -0.07 4 1 0.02 0.00 0.00 0.01 0.00 -0.01 -0.08 0.00 0.12 5 1 0.21 0.01 0.16 0.26 -0.07 0.20 -0.01 -0.27 0.13 6 1 0.21 -0.01 0.16 0.26 0.07 0.21 -0.01 0.27 0.13 7 1 0.00 0.00 0.01 0.03 0.00 -0.02 -0.38 0.00 0.27 8 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 0.39 0.01 9 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 -0.39 0.01 10 6 -0.02 0.32 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.00 11 6 0.08 0.03 -0.22 0.05 0.01 0.01 0.03 0.00 0.01 12 6 0.07 -0.03 -0.22 0.05 -0.01 0.01 0.03 0.00 0.01 13 6 -0.02 -0.32 -0.01 -0.01 0.04 -0.01 0.00 -0.01 0.00 14 6 -0.13 -0.05 0.13 0.00 -0.01 0.00 0.00 -0.01 0.01 15 6 -0.13 0.05 0.13 0.00 0.01 0.00 0.00 0.01 0.01 16 1 -0.08 0.31 0.01 -0.40 -0.10 -0.21 -0.17 -0.02 -0.07 17 1 0.03 -0.21 -0.08 -0.37 -0.03 -0.18 -0.20 -0.05 -0.09 18 1 0.03 0.21 -0.08 -0.37 0.03 -0.18 -0.20 0.05 -0.09 19 1 -0.08 -0.31 0.01 -0.40 0.10 -0.21 -0.17 0.02 -0.07 20 1 -0.09 0.10 0.21 0.00 0.00 0.01 0.01 -0.03 -0.06 21 1 0.09 -0.04 0.05 0.00 0.02 0.00 -0.06 -0.03 0.01 22 1 0.09 0.04 0.05 0.00 -0.02 0.00 -0.06 0.03 0.01 23 1 -0.09 -0.10 0.21 0.00 0.00 0.01 0.01 0.03 -0.06 16 17 18 A A A Frequencies -- 777.7423 816.5210 817.6003 Red. masses -- 1.1463 1.5047 1.6576 Frc consts -- 0.4085 0.5911 0.6529 IR Inten -- 15.5506 26.6949 0.3070 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 -0.01 0.00 2 6 -0.01 0.02 0.00 0.11 -0.06 -0.02 -0.06 0.06 0.02 3 6 -0.01 -0.02 0.00 -0.11 -0.06 0.02 0.06 0.06 -0.02 4 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.00 5 1 0.37 -0.18 0.33 -0.38 0.20 -0.44 0.13 -0.04 0.19 6 1 0.37 0.18 0.33 0.37 0.20 0.44 -0.13 -0.04 -0.19 7 1 0.01 0.00 0.00 0.00 0.11 0.00 0.00 -0.03 0.00 8 8 0.00 0.01 0.00 -0.02 0.01 0.01 -0.03 -0.04 0.02 9 8 0.00 -0.01 0.00 0.02 0.02 -0.01 0.03 -0.04 -0.02 10 6 -0.01 -0.04 -0.01 -0.02 0.02 -0.02 -0.03 0.06 -0.01 11 6 -0.04 0.00 -0.02 -0.01 -0.01 -0.05 -0.07 -0.04 -0.07 12 6 -0.04 0.00 -0.02 0.01 -0.01 0.05 0.07 -0.04 0.07 13 6 -0.01 0.04 -0.01 0.02 0.02 0.02 0.03 0.06 0.01 14 6 -0.02 0.02 -0.03 0.05 -0.01 -0.01 0.04 -0.02 0.01 15 6 -0.02 -0.02 -0.03 -0.05 -0.01 0.01 -0.05 -0.02 -0.01 16 1 0.12 -0.02 0.04 0.12 0.04 0.07 0.48 0.14 0.29 17 1 0.28 0.08 0.09 0.20 0.05 0.02 0.22 -0.01 0.06 18 1 0.28 -0.08 0.09 -0.20 0.05 -0.02 -0.22 -0.01 -0.06 19 1 0.12 0.02 0.04 -0.12 0.04 -0.07 -0.48 0.14 -0.29 20 1 -0.05 0.11 0.20 0.10 0.01 -0.15 0.08 -0.02 -0.11 21 1 0.20 0.11 -0.02 0.09 0.01 -0.01 0.08 -0.03 -0.04 22 1 0.20 -0.11 -0.02 -0.09 0.02 0.01 -0.08 -0.03 0.04 23 1 -0.05 -0.11 0.21 -0.09 0.02 0.15 -0.08 -0.02 0.11 19 20 21 A A A Frequencies -- 833.5601 845.7686 866.0448 Red. masses -- 1.7081 1.8833 3.8539 Frc consts -- 0.6993 0.7937 1.7031 IR Inten -- 1.0432 1.4221 11.2079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 2 6 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.20 0.10 3 6 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.20 -0.10 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 5 1 -0.13 0.08 -0.12 -0.17 0.10 -0.16 -0.31 0.38 -0.15 6 1 -0.13 -0.07 -0.12 -0.17 -0.10 -0.15 0.31 0.38 0.15 7 1 -0.01 0.00 0.01 -0.02 0.00 0.01 0.00 0.03 0.00 8 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.15 -0.13 0.10 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.15 -0.13 -0.10 10 6 0.00 0.06 0.05 0.07 -0.08 -0.02 -0.01 -0.03 0.00 11 6 -0.01 0.00 0.06 0.05 -0.01 -0.02 0.04 0.01 0.03 12 6 -0.01 0.00 0.06 0.05 0.01 -0.02 -0.04 0.01 -0.03 13 6 0.00 -0.06 0.05 0.07 0.08 -0.02 0.01 -0.03 0.00 14 6 0.00 -0.10 -0.12 -0.12 0.10 0.04 -0.01 0.01 -0.01 15 6 0.00 0.10 -0.12 -0.12 -0.10 0.04 0.01 0.00 0.01 16 1 -0.12 0.05 0.11 0.26 -0.06 -0.03 -0.22 -0.06 -0.12 17 1 -0.13 -0.02 0.01 -0.26 0.02 -0.20 -0.15 -0.01 -0.05 18 1 -0.13 0.02 0.01 -0.26 -0.02 -0.20 0.15 -0.01 0.05 19 1 -0.12 -0.05 0.11 0.26 0.06 -0.03 0.22 -0.06 0.12 20 1 0.02 0.22 0.24 -0.11 0.30 0.28 -0.03 0.01 0.05 21 1 0.34 0.40 -0.06 0.14 0.10 0.07 -0.03 0.00 0.01 22 1 0.34 -0.40 -0.06 0.14 -0.10 0.07 0.03 0.00 -0.01 23 1 0.02 -0.22 0.24 -0.11 -0.30 0.28 0.03 0.01 -0.05 22 23 24 A A A Frequencies -- 923.1122 959.7950 960.8254 Red. masses -- 2.1410 1.2919 1.7757 Frc consts -- 1.0749 0.7012 0.9658 IR Inten -- 0.7701 0.1624 0.7492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 2 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 3 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 4 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 5 1 -0.05 0.03 -0.07 0.08 -0.16 0.12 0.04 -0.01 0.00 6 1 0.05 0.03 0.07 0.08 0.16 0.12 -0.04 -0.01 0.00 7 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 8 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 9 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 10 6 -0.08 0.13 0.03 -0.07 0.00 -0.01 -0.01 0.10 0.00 11 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 0.13 -0.04 -0.03 12 6 0.02 -0.04 -0.05 0.06 0.02 0.01 -0.12 -0.04 0.03 13 6 0.08 0.13 -0.03 -0.07 0.00 -0.01 0.01 0.10 0.00 14 6 -0.10 -0.04 0.10 0.02 -0.03 -0.01 0.07 -0.04 -0.01 15 6 0.10 -0.04 -0.10 0.02 0.04 -0.01 -0.07 -0.04 0.01 16 1 -0.25 0.12 0.08 0.40 0.08 0.35 0.03 0.11 0.10 17 1 0.09 -0.23 0.24 -0.31 -0.09 -0.13 -0.54 -0.12 -0.32 18 1 -0.09 -0.23 -0.24 -0.32 0.09 -0.14 0.53 -0.12 0.32 19 1 0.25 0.11 -0.08 0.40 -0.08 0.36 -0.03 0.11 -0.10 20 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.09 -0.07 -0.12 21 1 0.22 -0.25 -0.21 -0.01 -0.02 -0.03 0.09 -0.05 -0.02 22 1 -0.22 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.05 0.02 23 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.09 -0.07 0.12 25 26 27 A A A Frequencies -- 970.1252 1007.0445 1015.1483 Red. masses -- 3.5653 1.7363 5.8034 Frc consts -- 1.9770 1.0374 3.5236 IR Inten -- 62.0320 6.5466 2.2619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 -0.02 0.00 0.39 0.00 -0.14 2 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 3 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 4 1 0.00 0.51 0.00 0.00 -0.05 0.00 0.31 0.00 -0.16 5 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 6 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 7 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.21 8 8 0.06 -0.17 0.02 0.00 0.02 0.00 0.00 0.18 -0.07 9 8 -0.06 -0.17 -0.02 0.00 0.02 0.00 0.00 -0.18 -0.07 10 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 11 6 -0.02 0.02 0.02 0.00 0.05 0.10 0.01 0.04 0.03 12 6 0.02 0.02 -0.02 0.00 0.05 -0.10 0.01 -0.04 0.03 13 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 14 6 -0.03 0.01 0.01 -0.06 0.03 0.06 0.02 0.03 -0.02 15 6 0.03 0.01 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 16 1 0.07 -0.03 0.00 0.50 0.01 0.25 0.12 0.05 -0.04 17 1 -0.02 0.02 0.02 -0.34 -0.04 -0.02 -0.08 0.05 -0.02 18 1 0.02 0.02 -0.02 0.34 -0.04 0.02 -0.09 -0.05 -0.02 19 1 -0.07 -0.03 0.00 -0.50 0.01 -0.25 0.12 -0.05 -0.04 20 1 -0.02 0.03 0.02 -0.05 0.04 0.05 -0.01 -0.04 0.02 21 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 22 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 23 1 0.02 0.03 -0.02 0.05 0.04 -0.05 -0.01 0.04 0.02 28 29 30 A A A Frequencies -- 1022.4455 1044.4253 1068.8710 Red. masses -- 2.8215 2.0373 1.8668 Frc consts -- 1.7378 1.3093 1.2566 IR Inten -- 4.5568 5.0417 80.0404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 0.01 2 6 0.02 -0.02 -0.03 0.03 -0.01 -0.01 -0.05 0.10 0.04 3 6 0.02 0.02 -0.03 -0.03 -0.01 0.01 -0.05 -0.10 0.04 4 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.05 5 1 0.05 -0.10 0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 6 1 0.05 0.10 0.04 0.00 0.01 0.03 0.27 -0.52 -0.16 7 1 -0.03 0.00 0.01 0.00 0.04 0.00 -0.20 0.00 0.12 8 8 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.09 0.00 -0.03 9 8 -0.01 0.02 0.01 0.01 0.00 0.00 0.09 0.00 -0.03 10 6 -0.04 0.13 -0.04 -0.08 0.04 -0.04 -0.04 0.00 -0.01 11 6 -0.01 0.12 0.13 0.04 -0.02 -0.06 0.01 0.04 0.01 12 6 -0.01 -0.12 0.13 -0.04 -0.02 0.06 0.01 -0.04 0.01 13 6 -0.04 -0.13 -0.04 0.08 0.04 0.04 -0.04 0.00 -0.01 14 6 0.03 0.15 -0.05 -0.09 -0.01 -0.15 0.01 -0.01 -0.01 15 6 0.03 -0.15 -0.05 0.09 -0.01 0.15 0.01 0.01 -0.01 16 1 0.19 0.16 -0.33 0.12 0.08 0.08 0.14 0.02 0.06 17 1 -0.18 0.10 0.07 0.06 -0.02 -0.05 -0.03 0.10 -0.05 18 1 -0.18 -0.10 0.07 -0.06 -0.02 0.05 -0.03 -0.10 -0.05 19 1 0.19 -0.16 -0.33 -0.12 0.08 -0.08 0.14 -0.03 0.06 20 1 0.04 0.19 -0.05 -0.21 0.05 0.40 -0.05 -0.15 0.04 21 1 0.18 -0.31 -0.14 -0.40 -0.14 0.19 0.03 -0.06 -0.04 22 1 0.18 0.31 -0.14 0.40 -0.14 -0.19 0.03 0.06 -0.04 23 1 0.04 -0.19 -0.05 0.21 0.05 -0.40 -0.05 0.15 0.04 31 32 33 A A A Frequencies -- 1077.9001 1107.4546 1157.9108 Red. masses -- 3.0379 1.7213 1.5083 Frc consts -- 2.0796 1.2438 1.1915 IR Inten -- 1.2377 4.9603 8.3366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 2 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 3 6 0.13 0.00 -0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 4 1 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 5 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 0.07 0.12 -0.06 6 1 0.60 0.07 0.07 -0.05 0.08 0.02 0.07 -0.12 -0.06 7 1 0.00 -0.30 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 8 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 -0.02 0.02 -0.04 9 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 -0.02 -0.02 -0.04 10 6 -0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.10 0.04 0.00 0.00 0.00 12 6 -0.01 0.00 0.01 0.00 -0.10 0.04 0.00 0.00 0.00 13 6 0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 14 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 16 1 -0.02 0.01 0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 17 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 18 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 19 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 20 1 0.00 0.03 0.04 -0.09 -0.24 0.07 -0.01 -0.01 0.01 21 1 -0.02 -0.03 0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 22 1 0.02 -0.03 -0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 23 1 0.00 0.03 -0.04 -0.09 0.24 0.07 -0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1181.6009 1185.4402 1196.5580 Red. masses -- 1.1241 1.1605 2.1776 Frc consts -- 0.9247 0.9608 1.8369 IR Inten -- 43.7503 0.0069 263.4108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.12 0.00 -0.06 2 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.07 0.04 -0.07 3 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.07 -0.04 -0.07 4 1 -0.10 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 -0.04 5 1 0.01 -0.03 0.05 0.03 0.00 0.01 0.38 0.37 -0.22 6 1 0.01 0.03 0.05 -0.03 0.00 -0.01 0.38 -0.38 -0.22 7 1 0.03 0.00 -0.04 0.00 0.01 0.00 0.03 0.00 0.06 8 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.12 0.03 0.09 9 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.12 -0.03 0.09 10 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 12 6 0.00 0.01 0.01 0.00 0.03 0.02 0.00 0.00 0.00 13 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 0.00 0.00 0.00 14 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 15 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 16 1 0.23 0.02 -0.34 -0.24 -0.05 0.49 0.11 0.00 -0.16 17 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.02 -0.18 0.10 18 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.02 0.18 0.10 19 1 0.23 -0.02 -0.34 0.24 -0.05 -0.49 0.11 0.00 -0.15 20 1 0.03 0.01 -0.04 -0.04 -0.10 0.02 -0.05 -0.12 0.04 21 1 -0.14 0.29 0.14 0.02 -0.07 -0.03 -0.03 0.08 0.03 22 1 -0.14 -0.29 0.14 -0.02 -0.07 0.03 -0.03 -0.08 0.03 23 1 0.03 -0.01 -0.04 0.04 -0.10 -0.02 -0.05 0.12 0.04 37 38 39 A A A Frequencies -- 1206.3320 1224.4337 1280.9893 Red. masses -- 1.0780 1.1058 1.0912 Frc consts -- 0.9243 0.9767 1.0549 IR Inten -- 0.3509 2.7777 3.4828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.03 -0.01 0.00 -0.01 -0.01 -0.01 0.01 3 6 -0.02 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 4 1 0.00 0.74 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 5 1 -0.03 -0.08 0.02 0.12 0.07 -0.02 0.01 0.05 -0.03 6 1 0.03 -0.08 -0.02 0.12 -0.07 -0.02 -0.01 0.05 0.03 7 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 8 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 9 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.02 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.02 0.00 0.01 14 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.01 0.03 15 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.01 -0.03 16 1 0.00 0.00 0.00 0.01 0.02 0.13 0.03 0.01 -0.01 17 1 0.00 0.01 0.00 0.02 0.18 -0.09 0.01 -0.02 0.01 18 1 0.00 0.01 0.00 0.02 -0.18 -0.09 -0.01 -0.02 -0.01 19 1 0.00 0.00 0.00 0.01 -0.02 0.13 -0.03 0.01 0.01 20 1 0.00 0.00 0.00 0.25 0.43 -0.28 -0.16 -0.49 0.15 21 1 0.00 0.00 0.00 -0.14 0.21 0.15 -0.08 0.42 0.13 22 1 0.00 0.00 0.00 -0.14 -0.21 0.15 0.08 0.42 -0.14 23 1 0.00 0.00 0.00 0.25 -0.43 -0.28 0.16 -0.49 -0.15 40 41 42 A A A Frequencies -- 1300.8746 1315.7747 1359.3660 Red. masses -- 1.2560 1.9281 1.3331 Frc consts -- 1.2523 1.9667 1.4514 IR Inten -- 0.6177 8.6519 0.9237 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 0.05 0.02 0.02 0.00 0.00 0.00 0.00 3 6 0.06 -0.06 -0.05 0.02 -0.02 0.00 0.00 0.00 0.00 4 1 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.36 0.46 -0.22 -0.13 -0.07 0.02 0.01 0.00 0.00 6 1 -0.36 0.46 0.22 -0.13 0.07 0.02 -0.01 0.00 0.00 7 1 0.00 -0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 8 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 11 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 12 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 13 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 14 6 0.00 0.00 0.00 0.06 0.13 -0.05 0.05 0.08 -0.05 15 6 0.00 0.00 0.00 0.06 -0.13 -0.05 -0.05 0.08 0.05 16 1 0.01 0.00 0.01 -0.06 0.02 0.04 0.16 -0.01 -0.28 17 1 0.00 -0.02 0.01 0.04 0.14 -0.12 0.03 0.22 -0.12 18 1 0.00 -0.02 -0.01 0.04 -0.14 -0.12 -0.03 0.22 0.12 19 1 -0.01 0.00 -0.01 -0.06 -0.02 0.04 -0.16 -0.01 0.28 20 1 0.02 0.04 -0.02 -0.13 -0.27 0.13 -0.13 -0.29 0.13 21 1 0.00 -0.05 -0.01 -0.23 0.42 0.23 0.18 -0.37 -0.17 22 1 0.00 -0.05 0.01 -0.23 -0.42 0.23 -0.18 -0.37 0.17 23 1 -0.02 0.04 0.02 -0.13 0.27 0.13 0.13 -0.29 -0.13 43 44 45 A A A Frequencies -- 1396.4432 1452.0453 1455.9476 Red. masses -- 1.5739 1.3485 2.7890 Frc consts -- 1.8083 1.6752 3.4833 IR Inten -- 2.6865 4.8751 55.3795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.02 2 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.22 -0.01 3 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.22 -0.01 4 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 5 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.40 -0.16 0.17 6 1 0.00 0.00 0.00 -0.11 0.15 0.05 -0.40 0.16 0.17 7 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 8 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 9 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 10 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.07 11 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.08 -0.05 12 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.08 -0.05 13 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.07 0.06 0.07 14 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 15 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 16 1 -0.16 -0.05 0.33 0.01 0.00 -0.01 0.20 -0.04 -0.15 17 1 -0.06 -0.41 0.26 0.00 0.01 -0.01 0.02 -0.09 0.06 18 1 0.06 -0.41 -0.26 0.00 0.01 0.01 0.02 0.09 0.06 19 1 0.16 -0.05 -0.33 -0.01 0.00 0.01 0.20 0.04 -0.15 20 1 -0.05 -0.17 0.08 0.01 0.01 -0.02 0.12 0.24 -0.04 21 1 0.10 -0.22 -0.07 -0.01 0.00 0.00 0.01 -0.20 -0.10 22 1 -0.10 -0.22 0.07 0.01 0.00 0.00 0.01 0.20 -0.10 23 1 0.05 -0.17 -0.08 -0.01 0.01 0.02 0.12 -0.24 -0.04 46 47 48 A A A Frequencies -- 1475.6009 1500.6840 1522.8886 Red. masses -- 1.8948 1.0932 1.1547 Frc consts -- 2.4308 1.4505 1.5778 IR Inten -- 13.3560 0.7426 8.9333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 3 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 4 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.01 5 1 -0.06 -0.03 0.05 -0.02 -0.01 0.00 -0.07 -0.03 0.04 6 1 -0.06 0.03 0.05 0.02 -0.01 0.00 -0.07 0.03 0.04 7 1 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 0.03 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.06 -0.01 -0.13 0.00 0.00 0.01 0.00 0.01 -0.01 11 6 -0.02 0.12 0.03 0.01 0.01 -0.02 0.00 -0.02 0.01 12 6 -0.02 -0.12 0.03 -0.01 0.01 0.02 0.00 0.02 0.01 13 6 0.06 0.01 -0.13 0.00 0.00 -0.01 0.00 -0.01 -0.01 14 6 -0.01 0.02 0.01 -0.03 0.04 0.03 -0.04 0.03 0.04 15 6 -0.01 -0.02 0.01 0.03 0.04 -0.03 -0.04 -0.03 0.04 16 1 -0.21 -0.01 0.47 0.01 0.00 -0.02 -0.02 0.00 0.02 17 1 -0.07 -0.25 0.27 0.00 -0.05 0.01 0.00 0.01 -0.01 18 1 -0.07 0.25 0.27 0.00 -0.05 -0.01 0.00 -0.01 -0.01 19 1 -0.21 0.01 0.47 -0.01 0.00 0.02 -0.02 0.00 0.02 20 1 -0.06 -0.05 0.08 0.01 -0.24 -0.43 0.01 -0.24 -0.42 21 1 -0.12 0.08 0.08 -0.45 -0.21 -0.01 0.45 0.22 0.01 22 1 -0.12 -0.08 0.08 0.45 -0.21 0.01 0.45 -0.22 0.02 23 1 -0.06 0.05 0.08 -0.01 -0.24 0.43 0.01 0.24 -0.42 49 50 51 A A A Frequencies -- 1558.5073 1565.1512 1606.7273 Red. masses -- 1.1608 3.7034 3.9083 Frc consts -- 1.6612 5.3451 5.9446 IR Inten -- 11.3945 9.1941 1.7509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.04 0.03 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 -0.02 0.00 -0.01 -0.18 0.02 -0.01 0.00 0.00 3 6 0.01 0.02 0.00 -0.01 0.18 0.02 0.01 0.00 0.00 4 1 0.66 0.00 0.20 -0.34 0.00 -0.09 0.00 0.00 0.00 5 1 0.00 0.00 -0.02 0.13 0.08 -0.17 0.02 -0.01 0.02 6 1 0.00 0.00 -0.02 0.13 -0.08 -0.17 -0.02 -0.01 -0.02 7 1 0.38 0.00 -0.58 -0.18 0.00 0.27 0.00 0.00 0.00 8 8 -0.01 0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 10 6 -0.01 -0.02 0.02 -0.04 -0.09 0.11 -0.09 -0.09 0.22 11 6 0.00 0.04 -0.02 0.02 0.23 -0.11 0.07 0.12 -0.22 12 6 0.00 -0.04 -0.02 0.02 -0.23 -0.11 -0.07 0.12 0.22 13 6 -0.01 0.02 0.02 -0.04 0.09 0.11 0.09 -0.09 -0.22 14 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.01 0.03 15 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.02 0.01 -0.03 16 1 0.01 -0.02 0.00 0.03 -0.10 0.01 0.15 -0.11 -0.25 17 1 0.00 -0.04 0.03 -0.01 -0.20 0.16 0.01 -0.45 0.09 18 1 0.00 0.04 0.03 -0.01 0.20 0.16 -0.01 -0.45 -0.09 19 1 0.01 0.02 0.00 0.03 0.10 0.01 -0.15 -0.11 0.25 20 1 0.01 -0.01 -0.05 0.06 0.00 -0.22 -0.03 0.05 0.12 21 1 0.06 0.00 -0.01 0.27 -0.02 -0.08 0.20 0.00 -0.07 22 1 0.06 0.00 -0.01 0.27 0.02 -0.07 -0.20 0.00 0.07 23 1 0.01 0.01 -0.05 0.06 0.00 -0.22 0.03 0.05 -0.12 52 53 54 A A A Frequencies -- 2952.6463 3014.7988 3030.0655 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5056 5.6814 5.7370 IR Inten -- 202.8028 36.2676 74.7252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.79 0.00 0.58 0.00 0.00 0.00 0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.04 0.03 0.02 0.03 -0.03 -0.02 15 6 0.00 0.00 0.00 0.04 0.03 -0.02 0.03 0.03 -0.02 16 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 20 1 0.01 0.00 0.00 0.51 -0.17 0.15 -0.48 0.16 -0.14 21 1 0.00 0.00 0.00 0.09 -0.14 0.39 0.10 -0.16 0.43 22 1 0.00 0.00 0.00 -0.09 -0.14 -0.39 0.10 0.16 0.43 23 1 0.01 0.00 0.00 -0.52 -0.17 -0.15 -0.48 -0.16 -0.14 55 56 57 A A A Frequencies -- 3033.9370 3058.1974 3095.9405 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1882 IR Inten -- 2.5936 52.0537 39.9958 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 0.01 0.00 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.96 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.01 -0.05 0.04 0.00 0.05 0.00 0.00 0.00 15 6 0.04 0.00 0.05 0.04 0.00 0.05 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.38 -0.14 0.09 -0.43 0.15 -0.11 0.00 0.00 0.00 21 1 -0.10 0.20 -0.52 -0.09 0.19 -0.48 0.00 0.00 0.00 22 1 0.10 0.20 0.52 -0.09 -0.19 -0.48 0.00 0.00 0.00 23 1 -0.39 -0.14 -0.09 -0.43 -0.15 -0.11 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3158.4323 3161.3356 3181.0606 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5056 IR Inten -- 16.7272 2.0137 26.5297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 11 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.04 12 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.04 13 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.08 0.63 -0.03 -0.09 0.67 -0.03 -0.04 0.30 -0.02 17 1 0.12 -0.16 -0.24 0.08 -0.10 -0.16 -0.26 0.31 0.49 18 1 -0.12 -0.16 0.24 0.08 0.10 -0.16 0.26 0.31 -0.49 19 1 0.09 0.63 0.03 -0.09 -0.67 -0.03 0.04 0.30 0.02 20 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 22 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 23 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8153 3234.7076 3254.3179 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7140 6.8812 IR Inten -- 22.7674 0.1554 7.2817 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 0.02 -0.04 -0.04 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.21 0.43 0.51 6 1 0.00 0.00 0.00 0.21 0.43 -0.51 -0.21 -0.44 0.51 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.247121805.500431945.14525 X 0.99964 0.00000 -0.02681 Y 0.00000 1.00000 0.00001 Z 0.02681 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95478 0.99958 0.92782 1 imaginary frequencies ignored. Zero-point vibrational energy 506375.4 (Joules/Mol) 121.02662 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.28 157.94 189.91 233.88 240.65 (Kelvin) 335.27 381.74 563.38 759.52 789.66 838.22 858.74 1008.88 1070.92 1119.00 1174.79 1176.34 1199.31 1216.87 1246.04 1328.15 1380.93 1382.41 1395.79 1448.91 1460.57 1471.07 1502.69 1537.87 1550.86 1593.38 1665.97 1700.06 1705.58 1721.58 1735.64 1761.68 1843.06 1871.67 1893.10 1955.82 2009.17 2089.17 2094.78 2123.06 2159.15 2191.09 2242.34 2251.90 2311.72 4248.19 4337.62 4359.58 4365.15 4400.06 4454.36 4544.27 4548.45 4576.83 4599.50 4654.02 4682.23 Zero-point correction= 0.192868 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157857 Sum of electronic and zero-point Energies= -500.315516 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350527 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.784 95.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.562 Vibrational 125.211 30.822 25.143 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.941 3.273 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.466 Vibration 6 0.654 1.790 1.856 Vibration 7 0.671 1.737 1.627 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.246151D-72 -72.608798 -167.187935 Total V=0 0.127124D+17 16.104228 37.081355 Vib (Bot) 0.518016D-86 -86.285657 -198.680068 Vib (Bot) 1 0.311603D+01 0.493602 1.136560 Vib (Bot) 2 0.186584D+01 0.270875 0.623713 Vib (Bot) 3 0.154369D+01 0.188561 0.434177 Vib (Bot) 4 0.124269D+01 0.094364 0.217281 Vib (Bot) 5 0.120592D+01 0.081318 0.187241 Vib (Bot) 6 0.844103D+00 -0.073604 -0.169480 Vib (Bot) 7 0.730136D+00 -0.136597 -0.314525 Vib (Bot) 8 0.457980D+00 -0.339153 -0.780929 Vib (Bot) 9 0.303551D+00 -0.517768 -1.192205 Vib (Bot) 10 0.286252D+00 -0.543252 -1.250883 Vib (Bot) 11 0.260881D+00 -0.583558 -1.343692 Vib (Bot) 12 0.250985D+00 -0.600352 -1.382361 Vib (V=0) 0.267527D+03 2.427368 5.589222 Vib (V=0) 1 0.365589D+01 0.562993 1.296340 Vib (V=0) 2 0.243167D+01 0.385905 0.888580 Vib (V=0) 3 0.212265D+01 0.326878 0.752664 Vib (V=0) 4 0.183951D+01 0.264702 0.609499 Vib (V=0) 5 0.180546D+01 0.256589 0.590818 Vib (V=0) 6 0.148108D+01 0.170577 0.392769 Vib (V=0) 7 0.138493D+01 0.141427 0.325648 Vib (V=0) 8 0.117805D+01 0.071162 0.163857 Vib (V=0) 9 0.108493D+01 0.035402 0.081516 Vib (V=0) 10 0.107614D+01 0.031870 0.073383 Vib (V=0) 11 0.106397D+01 0.026928 0.062004 Vib (V=0) 12 0.105946D+01 0.025084 0.057758 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644585D+06 5.809280 13.376362 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000872 -0.000013615 0.000005838 2 6 0.000022579 -0.000001613 -0.000002490 3 6 -0.000015560 -0.000003907 0.000009084 4 1 0.000002239 0.000003771 0.000000367 5 1 -0.000004345 -0.000001678 0.000005056 6 1 0.000001357 -0.000000499 0.000000349 7 1 -0.000002169 -0.000004959 0.000002853 8 8 -0.000017376 0.000013429 -0.000011750 9 8 0.000007649 0.000011886 0.000000602 10 6 -0.000002437 -0.000000665 -0.000001063 11 6 0.000003886 0.000000283 -0.000003426 12 6 0.000003635 -0.000001997 0.000001654 13 6 0.000003842 -0.000001171 0.000002936 14 6 -0.000000912 0.000000243 -0.000000914 15 6 -0.000004095 0.000001299 -0.000003566 16 1 -0.000000661 0.000000002 -0.000001737 17 1 0.000001179 0.000000198 -0.000000201 18 1 0.000001922 -0.000000224 0.000000187 19 1 0.000000157 0.000000202 -0.000001389 20 1 0.000000062 -0.000000406 -0.000002098 21 1 0.000001101 -0.000000267 0.000001904 22 1 -0.000001336 -0.000000433 -0.000000957 23 1 0.000000155 0.000000120 -0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022579 RMS 0.000005572 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009069 RMS 0.000002066 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 --- -0.02641 0.00050 0.00201 0.00258 0.00347 Eigenvalues --- 0.00682 0.00910 0.01108 0.01193 0.01257 Eigenvalues --- 0.01412 0.01587 0.01778 0.01952 0.02444 Eigenvalues --- 0.02851 0.02959 0.03240 0.03334 0.03568 Eigenvalues --- 0.03815 0.04891 0.05068 0.05282 0.05959 Eigenvalues --- 0.06261 0.06845 0.07158 0.08157 0.08339 Eigenvalues --- 0.08805 0.09725 0.10483 0.11323 0.11488 Eigenvalues --- 0.11566 0.12594 0.13458 0.15652 0.18182 Eigenvalues --- 0.21906 0.23907 0.26219 0.26629 0.27881 Eigenvalues --- 0.28350 0.30521 0.31170 0.31342 0.32150 Eigenvalues --- 0.32647 0.33036 0.33204 0.33805 0.34718 Eigenvalues --- 0.35325 0.35342 0.35752 0.35905 0.40487 Eigenvalues --- 0.41771 0.42920 0.43981 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D17 D10 1 0.51178 0.48463 0.21293 -0.19675 -0.19561 R13 D28 R12 D9 D13 1 0.19352 0.17501 0.17415 0.17161 -0.14940 Angle between quadratic step and forces= 73.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021630 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 0.00000 0.00000 0.00001 0.00001 2.06702 R2 2.08770 0.00000 0.00000 -0.00001 -0.00001 2.08770 R3 2.68510 -0.00001 0.00000 -0.00002 -0.00002 2.68508 R4 2.68503 0.00001 0.00000 0.00005 0.00005 2.68508 R5 2.61518 0.00000 0.00000 -0.00001 -0.00001 2.61517 R6 2.04267 0.00000 0.00000 -0.00002 -0.00002 2.04265 R7 2.63211 0.00000 0.00000 -0.00003 -0.00003 2.63208 R8 4.34115 0.00001 0.00000 0.00042 0.00042 4.34157 R9 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R10 2.63211 0.00000 0.00000 -0.00003 -0.00003 2.63208 R11 4.34192 0.00000 0.00000 -0.00035 -0.00035 4.34156 R12 4.75012 0.00000 0.00000 0.00015 0.00015 4.75027 R13 4.75061 0.00000 0.00000 -0.00035 -0.00035 4.75026 R14 4.41744 0.00000 0.00000 0.00002 0.00002 4.41746 R15 2.61366 0.00000 0.00000 0.00001 0.00001 2.61367 R16 2.86171 0.00000 0.00000 0.00000 0.00000 2.86172 R17 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R18 2.66571 0.00000 0.00000 0.00000 0.00000 2.66572 R19 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R20 2.61367 0.00000 0.00000 -0.00001 -0.00001 2.61367 R21 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R22 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R23 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R24 2.94250 0.00000 0.00000 0.00001 0.00001 2.94251 R25 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R26 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R27 2.07397 0.00000 0.00000 -0.00001 -0.00001 2.07396 R28 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 A1 1.92834 0.00000 0.00000 -0.00004 -0.00004 1.92830 A2 1.91293 0.00000 0.00000 0.00004 0.00004 1.91297 A3 1.91301 0.00000 0.00000 -0.00004 -0.00004 1.91297 A4 1.91842 0.00000 0.00000 -0.00003 -0.00003 1.91839 A5 1.91835 0.00000 0.00000 0.00004 0.00004 1.91839 A6 1.87195 0.00000 0.00000 0.00004 0.00004 1.87199 A7 2.21771 0.00001 0.00000 0.00008 0.00008 2.21779 A8 1.90141 -0.00001 0.00000 0.00000 0.00000 1.90140 A9 1.86861 0.00000 0.00000 -0.00006 -0.00006 1.86856 A10 2.03574 0.00000 0.00000 -0.00009 -0.00009 2.03565 A11 1.78631 0.00001 0.00000 0.00024 0.00024 1.78655 A12 2.21785 0.00000 0.00000 -0.00007 -0.00007 2.21779 A13 1.90135 0.00000 0.00000 0.00005 0.00005 1.90140 A14 1.86850 0.00000 0.00000 0.00006 0.00006 1.86856 A15 2.03569 0.00000 0.00000 -0.00004 -0.00004 2.03565 A16 1.78649 0.00000 0.00000 0.00006 0.00006 1.78655 A17 1.81858 0.00000 0.00000 0.00014 0.00014 1.81872 A18 0.91793 0.00000 0.00000 0.00005 0.00005 0.91798 A19 1.84805 0.00001 0.00000 0.00013 0.00013 1.84818 A20 1.84810 0.00000 0.00000 0.00008 0.00008 1.84818 A21 1.69914 0.00000 0.00000 0.00015 0.00015 1.69929 A22 1.64495 0.00000 0.00000 0.00008 0.00008 1.64503 A23 1.73717 0.00000 0.00000 -0.00009 -0.00009 1.73708 A24 2.14102 0.00000 0.00000 0.00019 0.00019 2.14121 A25 1.44935 0.00000 0.00000 0.00000 0.00000 1.44935 A26 1.46655 0.00000 0.00000 -0.00006 -0.00006 1.46649 A27 2.10512 0.00000 0.00000 -0.00007 -0.00007 2.10505 A28 2.07651 0.00000 0.00000 0.00001 0.00001 2.07652 A29 2.02400 0.00000 0.00000 0.00000 0.00000 2.02401 A30 2.06881 0.00000 0.00000 -0.00001 -0.00001 2.06879 A31 2.09655 0.00000 0.00000 0.00001 0.00001 2.09656 A32 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A33 2.06878 0.00000 0.00000 0.00001 0.00001 2.06879 A34 2.09084 0.00000 0.00000 0.00000 0.00000 2.09085 A35 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09656 A36 1.69930 0.00000 0.00000 -0.00001 -0.00001 1.69929 A37 1.64520 0.00000 0.00000 -0.00017 -0.00017 1.64503 A38 1.73703 0.00000 0.00000 0.00005 0.00005 1.73708 A39 2.14124 0.00000 0.00000 -0.00003 -0.00003 2.14121 A40 1.44948 0.00000 0.00000 -0.00012 -0.00012 1.44935 A41 1.46647 0.00000 0.00000 0.00003 0.00003 1.46650 A42 2.10502 0.00000 0.00000 0.00004 0.00004 2.10505 A43 2.07650 0.00000 0.00000 0.00002 0.00002 2.07652 A44 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A45 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A46 1.88513 0.00000 0.00000 0.00002 0.00002 1.88515 A47 1.92308 0.00000 0.00000 -0.00001 -0.00001 1.92307 A48 1.90576 0.00000 0.00000 0.00000 0.00000 1.90575 A49 1.93714 0.00000 0.00000 0.00001 0.00001 1.93715 A50 1.83811 0.00000 0.00000 -0.00002 -0.00002 1.83810 A51 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A52 1.92304 0.00000 0.00000 0.00003 0.00003 1.92307 A53 1.88518 0.00000 0.00000 -0.00003 -0.00003 1.88515 A54 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A55 1.90576 0.00000 0.00000 -0.00001 -0.00001 1.90575 A56 1.83809 0.00000 0.00000 0.00000 0.00000 1.83810 A57 1.77126 0.00000 0.00000 -0.00017 -0.00017 1.77109 D1 -2.37501 0.00000 0.00000 0.00084 0.00084 -2.37418 D2 1.78562 0.00000 0.00000 0.00088 0.00088 1.78650 D3 -0.29943 0.00000 0.00000 0.00083 0.00083 -0.29860 D4 2.37495 0.00000 0.00000 -0.00077 -0.00077 2.37418 D5 -1.78567 0.00000 0.00000 -0.00083 -0.00083 -1.78650 D6 0.29942 0.00000 0.00000 -0.00082 -0.00082 0.29860 D7 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00000 D8 2.59309 0.00000 0.00000 -0.00005 -0.00005 2.59305 D9 -1.77028 0.00000 0.00000 0.00008 0.00008 -1.77021 D10 -2.59319 0.00000 0.00000 0.00014 0.00014 -2.59305 D11 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D12 1.91978 0.00001 0.00000 0.00015 0.00015 1.91993 D13 1.77031 0.00000 0.00000 -0.00010 -0.00010 1.77021 D14 -1.91972 0.00000 0.00000 -0.00021 -0.00021 -1.91993 D15 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D16 0.18603 0.00000 0.00000 -0.00053 -0.00053 0.18551 D17 -2.47143 0.00000 0.00000 -0.00051 -0.00051 -2.47194 D18 2.16041 0.00000 0.00000 -0.00048 -0.00048 2.15993 D19 0.99620 0.00000 0.00000 0.00004 0.00004 0.99624 D20 -1.12667 0.00000 0.00000 0.00004 0.00004 -1.12664 D21 3.11029 0.00000 0.00000 0.00007 0.00007 3.11036 D22 -1.00232 0.00000 0.00000 -0.00004 -0.00004 -1.00236 D23 -3.12520 0.00000 0.00000 -0.00004 -0.00004 -3.12524 D24 1.11177 0.00000 0.00000 -0.00001 -0.00001 1.11176 D25 -1.28035 0.00000 0.00000 -0.00013 -0.00013 -1.28048 D26 2.44562 0.00000 0.00000 -0.00004 -0.00004 2.44559 D27 -0.18599 0.00000 0.00000 0.00048 0.00048 -0.18551 D28 2.47157 0.00000 0.00000 0.00037 0.00037 2.47194 D29 -2.16030 0.00000 0.00000 0.00037 0.00037 -2.15993 D30 -0.99635 0.00000 0.00000 0.00010 0.00010 -0.99625 D31 1.12656 0.00000 0.00000 0.00007 0.00007 1.12663 D32 -3.11044 0.00000 0.00000 0.00008 0.00008 -3.11036 D33 1.00215 0.00000 0.00000 0.00021 0.00021 1.00236 D34 3.12506 0.00000 0.00000 0.00018 0.00018 3.12524 D35 -1.11194 0.00000 0.00000 0.00018 0.00018 -1.11176 D36 -2.43154 0.00000 0.00000 -0.00003 -0.00003 -2.43157 D37 -0.30072 0.00000 0.00000 -0.00006 -0.00006 -0.30078 D38 1.74388 0.00000 0.00000 -0.00004 -0.00004 1.74384 D39 -0.33830 0.00000 0.00000 0.00023 0.00023 -0.33807 D40 0.42684 0.00000 0.00000 0.00007 0.00007 0.42691 D41 1.15162 0.00000 0.00000 0.00005 0.00005 1.15167 D42 -1.74206 0.00000 0.00000 0.00007 0.00007 -1.74199 D43 1.20159 0.00000 0.00000 -0.00003 -0.00003 1.20156 D44 -1.69208 0.00000 0.00000 -0.00001 -0.00001 -1.69209 D45 -0.58307 0.00000 0.00000 -0.00013 -0.00013 -0.58320 D46 2.80644 0.00000 0.00000 -0.00010 -0.00010 2.80633 D47 2.98786 0.00000 0.00000 0.00003 0.00003 2.98789 D48 0.09418 0.00000 0.00000 0.00005 0.00005 0.09424 D49 -1.21284 0.00000 0.00000 0.00013 0.00013 -1.21271 D50 0.96295 0.00000 0.00000 0.00015 0.00015 0.96311 D51 2.96216 0.00000 0.00000 0.00016 0.00016 2.96232 D52 -1.61253 0.00000 0.00000 0.00013 0.00013 -1.61241 D53 0.56326 0.00000 0.00000 0.00015 0.00015 0.56341 D54 2.56247 0.00000 0.00000 0.00016 0.00016 2.56263 D55 0.55226 0.00000 0.00000 0.00034 0.00034 0.55261 D56 2.72806 0.00000 0.00000 0.00037 0.00037 2.72843 D57 -1.55592 0.00000 0.00000 0.00037 0.00037 -1.55555 D58 -3.00637 0.00000 0.00000 0.00019 0.00019 -3.00618 D59 -0.83058 0.00000 0.00000 0.00022 0.00022 -0.83036 D60 1.16863 0.00000 0.00000 0.00022 0.00022 1.16885 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -2.89445 0.00000 0.00000 -0.00004 -0.00004 -2.89448 D63 2.89452 0.00000 0.00000 -0.00003 -0.00003 2.89449 D64 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D65 -1.15180 0.00000 0.00000 0.00014 0.00014 -1.15166 D66 -1.20167 0.00000 0.00000 0.00011 0.00011 -1.20156 D67 0.58326 0.00000 0.00000 -0.00006 -0.00006 0.58320 D68 -2.98797 0.00000 0.00000 0.00007 0.00007 -2.98789 D69 1.74182 0.00000 0.00000 0.00017 0.00017 1.74199 D70 1.69196 0.00000 0.00000 0.00014 0.00014 1.69209 D71 -2.80630 0.00000 0.00000 -0.00003 -0.00003 -2.80633 D72 -0.09434 0.00000 0.00000 0.00010 0.00010 -0.09424 D73 1.21253 0.00000 0.00000 0.00017 0.00017 1.21271 D74 -2.96250 0.00000 0.00000 0.00018 0.00018 -2.96232 D75 -0.96328 0.00000 0.00000 0.00017 0.00017 -0.96311 D76 1.61223 0.00000 0.00000 0.00017 0.00017 1.61240 D77 -2.56281 0.00000 0.00000 0.00018 0.00018 -2.56263 D78 -0.56359 0.00000 0.00000 0.00017 0.00017 -0.56342 D79 -0.55290 0.00000 0.00000 0.00028 0.00028 -0.55261 D80 1.55525 0.00000 0.00000 0.00029 0.00029 1.55554 D81 -2.72871 0.00000 0.00000 0.00028 0.00028 -2.72843 D82 3.00603 0.00000 0.00000 0.00015 0.00015 3.00617 D83 -1.16901 0.00000 0.00000 0.00015 0.00015 -1.16886 D84 0.83022 0.00000 0.00000 0.00014 0.00014 0.83036 D85 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D86 -2.16767 0.00000 0.00000 -0.00043 -0.00043 -2.16811 D87 2.09679 0.00000 0.00000 -0.00043 -0.00043 2.09636 D88 -2.09594 0.00000 0.00000 -0.00042 -0.00042 -2.09636 D89 2.01918 0.00000 0.00000 -0.00046 -0.00046 2.01872 D90 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D91 2.16851 0.00000 0.00000 -0.00040 -0.00040 2.16811 D92 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D93 -2.01828 0.00000 0.00000 -0.00044 -0.00044 -2.01872 D94 -0.62074 0.00000 0.00000 -0.00009 -0.00009 -0.62083 D95 1.57331 0.00000 0.00000 -0.00007 -0.00007 1.57324 D96 -2.64964 0.00000 0.00000 -0.00007 -0.00007 -2.64971 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001174 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.228673D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1048 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4209 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4209 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3839 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0809 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,13) 2.2972 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0809 -DE/DX = 0.0 ! ! R10 R(3,9) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,10) 2.2976 -DE/DX = 0.0 ! ! R12 R(5,13) 2.5137 -DE/DX = 0.0 ! ! R13 R(6,10) 2.5139 -DE/DX = 0.0 ! ! R14 R(6,21) 2.3376 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3831 -DE/DX = 0.0 ! ! R16 R(10,15) 1.5144 -DE/DX = 0.0 ! ! R17 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4106 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0863 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3831 -DE/DX = 0.0 ! ! R21 R(12,18) 1.0863 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5144 -DE/DX = 0.0 ! ! R23 R(13,19) 1.0883 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5571 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0978 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0975 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0975 -DE/DX = 0.0 ! ! R28 R(15,23) 1.0978 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.4859 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.6027 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.6073 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.9172 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.9134 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2549 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.0655 -DE/DX = 0.0 ! ! A8 A(3,2,8) 108.9426 -DE/DX = 0.0 ! ! A9 A(3,2,13) 107.0637 -DE/DX = 0.0 ! ! A10 A(5,2,8) 116.6395 -DE/DX = 0.0 ! ! A11 A(8,2,13) 102.3481 -DE/DX = 0.0 ! ! A12 A(2,3,6) 127.0736 -DE/DX = 0.0 ! ! A13 A(2,3,9) 108.9393 -DE/DX = 0.0 ! ! A14 A(2,3,10) 107.0574 -DE/DX = 0.0 ! ! A15 A(6,3,9) 116.6365 -DE/DX = 0.0 ! ! A16 A(9,3,10) 102.3583 -DE/DX = 0.0 ! ! A17 A(3,6,21) 104.197 -DE/DX = 0.0 ! ! A18 A(10,6,21) 52.5934 -DE/DX = 0.0 ! ! A19 A(1,8,2) 105.8854 -DE/DX = 0.0 ! ! A20 A(1,9,3) 105.8886 -DE/DX = 0.0 ! ! A21 A(3,10,11) 97.3535 -DE/DX = 0.0 ! ! A22 A(3,10,15) 94.2485 -DE/DX = 0.0 ! ! A23 A(3,10,16) 99.5327 -DE/DX = 0.0 ! ! A24 A(6,10,11) 122.6712 -DE/DX = 0.0 ! ! A25 A(6,10,15) 83.0415 -DE/DX = 0.0 ! ! A26 A(6,10,16) 84.0274 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.6146 -DE/DX = 0.0 ! ! A28 A(11,10,16) 118.9754 -DE/DX = 0.0 ! ! A29 A(15,10,16) 115.9669 -DE/DX = 0.0 ! ! A30 A(10,11,12) 118.5339 -DE/DX = 0.0 ! ! A31 A(10,11,17) 120.1234 -DE/DX = 0.0 ! ! A32 A(12,11,17) 119.7967 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.5324 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.7965 -DE/DX = 0.0 ! ! A35 A(13,12,18) 120.1243 -DE/DX = 0.0 ! ! A36 A(2,13,12) 97.3627 -DE/DX = 0.0 ! ! A37 A(2,13,14) 94.2629 -DE/DX = 0.0 ! ! A38 A(2,13,19) 99.5244 -DE/DX = 0.0 ! ! A39 A(5,13,12) 122.6842 -DE/DX = 0.0 ! ! A40 A(5,13,14) 83.0488 -DE/DX = 0.0 ! ! A41 A(5,13,19) 84.0223 -DE/DX = 0.0 ! ! A42 A(12,13,14) 120.6087 -DE/DX = 0.0 ! ! A43 A(12,13,19) 118.9746 -DE/DX = 0.0 ! ! A44 A(14,13,19) 115.9672 -DE/DX = 0.0 ! ! A45 A(13,14,15) 112.8241 -DE/DX = 0.0 ! ! A46 A(13,14,20) 108.01 -DE/DX = 0.0 ! ! A47 A(13,14,22) 110.1843 -DE/DX = 0.0 ! ! A48 A(15,14,20) 109.1919 -DE/DX = 0.0 ! ! A49 A(15,14,22) 110.9898 -DE/DX = 0.0 ! ! A50 A(20,14,22) 105.3161 -DE/DX = 0.0 ! ! A51 A(10,15,14) 112.824 -DE/DX = 0.0 ! ! A52 A(10,15,21) 110.1822 -DE/DX = 0.0 ! ! A53 A(10,15,23) 108.0128 -DE/DX = 0.0 ! ! A54 A(14,15,21) 110.9903 -DE/DX = 0.0 ! ! A55 A(14,15,23) 109.1921 -DE/DX = 0.0 ! ! A56 A(21,15,23) 105.3149 -DE/DX = 0.0 ! ! A57 A(6,21,15) 101.4858 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -136.0781 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 102.3084 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -17.1559 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 136.0745 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -102.3115 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 17.1553 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0036 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 148.5733 -DE/DX = 0.0 ! ! D9 D(5,2,3,10) -101.4297 -DE/DX = 0.0 ! ! D10 D(8,2,3,6) -148.5787 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) -0.0018 -DE/DX = 0.0 ! ! D12 D(8,2,3,10) 109.9952 -DE/DX = 0.0 ! ! D13 D(13,2,3,6) 101.4315 -DE/DX = 0.0 ! ! D14 D(13,2,3,9) -109.9916 -DE/DX = 0.0 ! ! D15 D(13,2,3,10) 0.0054 -DE/DX = 0.0 ! ! D16 D(3,2,8,1) 10.6588 -DE/DX = 0.0 ! ! D17 D(5,2,8,1) -141.6023 -DE/DX = 0.0 ! ! D18 D(13,2,8,1) 123.7824 -DE/DX = 0.0 ! ! D19 D(3,2,13,12) 57.0783 -DE/DX = 0.0 ! ! D20 D(3,2,13,14) -64.5536 -DE/DX = 0.0 ! ! D21 D(3,2,13,19) 178.2066 -DE/DX = 0.0 ! ! D22 D(8,2,13,12) -57.4288 -DE/DX = 0.0 ! ! D23 D(8,2,13,14) -179.0607 -DE/DX = 0.0 ! ! D24 D(8,2,13,19) 63.6995 -DE/DX = 0.0 ! ! D25 D(2,3,6,21) -73.3584 -DE/DX = 0.0 ! ! D26 D(9,3,6,21) 140.1239 -DE/DX = 0.0 ! ! D27 D(2,3,9,1) -10.6564 -DE/DX = 0.0 ! ! D28 D(6,3,9,1) 141.6103 -DE/DX = 0.0 ! ! D29 D(10,3,9,1) -123.7763 -DE/DX = 0.0 ! ! D30 D(2,3,10,11) -57.0864 -DE/DX = 0.0 ! ! D31 D(2,3,10,15) 64.5472 -DE/DX = 0.0 ! ! D32 D(2,3,10,16) -178.2151 -DE/DX = 0.0 ! ! D33 D(9,3,10,11) 57.419 -DE/DX = 0.0 ! ! D34 D(9,3,10,15) 179.0527 -DE/DX = 0.0 ! ! D35 D(9,3,10,16) -63.7097 -DE/DX = 0.0 ! ! D36 D(21,6,10,11) -139.3169 -DE/DX = 0.0 ! ! D37 D(21,6,10,15) -17.2302 -DE/DX = 0.0 ! ! D38 D(21,6,10,16) 99.917 -DE/DX = 0.0 ! ! D39 D(3,6,21,15) -19.3831 -DE/DX = 0.0 ! ! D40 D(10,6,21,15) 24.4563 -DE/DX = 0.0 ! ! D41 D(3,10,11,12) 65.9829 -DE/DX = 0.0 ! ! D42 D(3,10,11,17) -99.8125 -DE/DX = 0.0 ! ! D43 D(6,10,11,12) 68.8462 -DE/DX = 0.0 ! ! D44 D(6,10,11,17) -96.9493 -DE/DX = 0.0 ! ! D45 D(15,10,11,12) -33.4076 -DE/DX = 0.0 ! ! D46 D(15,10,11,17) 160.797 -DE/DX = 0.0 ! ! D47 D(16,10,11,12) 171.1918 -DE/DX = 0.0 ! ! D48 D(16,10,11,17) 5.3964 -DE/DX = 0.0 ! ! D49 D(3,10,15,14) -69.4908 -DE/DX = 0.0 ! ! D50 D(3,10,15,21) 55.173 -DE/DX = 0.0 ! ! D51 D(3,10,15,23) 169.7193 -DE/DX = 0.0 ! ! D52 D(6,10,15,14) -92.3913 -DE/DX = 0.0 ! ! D53 D(6,10,15,21) 32.2725 -DE/DX = 0.0 ! ! D54 D(6,10,15,23) 146.8187 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 31.6424 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) 156.3062 -DE/DX = 0.0 ! ! D57 D(11,10,15,23) -89.1476 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -172.2523 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) -47.5885 -DE/DX = 0.0 ! ! D60 D(16,10,15,23) 66.9577 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) 0.0006 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) -165.8397 -DE/DX = 0.0 ! ! D63 D(17,11,12,13) 165.8436 -DE/DX = 0.0 ! ! D64 D(17,11,12,18) 0.0034 -DE/DX = 0.0 ! ! D65 D(11,12,13,2) -65.9933 -DE/DX = 0.0 ! ! D66 D(11,12,13,5) -68.8505 -DE/DX = 0.0 ! ! D67 D(11,12,13,14) 33.4185 -DE/DX = 0.0 ! ! D68 D(11,12,13,19) -171.1978 -DE/DX = 0.0 ! ! D69 D(18,12,13,2) 99.7992 -DE/DX = 0.0 ! ! D70 D(18,12,13,5) 96.942 -DE/DX = 0.0 ! ! D71 D(18,12,13,14) -160.789 -DE/DX = 0.0 ! ! D72 D(18,12,13,19) -5.4053 -DE/DX = 0.0 ! ! D73 D(2,13,14,15) 69.4731 -DE/DX = 0.0 ! ! D74 D(2,13,14,20) -169.739 -DE/DX = 0.0 ! ! D75 D(2,13,14,22) -55.1917 -DE/DX = 0.0 ! ! D76 D(5,13,14,15) 92.3737 -DE/DX = 0.0 ! ! D77 D(5,13,14,20) -146.8384 -DE/DX = 0.0 ! ! D78 D(5,13,14,22) -32.2911 -DE/DX = 0.0 ! ! D79 D(12,13,14,15) -31.6786 -DE/DX = 0.0 ! ! D80 D(12,13,14,20) 89.1093 -DE/DX = 0.0 ! ! D81 D(12,13,14,22) -156.3434 -DE/DX = 0.0 ! ! D82 D(19,13,14,15) 172.2328 -DE/DX = 0.0 ! ! D83 D(19,13,14,20) -66.9794 -DE/DX = 0.0 ! ! D84 D(19,13,14,22) 47.5679 -DE/DX = 0.0 ! ! D85 D(13,14,15,10) 0.0227 -DE/DX = 0.0 ! ! D86 D(13,14,15,21) -124.1984 -DE/DX = 0.0 ! ! D87 D(13,14,15,23) 120.1375 -DE/DX = 0.0 ! ! D88 D(20,14,15,10) -120.0885 -DE/DX = 0.0 ! ! D89 D(20,14,15,21) 115.6903 -DE/DX = 0.0 ! ! D90 D(20,14,15,23) 0.0263 -DE/DX = 0.0 ! ! D91 D(22,14,15,10) 124.2464 -DE/DX = 0.0 ! ! D92 D(22,14,15,21) 0.0253 -DE/DX = 0.0 ! ! D93 D(22,14,15,23) -115.6388 -DE/DX = 0.0 ! ! D94 D(10,15,21,6) -35.5658 -DE/DX = 0.0 ! ! D95 D(14,15,21,6) 90.1439 -DE/DX = 0.0 ! ! 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GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 53 minutes 13.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 19:35:47 2018.